Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254794/Gau-2745.inp" -scrdir="/scratch/8254794/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 2750. 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-p018.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 0.30584 -1.85104 -0.38459 6 1.05121 -1.54167 0.35283 1 0.71761 -1.88677 1.33678 1 2.00335 -2.02251 0.11233 6 1.22166 -0.02484 0.37085 6 -0.05841 0.77263 0.6658 1 0.17568 1.83588 0.53389 1 -0.31344 0.64045 1.72517 6 -1.30439 0.44982 -0.17468 1 -1.01943 0.12464 -1.18352 6 -2.27112 1.62815 -0.25804 1 -1.81917 2.44731 -0.82982 1 -2.52029 1.9957 0.74471 1 -3.19589 1.32822 -0.75853 6 2.36143 0.41194 1.29147 1 2.14566 0.10338 2.32043 1 2.48678 1.50021 1.27545 1 3.3008 -0.05348 0.97965 8 1.56546 0.42838 -1.0218 8 2.65377 -0.13854 -1.50708 8 -1.91161 -0.66966 0.50387 8 -3.00473 -1.15493 -0.33112 1 -2.69291 -2.06018 -0.51219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 estimate D2E/DX2 ! ! R2 R(2,3) 1.0948 estimate D2E/DX2 ! ! R3 R(2,4) 1.0934 estimate D2E/DX2 ! ! R4 R(2,5) 1.5265 estimate D2E/DX2 ! ! R5 R(5,6) 1.5367 estimate D2E/DX2 ! ! R6 R(5,15) 1.5289 estimate D2E/DX2 ! ! R7 R(5,19) 1.5044 estimate D2E/DX2 ! ! R8 R(6,7) 1.0967 estimate D2E/DX2 ! ! R9 R(6,8) 1.0976 estimate D2E/DX2 ! ! R10 R(6,9) 1.5372 estimate D2E/DX2 ! ! R11 R(9,10) 1.0976 estimate D2E/DX2 ! ! R12 R(9,11) 1.5264 estimate D2E/DX2 ! ! R13 R(9,21) 1.443 estimate D2E/DX2 ! ! R14 R(11,12) 1.0965 estimate D2E/DX2 ! ! R15 R(11,13) 1.0967 estimate D2E/DX2 ! ! R16 R(11,14) 1.0935 estimate D2E/DX2 ! ! R17 R(15,16) 1.0957 estimate D2E/DX2 ! ! R18 R(15,17) 1.0956 estimate D2E/DX2 ! ! R19 R(15,18) 1.0937 estimate D2E/DX2 ! ! R20 R(19,20) 1.3196 estimate D2E/DX2 ! ! R21 R(21,22) 1.4586 estimate D2E/DX2 ! ! R22 R(22,23) 0.9744 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.0168 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.717 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.4258 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.9294 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.673 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.0195 estimate D2E/DX2 ! ! A7 A(2,5,6) 115.1452 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.9768 estimate D2E/DX2 ! ! A9 A(2,5,19) 108.2979 estimate D2E/DX2 ! ! A10 A(6,5,15) 110.9262 estimate D2E/DX2 ! ! A11 A(6,5,19) 102.2225 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.5181 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.5923 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.439 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.4676 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.4058 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.1102 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.3048 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.7517 estimate D2E/DX2 ! ! A20 A(6,9,11) 112.4006 estimate D2E/DX2 ! ! A21 A(6,9,21) 104.2932 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.0562 estimate D2E/DX2 ! ! A23 A(10,9,21) 108.1563 estimate D2E/DX2 ! ! A24 A(11,9,21) 110.9801 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.1301 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.6519 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.4187 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.6683 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.3508 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.559 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.7692 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.1168 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.307 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.4207 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.4834 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.6785 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.5468 estimate D2E/DX2 ! ! A38 A(9,21,22) 107.7137 estimate D2E/DX2 ! ! A39 A(21,22,23) 100.1149 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 57.9765 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -174.0789 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -55.6983 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -61.5714 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 66.3732 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -175.2462 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 178.6314 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -53.4241 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 64.9565 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -173.5169 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 71.7719 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -51.3522 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 58.0141 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -56.6971 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -179.8212 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -56.3523 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -171.0635 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 65.8124 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -61.4324 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 178.6496 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 58.0537 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 68.7242 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -51.1938 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -171.7896 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 179.725 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 59.807 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -60.7889 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -57.7403 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -179.7156 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 63.4383 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -31.1804 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -154.7426 estimate D2E/DX2 ! ! D33 D(5,6,9,21) 84.9494 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 90.7177 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -32.8445 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -153.1525 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -154.3727 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 82.0651 estimate D2E/DX2 ! ! D39 D(8,6,9,21) -38.2429 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 67.1552 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -53.0089 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -173.2245 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -56.7941 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -176.9582 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 62.8262 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -176.4821 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 63.3537 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -56.8618 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -172.4784 estimate D2E/DX2 ! ! D50 D(10,9,21,22) -54.5515 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 66.2651 estimate D2E/DX2 ! ! D52 D(9,21,22,23) 118.3446 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 0.305839 -1.851035 -0.384593 2 6 0 1.051211 -1.541667 0.352833 3 1 0 0.717611 -1.886769 1.336779 4 1 0 2.003348 -2.022515 0.112328 5 6 0 1.221659 -0.024837 0.370846 6 6 0 -0.058406 0.772633 0.665795 7 1 0 0.175677 1.835878 0.533892 8 1 0 -0.313444 0.640446 1.725174 9 6 0 -1.304390 0.449817 -0.174684 10 1 0 -1.019431 0.124638 -1.183517 11 6 0 -2.271116 1.628151 -0.258036 12 1 0 -1.819168 2.447312 -0.829819 13 1 0 -2.520294 1.995696 0.744713 14 1 0 -3.195893 1.328224 -0.758531 15 6 0 2.361431 0.411938 1.291466 16 1 0 2.145661 0.103384 2.320428 17 1 0 2.486777 1.500209 1.275446 18 1 0 3.300805 -0.053481 0.979651 19 8 0 1.565458 0.428376 -1.021803 20 8 0 2.653770 -0.138539 -1.507084 21 8 0 -1.911609 -0.669661 0.503868 22 8 0 -3.004732 -1.154928 -0.331118 23 1 0 -2.692907 -2.060182 -0.512188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093199 0.000000 3 H 1.770298 1.094776 0.000000 4 H 1.777040 1.093445 1.780682 0.000000 5 C 2.178167 1.526483 2.157286 2.160691 0.000000 6 C 2.849495 2.585571 2.850411 3.517102 1.536724 7 H 3.801826 3.493874 3.846612 4.290139 2.140776 8 H 3.322966 2.916714 2.756944 3.880742 2.152521 9 C 2.816171 3.129399 3.439861 4.139557 2.627513 10 H 2.509562 3.069935 3.662645 3.927680 2.731460 11 C 4.331449 4.632360 4.881658 5.633434 3.915015 12 H 4.815565 5.054671 5.469338 5.956393 4.098749 13 H 4.905069 5.042039 5.090001 6.083524 4.269021 14 H 4.744433 5.244931 5.481060 6.246435 4.756157 15 C 3.486500 2.532643 2.826349 2.728580 1.528854 16 H 3.810753 2.788448 2.639621 3.068453 2.161271 17 H 4.329325 3.487847 3.821692 3.741140 2.178208 18 H 3.749958 2.769164 3.187691 2.512516 2.166636 19 O 2.681118 2.456653 3.411986 2.735849 1.504351 20 O 3.115350 2.827765 3.859090 2.568056 2.364422 21 O 2.664973 3.092169 3.014613 4.160578 3.201697 22 O 3.383387 4.131347 4.144069 5.101982 4.430828 23 H 3.008737 3.877569 3.883347 4.737747 4.499578 6 7 8 9 10 6 C 0.000000 7 H 1.096669 0.000000 8 H 1.097635 1.757114 0.000000 9 C 1.537235 2.147986 2.151226 0.000000 10 H 2.182526 2.702983 3.037262 1.097582 0.000000 11 C 2.545871 2.580135 2.956546 1.526426 2.164205 12 H 2.853365 2.492582 3.472745 2.164298 2.481833 13 H 2.750092 2.708920 2.769150 2.171049 3.077583 14 H 3.490159 3.646307 3.866567 2.165701 2.523137 15 C 2.525307 2.716440 2.719425 3.948325 4.199799 16 H 2.836127 3.173970 2.586496 4.271821 4.721852 17 H 2.716431 2.450257 2.963560 4.192749 4.498021 18 H 3.473510 3.678968 3.755015 4.774266 4.834818 19 O 2.367157 2.516494 3.334836 2.992340 2.607692 20 O 3.592706 3.768932 4.456307 4.217640 3.696804 21 O 2.353889 3.261195 2.400437 1.443045 2.067404 22 O 3.659257 4.450636 3.833371 2.343254 2.511034 23 H 4.043894 4.949984 4.238045 2.888249 2.832780 11 12 13 14 15 11 C 0.000000 12 H 1.096457 0.000000 13 H 1.096670 1.781765 0.000000 14 H 1.093464 1.775616 1.778116 0.000000 15 C 5.033947 5.110773 5.161247 5.993823 0.000000 16 H 5.336788 5.580137 5.275875 6.285891 1.095685 17 H 5.000548 4.885725 5.059441 6.038160 1.095583 18 H 5.950299 5.978484 6.175720 6.865673 1.093740 19 O 4.091711 3.945713 4.719157 4.852783 2.446438 20 O 5.379202 5.210805 6.032950 6.077029 2.867119 21 O 2.447383 3.391576 2.744564 2.689718 4.477615 22 O 2.879073 3.824970 3.364301 2.526909 5.820958 23 H 3.721062 4.602370 4.249675 3.434381 5.908543 16 17 18 19 20 16 H 0.000000 17 H 1.777489 0.000000 18 H 1.776696 1.778789 0.000000 19 O 3.407750 2.697222 2.692477 0.000000 20 O 3.868663 3.233551 2.570941 1.319588 0.000000 21 O 4.512087 4.964823 5.270228 3.952639 5.016842 22 O 5.927950 6.307731 6.533842 4.885748 5.868099 23 H 6.009698 6.534611 6.494383 4.958458 5.767971 21 22 23 21 O 0.000000 22 O 1.458631 0.000000 23 H 1.891123 0.974426 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 -0.305839 1.851035 -0.384593 2 6 0 -1.051211 1.541667 0.352833 3 1 0 -0.717611 1.886769 1.336779 4 1 0 -2.003348 2.022515 0.112328 5 6 0 -1.221659 0.024837 0.370846 6 6 0 0.058406 -0.772633 0.665795 7 1 0 -0.175677 -1.835878 0.533892 8 1 0 0.313444 -0.640446 1.725174 9 6 0 1.304390 -0.449817 -0.174684 10 1 0 1.019431 -0.124638 -1.183517 11 6 0 2.271116 -1.628151 -0.258036 12 1 0 1.819168 -2.447312 -0.829819 13 1 0 2.520294 -1.995696 0.744713 14 1 0 3.195893 -1.328224 -0.758531 15 6 0 -2.361431 -0.411938 1.291466 16 1 0 -2.145661 -0.103384 2.320428 17 1 0 -2.486777 -1.500209 1.275446 18 1 0 -3.300805 0.053481 0.979651 19 8 0 -1.565458 -0.428376 -1.021803 20 8 0 -2.653770 0.138539 -1.507084 21 8 0 1.911609 0.669661 0.503868 22 8 0 3.004732 1.154928 -0.331118 23 1 0 2.692907 2.060182 -0.512188 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0938731 0.7266980 0.6943588 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 593.7395596092 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 = 593.7242708737 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 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) = -537.183279854 A.U. after 20 cycles NFock= 20 Conv=0.28D-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 -- -19.36712 -19.32223 -19.31825 -19.31601 -10.37230 Alpha occ. eigenvalues -- -10.35343 -10.30735 -10.29213 -10.28904 -10.28117 Alpha occ. eigenvalues -- -1.28836 -1.22406 -1.02703 -0.99053 -0.88962 Alpha occ. eigenvalues -- -0.86314 -0.80665 -0.79927 -0.70166 -0.67197 Alpha occ. eigenvalues -- -0.62189 -0.60258 -0.59837 -0.59051 -0.57518 Alpha occ. eigenvalues -- -0.54278 -0.53042 -0.51187 -0.49840 -0.49363 Alpha occ. eigenvalues -- -0.48609 -0.48037 -0.47391 -0.46906 -0.45068 Alpha occ. eigenvalues -- -0.43339 -0.42277 -0.39966 -0.36604 -0.36494 Alpha occ. eigenvalues -- -0.35771 Alpha virt. eigenvalues -- 0.02864 0.03185 0.03619 0.04340 0.04962 Alpha virt. eigenvalues -- 0.05199 0.05546 0.05908 0.06937 0.07172 Alpha virt. eigenvalues -- 0.07721 0.07980 0.08814 0.09324 0.09867 Alpha virt. eigenvalues -- 0.10604 0.10994 0.11354 0.11969 0.12103 Alpha virt. eigenvalues -- 0.12630 0.13176 0.13308 0.13563 0.14260 Alpha virt. eigenvalues -- 0.14291 0.14619 0.15139 0.15352 0.16315 Alpha virt. eigenvalues -- 0.16653 0.16781 0.17522 0.17974 0.18278 Alpha virt. eigenvalues -- 0.18998 0.19113 0.19896 0.19980 0.20597 Alpha virt. eigenvalues -- 0.20839 0.21107 0.21419 0.22423 0.22746 Alpha virt. eigenvalues -- 0.23200 0.23342 0.24053 0.24442 0.24855 Alpha virt. eigenvalues -- 0.25372 0.26159 0.26453 0.26709 0.27199 Alpha virt. eigenvalues -- 0.27965 0.28211 0.28576 0.29225 0.29319 Alpha virt. eigenvalues -- 0.29706 0.30384 0.31231 0.31697 0.32255 Alpha virt. eigenvalues -- 0.32446 0.33464 0.33733 0.34317 0.34451 Alpha virt. eigenvalues -- 0.34652 0.35371 0.35657 0.36167 0.36680 Alpha virt. eigenvalues -- 0.36898 0.37381 0.37660 0.38078 0.38593 Alpha virt. eigenvalues -- 0.39038 0.39671 0.39741 0.39986 0.40454 Alpha virt. eigenvalues -- 0.40666 0.41070 0.41205 0.41864 0.42392 Alpha virt. eigenvalues -- 0.42626 0.43083 0.43403 0.43706 0.44305 Alpha virt. eigenvalues -- 0.44870 0.45027 0.45464 0.46014 0.46559 Alpha virt. eigenvalues -- 0.46761 0.47193 0.47772 0.48207 0.48865 Alpha virt. eigenvalues -- 0.49284 0.49739 0.50096 0.50635 0.50904 Alpha virt. eigenvalues -- 0.51560 0.51656 0.52749 0.53332 0.53768 Alpha virt. eigenvalues -- 0.53944 0.54188 0.55138 0.55632 0.56222 Alpha virt. eigenvalues -- 0.56550 0.56932 0.57304 0.57569 0.58849 Alpha virt. eigenvalues -- 0.59900 0.60251 0.60834 0.60881 0.61308 Alpha virt. eigenvalues -- 0.62243 0.63070 0.63659 0.64069 0.64233 Alpha virt. eigenvalues -- 0.65288 0.65610 0.66501 0.66809 0.68242 Alpha virt. eigenvalues -- 0.68815 0.69023 0.69890 0.70009 0.71129 Alpha virt. eigenvalues -- 0.71813 0.72587 0.73143 0.73296 0.73893 Alpha virt. eigenvalues -- 0.74050 0.74998 0.75378 0.76296 0.76802 Alpha virt. eigenvalues -- 0.77597 0.77958 0.78722 0.79380 0.80313 Alpha virt. eigenvalues -- 0.80727 0.81228 0.81422 0.82370 0.82859 Alpha virt. eigenvalues -- 0.83424 0.83760 0.84556 0.85029 0.85551 Alpha virt. eigenvalues -- 0.85748 0.86755 0.87196 0.87660 0.88383 Alpha virt. eigenvalues -- 0.88736 0.89640 0.90037 0.90526 0.90842 Alpha virt. eigenvalues -- 0.91516 0.91624 0.92274 0.92635 0.93283 Alpha virt. eigenvalues -- 0.93898 0.94361 0.94999 0.95162 0.96374 Alpha virt. eigenvalues -- 0.96976 0.97180 0.97836 0.98652 0.98933 Alpha virt. eigenvalues -- 0.99220 0.99966 1.00426 1.01201 1.01391 Alpha virt. eigenvalues -- 1.02054 1.02305 1.03197 1.03866 1.04799 Alpha virt. eigenvalues -- 1.05169 1.05567 1.05882 1.06901 1.07369 Alpha virt. eigenvalues -- 1.07647 1.08306 1.08795 1.09530 1.10247 Alpha virt. eigenvalues -- 1.10861 1.11320 1.12443 1.13105 1.13907 Alpha virt. eigenvalues -- 1.14264 1.14814 1.14944 1.15557 1.16787 Alpha virt. eigenvalues -- 1.17458 1.17867 1.18722 1.18872 1.19399 Alpha virt. eigenvalues -- 1.20571 1.20961 1.21518 1.22564 1.23365 Alpha virt. eigenvalues -- 1.24367 1.24872 1.25529 1.26163 1.27350 Alpha virt. eigenvalues -- 1.28140 1.28683 1.30019 1.30481 1.31523 Alpha virt. eigenvalues -- 1.31592 1.32218 1.32651 1.33955 1.34253 Alpha virt. eigenvalues -- 1.34458 1.35666 1.36628 1.37195 1.37458 Alpha virt. eigenvalues -- 1.38948 1.39430 1.39961 1.40488 1.40934 Alpha virt. eigenvalues -- 1.41553 1.42333 1.42727 1.43735 1.45221 Alpha virt. eigenvalues -- 1.45279 1.46270 1.46930 1.47376 1.48140 Alpha virt. eigenvalues -- 1.48610 1.50161 1.50612 1.51233 1.51768 Alpha virt. eigenvalues -- 1.51943 1.52153 1.53055 1.53985 1.54575 Alpha virt. eigenvalues -- 1.55845 1.56224 1.56348 1.57546 1.57960 Alpha virt. eigenvalues -- 1.58806 1.59564 1.59855 1.60166 1.61329 Alpha virt. eigenvalues -- 1.61440 1.61919 1.62576 1.63333 1.64035 Alpha virt. eigenvalues -- 1.64835 1.65687 1.66057 1.66739 1.66923 Alpha virt. eigenvalues -- 1.68427 1.68532 1.69479 1.70091 1.70660 Alpha virt. eigenvalues -- 1.71263 1.71866 1.72686 1.73075 1.73602 Alpha virt. eigenvalues -- 1.74608 1.75280 1.76332 1.76828 1.77536 Alpha virt. eigenvalues -- 1.78426 1.79234 1.79661 1.80054 1.81379 Alpha virt. eigenvalues -- 1.81805 1.82466 1.84082 1.84535 1.85494 Alpha virt. eigenvalues -- 1.85662 1.86846 1.87151 1.88707 1.89519 Alpha virt. eigenvalues -- 1.90577 1.90702 1.92222 1.92999 1.93354 Alpha virt. eigenvalues -- 1.94176 1.94719 1.95326 1.96167 1.97557 Alpha virt. eigenvalues -- 1.98285 1.99574 2.00847 2.01564 2.01754 Alpha virt. eigenvalues -- 2.02754 2.03044 2.04379 2.05295 2.06297 Alpha virt. eigenvalues -- 2.06683 2.08198 2.08560 2.09266 2.10828 Alpha virt. eigenvalues -- 2.11258 2.12069 2.12920 2.14222 2.14446 Alpha virt. eigenvalues -- 2.15033 2.16074 2.17109 2.18333 2.18410 Alpha virt. eigenvalues -- 2.19403 2.19792 2.21659 2.22135 2.23263 Alpha virt. eigenvalues -- 2.24561 2.25117 2.25833 2.26569 2.27237 Alpha virt. eigenvalues -- 2.27928 2.29006 2.30175 2.30903 2.31211 Alpha virt. eigenvalues -- 2.33218 2.33802 2.35772 2.36371 2.37025 Alpha virt. eigenvalues -- 2.37761 2.38884 2.39878 2.41296 2.43996 Alpha virt. eigenvalues -- 2.44328 2.46427 2.46933 2.47609 2.48457 Alpha virt. eigenvalues -- 2.50775 2.51788 2.52369 2.53780 2.55091 Alpha virt. eigenvalues -- 2.56472 2.57850 2.59731 2.61404 2.61600 Alpha virt. eigenvalues -- 2.61836 2.63472 2.66551 2.67261 2.68942 Alpha virt. eigenvalues -- 2.70017 2.71549 2.72869 2.73742 2.75699 Alpha virt. eigenvalues -- 2.76892 2.77819 2.79056 2.80546 2.81309 Alpha virt. eigenvalues -- 2.86112 2.89624 2.91308 2.92969 2.95845 Alpha virt. eigenvalues -- 2.97503 2.98661 2.99539 3.00112 3.04928 Alpha virt. eigenvalues -- 3.05816 3.06060 3.08305 3.09742 3.12657 Alpha virt. eigenvalues -- 3.13371 3.16373 3.20682 3.21594 3.23922 Alpha virt. eigenvalues -- 3.24684 3.25962 3.27834 3.28354 3.29833 Alpha virt. eigenvalues -- 3.31190 3.31649 3.33205 3.34919 3.36422 Alpha virt. eigenvalues -- 3.37440 3.39247 3.40121 3.41894 3.42669 Alpha virt. eigenvalues -- 3.43388 3.44387 3.46597 3.47457 3.48942 Alpha virt. eigenvalues -- 3.49521 3.52088 3.52325 3.53969 3.54023 Alpha virt. eigenvalues -- 3.55106 3.56347 3.56419 3.57098 3.58391 Alpha virt. eigenvalues -- 3.58916 3.60442 3.61664 3.62208 3.63697 Alpha virt. eigenvalues -- 3.64489 3.65208 3.66359 3.67461 3.68266 Alpha virt. eigenvalues -- 3.70275 3.71477 3.71867 3.72541 3.73740 Alpha virt. eigenvalues -- 3.74355 3.75162 3.76388 3.77682 3.79408 Alpha virt. eigenvalues -- 3.80460 3.80821 3.82185 3.83864 3.84377 Alpha virt. eigenvalues -- 3.85995 3.86737 3.87554 3.89578 3.90101 Alpha virt. eigenvalues -- 3.91269 3.91521 3.92869 3.94471 3.96357 Alpha virt. eigenvalues -- 3.97406 3.97572 3.98947 4.00719 4.02121 Alpha virt. eigenvalues -- 4.02396 4.03887 4.04888 4.05341 4.06248 Alpha virt. eigenvalues -- 4.07195 4.08600 4.09888 4.10487 4.12387 Alpha virt. eigenvalues -- 4.13220 4.14442 4.14671 4.15787 4.17095 Alpha virt. eigenvalues -- 4.18477 4.19209 4.20336 4.22686 4.24259 Alpha virt. eigenvalues -- 4.25692 4.26250 4.26863 4.28989 4.29457 Alpha virt. eigenvalues -- 4.32048 4.32173 4.33012 4.34260 4.36362 Alpha virt. eigenvalues -- 4.36921 4.39343 4.40754 4.41683 4.44093 Alpha virt. eigenvalues -- 4.44851 4.46339 4.48165 4.49551 4.50165 Alpha virt. eigenvalues -- 4.52133 4.53648 4.54322 4.55638 4.56922 Alpha virt. eigenvalues -- 4.58132 4.58250 4.60221 4.61207 4.62282 Alpha virt. eigenvalues -- 4.64177 4.64655 4.65602 4.67164 4.68021 Alpha virt. eigenvalues -- 4.68926 4.70543 4.71595 4.73094 4.74156 Alpha virt. eigenvalues -- 4.74745 4.76029 4.77648 4.79278 4.80215 Alpha virt. eigenvalues -- 4.82126 4.83623 4.86903 4.87396 4.87962 Alpha virt. eigenvalues -- 4.90668 4.91525 4.94738 4.95288 4.96891 Alpha virt. eigenvalues -- 4.98001 4.99565 5.00755 5.03032 5.03419 Alpha virt. eigenvalues -- 5.05959 5.06949 5.07814 5.08829 5.10268 Alpha virt. eigenvalues -- 5.10996 5.11904 5.13500 5.15080 5.17599 Alpha virt. eigenvalues -- 5.18259 5.18872 5.19798 5.20889 5.22030 Alpha virt. eigenvalues -- 5.23603 5.24205 5.25615 5.26290 5.27658 Alpha virt. eigenvalues -- 5.29819 5.30739 5.32107 5.35300 5.37044 Alpha virt. eigenvalues -- 5.39028 5.41033 5.41734 5.45068 5.46332 Alpha virt. eigenvalues -- 5.49918 5.50952 5.51527 5.54155 5.56142 Alpha virt. eigenvalues -- 5.56768 5.59439 5.61965 5.62827 5.65902 Alpha virt. eigenvalues -- 5.70365 5.75481 5.77867 5.78789 5.80769 Alpha virt. eigenvalues -- 5.82953 5.85069 5.87751 5.88706 5.90889 Alpha virt. eigenvalues -- 5.91634 5.93494 5.95190 5.97933 6.01293 Alpha virt. eigenvalues -- 6.03015 6.04592 6.05381 6.07855 6.10233 Alpha virt. eigenvalues -- 6.14371 6.15683 6.25354 6.26532 6.29036 Alpha virt. eigenvalues -- 6.30158 6.31770 6.35035 6.40291 6.45663 Alpha virt. eigenvalues -- 6.46611 6.47398 6.50333 6.52114 6.57911 Alpha virt. eigenvalues -- 6.58372 6.59233 6.62046 6.64166 6.65236 Alpha virt. eigenvalues -- 6.65339 6.68680 6.70690 6.71780 6.74025 Alpha virt. eigenvalues -- 6.75828 6.80087 6.81713 6.82305 6.83841 Alpha virt. eigenvalues -- 6.87480 6.88889 6.92317 6.93630 6.95870 Alpha virt. eigenvalues -- 6.99497 7.01545 7.06176 7.08574 7.11224 Alpha virt. eigenvalues -- 7.17103 7.18337 7.18906 7.23769 7.24278 Alpha virt. eigenvalues -- 7.33441 7.34717 7.39897 7.46874 7.49184 Alpha virt. eigenvalues -- 7.55614 7.68340 7.79687 7.84146 7.97176 Alpha virt. eigenvalues -- 8.13585 8.32960 8.37438 13.48705 14.85515 Alpha virt. eigenvalues -- 15.47293 15.65370 17.42399 17.56780 17.75168 Alpha virt. eigenvalues -- 18.32213 18.43164 19.56367 Beta occ. eigenvalues -- -19.35825 -19.31825 -19.31601 -19.30529 -10.37263 Beta occ. eigenvalues -- -10.35341 -10.30736 -10.29194 -10.28888 -10.28117 Beta occ. eigenvalues -- -1.25938 -1.22404 -1.02648 -0.96885 -0.87168 Beta occ. eigenvalues -- -0.86005 -0.80560 -0.79860 -0.70040 -0.66351 Beta occ. eigenvalues -- -0.62148 -0.59800 -0.59439 -0.56891 -0.55395 Beta occ. eigenvalues -- -0.53616 -0.51571 -0.50610 -0.49623 -0.48982 Beta occ. eigenvalues -- -0.48399 -0.47274 -0.46869 -0.46510 -0.44201 Beta occ. eigenvalues -- -0.43023 -0.41656 -0.39960 -0.35847 -0.34615 Beta virt. eigenvalues -- -0.03199 0.02875 0.03201 0.03632 0.04357 Beta virt. eigenvalues -- 0.04971 0.05224 0.05558 0.05954 0.06967 Beta virt. eigenvalues -- 0.07195 0.07731 0.07980 0.08820 0.09352 Beta virt. eigenvalues -- 0.09909 0.10622 0.11007 0.11512 0.12018 Beta virt. eigenvalues -- 0.12186 0.12648 0.13267 0.13328 0.13588 Beta virt. eigenvalues -- 0.14306 0.14383 0.14681 0.15169 0.15379 Beta virt. eigenvalues -- 0.16358 0.16669 0.16817 0.17818 0.17991 Beta virt. eigenvalues -- 0.18338 0.19033 0.19302 0.19957 0.20151 Beta virt. eigenvalues -- 0.20714 0.20895 0.21135 0.21599 0.22593 Beta virt. eigenvalues -- 0.22765 0.23313 0.23486 0.24149 0.24542 Beta virt. eigenvalues -- 0.25078 0.25445 0.26248 0.26563 0.26731 Beta virt. eigenvalues -- 0.27289 0.27993 0.28343 0.28691 0.29356 Beta virt. eigenvalues -- 0.29462 0.29881 0.30434 0.31370 0.31804 Beta virt. eigenvalues -- 0.32293 0.32481 0.33488 0.33758 0.34409 Beta virt. eigenvalues -- 0.34499 0.34655 0.35400 0.35670 0.36181 Beta virt. eigenvalues -- 0.36716 0.36920 0.37409 0.37684 0.38083 Beta virt. eigenvalues -- 0.38619 0.39043 0.39678 0.39761 0.40003 Beta virt. eigenvalues -- 0.40477 0.40691 0.41084 0.41219 0.41963 Beta virt. eigenvalues -- 0.42417 0.42686 0.43111 0.43439 0.43760 Beta virt. eigenvalues -- 0.44313 0.44885 0.45038 0.45476 0.46066 Beta virt. eigenvalues -- 0.46616 0.46808 0.47230 0.47775 0.48209 Beta virt. eigenvalues -- 0.48872 0.49294 0.49760 0.50143 0.50651 Beta virt. eigenvalues -- 0.50910 0.51596 0.51696 0.52780 0.53353 Beta virt. eigenvalues -- 0.53789 0.53977 0.54227 0.55167 0.55654 Beta virt. eigenvalues -- 0.56243 0.56568 0.56953 0.57309 0.57647 Beta virt. eigenvalues -- 0.58898 0.59927 0.60281 0.60854 0.60908 Beta virt. eigenvalues -- 0.61373 0.62251 0.63097 0.63765 0.64092 Beta virt. eigenvalues -- 0.64252 0.65317 0.65634 0.66576 0.66842 Beta virt. eigenvalues -- 0.68292 0.68855 0.69094 0.69948 0.70291 Beta virt. eigenvalues -- 0.71154 0.71847 0.72626 0.73185 0.73372 Beta virt. eigenvalues -- 0.73926 0.74284 0.75004 0.75414 0.76332 Beta virt. eigenvalues -- 0.76884 0.77707 0.78062 0.78769 0.79440 Beta virt. eigenvalues -- 0.80414 0.80880 0.81361 0.81483 0.82464 Beta virt. eigenvalues -- 0.83020 0.83512 0.83792 0.84593 0.85058 Beta virt. eigenvalues -- 0.85605 0.85811 0.86841 0.87221 0.87813 Beta virt. eigenvalues -- 0.88439 0.88794 0.89674 0.90085 0.90584 Beta virt. eigenvalues -- 0.90906 0.91552 0.91666 0.92379 0.92644 Beta virt. eigenvalues -- 0.93344 0.93986 0.94403 0.95028 0.95248 Beta virt. eigenvalues -- 0.96472 0.97027 0.97221 0.97980 0.98720 Beta virt. eigenvalues -- 0.98972 0.99333 1.00053 1.00481 1.01237 Beta virt. eigenvalues -- 1.01458 1.02240 1.02354 1.03255 1.03988 Beta virt. eigenvalues -- 1.04922 1.05286 1.05593 1.05970 1.06995 Beta virt. eigenvalues -- 1.07456 1.07655 1.08335 1.08858 1.09642 Beta virt. eigenvalues -- 1.10284 1.10901 1.11348 1.12512 1.13152 Beta virt. eigenvalues -- 1.13909 1.14304 1.14854 1.14945 1.15594 Beta virt. eigenvalues -- 1.16848 1.17470 1.17884 1.18754 1.18907 Beta virt. eigenvalues -- 1.19430 1.20615 1.20975 1.21560 1.22588 Beta virt. eigenvalues -- 1.23418 1.24380 1.24900 1.25564 1.26210 Beta virt. eigenvalues -- 1.27428 1.28175 1.28713 1.30087 1.30527 Beta virt. eigenvalues -- 1.31567 1.31598 1.32289 1.32701 1.34065 Beta virt. eigenvalues -- 1.34335 1.34485 1.35710 1.36724 1.37237 Beta virt. eigenvalues -- 1.37503 1.39073 1.39522 1.40004 1.40626 Beta virt. eigenvalues -- 1.40975 1.41670 1.42376 1.42870 1.43877 Beta virt. eigenvalues -- 1.45263 1.45418 1.46423 1.46979 1.47407 Beta virt. eigenvalues -- 1.48185 1.48677 1.50211 1.50653 1.51306 Beta virt. eigenvalues -- 1.51923 1.52094 1.52380 1.53181 1.54093 Beta virt. eigenvalues -- 1.54676 1.55889 1.56293 1.56404 1.57586 Beta virt. eigenvalues -- 1.58023 1.58823 1.59589 1.59898 1.60266 Beta virt. eigenvalues -- 1.61353 1.61520 1.61958 1.62649 1.63399 Beta virt. eigenvalues -- 1.64127 1.64872 1.65794 1.66125 1.66768 Beta virt. eigenvalues -- 1.66943 1.68481 1.68582 1.69534 1.70150 Beta virt. eigenvalues -- 1.70704 1.71330 1.72105 1.72724 1.73138 Beta virt. eigenvalues -- 1.73717 1.74658 1.75340 1.76401 1.76887 Beta virt. eigenvalues -- 1.77632 1.78520 1.79293 1.79693 1.80167 Beta virt. eigenvalues -- 1.81446 1.81900 1.82513 1.84157 1.84595 Beta virt. eigenvalues -- 1.85649 1.85730 1.86962 1.87215 1.88792 Beta virt. eigenvalues -- 1.89611 1.90607 1.90796 1.92260 1.93107 Beta virt. eigenvalues -- 1.93411 1.94417 1.94815 1.95522 1.96255 Beta virt. eigenvalues -- 1.97770 1.98360 1.99761 2.01021 2.01653 Beta virt. eigenvalues -- 2.01866 2.02836 2.03252 2.04481 2.05373 Beta virt. eigenvalues -- 2.06412 2.06780 2.08314 2.08656 2.09693 Beta virt. eigenvalues -- 2.11033 2.11427 2.12311 2.13019 2.14463 Beta virt. eigenvalues -- 2.14603 2.15283 2.16604 2.17375 2.18531 Beta virt. eigenvalues -- 2.18722 2.19829 2.20220 2.22171 2.22523 Beta virt. eigenvalues -- 2.23729 2.24976 2.25356 2.26048 2.26740 Beta virt. eigenvalues -- 2.27505 2.28135 2.29132 2.30390 2.31083 Beta virt. eigenvalues -- 2.31578 2.33700 2.34174 2.36015 2.36664 Beta virt. eigenvalues -- 2.37181 2.38064 2.39004 2.40029 2.41515 Beta virt. eigenvalues -- 2.44153 2.44617 2.46603 2.47092 2.47877 Beta virt. eigenvalues -- 2.48584 2.51079 2.51869 2.52473 2.53921 Beta virt. eigenvalues -- 2.55321 2.56878 2.58031 2.59899 2.61572 Beta virt. eigenvalues -- 2.61938 2.62441 2.63539 2.66795 2.67609 Beta virt. eigenvalues -- 2.69316 2.70165 2.71680 2.73039 2.73924 Beta virt. eigenvalues -- 2.75903 2.77083 2.77911 2.79416 2.80732 Beta virt. eigenvalues -- 2.81537 2.86235 2.89664 2.91448 2.93136 Beta virt. eigenvalues -- 2.96306 2.97634 2.98862 2.99793 3.00440 Beta virt. eigenvalues -- 3.05144 3.06037 3.06235 3.08407 3.09943 Beta virt. eigenvalues -- 3.12833 3.13507 3.16624 3.20749 3.21889 Beta virt. eigenvalues -- 3.24184 3.24813 3.26190 3.28120 3.28531 Beta virt. eigenvalues -- 3.29922 3.31469 3.31756 3.33306 3.35259 Beta virt. eigenvalues -- 3.36701 3.37643 3.39336 3.40195 3.42276 Beta virt. eigenvalues -- 3.42752 3.43521 3.44460 3.46666 3.47530 Beta virt. eigenvalues -- 3.49104 3.49563 3.52159 3.52355 3.54013 Beta virt. eigenvalues -- 3.54080 3.55204 3.56436 3.56509 3.57184 Beta virt. eigenvalues -- 3.58481 3.58950 3.60486 3.61742 3.62235 Beta virt. eigenvalues -- 3.63735 3.64522 3.65259 3.66423 3.67511 Beta virt. eigenvalues -- 3.68361 3.70333 3.71522 3.71942 3.72577 Beta virt. eigenvalues -- 3.73766 3.74434 3.75268 3.76435 3.77715 Beta virt. eigenvalues -- 3.79434 3.80494 3.80886 3.82215 3.83916 Beta virt. eigenvalues -- 3.84466 3.86075 3.86777 3.87649 3.89642 Beta virt. eigenvalues -- 3.90151 3.91313 3.91603 3.92961 3.94529 Beta virt. eigenvalues -- 3.96435 3.97448 3.97614 3.99067 4.00813 Beta virt. eigenvalues -- 4.02202 4.02528 4.03913 4.04938 4.05374 Beta virt. eigenvalues -- 4.06287 4.07228 4.08629 4.09921 4.10529 Beta virt. eigenvalues -- 4.12452 4.13304 4.14622 4.14789 4.15847 Beta virt. eigenvalues -- 4.17124 4.18510 4.19327 4.20416 4.22771 Beta virt. eigenvalues -- 4.24342 4.25752 4.26308 4.26901 4.29026 Beta virt. eigenvalues -- 4.29506 4.32127 4.32292 4.33046 4.34381 Beta virt. eigenvalues -- 4.36765 4.37193 4.39466 4.40795 4.41852 Beta virt. eigenvalues -- 4.44182 4.45208 4.46627 4.48321 4.49698 Beta virt. eigenvalues -- 4.50296 4.52210 4.53704 4.54388 4.56146 Beta virt. eigenvalues -- 4.56986 4.58259 4.58766 4.60464 4.61254 Beta virt. eigenvalues -- 4.62454 4.64289 4.64706 4.66274 4.67315 Beta virt. eigenvalues -- 4.68472 4.69072 4.70976 4.71654 4.73141 Beta virt. eigenvalues -- 4.74908 4.75753 4.76228 4.77700 4.79370 Beta virt. eigenvalues -- 4.80491 4.82313 4.83684 4.87041 4.87643 Beta virt. eigenvalues -- 4.88400 4.90854 4.91783 4.94969 4.95411 Beta virt. eigenvalues -- 4.97049 4.98138 4.99653 5.00790 5.03069 Beta virt. eigenvalues -- 5.03446 5.06001 5.06980 5.07840 5.08913 Beta virt. eigenvalues -- 5.10327 5.11057 5.11975 5.13572 5.15152 Beta virt. eigenvalues -- 5.17662 5.18315 5.19047 5.19841 5.20937 Beta virt. eigenvalues -- 5.22081 5.23652 5.24270 5.25661 5.26331 Beta virt. eigenvalues -- 5.27700 5.29870 5.30891 5.32157 5.35336 Beta virt. eigenvalues -- 5.37174 5.39057 5.41078 5.41787 5.45092 Beta virt. eigenvalues -- 5.46355 5.50010 5.51004 5.51543 5.54210 Beta virt. eigenvalues -- 5.56172 5.56843 5.59502 5.62004 5.62877 Beta virt. eigenvalues -- 5.65959 5.70424 5.76162 5.77921 5.78995 Beta virt. eigenvalues -- 5.81011 5.83104 5.85449 5.87814 5.88799 Beta virt. eigenvalues -- 5.90962 5.91818 5.93562 5.95420 5.98149 Beta virt. eigenvalues -- 6.02249 6.03129 6.04738 6.05666 6.08647 Beta virt. eigenvalues -- 6.11764 6.14432 6.15927 6.26708 6.28990 Beta virt. eigenvalues -- 6.31538 6.31895 6.33096 6.35956 6.41129 Beta virt. eigenvalues -- 6.45825 6.46904 6.48304 6.50859 6.54150 Beta virt. eigenvalues -- 6.58224 6.58665 6.60117 6.63356 6.64669 Beta virt. eigenvalues -- 6.66189 6.67110 6.69333 6.71369 6.72399 Beta virt. eigenvalues -- 6.74411 6.76493 6.80322 6.82600 6.86711 Beta virt. eigenvalues -- 6.88021 6.88362 6.89232 6.93254 6.93923 Beta virt. eigenvalues -- 6.96067 7.01445 7.03666 7.08076 7.09426 Beta virt. eigenvalues -- 7.11425 7.18304 7.19880 7.21084 7.24263 Beta virt. eigenvalues -- 7.25413 7.34145 7.36863 7.41411 7.47170 Beta virt. eigenvalues -- 7.52131 7.55639 7.68379 7.80205 7.84739 Beta virt. eigenvalues -- 7.98430 8.13589 8.32975 8.38432 13.51542 Beta virt. eigenvalues -- 14.85593 15.47487 15.66442 17.42416 17.56798 Beta virt. eigenvalues -- 17.75201 18.32220 18.43169 19.56396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.501920 0.424342 -0.040131 -0.029951 -0.123670 -0.074874 2 C 0.424342 6.968573 0.329557 0.555642 -0.899459 0.072358 3 H -0.040131 0.329557 0.385066 0.003141 0.042246 0.007346 4 H -0.029951 0.555642 0.003141 0.433417 -0.166981 0.044287 5 C -0.123670 -0.899459 0.042246 -0.166981 7.549647 -0.868373 6 C -0.074874 0.072358 0.007346 0.044287 -0.868373 7.176705 7 H 0.003166 0.082226 0.006580 0.008382 -0.295440 0.500908 8 H -0.013067 0.019102 -0.000787 0.007426 -0.029001 0.281436 9 C 0.003090 -0.041698 0.009981 -0.004103 0.197927 -0.311270 10 H -0.024055 -0.047926 -0.002226 -0.001693 0.086361 -0.059988 11 C 0.006759 0.000814 -0.000297 -0.000108 -0.037352 -0.012874 12 H 0.000765 0.000602 0.000050 -0.000234 0.001677 -0.014825 13 H -0.000213 0.000691 -0.000227 -0.000016 -0.004191 -0.003347 14 H 0.001398 0.002273 -0.000055 0.000145 -0.002346 -0.009017 15 C 0.030120 -0.156581 -0.039190 -0.078990 -0.698184 -0.135852 16 H 0.003860 -0.026386 -0.003977 -0.007942 0.011200 -0.017940 17 H 0.003307 0.005383 -0.002628 -0.005039 -0.111938 -0.045827 18 H -0.004457 -0.059345 0.000897 -0.009606 -0.042478 0.003184 19 O 0.031997 0.116054 -0.002013 0.003294 -0.398992 0.068587 20 O 0.005559 0.044914 0.001703 0.023314 -0.276149 0.013972 21 O -0.004580 -0.025083 -0.006652 -0.001053 0.012026 0.015447 22 O 0.001539 -0.000430 -0.000451 -0.000122 0.012621 -0.040044 23 H -0.000004 -0.003222 0.000133 -0.000334 0.005839 0.006962 7 8 9 10 11 12 1 H 0.003166 -0.013067 0.003090 -0.024055 0.006759 0.000765 2 C 0.082226 0.019102 -0.041698 -0.047926 0.000814 0.000602 3 H 0.006580 -0.000787 0.009981 -0.002226 -0.000297 0.000050 4 H 0.008382 0.007426 -0.004103 -0.001693 -0.000108 -0.000234 5 C -0.295440 -0.029001 0.197927 0.086361 -0.037352 0.001677 6 C 0.500908 0.281436 -0.311270 -0.059988 -0.012874 -0.014825 7 H 0.664158 0.006889 -0.055596 -0.014725 -0.026400 -0.006656 8 H 0.006889 0.459136 -0.044407 0.034271 -0.070972 -0.004704 9 C -0.055596 -0.044407 6.058162 0.292550 -0.453880 -0.004960 10 H -0.014725 0.034271 0.292550 0.743190 -0.239472 -0.004208 11 C -0.026400 -0.070972 -0.453880 -0.239472 6.710386 0.431555 12 H -0.006656 -0.004704 -0.004960 -0.004208 0.431555 0.360517 13 H -0.013877 -0.001124 -0.019846 -0.006325 0.404792 0.002499 14 H 0.004893 -0.007544 -0.089288 -0.056246 0.499057 -0.006948 15 C -0.156530 -0.052563 -0.038769 0.000548 -0.007085 -0.000428 16 H -0.006503 -0.017928 0.003223 -0.000447 0.001961 0.000149 17 H -0.030509 -0.004760 0.003764 0.000631 -0.000976 -0.000061 18 H -0.012250 -0.002534 0.001991 -0.000188 -0.000014 0.000061 19 O 0.015931 -0.000101 -0.016420 -0.034275 0.006800 -0.000291 20 O -0.007039 -0.003508 -0.007852 0.008303 -0.000679 0.000353 21 O 0.005752 -0.002514 -0.028416 -0.009866 -0.014135 -0.001099 22 O -0.003692 -0.012237 -0.139026 0.065324 0.025336 0.004008 23 H 0.000638 -0.000621 -0.004843 0.017305 -0.008690 -0.001334 13 14 15 16 17 18 1 H -0.000213 0.001398 0.030120 0.003860 0.003307 -0.004457 2 C 0.000691 0.002273 -0.156581 -0.026386 0.005383 -0.059345 3 H -0.000227 -0.000055 -0.039190 -0.003977 -0.002628 0.000897 4 H -0.000016 0.000145 -0.078990 -0.007942 -0.005039 -0.009606 5 C -0.004191 -0.002346 -0.698184 0.011200 -0.111938 -0.042478 6 C -0.003347 -0.009017 -0.135852 -0.017940 -0.045827 0.003184 7 H -0.013877 0.004893 -0.156530 -0.006503 -0.030509 -0.012250 8 H -0.001124 -0.007544 -0.052563 -0.017928 -0.004760 -0.002534 9 C -0.019846 -0.089288 -0.038769 0.003223 0.003764 0.001991 10 H -0.006325 -0.056246 0.000548 -0.000447 0.000631 -0.000188 11 C 0.404792 0.499057 -0.007085 0.001961 -0.000976 -0.000014 12 H 0.002499 -0.006948 -0.000428 0.000149 -0.000061 0.000061 13 H 0.384994 -0.004689 0.001452 0.000262 0.000303 0.000080 14 H -0.004689 0.402327 0.000286 0.000165 -0.000085 -0.000010 15 C 0.001452 0.000286 7.371980 0.426456 0.536136 0.439603 16 H 0.000262 0.000165 0.426456 0.378550 0.005471 -0.003181 17 H 0.000303 -0.000085 0.536136 0.005471 0.405507 -0.014862 18 H 0.000080 -0.000010 0.439603 -0.003181 -0.014862 0.395874 19 O 0.000910 0.000287 0.085622 -0.002106 0.031004 -0.009946 20 O -0.000084 -0.000099 0.064669 -0.000138 0.006876 0.011332 21 O -0.002575 0.004244 -0.005227 0.000077 0.000237 -0.000933 22 O 0.006330 -0.037835 0.000817 0.000113 0.000100 -0.000105 23 H 0.000037 0.001558 0.001033 0.000194 0.000003 0.000012 19 20 21 22 23 1 H 0.031997 0.005559 -0.004580 0.001539 -0.000004 2 C 0.116054 0.044914 -0.025083 -0.000430 -0.003222 3 H -0.002013 0.001703 -0.006652 -0.000451 0.000133 4 H 0.003294 0.023314 -0.001053 -0.000122 -0.000334 5 C -0.398992 -0.276149 0.012026 0.012621 0.005839 6 C 0.068587 0.013972 0.015447 -0.040044 0.006962 7 H 0.015931 -0.007039 0.005752 -0.003692 0.000638 8 H -0.000101 -0.003508 -0.002514 -0.012237 -0.000621 9 C -0.016420 -0.007852 -0.028416 -0.139026 -0.004843 10 H -0.034275 0.008303 -0.009866 0.065324 0.017305 11 C 0.006800 -0.000679 -0.014135 0.025336 -0.008690 12 H -0.000291 0.000353 -0.001099 0.004008 -0.001334 13 H 0.000910 -0.000084 -0.002575 0.006330 0.000037 14 H 0.000287 -0.000099 0.004244 -0.037835 0.001558 15 C 0.085622 0.064669 -0.005227 0.000817 0.001033 16 H -0.002106 -0.000138 0.000077 0.000113 0.000194 17 H 0.031004 0.006876 0.000237 0.000100 0.000003 18 H -0.009946 0.011332 -0.000933 -0.000105 0.000012 19 O 8.651437 -0.246658 -0.000267 0.001270 0.000125 20 O -0.246658 8.807935 0.000694 0.000028 -0.000018 21 O -0.000267 0.000694 8.702297 -0.133479 0.015144 22 O 0.001270 0.000028 -0.133479 8.398641 0.185691 23 H 0.000125 -0.000018 0.015144 0.185691 0.595875 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.019134 -0.018156 -0.005966 -0.010043 0.009315 -0.012559 2 C -0.018156 -0.046978 0.016861 -0.006859 0.049136 -0.002430 3 H -0.005966 0.016861 -0.000662 0.008762 -0.012187 0.009677 4 H -0.010043 -0.006859 0.008762 0.001102 0.002750 0.004788 5 C 0.009315 0.049136 -0.012187 0.002750 0.005272 -0.097288 6 C -0.012559 -0.002430 0.009677 0.004788 -0.097288 0.147651 7 H -0.004814 -0.008330 0.002968 0.000394 -0.079448 0.040685 8 H 0.000228 0.002427 0.000902 0.000591 -0.009108 0.001592 9 C 0.005750 0.005865 -0.003197 -0.000098 -0.011880 -0.019669 10 H -0.000680 0.004204 0.000238 0.000291 -0.009046 0.001980 11 C 0.000508 -0.000870 -0.000351 -0.000118 0.008601 0.002014 12 H 0.000020 -0.000220 -0.000030 -0.000001 0.002066 -0.000360 13 H 0.000210 0.000330 -0.000098 0.000019 0.002482 -0.000459 14 H -0.000111 -0.000082 0.000032 -0.000011 -0.000574 0.000847 15 C 0.015334 0.029845 -0.015658 -0.001782 0.081235 -0.075934 16 H 0.000727 -0.004334 -0.000637 -0.001400 -0.006424 -0.006428 17 H 0.000196 0.003250 -0.000214 0.000507 0.011644 0.004829 18 H 0.001194 0.004941 -0.001565 0.000173 0.002464 -0.006700 19 O 0.010523 -0.027718 -0.002032 -0.006968 0.055370 0.021559 20 O -0.010222 0.002181 0.002922 0.006098 -0.016503 -0.000413 21 O -0.000038 -0.003277 0.000715 -0.000569 0.001256 0.000006 22 O -0.000303 0.000041 0.000096 0.000014 0.000277 0.000276 23 H -0.000012 0.000217 -0.000005 0.000036 -0.000154 0.000007 7 8 9 10 11 12 1 H -0.004814 0.000228 0.005750 -0.000680 0.000508 0.000020 2 C -0.008330 0.002427 0.005865 0.004204 -0.000870 -0.000220 3 H 0.002968 0.000902 -0.003197 0.000238 -0.000351 -0.000030 4 H 0.000394 0.000591 -0.000098 0.000291 -0.000118 -0.000001 5 C -0.079448 -0.009108 -0.011880 -0.009046 0.008601 0.002066 6 C 0.040685 0.001592 -0.019669 0.001980 0.002014 -0.000360 7 H 0.040724 0.003107 0.015207 0.008988 -0.017172 -0.003361 8 H 0.003107 0.009077 -0.002419 -0.003216 0.004970 0.000092 9 C 0.015207 -0.002419 0.028100 -0.001984 -0.015162 -0.002592 10 H 0.008988 -0.003216 -0.001984 0.005432 -0.004802 -0.000357 11 C -0.017172 0.004970 -0.015162 -0.004802 0.016635 0.002571 12 H -0.003361 0.000092 -0.002592 -0.000357 0.002571 0.001119 13 H -0.003498 0.000877 -0.004354 -0.001204 0.004437 0.001063 14 H 0.000941 0.000061 0.002365 0.000665 -0.003222 -0.000676 15 C -0.000153 -0.008182 -0.000560 -0.002638 0.002273 0.000479 16 H -0.003365 -0.001357 0.000731 -0.000002 0.000083 0.000027 17 H 0.002820 0.001066 -0.000919 -0.000230 0.000274 0.000081 18 H 0.000119 -0.000925 -0.000011 -0.000059 0.000076 0.000007 19 O 0.007152 0.003191 0.005232 0.000054 0.000358 0.000134 20 O -0.000418 -0.001091 -0.001770 0.001272 -0.000427 -0.000111 21 O 0.000122 -0.001371 0.001608 0.001045 -0.000758 -0.000174 22 O 0.000107 -0.000039 -0.000287 0.000220 -0.000292 -0.000005 23 H 0.000026 -0.000045 -0.000114 -0.000072 0.000126 0.000013 13 14 15 16 17 18 1 H 0.000210 -0.000111 0.015334 0.000727 0.000196 0.001194 2 C 0.000330 -0.000082 0.029845 -0.004334 0.003250 0.004941 3 H -0.000098 0.000032 -0.015658 -0.000637 -0.000214 -0.001565 4 H 0.000019 -0.000011 -0.001782 -0.001400 0.000507 0.000173 5 C 0.002482 -0.000574 0.081235 -0.006424 0.011644 0.002464 6 C -0.000459 0.000847 -0.075934 -0.006428 0.004829 -0.006700 7 H -0.003498 0.000941 -0.000153 -0.003365 0.002820 0.000119 8 H 0.000877 0.000061 -0.008182 -0.001357 0.001066 -0.000925 9 C -0.004354 0.002365 -0.000560 0.000731 -0.000919 -0.000011 10 H -0.001204 0.000665 -0.002638 -0.000002 -0.000230 -0.000059 11 C 0.004437 -0.003222 0.002273 0.000083 0.000274 0.000076 12 H 0.001063 -0.000676 0.000479 0.000027 0.000081 0.000007 13 H 0.001429 -0.000987 -0.000282 0.000056 -0.000030 -0.000032 14 H -0.000987 0.000706 0.000018 -0.000023 -0.000007 0.000014 15 C -0.000282 0.000018 0.014469 0.020451 -0.020133 0.000907 16 H 0.000056 -0.000023 0.020451 -0.001307 -0.000016 0.003352 17 H -0.000030 -0.000007 -0.020133 -0.000016 0.000785 -0.001954 18 H -0.000032 0.000014 0.000907 0.003352 -0.001954 -0.002630 19 O 0.000106 -0.000171 -0.058529 -0.000443 0.000348 -0.006372 20 O -0.000031 0.000039 0.013452 0.001577 -0.003088 0.003755 21 O -0.000026 0.000196 0.002172 0.000003 0.000172 0.000087 22 O -0.000057 0.000000 -0.000005 -0.000004 -0.000004 0.000005 23 H 0.000012 -0.000012 -0.000069 0.000002 -0.000007 -0.000006 19 20 21 22 23 1 H 0.010523 -0.010222 -0.000038 -0.000303 -0.000012 2 C -0.027718 0.002181 -0.003277 0.000041 0.000217 3 H -0.002032 0.002922 0.000715 0.000096 -0.000005 4 H -0.006968 0.006098 -0.000569 0.000014 0.000036 5 C 0.055370 -0.016503 0.001256 0.000277 -0.000154 6 C 0.021559 -0.000413 0.000006 0.000276 0.000007 7 H 0.007152 -0.000418 0.000122 0.000107 0.000026 8 H 0.003191 -0.001091 -0.001371 -0.000039 -0.000045 9 C 0.005232 -0.001770 0.001608 -0.000287 -0.000114 10 H 0.000054 0.001272 0.001045 0.000220 -0.000072 11 C 0.000358 -0.000427 -0.000758 -0.000292 0.000126 12 H 0.000134 -0.000111 -0.000174 -0.000005 0.000013 13 H 0.000106 -0.000031 -0.000026 -0.000057 0.000012 14 H -0.000171 0.000039 0.000196 0.000000 -0.000012 15 C -0.058529 0.013452 0.002172 -0.000005 -0.000069 16 H -0.000443 0.001577 0.000003 -0.000004 0.000002 17 H 0.000348 -0.003088 0.000172 -0.000004 -0.000007 18 H -0.006372 0.003755 0.000087 0.000005 -0.000006 19 O 0.448305 -0.164725 -0.000425 -0.000096 0.000051 20 O -0.164725 0.884249 -0.000283 0.000050 0.000014 21 O -0.000425 -0.000283 -0.000151 -0.000114 0.000032 22 O -0.000096 0.000050 -0.000114 0.000154 -0.000034 23 H 0.000051 0.000014 0.000032 -0.000034 0.000031 Mulliken charges and spin densities: 1 2 1 H 0.297181 0.000235 2 C -1.362403 0.000043 3 H 0.311932 0.000568 4 H 0.227126 -0.002325 5 C 2.035011 -0.010745 6 C -0.596960 0.013671 7 H 0.329691 0.002801 8 H 0.460111 0.000427 9 C 0.689686 -0.000160 10 H 0.253158 0.000097 11 C -1.214524 -0.000249 12 H 0.243510 -0.000217 13 H 0.254164 -0.000039 14 H 0.297529 0.000009 15 C -1.589323 -0.003290 16 H 0.254867 0.001266 17 H 0.217962 -0.000627 18 H 0.306876 -0.003158 19 O -0.302249 0.284905 20 O -0.447427 0.716524 21 O -0.520040 0.000227 22 O -0.334396 -0.000001 23 H 0.188516 0.000036 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.526165 -0.001478 5 C 2.035011 -0.010745 6 C 0.192843 0.016899 9 C 0.942843 -0.000063 11 C -0.419320 -0.000495 15 C -0.809618 -0.005809 19 O -0.302249 0.284905 20 O -0.447427 0.716524 21 O -0.520040 0.000227 22 O -0.145879 0.000036 Electronic spatial extent (au): = 1812.1781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2425 Y= 0.2997 Z= 1.6363 Tot= 1.6811 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1858 YY= -55.2384 ZZ= -63.5313 XY= 0.4110 XZ= -8.1042 YZ= -2.2549 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2007 YY= 7.7468 ZZ= -0.5461 XY= 0.4110 XZ= -8.1042 YZ= -2.2549 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9273 YYY= 17.8526 ZZZ= -0.4049 XYY= 11.8525 XXY= 3.0495 XXZ= 5.3231 XZZ= 7.7014 YZZ= 3.2939 YYZ= -6.6365 XYZ= -3.6901 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1572.3174 YYYY= -418.9942 ZZZZ= -333.0593 XXXY= 19.1183 XXXZ= -26.9094 YYYX= 58.3457 YYYZ= -8.3583 ZZZX= 3.4609 ZZZY= -0.0974 XXYY= -289.7412 XXZZ= -323.9832 YYZZ= -128.4547 XXYZ= -12.6382 YYXZ= -4.4529 ZZXY= 4.9556 N-N= 5.937242708737D+02 E-N=-2.445121133089D+03 KE= 5.337136514720D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00024 -1.05947 -0.37805 -0.35340 2 C(13) 0.00213 2.39563 0.85482 0.79910 3 H(1) -0.00045 -1.99349 -0.71133 -0.66496 4 H(1) -0.00007 -0.31202 -0.11134 -0.10408 5 C(13) -0.00883 -9.92914 -3.54296 -3.31201 6 C(13) -0.00101 -1.12995 -0.40320 -0.37691 7 H(1) -0.00011 -0.50817 -0.18133 -0.16951 8 H(1) -0.00042 -1.87163 -0.66784 -0.62431 9 C(13) 0.00027 0.30212 0.10781 0.10078 10 H(1) 0.00013 0.59890 0.21370 0.19977 11 C(13) 0.00007 0.08261 0.02948 0.02756 12 H(1) 0.00000 -0.01249 -0.00446 -0.00416 13 H(1) 0.00003 0.12004 0.04283 0.04004 14 H(1) 0.00001 0.02444 0.00872 0.00815 15 C(13) 0.00294 3.30424 1.17903 1.10218 16 H(1) -0.00034 -1.50324 -0.53639 -0.50143 17 H(1) -0.00021 -0.93836 -0.33483 -0.31300 18 H(1) -0.00017 -0.74529 -0.26594 -0.24860 19 O(17) 0.03944 -23.90652 -8.53044 -7.97436 20 O(17) 0.03873 -23.47657 -8.37702 -7.83094 21 O(17) 0.00014 -0.08545 -0.03049 -0.02850 22 O(17) -0.00005 0.02856 0.01019 0.00953 23 H(1) 0.00000 -0.00228 -0.00081 -0.00076 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001113 0.002548 -0.003662 2 Atom -0.009440 0.014454 -0.005014 3 Atom -0.001906 -0.000350 0.002256 4 Atom -0.005879 0.005199 0.000680 5 Atom -0.003458 -0.005769 0.009226 6 Atom 0.001734 -0.003673 0.001939 7 Atom 0.000875 -0.000986 0.000111 8 Atom 0.000375 -0.002183 0.001808 9 Atom 0.004637 -0.003260 -0.001377 10 Atom 0.009470 -0.004879 -0.004590 11 Atom 0.002076 -0.000835 -0.001242 12 Atom 0.001735 -0.000289 -0.001445 13 Atom 0.001089 -0.000568 -0.000521 14 Atom 0.001585 -0.000731 -0.000854 15 Atom 0.004303 -0.014361 0.010057 16 Atom -0.002636 -0.003471 0.006107 17 Atom -0.004729 -0.001444 0.006173 18 Atom -0.004348 -0.008017 0.012365 19 Atom -0.095430 0.503106 -0.407675 20 Atom -0.127767 0.964106 -0.836339 21 Atom 0.002384 -0.002195 -0.000189 22 Atom 0.001837 -0.000773 -0.001064 23 Atom 0.001327 -0.000452 -0.000875 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.007006 0.003147 0.003456 2 Atom 0.000851 0.005243 0.008761 3 Atom 0.001605 0.002910 0.003516 4 Atom 0.001859 0.002669 0.010358 5 Atom 0.001087 0.007014 0.002557 6 Atom -0.001233 0.006884 -0.001747 7 Atom -0.004477 0.005163 -0.004480 8 Atom -0.000411 0.003367 -0.000750 9 Atom -0.000989 0.003285 -0.000948 10 Atom 0.000062 0.000348 -0.000253 11 Atom -0.001268 0.000775 -0.000317 12 Atom -0.001895 0.000303 -0.000190 13 Atom -0.000802 0.000875 -0.000365 14 Atom -0.000568 0.000212 -0.000057 15 Atom -0.000383 -0.011854 -0.001167 16 Atom 0.000091 0.000452 0.000615 17 Atom 0.001165 -0.001878 -0.006067 18 Atom -0.001394 -0.006160 0.000641 19 Atom 1.021140 -0.513486 -0.666722 20 Atom 1.867772 -0.976812 -1.274745 21 Atom 0.000865 0.002792 0.000144 22 Atom 0.000586 0.000538 0.000195 23 Atom 0.001006 0.000363 0.000147 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0052 -2.791 -0.996 -0.931 -0.6711 0.3039 0.6762 1 H(1) Bbb -0.0052 -2.771 -0.989 -0.924 0.3805 -0.6417 0.6660 Bcc 0.0104 5.562 1.985 1.855 0.6363 0.7042 0.3149 Baa -0.0137 -1.833 -0.654 -0.611 0.7532 0.1748 -0.6341 2 C(13) Bbb -0.0044 -0.594 -0.212 -0.198 0.6502 -0.3437 0.6776 Bcc 0.0181 2.427 0.866 0.809 0.0995 0.9227 0.3726 Baa -0.0034 -1.833 -0.654 -0.611 0.8285 0.1751 -0.5318 3 H(1) Bbb -0.0026 -1.408 -0.502 -0.470 -0.4083 0.8389 -0.3598 Bcc 0.0061 3.241 1.156 1.081 0.3831 0.5153 0.7666 Baa -0.0081 -4.335 -1.547 -1.446 -0.4519 -0.5073 0.7337 4 H(1) Bbb -0.0059 -3.151 -1.124 -1.051 0.8784 -0.3962 0.2671 Bcc 0.0140 7.487 2.671 2.497 0.1552 0.7653 0.6247 Baa -0.0066 -0.883 -0.315 -0.294 0.9018 0.1095 -0.4180 5 C(13) Bbb -0.0062 -0.829 -0.296 -0.277 -0.1610 0.9829 -0.0898 Bcc 0.0128 1.712 0.611 0.571 0.4010 0.1483 0.9040 Baa -0.0052 -0.691 -0.247 -0.231 -0.6510 0.2871 0.7027 6 C(13) Bbb -0.0039 -0.526 -0.188 -0.175 0.3174 0.9439 -0.0916 Bcc 0.0091 1.217 0.434 0.406 0.6895 -0.1634 0.7056 Baa -0.0050 -2.646 -0.944 -0.882 -0.1035 0.6906 0.7158 7 H(1) Bbb -0.0045 -2.420 -0.864 -0.807 0.7767 0.5056 -0.3755 Bcc 0.0095 5.066 1.808 1.690 0.6213 -0.5171 0.5888 Baa -0.0025 -1.320 -0.471 -0.440 -0.5567 0.6251 0.5472 8 H(1) Bbb -0.0022 -1.155 -0.412 -0.385 0.5502 0.7709 -0.3209 Bcc 0.0046 2.474 0.883 0.825 0.6224 -0.1224 0.7731 Baa -0.0037 -0.495 -0.176 -0.165 -0.0861 0.8725 0.4810 9 C(13) Bbb -0.0026 -0.345 -0.123 -0.115 -0.4186 -0.4698 0.7772 Bcc 0.0063 0.840 0.300 0.280 0.9041 -0.1344 0.4057 Baa -0.0050 -2.684 -0.958 -0.895 -0.0159 0.8609 0.5084 10 H(1) Bbb -0.0044 -2.373 -0.847 -0.792 -0.0193 -0.5087 0.8607 Bcc 0.0095 5.057 1.805 1.687 0.9997 0.0039 0.0247 Baa -0.0014 -0.191 -0.068 -0.064 -0.1155 0.2663 0.9570 11 C(13) Bbb -0.0013 -0.175 -0.062 -0.058 0.3845 0.9003 -0.2041 Bcc 0.0027 0.366 0.131 0.122 0.9159 -0.3444 0.2063 Baa -0.0015 -0.787 -0.281 -0.263 0.0017 0.1606 0.9870 12 H(1) Bbb -0.0014 -0.760 -0.271 -0.254 0.5191 0.8435 -0.1381 Bcc 0.0029 1.548 0.552 0.516 0.8547 -0.5126 0.0819 Baa -0.0009 -0.487 -0.174 -0.162 -0.1620 0.5148 0.8419 13 H(1) Bbb -0.0009 -0.474 -0.169 -0.158 0.4880 0.7833 -0.3851 Bcc 0.0018 0.961 0.343 0.320 0.8577 -0.3485 0.3781 Baa -0.0009 -0.468 -0.167 -0.156 0.0302 0.4621 0.8863 14 H(1) Bbb -0.0009 -0.458 -0.164 -0.153 0.2389 0.8577 -0.4553 Bcc 0.0017 0.926 0.330 0.309 0.9706 -0.2255 0.0845 Baa -0.0145 -1.944 -0.694 -0.648 0.0720 0.9940 0.0821 15 C(13) Bbb -0.0049 -0.659 -0.235 -0.220 0.7834 -0.1073 0.6122 Bcc 0.0194 2.602 0.929 0.868 -0.6173 -0.0202 0.7864 Baa -0.0035 -1.875 -0.669 -0.626 -0.0723 0.9956 -0.0602 16 H(1) Bbb -0.0027 -1.417 -0.506 -0.473 0.9960 0.0689 -0.0563 Bcc 0.0062 3.292 1.175 1.098 0.0519 0.0641 0.9966 Baa -0.0051 -2.722 -0.971 -0.908 0.9300 -0.3653 -0.0416 17 H(1) Bbb -0.0048 -2.539 -0.906 -0.847 0.3358 0.7980 0.5005 Bcc 0.0099 5.262 1.877 1.755 -0.1496 -0.4794 0.8647 Baa -0.0086 -4.602 -1.642 -1.535 0.4366 0.8940 0.1008 18 H(1) Bbb -0.0058 -3.102 -1.107 -1.035 0.8430 -0.4456 0.3014 Bcc 0.0144 7.704 2.749 2.570 -0.3144 0.0466 0.9482 Baa -0.8613 62.324 22.239 20.789 0.8184 -0.5671 0.0929 19 O(17) Bbb -0.7562 54.722 19.526 18.253 0.1491 0.3655 0.9188 Bcc 1.6176 -117.045 -41.765 -39.042 0.5550 0.7381 -0.3837 Baa -1.5355 111.105 39.645 37.061 0.8192 -0.4053 0.4057 20 O(17) Bbb -1.4955 108.212 38.613 36.096 -0.1440 0.5394 0.8297 Bcc 3.0309 -219.317 -78.258 -73.156 0.5551 0.7381 -0.3835 Baa -0.0025 0.182 0.065 0.061 -0.3748 0.8372 0.3982 21 O(17) Bbb -0.0018 0.127 0.045 0.042 -0.3938 -0.5326 0.7492 Bcc 0.0043 -0.309 -0.110 -0.103 0.8393 0.1240 0.5293 Baa -0.0012 0.086 0.031 0.029 -0.1134 -0.2876 0.9510 22 O(17) Bbb -0.0009 0.064 0.023 0.021 -0.2516 0.9343 0.2526 Bcc 0.0021 -0.149 -0.053 -0.050 0.9612 0.2107 0.1783 Baa -0.0009 -0.500 -0.179 -0.167 -0.2903 0.3292 0.8985 23 H(1) Bbb -0.0009 -0.480 -0.171 -0.160 -0.3178 0.8525 -0.4150 Bcc 0.0018 0.980 0.350 0.327 0.9026 0.4061 0.1428 --------------------------------------------------------------------------------- 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 0.002061761 0.001715924 0.002136933 2 6 -0.000257839 0.001329082 0.000280028 3 1 0.000992733 0.001859451 -0.003126255 4 1 -0.002866810 0.002130409 0.000811611 5 6 0.001828657 0.001258090 -0.005262629 6 6 0.000016736 -0.000226872 -0.000846217 7 1 -0.000627023 -0.003596940 0.000172089 8 1 0.000750249 0.000029342 -0.003531256 9 6 -0.001638509 -0.003942117 0.003629092 10 1 -0.000475210 0.001080518 0.002891548 11 6 0.000858753 -0.000394630 0.000142686 12 1 -0.001202365 -0.003317241 0.002130792 13 1 0.001297880 -0.001663934 -0.003295038 14 1 0.003466213 0.000704693 0.001647494 15 6 -0.001148385 -0.000274323 -0.000311488 16 1 0.000191735 0.000795275 -0.003792409 17 1 -0.000965216 -0.003780406 -0.000359550 18 1 -0.003465477 0.001168535 0.000617302 19 8 0.014064908 -0.010617301 0.000121169 20 8 -0.017502355 0.008342085 0.009214496 21 8 -0.008816341 0.000968771 -0.012661573 22 8 0.016708329 -0.004891112 0.007294909 23 1 -0.003272422 0.011322700 0.002096265 ------------------------------------------------------------------- Cartesian Forces: Max 0.017502355 RMS 0.005030802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021407472 RMS 0.003731408 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 --- 0.00273 0.00280 0.00311 0.00384 0.00416 Eigenvalues --- 0.00416 0.00519 0.01122 0.03043 0.03711 Eigenvalues --- 0.04148 0.04682 0.05008 0.05575 0.05588 Eigenvalues --- 0.05636 0.05696 0.05715 0.05752 0.06105 Eigenvalues --- 0.07017 0.07502 0.09085 0.12739 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16165 Eigenvalues --- 0.16337 0.16986 0.19423 0.22011 0.25000 Eigenvalues --- 0.25000 0.28765 0.28811 0.29530 0.29751 Eigenvalues --- 0.29756 0.31925 0.33945 0.33951 0.34053 Eigenvalues --- 0.34053 0.34077 0.34164 0.34175 0.34267 Eigenvalues --- 0.34384 0.34415 0.34418 0.34445 0.37136 Eigenvalues --- 0.39171 0.52483 0.62034 RFO step: Lambda=-4.10246907D-03 EMin= 2.73400621D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04349400 RMS(Int)= 0.00066196 Iteration 2 RMS(Cart)= 0.00076537 RMS(Int)= 0.00001623 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06585 -0.00333 0.00000 -0.00956 -0.00956 2.05629 R2 2.06883 -0.00370 0.00000 -0.01067 -0.01067 2.05816 R3 2.06631 -0.00361 0.00000 -0.01037 -0.01037 2.05594 R4 2.88463 -0.00698 0.00000 -0.02316 -0.02316 2.86148 R5 2.90399 -0.00799 0.00000 -0.02733 -0.02733 2.87666 R6 2.88911 -0.00693 0.00000 -0.02315 -0.02315 2.86597 R7 2.84281 -0.01011 0.00000 -0.03127 -0.03127 2.81154 R8 2.07240 -0.00364 0.00000 -0.01057 -0.01057 2.06184 R9 2.07423 -0.00359 0.00000 -0.01044 -0.01044 2.06379 R10 2.90495 -0.00771 0.00000 -0.02641 -0.02641 2.87854 R11 2.07413 -0.00310 0.00000 -0.00903 -0.00903 2.06510 R12 2.88453 -0.00644 0.00000 -0.02135 -0.02135 2.86318 R13 2.72696 -0.00922 0.00000 -0.02330 -0.02330 2.70366 R14 2.07200 -0.00409 0.00000 -0.01185 -0.01185 2.06016 R15 2.07241 -0.00387 0.00000 -0.01121 -0.01121 2.06119 R16 2.06635 -0.00388 0.00000 -0.01114 -0.01114 2.05521 R17 2.07054 -0.00382 0.00000 -0.01106 -0.01106 2.05948 R18 2.07035 -0.00386 0.00000 -0.01116 -0.01116 2.05919 R19 2.06687 -0.00365 0.00000 -0.01049 -0.01049 2.05638 R20 2.49366 -0.02141 0.00000 -0.03428 -0.03428 2.45938 R21 2.75641 -0.01759 0.00000 -0.04684 -0.04684 2.70958 R22 1.84140 -0.01196 0.00000 -0.02260 -0.02260 1.81879 A1 1.88525 0.00071 0.00000 0.00326 0.00324 1.88849 A2 1.89747 0.00078 0.00000 0.00534 0.00533 1.90280 A3 1.94475 -0.00088 0.00000 -0.00561 -0.00562 1.93913 A4 1.90118 0.00069 0.00000 0.00475 0.00475 1.90593 A5 1.91416 -0.00076 0.00000 -0.00494 -0.00495 1.90920 A6 1.92020 -0.00049 0.00000 -0.00240 -0.00240 1.91780 A7 2.00966 -0.00105 0.00000 -0.00938 -0.00937 2.00029 A8 1.95436 0.00050 0.00000 0.00202 0.00200 1.95637 A9 1.89015 0.00006 0.00000 0.00107 0.00107 1.89123 A10 1.93603 0.00025 0.00000 0.00061 0.00060 1.93662 A11 1.78412 0.00038 0.00000 0.00312 0.00312 1.78724 A12 1.87654 -0.00011 0.00000 0.00356 0.00355 1.88010 A13 1.87784 0.00093 0.00000 0.00595 0.00599 1.88383 A14 1.89262 0.00091 0.00000 -0.00017 -0.00027 1.89235 A15 2.05020 -0.00328 0.00000 -0.01661 -0.01665 2.03355 A16 1.85713 -0.00027 0.00000 0.00607 0.00606 1.86319 A17 1.88688 0.00120 0.00000 0.00829 0.00832 1.89520 A18 1.89028 0.00073 0.00000 -0.00138 -0.00147 1.88881 A19 1.93298 -0.00003 0.00000 -0.00279 -0.00278 1.93020 A20 1.96176 -0.00054 0.00000 -0.00380 -0.00380 1.95796 A21 1.82026 -0.00018 0.00000 -0.00210 -0.00209 1.81817 A22 1.92084 0.00026 0.00000 0.00281 0.00280 1.92364 A23 1.88768 -0.00001 0.00000 0.00250 0.00249 1.89017 A24 1.93697 0.00050 0.00000 0.00337 0.00336 1.94033 A25 1.92213 -0.00059 0.00000 -0.00387 -0.00388 1.91825 A26 1.93124 -0.00067 0.00000 -0.00417 -0.00418 1.92706 A27 1.92717 -0.00031 0.00000 -0.00146 -0.00147 1.92570 A28 1.89662 0.00055 0.00000 0.00257 0.00256 1.89918 A29 1.89108 0.00049 0.00000 0.00320 0.00320 1.89428 A30 1.89471 0.00057 0.00000 0.00406 0.00405 1.89877 A31 1.91583 -0.00068 0.00000 -0.00435 -0.00436 1.91148 A32 1.93935 -0.00066 0.00000 -0.00385 -0.00386 1.93550 A33 1.92522 -0.00064 0.00000 -0.00388 -0.00389 1.92133 A34 1.89230 0.00069 0.00000 0.00412 0.00411 1.89641 A35 1.89339 0.00063 0.00000 0.00356 0.00355 1.89694 A36 1.89680 0.00073 0.00000 0.00479 0.00479 1.90159 A37 1.98177 -0.00398 0.00000 -0.01568 -0.01568 1.96609 A38 1.87996 -0.00229 0.00000 -0.00901 -0.00901 1.87095 A39 1.74733 -0.00078 0.00000 -0.00473 -0.00473 1.74260 D1 1.01188 -0.00006 0.00000 0.00230 0.00230 1.01418 D2 -3.03825 -0.00017 0.00000 -0.00323 -0.00323 -3.04148 D3 -0.97212 0.00003 0.00000 0.00303 0.00303 -0.96909 D4 -1.07462 0.00011 0.00000 0.00501 0.00501 -1.06962 D5 1.15843 -0.00001 0.00000 -0.00052 -0.00052 1.15791 D6 -3.05862 0.00019 0.00000 0.00574 0.00574 -3.05289 D7 3.11771 0.00003 0.00000 0.00373 0.00373 3.12143 D8 -0.93243 -0.00009 0.00000 -0.00180 -0.00180 -0.93423 D9 1.13371 0.00011 0.00000 0.00446 0.00446 1.13816 D10 -3.02844 0.00041 0.00000 0.02242 0.02243 -3.00601 D11 1.25266 -0.00021 0.00000 0.01236 0.01238 1.26504 D12 -0.89626 0.00046 0.00000 0.02661 0.02660 -0.86966 D13 1.01254 0.00039 0.00000 0.02712 0.02712 1.03965 D14 -0.98955 -0.00023 0.00000 0.01706 0.01706 -0.97249 D15 -3.13847 0.00044 0.00000 0.03131 0.03129 -3.10718 D16 -0.98353 0.00021 0.00000 0.02117 0.02117 -0.96236 D17 -2.98562 -0.00040 0.00000 0.01111 0.01112 -2.97450 D18 1.14864 0.00027 0.00000 0.02536 0.02534 1.17398 D19 -1.07220 0.00036 0.00000 0.00361 0.00361 -1.06859 D20 3.11802 0.00037 0.00000 0.00376 0.00377 3.12179 D21 1.01323 0.00032 0.00000 0.00285 0.00286 1.01609 D22 1.19946 -0.00044 0.00000 -0.00700 -0.00700 1.19246 D23 -0.89350 -0.00043 0.00000 -0.00684 -0.00685 -0.90035 D24 -2.99829 -0.00048 0.00000 -0.00775 -0.00775 -3.00605 D25 3.13679 0.00007 0.00000 -0.00114 -0.00115 3.13565 D26 1.04383 0.00008 0.00000 -0.00099 -0.00099 1.04284 D27 -1.06097 0.00002 0.00000 -0.00190 -0.00190 -1.06286 D28 -1.00776 -0.00048 0.00000 -0.00018 -0.00018 -1.00794 D29 -3.13663 0.00049 0.00000 0.00846 0.00847 -3.12816 D30 1.10721 0.00008 0.00000 0.00490 0.00490 1.11210 D31 -0.54420 -0.00019 0.00000 -0.01302 -0.01299 -0.55719 D32 -2.70077 -0.00011 0.00000 -0.01183 -0.01181 -2.71258 D33 1.48265 -0.00031 0.00000 -0.01255 -0.01252 1.47012 D34 1.58332 -0.00029 0.00000 -0.01010 -0.01011 1.57321 D35 -0.57324 -0.00021 0.00000 -0.00892 -0.00893 -0.58218 D36 -2.67302 -0.00042 0.00000 -0.00964 -0.00965 -2.68267 D37 -2.69431 0.00039 0.00000 0.00059 0.00058 -2.69374 D38 1.43231 0.00046 0.00000 0.00177 0.00175 1.43406 D39 -0.66746 0.00026 0.00000 0.00106 0.00104 -0.66643 D40 1.17208 -0.00007 0.00000 -0.00382 -0.00382 1.16826 D41 -0.92518 0.00005 0.00000 -0.00184 -0.00184 -0.92702 D42 -3.02334 -0.00003 0.00000 -0.00325 -0.00325 -3.02658 D43 -0.99124 0.00016 0.00000 0.00043 0.00044 -0.99080 D44 -3.08850 0.00028 0.00000 0.00242 0.00242 -3.08608 D45 1.09652 0.00020 0.00000 0.00101 0.00102 1.09754 D46 -3.08019 -0.00031 0.00000 -0.00667 -0.00667 -3.08686 D47 1.10573 -0.00019 0.00000 -0.00468 -0.00469 1.10104 D48 -0.99243 -0.00027 0.00000 -0.00609 -0.00609 -0.99852 D49 -3.01032 0.00014 0.00000 0.01644 0.01644 -2.99388 D50 -0.95210 0.00001 0.00000 0.01333 0.01333 -0.93878 D51 1.15654 0.00062 0.00000 0.02046 0.02047 1.17701 D52 2.06550 -0.00079 0.00000 -0.08513 -0.08513 1.98037 Item Value Threshold Converged? Maximum Force 0.021407 0.000450 NO RMS Force 0.003731 0.000300 NO Maximum Displacement 0.249178 0.001800 NO RMS Displacement 0.043373 0.001200 NO Predicted change in Energy=-2.102245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.259389 -1.798658 -0.397595 2 6 0 1.006516 -1.514141 0.340578 3 1 0 0.662971 -1.848292 1.318601 4 1 0 1.945975 -2.008788 0.103107 5 6 0 1.206213 -0.013316 0.363685 6 6 0 -0.052984 0.789219 0.659722 7 1 0 0.179438 1.845172 0.513456 8 1 0 -0.301160 0.664885 1.715968 9 6 0 -1.287736 0.445308 -0.163337 10 1 0 -1.002121 0.114691 -1.165006 11 6 0 -2.257755 1.605852 -0.251762 12 1 0 -1.813767 2.417664 -0.828258 13 1 0 -2.501445 1.974796 0.745333 14 1 0 -3.176056 1.294201 -0.744109 15 6 0 2.339947 0.397137 1.283612 16 1 0 2.111639 0.087741 2.303359 17 1 0 2.479517 1.477755 1.270195 18 1 0 3.265824 -0.082703 0.972706 19 8 0 1.554411 0.434334 -1.011786 20 8 0 2.618047 -0.154492 -1.476251 21 8 0 -1.870843 -0.664122 0.526662 22 8 0 -2.927117 -1.170103 -0.300491 23 1 0 -2.561048 -2.031052 -0.526543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088140 0.000000 3 H 1.763709 1.089132 0.000000 4 H 1.771844 1.087958 1.774622 0.000000 5 C 2.159507 1.514229 2.138718 2.144075 0.000000 6 C 2.812935 2.555360 2.811260 3.483462 1.522261 7 H 3.756847 3.463947 3.811002 4.259349 2.128538 8 H 3.293995 2.889614 2.720939 3.847007 2.135603 9 C 2.735663 3.058916 3.355890 4.068227 2.589956 10 H 2.416864 2.992408 3.576890 3.848188 2.688870 11 C 4.236504 4.554195 4.788297 5.555439 3.872926 12 H 4.718137 4.977878 5.379741 5.881886 4.055942 13 H 4.813256 4.964101 4.995815 6.005076 4.224331 14 H 4.635529 5.153372 5.372910 6.153269 4.705432 15 C 3.460736 2.514028 2.802753 2.708742 1.516605 16 H 3.779482 2.764025 2.610864 3.043680 2.142976 17 H 4.294808 3.461988 3.790089 3.715205 2.160175 18 H 3.723020 2.748286 3.164142 2.491588 2.148888 19 O 2.653407 2.434263 3.381678 2.713882 1.487801 20 O 3.070839 2.783262 3.808212 2.526750 2.323482 21 O 2.584436 3.006053 2.906826 4.068861 3.149347 22 O 3.249358 4.000350 3.996265 4.961180 4.343236 23 H 2.832931 3.707642 3.719174 4.550848 4.365320 6 7 8 9 10 6 C 0.000000 7 H 1.091077 0.000000 8 H 1.092111 1.752166 0.000000 9 C 1.523257 2.137818 2.133855 0.000000 10 H 2.164597 2.684750 3.015638 1.092806 0.000000 11 C 2.521647 2.565685 2.930128 1.515130 2.152717 12 H 2.822458 2.469982 3.439956 2.146862 2.464924 13 H 2.721742 2.694012 2.738476 2.153625 3.058980 14 H 3.461116 3.625518 3.835759 2.150272 2.508863 15 C 2.503815 2.712516 2.689622 3.905902 4.152701 16 H 2.806993 3.166341 2.549455 4.215234 4.661093 17 H 2.694498 2.449084 2.931149 4.160908 4.462056 18 H 3.445678 3.667887 3.719503 4.722743 4.777461 19 O 2.345976 2.491461 3.307104 2.966106 2.580989 20 O 3.547870 3.728861 4.402659 4.163969 3.643480 21 O 2.331205 3.240429 2.375840 1.430716 2.054987 22 O 3.608544 4.405119 3.785359 2.305631 2.470565 23 H 3.956202 4.859730 4.171813 2.808131 2.728022 11 12 13 14 15 11 C 0.000000 12 H 1.090188 0.000000 13 H 1.090735 1.773477 0.000000 14 H 1.087570 1.767790 1.771087 0.000000 15 C 4.995721 5.078963 5.120335 5.944970 0.000000 16 H 5.284403 5.535737 5.221970 6.221120 1.089832 17 H 4.977399 4.870238 5.033141 6.006381 1.089677 18 H 5.904275 5.941174 6.127511 6.807433 1.088190 19 O 4.059889 3.913043 4.680861 4.815428 2.426376 20 O 5.326502 5.164964 5.973148 6.017173 2.828158 21 O 2.430726 3.366968 2.722015 2.674598 4.407947 22 O 2.855932 3.793436 3.341457 2.516260 5.719055 23 H 3.659858 4.521121 4.203336 3.388640 5.761295 16 17 18 19 20 16 H 0.000000 17 H 1.770565 0.000000 18 H 1.769698 1.772515 0.000000 19 O 3.379470 2.674319 2.671043 0.000000 20 O 3.821070 3.197872 2.534198 1.301447 0.000000 21 O 4.425168 4.905722 5.188675 3.912262 4.941813 22 O 5.809585 6.221728 6.415293 4.812926 5.758708 23 H 5.859320 6.399007 6.324259 4.821887 5.589852 21 22 23 21 O 0.000000 22 O 1.433846 0.000000 23 H 1.858526 0.962465 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 -0.256302 1.800026 -0.394713 2 6 0 -1.000922 1.512265 0.344733 3 1 0 -0.653581 1.841223 1.323175 4 1 0 -1.940905 2.008733 0.113208 5 6 0 -1.201557 0.011475 0.360961 6 6 0 0.058166 -0.793387 0.648322 7 1 0 -0.175509 -1.848430 0.497556 8 1 0 0.310281 -0.674576 1.704271 9 6 0 1.290138 -0.446125 -0.177490 10 1 0 1.001093 -0.110243 -1.176420 11 6 0 2.259036 -1.606848 -0.275342 12 1 0 1.812393 -2.415431 -0.854319 13 1 0 2.506113 -1.981006 0.718973 14 1 0 3.175746 -1.293314 -0.769456 15 6 0 -2.332204 -0.402887 1.282933 16 1 0 -2.099963 -0.098818 2.303394 17 1 0 -2.472558 -1.483330 1.264549 18 1 0 -3.258883 0.079138 0.977850 19 8 0 -1.555080 -0.428962 -1.015479 20 8 0 -2.620003 0.162916 -1.473063 21 8 0 1.876517 0.659405 0.515989 22 8 0 2.930108 1.168874 -0.312444 23 1 0 2.563803 2.031201 -0.532789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1348606 0.7499978 0.7150184 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 600.9466502415 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 = 600.9311472026 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.48D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004147 -0.000802 -0.000507 Ang= -0.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -537.185288304 A.U. after 17 cycles NFock= 17 Conv=0.44D-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 0.000485086 -0.000396059 0.000080512 2 6 0.000273550 -0.001238990 0.000469898 3 1 -0.000074294 -0.000129117 -0.000283277 4 1 -0.000213011 -0.000170028 0.000062760 5 6 -0.000026003 0.002261879 -0.002913051 6 6 -0.000119706 0.000747022 0.000599805 7 1 0.000160041 -0.000108452 0.000133048 8 1 -0.000217195 0.000420939 -0.000015969 9 6 0.000423505 -0.000961272 0.003769373 10 1 -0.000029431 0.000159481 -0.000504749 11 6 -0.000453373 0.000103026 -0.000692012 12 1 -0.000148607 0.000051301 0.000049710 13 1 0.000045334 0.000000871 -0.000018102 14 1 -0.000153667 0.000342595 -0.000034930 15 6 0.000562283 -0.000223695 0.000570784 16 1 0.000117744 0.000098235 -0.000081128 17 1 0.000067717 0.000017130 0.000103097 18 1 0.000132810 0.000102858 0.000267201 19 8 0.004612511 -0.003869169 0.000992644 20 8 -0.003099162 0.002655605 -0.000345774 21 8 -0.005050902 0.001895535 -0.005004712 22 8 0.004640640 -0.001581701 0.004034287 23 1 -0.001935871 -0.000177995 -0.001239416 ------------------------------------------------------------------- Cartesian Forces: Max 0.005050902 RMS 0.001652003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005392383 RMS 0.001069255 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= -2.01D-03 DEPred=-2.10D-03 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 5.0454D-01 4.7397D-01 Trust test= 9.55D-01 RLast= 1.58D-01 DXMaxT set to 4.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00282 0.00312 0.00384 0.00415 Eigenvalues --- 0.00416 0.00523 0.01120 0.03150 0.03741 Eigenvalues --- 0.04163 0.04733 0.05025 0.05614 0.05637 Eigenvalues --- 0.05669 0.05730 0.05760 0.05796 0.06107 Eigenvalues --- 0.06989 0.07492 0.08914 0.12606 0.15704 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16116 0.16238 Eigenvalues --- 0.16363 0.16937 0.19406 0.22216 0.24067 Eigenvalues --- 0.25047 0.28762 0.29063 0.29611 0.29731 Eigenvalues --- 0.30658 0.32821 0.33930 0.33966 0.34053 Eigenvalues --- 0.34067 0.34122 0.34168 0.34234 0.34326 Eigenvalues --- 0.34395 0.34413 0.34432 0.35464 0.37101 Eigenvalues --- 0.39803 0.52412 0.59130 RFO step: Lambda=-6.12580638D-04 EMin= 2.73936643D-03 Quartic linear search produced a step of -0.03548. Iteration 1 RMS(Cart)= 0.03538407 RMS(Int)= 0.00037599 Iteration 2 RMS(Cart)= 0.00066058 RMS(Int)= 0.00000960 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05629 -0.00028 0.00034 -0.00254 -0.00220 2.05409 R2 2.05816 -0.00019 0.00038 -0.00248 -0.00210 2.05606 R3 2.05594 -0.00012 0.00037 -0.00223 -0.00186 2.05408 R4 2.86148 0.00185 0.00082 0.00175 0.00258 2.86405 R5 2.87666 0.00303 0.00097 0.00512 0.00609 2.88275 R6 2.86597 0.00118 0.00082 -0.00039 0.00044 2.86640 R7 2.81154 -0.00061 0.00111 -0.00754 -0.00643 2.80511 R8 2.06184 -0.00009 0.00037 -0.00218 -0.00180 2.06004 R9 2.06379 -0.00001 0.00037 -0.00194 -0.00157 2.06222 R10 2.87854 0.00200 0.00094 0.00187 0.00281 2.88135 R11 2.06510 0.00041 0.00032 -0.00049 -0.00017 2.06493 R12 2.86318 0.00088 0.00076 -0.00106 -0.00030 2.86288 R13 2.70366 -0.00021 0.00083 -0.00477 -0.00394 2.69972 R14 2.06016 -0.00005 0.00042 -0.00230 -0.00188 2.05828 R15 2.06119 -0.00003 0.00040 -0.00212 -0.00172 2.05947 R16 2.05521 0.00005 0.00040 -0.00190 -0.00150 2.05371 R17 2.05948 -0.00013 0.00039 -0.00238 -0.00199 2.05750 R18 2.05919 0.00002 0.00040 -0.00197 -0.00157 2.05762 R19 2.05638 -0.00001 0.00037 -0.00194 -0.00156 2.05482 R20 2.45938 -0.00361 0.00122 -0.01184 -0.01062 2.44876 R21 2.70958 -0.00298 0.00166 -0.01626 -0.01460 2.69498 R22 1.81879 -0.00029 0.00080 -0.00464 -0.00383 1.81496 A1 1.88849 -0.00030 -0.00012 -0.00047 -0.00059 1.88790 A2 1.90280 -0.00045 -0.00019 -0.00234 -0.00253 1.90027 A3 1.93913 0.00056 0.00020 0.00239 0.00259 1.94172 A4 1.90593 -0.00020 -0.00017 -0.00045 -0.00061 1.90531 A5 1.90920 0.00019 0.00018 0.00057 0.00075 1.90995 A6 1.91780 0.00018 0.00009 0.00024 0.00033 1.91813 A7 2.00029 0.00081 0.00033 0.00372 0.00402 2.00431 A8 1.95637 -0.00050 -0.00007 -0.00542 -0.00549 1.95088 A9 1.89123 -0.00003 -0.00004 0.00241 0.00235 1.89358 A10 1.93662 -0.00050 -0.00002 -0.00478 -0.00480 1.93183 A11 1.78724 0.00011 -0.00011 0.00503 0.00491 1.79215 A12 1.88010 0.00016 -0.00013 0.00012 0.00001 1.88010 A13 1.88383 -0.00113 -0.00021 -0.00690 -0.00710 1.87673 A14 1.89235 -0.00023 0.00001 0.00398 0.00397 1.89632 A15 2.03355 0.00244 0.00059 0.00910 0.00968 2.04323 A16 1.86319 0.00023 -0.00021 -0.00326 -0.00347 1.85972 A17 1.89520 -0.00051 -0.00030 -0.00199 -0.00227 1.89293 A18 1.88881 -0.00095 0.00005 -0.00192 -0.00191 1.88689 A19 1.93020 -0.00027 0.00010 -0.00358 -0.00351 1.92669 A20 1.95796 -0.00014 0.00013 -0.00023 -0.00012 1.95784 A21 1.81817 0.00129 0.00007 0.01111 0.01119 1.82935 A22 1.92364 -0.00005 -0.00010 -0.00598 -0.00609 1.91755 A23 1.89017 -0.00003 -0.00009 0.00092 0.00083 1.89101 A24 1.94033 -0.00075 -0.00012 -0.00136 -0.00150 1.93883 A25 1.91825 0.00014 0.00014 -0.00005 0.00009 1.91834 A26 1.92706 -0.00016 0.00015 -0.00193 -0.00179 1.92528 A27 1.92570 0.00053 0.00005 0.00329 0.00334 1.92904 A28 1.89918 -0.00007 -0.00009 -0.00071 -0.00080 1.89838 A29 1.89428 -0.00029 -0.00011 -0.00075 -0.00086 1.89341 A30 1.89877 -0.00016 -0.00014 0.00012 -0.00002 1.89875 A31 1.91148 0.00006 0.00015 -0.00072 -0.00056 1.91091 A32 1.93550 0.00007 0.00014 -0.00033 -0.00020 1.93530 A33 1.92133 0.00042 0.00014 0.00209 0.00223 1.92356 A34 1.89641 -0.00013 -0.00015 -0.00059 -0.00073 1.89567 A35 1.89694 -0.00023 -0.00013 -0.00062 -0.00075 1.89619 A36 1.90159 -0.00020 -0.00017 0.00013 -0.00004 1.90155 A37 1.96609 0.00476 0.00056 0.01542 0.01598 1.98207 A38 1.87095 0.00539 0.00032 0.01909 0.01941 1.89036 A39 1.74260 0.00416 0.00017 0.02408 0.02425 1.76685 D1 1.01418 0.00050 -0.00008 0.02822 0.02815 1.04233 D2 -3.04148 0.00006 0.00011 0.01992 0.02003 -3.02145 D3 -0.96909 -0.00006 -0.00011 0.01836 0.01825 -0.95083 D4 -1.06962 0.00040 -0.00018 0.02696 0.02678 -1.04283 D5 1.15791 -0.00005 0.00002 0.01865 0.01867 1.17657 D6 -3.05289 -0.00017 -0.00020 0.01710 0.01689 -3.03600 D7 3.12143 0.00042 -0.00013 0.02700 0.02687 -3.13488 D8 -0.93423 -0.00003 0.00006 0.01870 0.01876 -0.91547 D9 1.13816 -0.00015 -0.00016 0.01714 0.01698 1.15514 D10 -3.00601 -0.00044 -0.00080 0.01199 0.01119 -2.99482 D11 1.26504 0.00000 -0.00044 0.01736 0.01692 1.28196 D12 -0.86966 -0.00030 -0.00094 0.01024 0.00927 -0.86039 D13 1.03965 0.00001 -0.00096 0.02060 0.01964 1.05929 D14 -0.97249 0.00045 -0.00061 0.02596 0.02537 -0.94712 D15 -3.10718 0.00016 -0.00111 0.01885 0.01772 -3.08946 D16 -0.96236 -0.00002 -0.00075 0.01983 0.01909 -0.94327 D17 -2.97450 0.00042 -0.00039 0.02519 0.02482 -2.94968 D18 1.17398 0.00012 -0.00090 0.01808 0.01717 1.19116 D19 -1.06859 -0.00020 -0.00013 -0.00150 -0.00164 -1.07022 D20 3.12179 -0.00012 -0.00013 -0.00010 -0.00025 3.12154 D21 1.01609 -0.00019 -0.00010 -0.00143 -0.00154 1.01455 D22 1.19246 0.00006 0.00025 -0.00497 -0.00472 1.18775 D23 -0.90035 0.00014 0.00024 -0.00358 -0.00332 -0.90367 D24 -3.00605 0.00007 0.00028 -0.00490 -0.00462 -3.01067 D25 3.13565 0.00003 0.00004 -0.00134 -0.00129 3.13435 D26 1.04284 0.00011 0.00004 0.00006 0.00010 1.04294 D27 -1.06286 0.00004 0.00007 -0.00126 -0.00120 -1.06406 D28 -1.00794 0.00047 0.00001 -0.00164 -0.00164 -1.00958 D29 -3.12816 -0.00050 -0.00030 -0.00966 -0.00996 -3.13812 D30 1.11210 -0.00005 -0.00017 -0.00670 -0.00687 1.10523 D31 -0.55719 0.00012 0.00046 0.03739 0.03785 -0.51934 D32 -2.71258 0.00048 0.00042 0.04796 0.04838 -2.66420 D33 1.47012 0.00065 0.00044 0.04282 0.04326 1.51338 D34 1.57321 -0.00005 0.00036 0.03312 0.03348 1.60669 D35 -0.58218 0.00031 0.00032 0.04369 0.04401 -0.53817 D36 -2.68267 0.00048 0.00034 0.03855 0.03889 -2.64378 D37 -2.69374 -0.00055 -0.00002 0.02722 0.02721 -2.66653 D38 1.43406 -0.00019 -0.00006 0.03779 0.03774 1.47180 D39 -0.66643 -0.00002 -0.00004 0.03266 0.03261 -0.63381 D40 1.16826 -0.00057 0.00014 -0.01025 -0.01011 1.15815 D41 -0.92702 -0.00047 0.00007 -0.00811 -0.00804 -0.93507 D42 -3.02658 -0.00051 0.00012 -0.00915 -0.00902 -3.03561 D43 -0.99080 -0.00008 -0.00002 -0.00104 -0.00106 -0.99186 D44 -3.08608 0.00002 -0.00009 0.00109 0.00101 -3.08508 D45 1.09754 -0.00002 -0.00004 0.00006 0.00003 1.09757 D46 -3.08686 0.00047 0.00024 0.00263 0.00286 -3.08400 D47 1.10104 0.00058 0.00017 0.00477 0.00493 1.10597 D48 -0.99852 0.00053 0.00022 0.00374 0.00395 -0.99457 D49 -2.99388 0.00011 -0.00058 0.01641 0.01582 -2.97805 D50 -0.93878 0.00043 -0.00047 0.01835 0.01789 -0.92089 D51 1.17701 -0.00011 -0.00073 0.01070 0.00996 1.18698 D52 1.98037 -0.00014 0.00302 -0.04298 -0.03996 1.94041 Item Value Threshold Converged? Maximum Force 0.005392 0.000450 NO RMS Force 0.001069 0.000300 NO Maximum Displacement 0.109483 0.001800 NO RMS Displacement 0.035415 0.001200 NO Predicted change in Energy=-3.153882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.308598 -1.806183 -0.445819 2 6 0 1.030190 -1.517561 0.314129 3 1 0 0.665285 -1.865837 1.278148 4 1 0 1.980589 -1.998467 0.097370 5 6 0 1.211030 -0.013404 0.356919 6 6 0 -0.057748 0.776078 0.663550 7 1 0 0.169297 1.832209 0.517240 8 1 0 -0.298207 0.653317 1.720905 9 6 0 -1.301812 0.432778 -0.148416 10 1 0 -1.021188 0.074423 -1.141823 11 6 0 -2.245940 1.610927 -0.273786 12 1 0 -1.781181 2.397256 -0.867107 13 1 0 -2.485465 2.010260 0.711547 14 1 0 -3.168376 1.309652 -0.763097 15 6 0 2.333705 0.392009 1.292883 16 1 0 2.098391 0.066362 2.304825 17 1 0 2.464220 1.472997 1.297157 18 1 0 3.266269 -0.075060 0.985428 19 8 0 1.566376 0.457067 -1.005370 20 8 0 2.636721 -0.096555 -1.481846 21 8 0 -1.915548 -0.644448 0.561439 22 8 0 -2.966593 -1.171577 -0.245566 23 1 0 -2.610757 -2.033156 -0.476863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086977 0.000000 3 H 1.761490 1.088018 0.000000 4 H 1.768497 1.086974 1.772527 0.000000 5 C 2.161672 1.515593 2.139627 2.144775 0.000000 6 C 2.834251 2.562515 2.807173 3.489051 1.525485 7 H 3.766269 3.464585 3.807955 4.258068 2.125370 8 H 3.333473 2.907984 2.733219 3.854963 2.140741 9 C 2.773953 3.075062 3.344874 4.092129 2.601695 10 H 2.406124 2.976972 3.530589 3.852680 2.690119 11 C 4.269883 4.567944 4.792872 5.570371 3.871290 12 H 4.713126 4.962350 5.362954 5.865451 4.032722 13 H 4.869448 4.996328 5.027165 6.032640 4.229073 14 H 4.679576 5.175085 5.380276 6.180283 4.710001 15 C 3.457773 2.510691 2.807439 2.695982 1.516835 16 H 3.778336 2.759118 2.615578 3.024938 2.141987 17 H 4.293913 3.459222 3.792669 3.704652 2.159611 18 H 3.713903 2.744358 3.171385 2.478127 2.150077 19 O 2.649038 2.434693 3.379689 2.723465 1.484401 20 O 3.068605 2.797450 3.825504 2.557675 2.328211 21 O 2.703890 3.082347 2.943835 4.150736 3.196175 22 O 3.342111 4.050585 3.999280 5.027521 4.376858 23 H 2.928329 3.761383 3.720284 4.627246 4.402346 6 7 8 9 10 6 C 0.000000 7 H 1.090124 0.000000 8 H 1.091279 1.748473 0.000000 9 C 1.524742 2.136742 2.133125 0.000000 10 H 2.163309 2.694356 3.008826 1.092714 0.000000 11 C 2.522649 2.551090 2.947791 1.514969 2.148104 12 H 2.818040 2.457653 3.455191 2.146040 2.459392 13 H 2.723843 2.667812 2.764814 2.151516 3.053940 14 H 3.463528 3.612809 3.852131 2.151929 2.505920 15 C 2.502523 2.713017 2.679263 3.911009 4.157399 16 H 2.801145 3.167819 2.535579 4.208804 4.648787 17 H 2.692114 2.450301 2.912464 4.165902 4.478024 18 H 3.446321 3.667166 3.711732 4.734012 4.788510 19 O 2.350498 2.482173 3.308740 2.993571 2.619261 20 O 3.553080 3.715462 4.408371 4.191691 3.677656 21 O 2.340885 3.237648 2.375784 1.428629 2.053718 22 O 3.616798 4.408901 3.783851 2.314063 2.477982 23 H 3.963608 4.863948 4.170756 2.811057 2.722276 11 12 13 14 15 11 C 0.000000 12 H 1.089195 0.000000 13 H 1.089825 1.771421 0.000000 14 H 1.086775 1.765789 1.769688 0.000000 15 C 4.991329 5.061508 5.116746 5.944916 0.000000 16 H 5.282814 5.526780 5.227715 6.220671 1.088781 17 H 4.967141 4.854042 5.013080 5.999789 1.088846 18 H 5.900222 5.917852 6.124215 6.810243 1.087362 19 O 4.049736 3.871639 4.666651 4.816998 2.423839 20 O 5.311807 5.110270 5.957049 6.016076 2.833661 21 O 2.427649 3.363148 2.719341 2.672542 4.434570 22 O 2.874451 3.811573 3.357326 2.542646 5.736270 23 H 3.667925 4.524272 4.216305 3.401063 5.784560 16 17 18 19 20 16 H 0.000000 17 H 1.768572 0.000000 18 H 1.767696 1.771140 0.000000 19 O 3.375363 2.672052 2.671342 0.000000 20 O 3.828213 3.196265 2.546416 1.295826 0.000000 21 O 4.433548 4.920084 5.230220 3.973918 5.019796 22 O 5.804399 6.234380 6.447191 4.876228 5.837910 23 H 5.858484 6.418383 6.364893 4.891725 5.682996 21 22 23 21 O 0.000000 22 O 1.426119 0.000000 23 H 1.868126 0.960436 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 -0.300828 1.785190 -0.559044 2 6 0 -1.015481 1.546571 0.224442 3 1 0 -0.636561 1.946649 1.162601 4 1 0 -1.964767 2.021960 -0.008744 5 6 0 -1.207036 0.048877 0.355740 6 6 0 0.059360 -0.731999 0.692754 7 1 0 -0.177294 -1.792906 0.610035 8 1 0 0.313270 -0.550683 1.738481 9 6 0 1.296224 -0.446036 -0.151776 10 1 0 1.006508 -0.143047 -1.160878 11 6 0 2.229966 -1.637090 -0.219954 12 1 0 1.752329 -2.452382 -0.761717 13 1 0 2.478184 -1.981117 0.783914 14 1 0 3.148751 -1.371932 -0.736293 15 6 0 -2.321515 -0.292964 1.326240 16 1 0 -2.071772 0.088331 2.315021 17 1 0 -2.460044 -1.370823 1.394173 18 1 0 -3.254147 0.163257 1.003106 19 8 0 -1.582041 -0.496140 -0.973084 20 8 0 -2.653802 0.037904 -1.468352 21 8 0 1.926379 0.665143 0.487885 22 8 0 2.971676 1.136482 -0.360060 23 1 0 2.619567 1.986226 -0.636449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1386945 0.7400583 0.7057341 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 599.5793748434 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 = 599.5638955527 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.51D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999474 0.032236 -0.002491 0.002670 Ang= 3.72 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) = -537.185503677 A.U. after 18 cycles NFock= 18 Conv=0.17D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000597118 -0.000326399 -0.000754556 2 6 -0.000370752 0.000051872 0.000581622 3 1 -0.000154437 -0.000203666 0.000505202 4 1 0.000335461 -0.000469236 -0.000295000 5 6 0.000099019 0.000469196 -0.000719166 6 6 -0.000144664 -0.000256672 -0.000197876 7 1 0.000098764 0.000546346 0.000015018 8 1 0.000142877 -0.000157686 0.000483809 9 6 0.000072594 -0.000331407 -0.000152584 10 1 0.000109048 -0.000229968 -0.000769125 11 6 -0.000141574 0.000286683 -0.000246795 12 1 0.000151207 0.000536353 -0.000322628 13 1 -0.000243558 0.000310752 0.000545920 14 1 -0.000570127 -0.000182458 -0.000235203 15 6 0.000270119 0.000010524 0.000479625 16 1 -0.000004539 -0.000138069 0.000557633 17 1 0.000165855 0.000600336 0.000095417 18 1 0.000539687 -0.000112636 -0.000111870 19 8 -0.001423570 0.000645118 0.000331346 20 8 0.000729806 -0.000650202 -0.000183548 21 8 -0.000067246 -0.001199362 -0.000268481 22 8 0.000050000 0.002331773 0.001171064 23 1 0.000953150 -0.001531192 -0.000509824 ------------------------------------------------------------------- Cartesian Forces: Max 0.002331773 RMS 0.000573313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001848996 RMS 0.000496315 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= -2.15D-04 DEPred=-3.15D-04 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 7.9712D-01 4.8164D-01 Trust test= 6.83D-01 RLast= 1.61D-01 DXMaxT set to 4.82D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00307 0.00334 0.00385 0.00416 Eigenvalues --- 0.00426 0.00496 0.01123 0.03136 0.03731 Eigenvalues --- 0.04228 0.04739 0.04942 0.05607 0.05618 Eigenvalues --- 0.05662 0.05725 0.05757 0.05786 0.06232 Eigenvalues --- 0.06991 0.07511 0.09015 0.12762 0.14921 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16065 0.16226 Eigenvalues --- 0.16917 0.17105 0.19627 0.21921 0.24631 Eigenvalues --- 0.25225 0.28765 0.29030 0.29617 0.29724 Eigenvalues --- 0.30556 0.33022 0.33960 0.33963 0.34054 Eigenvalues --- 0.34067 0.34118 0.34168 0.34227 0.34319 Eigenvalues --- 0.34394 0.34412 0.34450 0.36235 0.37158 Eigenvalues --- 0.39723 0.53737 0.59465 RFO step: Lambda=-1.41086557D-04 EMin= 2.80148797D-03 Quartic linear search produced a step of -0.23027. Iteration 1 RMS(Cart)= 0.03956192 RMS(Int)= 0.00081874 Iteration 2 RMS(Cart)= 0.00092885 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05409 0.00101 0.00051 0.00118 0.00169 2.05578 R2 2.05606 0.00057 0.00048 0.00026 0.00074 2.05680 R3 2.05408 0.00056 0.00043 0.00035 0.00078 2.05487 R4 2.86405 0.00103 -0.00059 0.00385 0.00326 2.86731 R5 2.88275 -0.00038 -0.00140 0.00190 0.00050 2.88325 R6 2.86640 0.00144 -0.00010 0.00391 0.00381 2.87022 R7 2.80511 -0.00030 0.00148 -0.00374 -0.00226 2.80285 R8 2.06004 0.00055 0.00041 0.00037 0.00079 2.06082 R9 2.06222 0.00045 0.00036 0.00027 0.00064 2.06285 R10 2.88135 0.00017 -0.00065 0.00178 0.00113 2.88247 R11 2.06493 0.00080 0.00004 0.00171 0.00175 2.06668 R12 2.86288 0.00126 0.00007 0.00307 0.00314 2.86602 R13 2.69972 0.00010 0.00091 -0.00167 -0.00076 2.69896 R14 2.05828 0.00063 0.00043 0.00051 0.00094 2.05922 R15 2.05947 0.00066 0.00040 0.00066 0.00105 2.06052 R16 2.05371 0.00064 0.00035 0.00070 0.00105 2.05476 R17 2.05750 0.00056 0.00046 0.00031 0.00076 2.05826 R18 2.05762 0.00062 0.00036 0.00063 0.00099 2.05861 R19 2.05482 0.00054 0.00036 0.00046 0.00082 2.05564 R20 2.44876 0.00095 0.00245 -0.00385 -0.00140 2.44736 R21 2.69498 -0.00141 0.00336 -0.00975 -0.00639 2.68859 R22 1.81496 0.00185 0.00088 0.00086 0.00174 1.81670 A1 1.88790 0.00000 0.00014 -0.00032 -0.00019 1.88772 A2 1.90027 -0.00024 0.00058 -0.00278 -0.00220 1.89807 A3 1.94172 -0.00001 -0.00060 0.00091 0.00032 1.94203 A4 1.90531 -0.00010 0.00014 -0.00026 -0.00012 1.90520 A5 1.90995 -0.00001 -0.00017 0.00053 0.00036 1.91031 A6 1.91813 0.00035 -0.00008 0.00185 0.00177 1.91990 A7 2.00431 -0.00078 -0.00092 -0.00367 -0.00459 1.99972 A8 1.95088 0.00026 0.00126 -0.00056 0.00070 1.95157 A9 1.89358 0.00012 -0.00054 0.00114 0.00060 1.89418 A10 1.93183 0.00044 0.00110 -0.00002 0.00108 1.93291 A11 1.79215 -0.00006 -0.00113 0.00074 -0.00039 1.79176 A12 1.88010 0.00004 0.00000 0.00300 0.00300 1.88310 A13 1.87673 0.00078 0.00163 0.00175 0.00338 1.88012 A14 1.89632 0.00001 -0.00091 -0.00185 -0.00276 1.89356 A15 2.04323 -0.00159 -0.00223 -0.00136 -0.00359 2.03964 A16 1.85972 -0.00024 0.00080 -0.00070 0.00010 1.85982 A17 1.89293 0.00040 0.00052 0.00220 0.00272 1.89566 A18 1.88689 0.00072 0.00044 -0.00001 0.00043 1.88732 A19 1.92669 0.00008 0.00081 -0.00121 -0.00040 1.92629 A20 1.95784 0.00066 0.00003 0.00305 0.00308 1.96092 A21 1.82935 -0.00104 -0.00258 0.00033 -0.00225 1.82711 A22 1.91755 -0.00034 0.00140 -0.00265 -0.00125 1.91631 A23 1.89101 0.00000 -0.00019 -0.00185 -0.00204 1.88896 A24 1.93883 0.00062 0.00034 0.00234 0.00269 1.94152 A25 1.91834 0.00020 -0.00002 0.00113 0.00111 1.91945 A26 1.92528 0.00015 0.00041 -0.00018 0.00023 1.92551 A27 1.92904 -0.00006 -0.00077 0.00115 0.00038 1.92942 A28 1.89838 -0.00013 0.00018 -0.00075 -0.00056 1.89782 A29 1.89341 -0.00006 0.00020 -0.00064 -0.00044 1.89297 A30 1.89875 -0.00009 0.00000 -0.00077 -0.00077 1.89798 A31 1.91091 0.00014 0.00013 0.00047 0.00060 1.91152 A32 1.93530 0.00012 0.00005 0.00043 0.00047 1.93577 A33 1.92356 0.00011 -0.00051 0.00157 0.00106 1.92462 A34 1.89567 -0.00013 0.00017 -0.00090 -0.00074 1.89494 A35 1.89619 -0.00011 0.00017 -0.00072 -0.00055 1.89564 A36 1.90155 -0.00015 0.00001 -0.00091 -0.00090 1.90064 A37 1.98207 -0.00065 -0.00368 0.00559 0.00192 1.98398 A38 1.89036 -0.00067 -0.00447 0.00714 0.00267 1.89303 A39 1.76685 -0.00039 -0.00558 0.00963 0.00405 1.77090 D1 1.04233 -0.00022 -0.00648 0.00630 -0.00018 1.04215 D2 -3.02145 -0.00004 -0.00461 0.00265 -0.00196 -3.02341 D3 -0.95083 0.00023 -0.00420 0.00674 0.00254 -0.94829 D4 -1.04283 -0.00020 -0.00617 0.00579 -0.00038 -1.04321 D5 1.17657 -0.00003 -0.00430 0.00214 -0.00216 1.17441 D6 -3.03600 0.00024 -0.00389 0.00623 0.00234 -3.03366 D7 -3.13488 -0.00030 -0.00619 0.00464 -0.00155 -3.13643 D8 -0.91547 -0.00012 -0.00432 0.00099 -0.00333 -0.91880 D9 1.15514 0.00015 -0.00391 0.00508 0.00117 1.15631 D10 -2.99482 0.00010 -0.00258 -0.00735 -0.00993 -3.00475 D11 1.28196 -0.00003 -0.00390 -0.00651 -0.01040 1.27155 D12 -0.86039 0.00015 -0.00213 -0.00398 -0.00611 -0.86650 D13 1.05929 0.00001 -0.00452 -0.00349 -0.00801 1.05128 D14 -0.94712 -0.00012 -0.00584 -0.00265 -0.00849 -0.95560 D15 -3.08946 0.00006 -0.00408 -0.00012 -0.00420 -3.09366 D16 -0.94327 -0.00018 -0.00440 -0.00732 -0.01171 -0.95499 D17 -2.94968 -0.00032 -0.00572 -0.00648 -0.01219 -2.96187 D18 1.19116 -0.00013 -0.00395 -0.00395 -0.00790 1.18326 D19 -1.07022 0.00029 0.00038 0.00617 0.00655 -1.06368 D20 3.12154 0.00028 0.00006 0.00672 0.00678 3.12832 D21 1.01455 0.00031 0.00035 0.00654 0.00690 1.02145 D22 1.18775 -0.00020 0.00109 0.00073 0.00181 1.18956 D23 -0.90367 -0.00020 0.00077 0.00128 0.00204 -0.90163 D24 -3.01067 -0.00017 0.00106 0.00110 0.00216 -3.00850 D25 3.13435 -0.00003 0.00030 0.00319 0.00349 3.13784 D26 1.04294 -0.00004 -0.00002 0.00374 0.00372 1.04665 D27 -1.06406 -0.00001 0.00028 0.00357 0.00384 -1.06022 D28 -1.00958 -0.00032 0.00038 0.02051 0.02088 -0.98869 D29 -3.13812 0.00056 0.00229 0.02382 0.02611 -3.11201 D30 1.10523 0.00008 0.00158 0.02224 0.02383 1.12906 D31 -0.51934 -0.00025 -0.00872 -0.03578 -0.04450 -0.56384 D32 -2.66420 -0.00033 -0.01114 -0.03364 -0.04478 -2.70897 D33 1.51338 -0.00078 -0.00996 -0.03835 -0.04831 1.46507 D34 1.60669 -0.00002 -0.00771 -0.03264 -0.04036 1.56633 D35 -0.53817 -0.00010 -0.01013 -0.03050 -0.04063 -0.57880 D36 -2.64378 -0.00055 -0.00895 -0.03521 -0.04416 -2.68794 D37 -2.66653 0.00029 -0.00627 -0.03233 -0.03860 -2.70512 D38 1.47180 0.00021 -0.00869 -0.03018 -0.03887 1.43292 D39 -0.63381 -0.00024 -0.00751 -0.03489 -0.04240 -0.67621 D40 1.15815 0.00029 0.00233 -0.00191 0.00041 1.15856 D41 -0.93507 0.00024 0.00185 -0.00160 0.00025 -0.93481 D42 -3.03561 0.00030 0.00208 -0.00126 0.00082 -3.03479 D43 -0.99186 -0.00003 0.00024 -0.00057 -0.00033 -0.99219 D44 -3.08508 -0.00008 -0.00023 -0.00025 -0.00048 -3.08556 D45 1.09757 -0.00002 -0.00001 0.00009 0.00008 1.09765 D46 -3.08400 -0.00020 -0.00066 0.00198 0.00132 -3.08268 D47 1.10597 -0.00025 -0.00114 0.00230 0.00117 1.10714 D48 -0.99457 -0.00019 -0.00091 0.00264 0.00173 -0.99284 D49 -2.97805 0.00027 -0.00364 0.00639 0.00274 -2.97531 D50 -0.92089 -0.00018 -0.00412 0.00429 0.00017 -0.92072 D51 1.18698 -0.00022 -0.00229 0.00125 -0.00104 1.18593 D52 1.94041 -0.00038 0.00920 -0.07271 -0.06351 1.87690 Item Value Threshold Converged? Maximum Force 0.001849 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.189408 0.001800 NO RMS Displacement 0.039603 0.001200 NO Predicted change in Energy=-9.184907D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.281026 -1.811274 -0.408850 2 6 0 1.009846 -1.517620 0.343514 3 1 0 0.644470 -1.844180 1.315367 4 1 0 1.952362 -2.016358 0.130590 5 6 0 1.210224 -0.013664 0.358295 6 6 0 -0.051100 0.791644 0.655702 7 1 0 0.183641 1.845346 0.501155 8 1 0 -0.292463 0.678670 1.714289 9 6 0 -1.296373 0.446330 -0.154677 10 1 0 -1.017304 0.115592 -1.159058 11 6 0 -2.264991 1.609652 -0.247589 12 1 0 -1.820789 2.418574 -0.827039 13 1 0 -2.505036 1.983052 0.748345 14 1 0 -3.185942 1.301338 -0.736546 15 6 0 2.341277 0.396011 1.285548 16 1 0 2.107647 0.086634 2.303402 17 1 0 2.481008 1.476328 1.274710 18 1 0 3.269772 -0.082416 0.981733 19 8 0 1.562350 0.428406 -1.013010 20 8 0 2.607477 -0.163151 -1.497791 21 8 0 -1.881041 -0.660077 0.533697 22 8 0 -2.925698 -1.191461 -0.272847 23 1 0 -2.532506 -2.014287 -0.577094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087870 0.000000 3 H 1.762413 1.088412 0.000000 4 H 1.768168 1.087389 1.773112 0.000000 5 C 2.164098 1.517317 2.141694 2.147883 0.000000 6 C 2.831742 2.560423 2.804736 3.489195 1.525750 7 H 3.769412 3.466555 3.806298 4.263619 2.128427 8 H 3.322112 2.898055 2.720616 3.848443 2.139185 9 C 2.765786 3.069844 3.342804 4.086624 2.599571 10 H 2.441575 3.005734 3.567209 3.876509 2.698323 11 C 4.267429 4.566595 4.778781 5.574678 3.883217 12 H 4.741742 4.987615 5.370146 5.901046 4.062984 13 H 4.847490 4.977247 4.988848 6.020407 4.235820 14 H 4.670718 5.168915 5.364390 6.177475 4.717434 15 C 3.462330 2.514383 2.810427 2.702722 1.518853 16 H 3.780861 2.760427 2.616322 3.027837 2.144497 17 H 4.299142 3.463404 3.794772 3.713129 2.162125 18 H 3.722267 2.752163 3.179204 2.490008 2.152938 19 O 2.650088 2.435658 3.380604 2.727050 1.483204 20 O 3.051963 2.788802 3.820094 2.552484 2.328029 21 O 2.624536 3.021387 2.896776 4.086193 3.162995 22 O 3.268906 3.996847 3.961637 4.963738 4.346424 23 H 2.825860 3.693569 3.701827 4.540360 4.345742 6 7 8 9 10 6 C 0.000000 7 H 1.090539 0.000000 8 H 1.091616 1.749143 0.000000 9 C 1.525340 2.139581 2.134210 0.000000 10 H 2.164243 2.681534 3.016383 1.093640 0.000000 11 C 2.527130 2.571375 2.933694 1.516631 2.149352 12 H 2.824397 2.471929 3.438225 2.148680 2.461615 13 H 2.729439 2.703526 2.744073 2.153562 3.055968 14 H 3.467762 3.630694 3.842723 2.154084 2.507489 15 C 2.505335 2.715002 2.683338 3.912708 4.163508 16 H 2.805734 3.169062 2.541277 4.214129 4.664202 17 H 2.695094 2.452031 2.919182 4.168051 4.473590 18 H 3.449416 3.670344 3.715563 4.735049 4.795958 19 O 2.349417 2.490231 3.307736 2.984854 2.602652 20 O 3.552070 3.728918 4.408602 4.173185 3.651230 21 O 2.339030 3.246708 2.389481 1.428227 2.052590 22 O 3.613616 4.414665 3.792100 2.313228 2.477040 23 H 3.943401 4.841162 4.185719 2.785875 2.677855 11 12 13 14 15 11 C 0.000000 12 H 1.089694 0.000000 13 H 1.090382 1.771923 0.000000 14 H 1.087330 1.766365 1.770104 0.000000 15 C 5.004113 5.086903 5.127771 5.954715 0.000000 16 H 5.286502 5.538069 5.224121 6.224055 1.089185 17 H 4.985948 4.879614 5.039292 6.015820 1.089369 18 H 5.916750 5.953186 6.137511 6.822280 1.087796 19 O 4.077959 3.929501 4.697119 4.835774 2.427168 20 O 5.333553 5.169598 5.982400 6.023946 2.851404 21 O 2.430945 3.366500 2.724256 2.676459 4.416851 22 O 2.878091 3.815797 3.361149 2.548880 5.717490 23 H 3.648709 4.496584 4.211444 3.383161 5.747412 16 17 18 19 20 16 H 0.000000 17 H 1.768857 0.000000 18 H 1.768028 1.771346 0.000000 19 O 3.378275 2.678756 2.674926 0.000000 20 O 3.842042 3.223453 2.567721 1.295085 0.000000 21 O 4.427082 4.913328 5.202433 3.928618 4.951836 22 O 5.796994 6.224508 6.417773 4.828497 5.759683 23 H 5.851678 6.383486 6.310983 4.787966 5.540200 21 22 23 21 O 0.000000 22 O 1.422741 0.000000 23 H 1.868730 0.961358 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 -0.282352 1.810670 -0.402740 2 6 0 -1.005127 1.511743 0.353369 3 1 0 -0.631992 1.831560 1.324517 4 1 0 -1.949322 2.011888 0.151466 5 6 0 -1.205366 0.007708 0.359293 6 6 0 0.058305 -0.799567 0.640993 7 1 0 -0.177655 -1.852184 0.481005 8 1 0 0.308127 -0.693942 1.698375 9 6 0 1.297053 -0.448544 -0.176900 10 1 0 1.009954 -0.110847 -1.176692 11 6 0 2.264908 -1.611128 -0.285646 12 1 0 1.816092 -2.416029 -0.867136 13 1 0 2.512916 -1.991429 0.705715 14 1 0 3.181914 -1.299360 -0.779797 15 6 0 -2.328961 -0.408481 1.292692 16 1 0 -2.087199 -0.106174 2.310772 17 1 0 -2.468763 -1.488705 1.275459 18 1 0 -3.259862 0.071987 0.999648 19 8 0 -1.568445 -0.424838 -1.012192 20 8 0 -2.617424 0.170007 -1.484472 21 8 0 1.887197 0.653087 0.514454 22 8 0 2.925364 1.190137 -0.296706 23 1 0 2.529742 2.015033 -0.592068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1189657 0.7479441 0.7128168 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 600.3343719848 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 = 600.3188386573 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999395 -0.034579 0.001959 -0.003126 Ang= -3.99 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) = -537.185565686 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000125746 0.000054848 -0.000137400 2 6 0.000312387 -0.000092130 0.000207978 3 1 -0.000150170 -0.000053745 0.000133716 4 1 0.000296794 -0.000094456 -0.000088105 5 6 -0.000105884 -0.000480595 -0.000324506 6 6 -0.000374857 -0.000210062 -0.000054660 7 1 -0.000096929 0.000281950 -0.000240029 8 1 -0.000003468 -0.000036223 0.000309626 9 6 0.000230561 0.000012032 -0.000490238 10 1 0.000285272 0.000069693 -0.000342516 11 6 0.000250305 0.000040964 0.000222606 12 1 0.000100582 0.000225781 -0.000143577 13 1 -0.000129310 0.000153263 0.000246647 14 1 -0.000155966 -0.000230792 -0.000082164 15 6 -0.000096871 0.000041698 -0.000200828 16 1 -0.000047596 -0.000109605 0.000243565 17 1 0.000053348 0.000279787 -0.000009202 18 1 0.000250622 -0.000174288 -0.000170750 19 8 -0.001681132 0.001290045 0.000500144 20 8 0.001504349 -0.000919027 -0.000219077 21 8 -0.000176381 -0.000265803 0.000749193 22 8 -0.000798591 0.001199656 0.000214208 23 1 0.000658680 -0.000982990 -0.000324631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681132 RMS 0.000458547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001716088 RMS 0.000279103 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= -6.20D-05 DEPred=-9.18D-05 R= 6.75D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 8.1001D-01 4.5789D-01 Trust test= 6.75D-01 RLast= 1.53D-01 DXMaxT set to 4.82D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00280 0.00304 0.00380 0.00395 0.00416 Eigenvalues --- 0.00422 0.00486 0.01130 0.03244 0.03816 Eigenvalues --- 0.04204 0.04743 0.05125 0.05602 0.05607 Eigenvalues --- 0.05658 0.05722 0.05751 0.05769 0.06323 Eigenvalues --- 0.07235 0.07630 0.09014 0.12696 0.15344 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16022 0.16203 0.16271 Eigenvalues --- 0.16907 0.17208 0.19726 0.23285 0.24223 Eigenvalues --- 0.25916 0.28173 0.29150 0.29628 0.29721 Eigenvalues --- 0.30536 0.33399 0.33957 0.34010 0.34054 Eigenvalues --- 0.34072 0.34104 0.34168 0.34206 0.34307 Eigenvalues --- 0.34395 0.34410 0.34462 0.34783 0.36785 Eigenvalues --- 0.39566 0.52881 0.61337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.55150940D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79545 0.20455 Iteration 1 RMS(Cart)= 0.00975080 RMS(Int)= 0.00005098 Iteration 2 RMS(Cart)= 0.00006268 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05578 0.00016 -0.00035 0.00103 0.00068 2.05646 R2 2.05680 0.00019 -0.00015 0.00077 0.00061 2.05741 R3 2.05487 0.00032 -0.00016 0.00103 0.00087 2.05573 R4 2.86731 0.00014 -0.00067 0.00143 0.00076 2.86807 R5 2.88325 0.00032 -0.00010 0.00084 0.00073 2.88398 R6 2.87022 0.00005 -0.00078 0.00148 0.00070 2.87092 R7 2.80285 -0.00019 0.00046 -0.00075 -0.00028 2.80257 R8 2.06082 0.00029 -0.00016 0.00097 0.00081 2.06163 R9 2.06285 0.00030 -0.00013 0.00095 0.00082 2.06367 R10 2.88247 -0.00029 -0.00023 -0.00029 -0.00052 2.88195 R11 2.06668 0.00037 -0.00036 0.00138 0.00103 2.06771 R12 2.86602 0.00009 -0.00064 0.00137 0.00073 2.86675 R13 2.69896 0.00048 0.00016 0.00087 0.00103 2.69998 R14 2.05922 0.00029 -0.00019 0.00103 0.00084 2.06006 R15 2.06052 0.00030 -0.00022 0.00110 0.00088 2.06141 R16 2.05476 0.00024 -0.00021 0.00094 0.00073 2.05548 R17 2.05826 0.00027 -0.00016 0.00094 0.00078 2.05904 R18 2.05861 0.00029 -0.00020 0.00103 0.00083 2.05944 R19 2.05564 0.00034 -0.00017 0.00107 0.00090 2.05654 R20 2.44736 0.00172 0.00029 0.00206 0.00234 2.44970 R21 2.68859 0.00008 0.00131 -0.00113 0.00017 2.68876 R22 1.81670 0.00121 -0.00036 0.00246 0.00210 1.81880 A1 1.88772 0.00002 0.00004 -0.00015 -0.00012 1.88760 A2 1.89807 0.00008 0.00045 -0.00048 -0.00003 1.89805 A3 1.94203 -0.00016 -0.00007 -0.00083 -0.00090 1.94114 A4 1.90520 0.00005 0.00002 0.00055 0.00057 1.90577 A5 1.91031 0.00006 -0.00007 0.00045 0.00037 1.91068 A6 1.91990 -0.00005 -0.00036 0.00048 0.00011 1.92002 A7 1.99972 0.00031 0.00094 0.00082 0.00176 2.00147 A8 1.95157 -0.00019 -0.00014 -0.00028 -0.00043 1.95115 A9 1.89418 0.00010 -0.00012 0.00070 0.00058 1.89475 A10 1.93291 -0.00002 -0.00022 0.00047 0.00025 1.93316 A11 1.79176 -0.00011 0.00008 -0.00078 -0.00070 1.79105 A12 1.88310 -0.00011 -0.00061 -0.00108 -0.00169 1.88141 A13 1.88012 -0.00009 -0.00069 0.00019 -0.00050 1.87961 A14 1.89356 -0.00009 0.00056 -0.00010 0.00046 1.89402 A15 2.03964 0.00041 0.00073 -0.00022 0.00051 2.04015 A16 1.85982 0.00010 -0.00002 0.00049 0.00047 1.86029 A17 1.89566 -0.00030 -0.00056 -0.00158 -0.00214 1.89352 A18 1.88732 -0.00004 -0.00009 0.00129 0.00121 1.88853 A19 1.92629 -0.00003 0.00008 -0.00010 -0.00002 1.92627 A20 1.96092 -0.00016 -0.00063 -0.00042 -0.00105 1.95987 A21 1.82711 0.00013 0.00046 -0.00125 -0.00079 1.82632 A22 1.91631 0.00009 0.00025 0.00015 0.00040 1.91671 A23 1.88896 0.00018 0.00042 0.00210 0.00252 1.89148 A24 1.94152 -0.00020 -0.00055 -0.00044 -0.00099 1.94052 A25 1.91945 0.00006 -0.00023 0.00076 0.00054 1.91999 A26 1.92551 0.00016 -0.00005 0.00092 0.00087 1.92638 A27 1.92942 -0.00028 -0.00008 -0.00139 -0.00146 1.92796 A28 1.89782 -0.00006 0.00011 -0.00007 0.00004 1.89786 A29 1.89297 0.00009 0.00009 0.00014 0.00023 1.89320 A30 1.89798 0.00003 0.00016 -0.00037 -0.00022 1.89776 A31 1.91152 0.00001 -0.00012 0.00037 0.00025 1.91176 A32 1.93577 0.00004 -0.00010 0.00041 0.00031 1.93609 A33 1.92462 -0.00014 -0.00022 -0.00043 -0.00065 1.92397 A34 1.89494 0.00001 0.00015 0.00004 0.00019 1.89513 A35 1.89564 0.00004 0.00011 -0.00009 0.00002 1.89566 A36 1.90064 0.00003 0.00018 -0.00030 -0.00012 1.90052 A37 1.98398 -0.00108 -0.00039 -0.00290 -0.00329 1.98069 A38 1.89303 -0.00045 -0.00055 -0.00109 -0.00164 1.89139 A39 1.77090 -0.00032 -0.00083 -0.00098 -0.00181 1.76909 D1 1.04215 0.00003 0.00004 0.00138 0.00141 1.04357 D2 -3.02341 0.00010 0.00040 0.00248 0.00288 -3.02053 D3 -0.94829 -0.00008 -0.00052 0.00143 0.00091 -0.94739 D4 -1.04321 0.00007 0.00008 0.00180 0.00188 -1.04133 D5 1.17441 0.00013 0.00044 0.00290 0.00335 1.17776 D6 -3.03366 -0.00005 -0.00048 0.00185 0.00137 -3.03228 D7 -3.13643 -0.00001 0.00032 0.00055 0.00087 -3.13556 D8 -0.91880 0.00006 0.00068 0.00165 0.00234 -0.91647 D9 1.15631 -0.00012 -0.00024 0.00060 0.00036 1.15667 D10 -3.00475 0.00001 0.00203 0.00208 0.00411 -3.00064 D11 1.27155 -0.00002 0.00213 0.00146 0.00359 1.27514 D12 -0.86650 -0.00018 0.00125 -0.00002 0.00124 -0.86527 D13 1.05128 0.00003 0.00164 0.00138 0.00302 1.05430 D14 -0.95560 0.00001 0.00174 0.00076 0.00250 -0.95311 D15 -3.09366 -0.00015 0.00086 -0.00072 0.00014 -3.09352 D16 -0.95499 0.00022 0.00240 0.00283 0.00522 -0.94977 D17 -2.96187 0.00019 0.00249 0.00221 0.00470 -2.95717 D18 1.18326 0.00003 0.00162 0.00073 0.00235 1.18560 D19 -1.06368 -0.00007 -0.00134 0.00265 0.00131 -1.06237 D20 3.12832 -0.00012 -0.00139 0.00210 0.00071 3.12903 D21 1.02145 -0.00009 -0.00141 0.00250 0.00108 1.02253 D22 1.18956 0.00018 -0.00037 0.00391 0.00354 1.19310 D23 -0.90163 0.00013 -0.00042 0.00336 0.00295 -0.89869 D24 -3.00850 0.00016 -0.00044 0.00376 0.00332 -3.00519 D25 3.13784 -0.00002 -0.00071 0.00264 0.00193 3.13977 D26 1.04665 -0.00006 -0.00076 0.00210 0.00134 1.04799 D27 -1.06022 -0.00004 -0.00079 0.00249 0.00171 -1.05851 D28 -0.98869 0.00009 -0.00427 -0.01336 -0.01763 -1.00632 D29 -3.11201 -0.00026 -0.00534 -0.01422 -0.01956 -3.13157 D30 1.12906 -0.00014 -0.00487 -0.01393 -0.01880 1.11026 D31 -0.56384 0.00004 0.00910 0.00069 0.00979 -0.55404 D32 -2.70897 0.00006 0.00916 0.00087 0.01003 -2.69895 D33 1.46507 0.00031 0.00988 0.00242 0.01230 1.47738 D34 1.56633 -0.00004 0.00825 -0.00049 0.00776 1.57410 D35 -0.57880 -0.00001 0.00831 -0.00032 0.00800 -0.57081 D36 -2.68794 0.00024 0.00903 0.00124 0.01027 -2.67767 D37 -2.70512 -0.00010 0.00789 -0.00006 0.00783 -2.69729 D38 1.43292 -0.00007 0.00795 0.00011 0.00806 1.44099 D39 -0.67621 0.00017 0.00867 0.00167 0.01034 -0.66587 D40 1.15856 0.00003 -0.00008 0.00207 0.00198 1.16054 D41 -0.93481 -0.00004 -0.00005 0.00108 0.00103 -0.93378 D42 -3.03479 0.00001 -0.00017 0.00185 0.00168 -3.03310 D43 -0.99219 0.00012 0.00007 0.00238 0.00245 -0.98974 D44 -3.08556 0.00005 0.00010 0.00140 0.00150 -3.08406 D45 1.09765 0.00009 -0.00002 0.00217 0.00215 1.09980 D46 -3.08268 -0.00004 -0.00027 -0.00006 -0.00033 -3.08301 D47 1.10714 -0.00011 -0.00024 -0.00105 -0.00128 1.10585 D48 -0.99284 -0.00007 -0.00035 -0.00028 -0.00063 -0.99347 D49 -2.97531 -0.00017 -0.00056 -0.00443 -0.00499 -2.98030 D50 -0.92072 -0.00005 -0.00003 -0.00419 -0.00423 -0.92495 D51 1.18593 0.00005 0.00021 -0.00292 -0.00270 1.18323 D52 1.87690 -0.00007 0.01299 -0.03070 -0.01771 1.85919 Item Value Threshold Converged? Maximum Force 0.001716 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.041607 0.001800 NO RMS Displacement 0.009758 0.001200 NO Predicted change in Energy=-1.946566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.287323 -1.813437 -0.416226 2 6 0 1.014276 -1.520201 0.338625 3 1 0 0.647872 -1.851076 1.308993 4 1 0 1.959062 -2.015444 0.125254 5 6 0 1.209559 -0.015220 0.357834 6 6 0 -0.053500 0.787387 0.657166 7 1 0 0.178895 1.841821 0.501055 8 1 0 -0.293252 0.674534 1.716579 9 6 0 -1.298679 0.441507 -0.152597 10 1 0 -1.019273 0.103239 -1.154966 11 6 0 -2.262061 1.608995 -0.253653 12 1 0 -1.814580 2.412193 -0.839343 13 1 0 -2.501327 1.991005 0.739711 14 1 0 -3.184305 1.299971 -0.740574 15 6 0 2.340722 0.394944 1.285349 16 1 0 2.110032 0.080216 2.302675 17 1 0 2.476917 1.476186 1.278766 18 1 0 3.270630 -0.079222 0.977490 19 8 0 1.561178 0.432713 -1.011534 20 8 0 2.622197 -0.141134 -1.486294 21 8 0 -1.889547 -0.656566 0.544896 22 8 0 -2.939431 -1.184554 -0.257238 23 1 0 -2.544851 -2.004771 -0.570123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088232 0.000000 3 H 1.762894 1.088736 0.000000 4 H 1.768819 1.087848 1.774113 0.000000 5 C 2.164088 1.517719 2.142560 2.148661 0.000000 6 C 2.834188 2.562533 2.806829 3.491303 1.526138 7 H 3.770156 3.468060 3.809225 4.264823 2.128704 8 H 3.328052 2.902628 2.725902 3.852430 2.140184 9 C 2.769418 3.072354 3.343836 4.089827 2.600077 10 H 2.434456 3.000282 3.559468 3.872759 2.696348 11 C 4.270694 4.569140 4.783478 5.576559 3.881254 12 H 4.738457 4.985354 5.371637 5.897016 4.058446 13 H 4.856597 4.984867 5.000311 6.026961 4.235734 14 H 4.674475 5.171666 5.367998 6.180281 4.716172 15 C 3.462478 2.514661 2.812633 2.702120 1.519225 16 H 3.781615 2.760345 2.618244 3.025846 2.145312 17 H 4.299877 3.464321 3.796971 3.713522 2.163008 18 H 3.721568 2.752399 3.182487 2.489070 2.153156 19 O 2.649960 2.436370 3.381518 2.728383 1.483054 20 O 3.064846 2.795991 3.825636 2.559272 2.326416 21 O 2.645915 3.036544 2.906749 4.102979 3.170296 22 O 3.291309 4.012420 3.970652 4.983164 4.354283 23 H 2.842798 3.705134 3.707854 4.557291 4.349140 6 7 8 9 10 6 C 0.000000 7 H 1.090967 0.000000 8 H 1.092050 1.750138 0.000000 9 C 1.525065 2.138076 2.135183 0.000000 10 H 2.164394 2.683408 3.016497 1.094183 0.000000 11 C 2.526336 2.565553 2.937898 1.517018 2.150392 12 H 2.825056 2.468995 3.444799 2.149740 2.462397 13 H 2.728986 2.694959 2.750084 2.154882 3.057768 14 H 3.466751 3.625791 3.845382 2.153663 2.508237 15 C 2.506177 2.716996 2.683644 3.913451 4.162907 16 H 2.808675 3.174646 2.544109 4.216420 4.663513 17 H 2.695151 2.453452 2.916875 4.168271 4.475643 18 H 3.450139 3.670997 3.716941 4.735699 4.794156 19 O 2.348945 2.486809 3.307566 2.986074 2.605351 20 O 3.551891 3.721745 4.407216 4.182283 3.664670 21 O 2.338520 3.243812 2.385965 1.428770 2.055288 22 O 3.612934 4.411113 3.788724 2.312378 2.480188 23 H 3.938175 4.833476 4.180596 2.776967 2.667046 11 12 13 14 15 11 C 0.000000 12 H 1.090137 0.000000 13 H 1.090849 1.772691 0.000000 14 H 1.087714 1.767184 1.770658 0.000000 15 C 5.002805 5.084304 5.127433 5.953937 0.000000 16 H 5.290290 5.541929 5.230544 6.227292 1.089598 17 H 4.982355 4.876417 5.033739 6.013171 1.089806 18 H 5.914090 5.947049 6.136600 6.820565 1.088273 19 O 4.071263 3.917108 4.690318 4.831684 2.425858 20 O 5.332760 5.159750 5.979265 6.028960 2.837007 21 O 2.430887 3.367346 2.724309 2.675233 4.421438 22 O 2.874501 3.813230 3.357085 2.542920 5.723147 23 H 3.638602 4.485014 4.205209 3.370353 5.750672 16 17 18 19 20 16 H 0.000000 17 H 1.769669 0.000000 18 H 1.768763 1.772016 0.000000 19 O 3.377792 2.678225 2.672175 0.000000 20 O 3.829830 3.206616 2.548437 1.296325 0.000000 21 O 4.430492 4.914591 5.210364 3.939100 4.974660 22 O 5.800851 6.227012 6.427377 4.841487 5.790597 23 H 5.853894 6.383855 6.318439 4.795378 5.568744 21 22 23 21 O 0.000000 22 O 1.422831 0.000000 23 H 1.868248 0.962469 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 -0.286797 1.805443 -0.455202 2 6 0 -1.007025 1.526196 0.311311 3 1 0 -0.630770 1.872422 1.272511 4 1 0 -1.952920 2.019667 0.098751 5 6 0 -1.204807 0.022125 0.357392 6 6 0 0.059618 -0.777860 0.657974 7 1 0 -0.176144 -1.834286 0.521631 8 1 0 0.309688 -0.647900 1.713033 9 6 0 1.297617 -0.447896 -0.169253 10 1 0 1.009247 -0.125774 -1.174398 11 6 0 2.257899 -1.618775 -0.260066 12 1 0 1.803404 -2.430714 -0.828035 13 1 0 2.505966 -1.984705 0.737185 14 1 0 3.175998 -1.319675 -0.760821 15 6 0 -2.327783 -0.370379 1.302331 16 1 0 -2.086816 -0.039254 2.312042 17 1 0 -2.465969 -1.451315 1.315019 18 1 0 -3.259742 0.100419 0.995509 19 8 0 -1.570301 -0.447796 -1.000930 20 8 0 -2.634782 0.120154 -1.475030 21 8 0 1.897088 0.660453 0.504230 22 8 0 2.940199 1.173005 -0.316536 23 1 0 2.544114 1.988681 -0.639236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1288493 0.7452740 0.7101398 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 600.0657933305 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 = 600.0502691280 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.012113 -0.000698 0.000702 Ang= 1.39 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) = -537.185584103 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005527 0.000012236 -0.000031054 2 6 0.000020666 0.000079113 0.000054677 3 1 -0.000022442 0.000026223 -0.000036357 4 1 0.000034803 0.000043137 -0.000026245 5 6 0.000154733 0.000098298 -0.000025979 6 6 -0.000011577 -0.000011172 0.000061317 7 1 0.000046546 -0.000012742 -0.000024250 8 1 -0.000015524 -0.000018758 -0.000031350 9 6 0.000118121 0.000255344 0.000103263 10 1 0.000028881 0.000004492 -0.000001010 11 6 0.000037588 0.000022942 -0.000004332 12 1 0.000008151 -0.000018979 0.000008120 13 1 0.000024247 -0.000022242 -0.000012911 14 1 0.000020301 -0.000038850 0.000021154 15 6 -0.000048491 -0.000039870 0.000116238 16 1 -0.000017247 -0.000007825 0.000000464 17 1 -0.000025974 -0.000007195 -0.000014418 18 1 -0.000069471 0.000001797 -0.000032677 19 8 -0.000622579 0.000271903 0.000215401 20 8 0.000540423 -0.000392135 -0.000278707 21 8 -0.000038727 0.000010571 -0.000023766 22 8 -0.000089751 -0.000080423 0.000042956 23 1 -0.000078202 -0.000175864 -0.000080536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622579 RMS 0.000135923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718249 RMS 0.000099304 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= -1.84D-05 DEPred=-1.95D-05 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 8.1001D-01 1.4972D-01 Trust test= 9.46D-01 RLast= 4.99D-02 DXMaxT set to 4.82D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00280 0.00319 0.00375 0.00394 0.00416 Eigenvalues --- 0.00479 0.00564 0.01117 0.03227 0.03825 Eigenvalues --- 0.04202 0.04736 0.05086 0.05586 0.05606 Eigenvalues --- 0.05655 0.05716 0.05748 0.05752 0.06325 Eigenvalues --- 0.07399 0.07851 0.09040 0.12694 0.15276 Eigenvalues --- 0.15966 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16068 0.16134 0.16333 Eigenvalues --- 0.17091 0.17145 0.19738 0.23253 0.24141 Eigenvalues --- 0.25460 0.29037 0.29493 0.29693 0.29983 Eigenvalues --- 0.30985 0.32975 0.33869 0.33974 0.34054 Eigenvalues --- 0.34067 0.34123 0.34169 0.34205 0.34324 Eigenvalues --- 0.34395 0.34408 0.34569 0.35436 0.37629 Eigenvalues --- 0.40114 0.50489 0.58268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.08863122D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84157 0.11791 0.04052 Iteration 1 RMS(Cart)= 0.00346980 RMS(Int)= 0.00001788 Iteration 2 RMS(Cart)= 0.00001875 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05646 0.00001 -0.00018 0.00035 0.00018 2.05664 R2 2.05741 -0.00003 -0.00013 0.00017 0.00005 2.05746 R3 2.05573 0.00002 -0.00017 0.00038 0.00021 2.05595 R4 2.86807 -0.00016 -0.00025 -0.00008 -0.00034 2.86774 R5 2.88398 -0.00008 -0.00014 -0.00002 -0.00015 2.88383 R6 2.87092 -0.00009 -0.00027 0.00013 -0.00013 2.87079 R7 2.80257 0.00000 0.00014 -0.00022 -0.00008 2.80248 R8 2.06163 0.00000 -0.00016 0.00032 0.00016 2.06179 R9 2.06367 -0.00003 -0.00016 0.00026 0.00010 2.06377 R10 2.88195 -0.00004 0.00004 -0.00032 -0.00028 2.88167 R11 2.06771 0.00001 -0.00023 0.00045 0.00022 2.06793 R12 2.86675 -0.00010 -0.00024 0.00009 -0.00015 2.86660 R13 2.69998 0.00025 -0.00013 0.00083 0.00070 2.70068 R14 2.06006 -0.00002 -0.00017 0.00030 0.00013 2.06019 R15 2.06141 -0.00003 -0.00018 0.00030 0.00011 2.06152 R16 2.05548 -0.00002 -0.00016 0.00026 0.00011 2.05559 R17 2.05904 0.00001 -0.00015 0.00032 0.00017 2.05921 R18 2.05944 -0.00001 -0.00017 0.00031 0.00014 2.05958 R19 2.05654 -0.00005 -0.00018 0.00023 0.00006 2.05660 R20 2.44970 0.00072 -0.00031 0.00173 0.00141 2.45111 R21 2.68876 0.00024 0.00023 0.00029 0.00053 2.68929 R22 1.81880 0.00014 -0.00040 0.00105 0.00064 1.81945 A1 1.88760 0.00001 0.00003 0.00006 0.00009 1.88769 A2 1.89805 0.00003 0.00009 -0.00009 0.00000 1.89805 A3 1.94114 -0.00002 0.00013 -0.00048 -0.00035 1.94078 A4 1.90577 0.00005 -0.00009 0.00058 0.00050 1.90627 A5 1.91068 0.00000 -0.00007 0.00024 0.00016 1.91084 A6 1.92002 -0.00007 -0.00009 -0.00029 -0.00037 1.91964 A7 2.00147 0.00005 -0.00009 0.00026 0.00017 2.00164 A8 1.95115 0.00000 0.00004 -0.00027 -0.00023 1.95091 A9 1.89475 -0.00011 -0.00012 -0.00056 -0.00068 1.89407 A10 1.93316 -0.00007 -0.00008 -0.00008 -0.00016 1.93300 A11 1.79105 0.00003 0.00013 0.00007 0.00020 1.79125 A12 1.88141 0.00012 0.00015 0.00063 0.00078 1.88219 A13 1.87961 -0.00004 -0.00006 -0.00028 -0.00034 1.87928 A14 1.89402 0.00002 0.00004 0.00010 0.00014 1.89416 A15 2.04015 0.00000 0.00006 -0.00013 -0.00007 2.04009 A16 1.86029 0.00002 -0.00008 0.00047 0.00039 1.86068 A17 1.89352 0.00003 0.00023 -0.00047 -0.00024 1.89328 A18 1.88853 -0.00002 -0.00021 0.00037 0.00016 1.88869 A19 1.92627 -0.00001 0.00002 -0.00019 -0.00017 1.92611 A20 1.95987 -0.00004 0.00004 -0.00040 -0.00036 1.95951 A21 1.82632 0.00006 0.00022 -0.00011 0.00011 1.82643 A22 1.91671 0.00002 -0.00001 0.00013 0.00011 1.91683 A23 1.89148 -0.00002 -0.00032 0.00077 0.00046 1.89194 A24 1.94052 -0.00001 0.00005 -0.00018 -0.00013 1.94040 A25 1.91999 -0.00001 -0.00013 0.00024 0.00011 1.92010 A26 1.92638 -0.00002 -0.00015 0.00018 0.00004 1.92642 A27 1.92796 -0.00005 0.00022 -0.00081 -0.00060 1.92736 A28 1.89786 0.00002 0.00002 0.00012 0.00013 1.89799 A29 1.89320 0.00004 -0.00002 0.00030 0.00028 1.89349 A30 1.89776 0.00003 0.00007 -0.00002 0.00005 1.89781 A31 1.91176 0.00000 -0.00006 0.00012 0.00005 1.91182 A32 1.93609 -0.00003 -0.00007 -0.00001 -0.00008 1.93601 A33 1.92397 -0.00007 0.00006 -0.00060 -0.00054 1.92343 A34 1.89513 0.00002 0.00000 0.00020 0.00020 1.89532 A35 1.89566 0.00004 0.00002 0.00021 0.00023 1.89589 A36 1.90052 0.00004 0.00006 0.00010 0.00016 1.90068 A37 1.98069 -0.00005 0.00044 -0.00140 -0.00096 1.97974 A38 1.89139 0.00044 0.00015 0.00082 0.00097 1.89236 A39 1.76909 0.00026 0.00012 0.00069 0.00081 1.76990 D1 1.04357 0.00004 -0.00022 0.00231 0.00209 1.04566 D2 -3.02053 -0.00002 -0.00038 0.00218 0.00181 -3.01872 D3 -0.94739 0.00005 -0.00025 0.00244 0.00219 -0.94519 D4 -1.04133 0.00003 -0.00028 0.00238 0.00210 -1.03923 D5 1.17776 -0.00003 -0.00044 0.00226 0.00181 1.17957 D6 -3.03228 0.00004 -0.00031 0.00251 0.00220 -3.03008 D7 -3.13556 0.00001 -0.00008 0.00170 0.00162 -3.13394 D8 -0.91647 -0.00005 -0.00024 0.00157 0.00133 -0.91514 D9 1.15667 0.00002 -0.00010 0.00182 0.00172 1.15839 D10 -3.00064 0.00002 -0.00025 0.00108 0.00083 -2.99981 D11 1.27514 0.00001 -0.00015 0.00062 0.00048 1.27562 D12 -0.86527 0.00003 0.00005 0.00015 0.00020 -0.86507 D13 1.05430 0.00005 -0.00015 0.00131 0.00115 1.05545 D14 -0.95311 0.00004 -0.00005 0.00085 0.00080 -0.95231 D15 -3.09352 0.00005 0.00015 0.00037 0.00052 -3.09299 D16 -0.94977 -0.00007 -0.00035 0.00058 0.00022 -0.94955 D17 -2.95717 -0.00008 -0.00025 0.00012 -0.00013 -2.95730 D18 1.18560 -0.00007 -0.00005 -0.00036 -0.00041 1.18519 D19 -1.06237 -0.00002 -0.00047 0.00130 0.00083 -1.06154 D20 3.12903 -0.00003 -0.00039 0.00099 0.00060 3.12963 D21 1.02253 -0.00002 -0.00045 0.00126 0.00081 1.02334 D22 1.19310 -0.00002 -0.00063 0.00137 0.00073 1.19383 D23 -0.89869 -0.00002 -0.00055 0.00105 0.00050 -0.89818 D24 -3.00519 -0.00001 -0.00061 0.00133 0.00071 -3.00447 D25 3.13977 0.00005 -0.00045 0.00175 0.00130 3.14108 D26 1.04799 0.00004 -0.00036 0.00144 0.00107 1.04906 D27 -1.05851 0.00005 -0.00043 0.00171 0.00129 -1.05722 D28 -1.00632 0.00007 0.00195 0.01164 0.01358 -0.99274 D29 -3.13157 0.00005 0.00204 0.01156 0.01360 -3.11797 D30 1.11026 0.00007 0.00201 0.01135 0.01337 1.12362 D31 -0.55404 0.00000 0.00025 0.00049 0.00074 -0.55330 D32 -2.69895 0.00001 0.00023 0.00074 0.00097 -2.69798 D33 1.47738 0.00001 0.00001 0.00124 0.00125 1.47863 D34 1.57410 -0.00002 0.00041 -0.00035 0.00005 1.57415 D35 -0.57081 -0.00002 0.00038 -0.00010 0.00028 -0.57052 D36 -2.67767 -0.00002 0.00016 0.00040 0.00056 -2.67710 D37 -2.69729 0.00000 0.00032 0.00015 0.00047 -2.69682 D38 1.44099 0.00001 0.00030 0.00040 0.00070 1.44169 D39 -0.66587 0.00001 0.00008 0.00090 0.00098 -0.66489 D40 1.16054 -0.00002 -0.00033 0.00154 0.00121 1.16175 D41 -0.93378 -0.00002 -0.00017 0.00112 0.00095 -0.93283 D42 -3.03310 -0.00001 -0.00030 0.00155 0.00125 -3.03185 D43 -0.98974 0.00001 -0.00037 0.00197 0.00159 -0.98815 D44 -3.08406 0.00001 -0.00022 0.00155 0.00134 -3.08273 D45 1.09980 0.00002 -0.00034 0.00198 0.00164 1.10144 D46 -3.08301 0.00002 0.00000 0.00103 0.00103 -3.08198 D47 1.10585 0.00002 0.00016 0.00062 0.00077 1.10663 D48 -0.99347 0.00003 0.00003 0.00104 0.00107 -0.99240 D49 -2.98030 -0.00002 0.00068 -0.00260 -0.00192 -2.98222 D50 -0.92495 -0.00001 0.00066 -0.00251 -0.00184 -0.92679 D51 1.18323 0.00000 0.00047 -0.00196 -0.00149 1.18175 D52 1.85919 0.00009 0.00538 0.00429 0.00967 1.86886 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.017223 0.001800 NO RMS Displacement 0.003472 0.001200 NO Predicted change in Energy=-3.366788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.291449 -1.811415 -0.420458 2 6 0 1.016200 -1.518780 0.336874 3 1 0 0.647358 -1.851159 1.305832 4 1 0 1.962138 -2.012736 0.125059 5 6 0 1.210249 -0.013847 0.358245 6 6 0 -0.053454 0.787522 0.657764 7 1 0 0.178500 1.842234 0.502265 8 1 0 -0.293706 0.673603 1.717004 9 6 0 -1.297765 0.441700 -0.153077 10 1 0 -1.017257 0.104043 -1.155471 11 6 0 -2.260909 1.609271 -0.254232 12 1 0 -1.813478 2.412355 -0.840244 13 1 0 -2.500144 1.991462 0.739136 14 1 0 -3.183139 1.299656 -0.740932 15 6 0 2.340193 0.395636 1.287428 16 1 0 2.109117 0.078530 2.304024 17 1 0 2.475276 1.477104 1.282967 18 1 0 3.270608 -0.077133 0.978849 19 8 0 1.562242 0.435268 -1.010592 20 8 0 2.615377 -0.150248 -1.490671 21 8 0 -1.889469 -0.656772 0.543834 22 8 0 -2.940727 -1.184044 -0.257466 23 1 0 -2.550803 -2.009162 -0.564292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088326 0.000000 3 H 1.763045 1.088760 0.000000 4 H 1.768988 1.087959 1.774536 0.000000 5 C 2.163752 1.517542 2.142541 2.148318 0.000000 6 C 2.834783 2.562452 2.806024 3.491108 1.526057 7 H 3.770056 3.467781 3.808766 4.264322 2.128446 8 H 3.329634 2.902956 2.725635 3.852212 2.140255 9 C 2.770130 3.072128 3.342023 4.090059 2.599828 10 H 2.433502 2.999266 3.556932 3.872635 2.695740 11 C 4.271212 4.568758 4.781881 5.576461 3.880538 12 H 4.737845 4.984627 5.370187 5.896483 4.057802 13 H 4.857935 4.984806 4.999365 6.026828 4.234780 14 H 4.674850 5.171044 5.365592 6.180271 4.715435 15 C 3.461979 2.514259 2.813204 2.700793 1.519155 16 H 3.781351 2.759628 2.618555 3.023721 2.145357 17 H 4.299432 3.464002 3.797254 3.712552 2.162947 18 H 3.720374 2.751878 3.183634 2.487491 2.152728 19 O 2.647784 2.435597 3.380914 2.728066 1.483010 20 O 3.050488 2.787502 3.819244 2.550719 2.326260 21 O 2.649427 3.037895 2.905631 4.104739 3.171126 22 O 3.296531 4.015291 3.970301 4.987097 4.356496 23 H 2.852751 3.711615 3.708175 4.565287 4.356359 6 7 8 9 10 6 C 0.000000 7 H 1.091054 0.000000 8 H 1.092103 1.750505 0.000000 9 C 1.524915 2.137832 2.135208 0.000000 10 H 2.164227 2.683138 3.016461 1.094300 0.000000 11 C 2.525839 2.564620 2.937879 1.516938 2.150492 12 H 2.825206 2.468875 3.445646 2.149800 2.462040 13 H 2.728073 2.693234 2.749790 2.154883 3.057915 14 H 3.466057 3.624989 3.844764 2.153206 2.508461 15 C 2.505913 2.716991 2.683137 3.913044 4.162361 16 H 2.808836 3.175574 2.544065 4.216170 4.662936 17 H 2.694602 2.453160 2.915693 4.167748 4.475384 18 H 3.449655 3.670455 3.716560 4.735027 4.793113 19 O 2.349036 2.486570 3.307738 2.985803 2.604710 20 O 3.552161 3.725607 4.408024 4.177589 3.656919 21 O 2.338785 3.243956 2.385934 1.429139 2.056023 22 O 3.614009 4.411930 3.788945 2.313712 2.483006 23 H 3.943553 4.839410 4.182825 2.783150 2.677105 11 12 13 14 15 11 C 0.000000 12 H 1.090206 0.000000 13 H 1.090910 1.772880 0.000000 14 H 1.087771 1.767466 1.770785 0.000000 15 C 5.001976 5.084006 5.126027 5.953040 0.000000 16 H 5.290083 5.542555 5.230055 6.226627 1.089688 17 H 4.981154 4.876077 5.031413 6.012097 1.089881 18 H 5.912879 5.945972 6.134993 6.819388 1.088304 19 O 4.070239 3.915786 4.688952 4.830996 2.426453 20 O 5.329433 5.157979 5.977251 6.023879 2.844565 21 O 2.431013 3.367638 2.724740 2.674287 4.421598 22 O 2.874851 3.813713 3.357257 2.541902 5.724526 23 H 3.643244 4.491059 4.207908 3.373325 5.756193 16 17 18 19 20 16 H 0.000000 17 H 1.769926 0.000000 18 H 1.769006 1.772201 0.000000 19 O 3.378315 2.679452 2.671881 0.000000 20 O 3.835147 3.218846 2.556013 1.297073 0.000000 21 O 4.430308 4.914340 5.210721 3.939937 4.968845 22 O 5.801401 6.227979 6.429184 4.844182 5.784447 23 H 5.856667 6.389670 6.324781 4.805368 5.568048 21 22 23 21 O 0.000000 22 O 1.423110 0.000000 23 H 1.869296 0.962809 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 -0.292049 1.805464 -0.449004 2 6 0 -1.010049 1.522271 0.318284 3 1 0 -0.631680 1.864817 1.280001 4 1 0 -1.957271 2.015218 0.109887 5 6 0 -1.205903 0.017949 0.358140 6 6 0 0.059483 -0.781881 0.654658 7 1 0 -0.175333 -1.837912 0.513031 8 1 0 0.309822 -0.656597 1.710272 9 6 0 1.296587 -0.446846 -0.171592 10 1 0 1.007132 -0.119894 -1.174991 11 6 0 2.257175 -1.616852 -0.268833 12 1 0 1.803186 -2.425724 -0.841693 13 1 0 2.505214 -1.988376 0.726422 14 1 0 3.175208 -1.313971 -0.767555 15 6 0 -2.327620 -0.379599 1.302352 16 1 0 -2.086586 -0.051600 2.313163 17 1 0 -2.464187 -1.460854 1.311136 18 1 0 -3.260258 0.091069 0.997291 19 8 0 -1.571334 -0.445774 -1.002279 20 8 0 -2.628145 0.135914 -1.478921 21 8 0 1.896279 0.658414 0.507533 22 8 0 2.940672 1.175272 -0.309378 23 1 0 2.548989 1.997507 -0.621655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1262170 0.7454805 0.7105826 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 600.0424204676 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 = 600.0268996550 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002964 0.000204 -0.000046 Ang= -0.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185585515 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000060669 -0.000005298 0.000009802 2 6 -0.000025323 -0.000063707 0.000113303 3 1 0.000001500 0.000031916 -0.000045132 4 1 -0.000113885 0.000032555 0.000023298 5 6 -0.000047225 -0.000052135 -0.000083685 6 6 0.000038559 0.000001083 0.000064897 7 1 0.000011546 -0.000043735 0.000021401 8 1 0.000005438 0.000015520 -0.000068312 9 6 -0.000029273 0.000074125 0.000011229 10 1 -0.000047627 -0.000017459 0.000080250 11 6 -0.000055604 -0.000007492 -0.000027297 12 1 -0.000019074 -0.000059675 0.000032101 13 1 0.000027777 -0.000032545 -0.000053209 14 1 0.000029777 0.000033301 0.000022994 15 6 0.000020343 0.000057226 -0.000021213 16 1 0.000009587 0.000008682 -0.000064755 17 1 -0.000006478 -0.000057617 0.000009839 18 1 -0.000028075 0.000006207 0.000003214 19 8 0.000041424 -0.000035809 0.000123399 20 8 0.000077218 0.000090253 -0.000091229 21 8 0.000030926 -0.000015558 -0.000062858 22 8 0.000086239 -0.000163537 -0.000082747 23 1 -0.000068439 0.000203699 0.000084710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203699 RMS 0.000060021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287491 RMS 0.000050705 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= -1.41D-06 DEPred=-3.37D-06 R= 4.19D-01 Trust test= 4.19D-01 RLast= 2.69D-02 DXMaxT set to 4.82D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00277 0.00345 0.00375 0.00398 0.00415 Eigenvalues --- 0.00493 0.00637 0.01109 0.03231 0.03794 Eigenvalues --- 0.04247 0.04732 0.05248 0.05551 0.05608 Eigenvalues --- 0.05664 0.05726 0.05738 0.05754 0.06373 Eigenvalues --- 0.07461 0.08064 0.09041 0.12737 0.15202 Eigenvalues --- 0.15910 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16014 0.16059 0.16207 0.16556 Eigenvalues --- 0.17139 0.17620 0.19827 0.23391 0.24397 Eigenvalues --- 0.27309 0.29225 0.29475 0.29692 0.30076 Eigenvalues --- 0.30957 0.33373 0.33898 0.33998 0.34065 Eigenvalues --- 0.34070 0.34127 0.34171 0.34215 0.34317 Eigenvalues --- 0.34402 0.34551 0.34684 0.35816 0.37643 Eigenvalues --- 0.38930 0.48974 0.55899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.13854259D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65882 0.31173 0.01342 0.01603 Iteration 1 RMS(Cart)= 0.00199851 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05664 -0.00005 -0.00011 0.00006 -0.00005 2.05659 R2 2.05746 -0.00005 -0.00005 -0.00004 -0.00009 2.05737 R3 2.05595 -0.00012 -0.00011 -0.00007 -0.00018 2.05576 R4 2.86774 0.00001 0.00004 -0.00009 -0.00005 2.86769 R5 2.88383 -0.00001 0.00002 -0.00010 -0.00008 2.88375 R6 2.87079 -0.00004 -0.00004 -0.00008 -0.00012 2.87067 R7 2.80248 0.00002 0.00007 -0.00008 -0.00001 2.80248 R8 2.06179 -0.00004 -0.00009 0.00004 -0.00005 2.06174 R9 2.06377 -0.00007 -0.00007 -0.00005 -0.00012 2.06365 R10 2.88167 0.00003 0.00009 -0.00008 0.00001 2.88168 R11 2.06793 -0.00008 -0.00013 0.00002 -0.00011 2.06782 R12 2.86660 -0.00004 -0.00002 -0.00009 -0.00011 2.86648 R13 2.70068 -0.00007 -0.00026 0.00028 0.00002 2.70070 R14 2.06019 -0.00007 -0.00008 -0.00003 -0.00011 2.06008 R15 2.06152 -0.00007 -0.00008 -0.00003 -0.00011 2.06141 R16 2.05559 -0.00004 -0.00007 0.00001 -0.00007 2.05552 R17 2.05921 -0.00007 -0.00009 0.00000 -0.00009 2.05912 R18 2.05958 -0.00006 -0.00009 0.00000 -0.00009 2.05949 R19 2.05660 -0.00003 -0.00006 0.00001 -0.00005 2.05654 R20 2.45111 0.00006 -0.00053 0.00085 0.00032 2.45144 R21 2.68929 -0.00003 -0.00008 0.00009 0.00001 2.68930 R22 1.81945 -0.00023 -0.00031 0.00015 -0.00016 1.81928 A1 1.88769 0.00001 -0.00002 0.00008 0.00006 1.88774 A2 1.89805 -0.00003 0.00003 -0.00020 -0.00016 1.89788 A3 1.94078 0.00002 0.00014 -0.00014 0.00000 1.94079 A4 1.90627 0.00000 -0.00018 0.00031 0.00013 1.90639 A5 1.91084 -0.00003 -0.00007 0.00000 -0.00007 1.91077 A6 1.91964 0.00003 0.00010 -0.00005 0.00005 1.91969 A7 2.00164 -0.00008 -0.00003 -0.00029 -0.00033 2.00131 A8 1.95091 0.00001 0.00008 -0.00011 -0.00003 1.95089 A9 1.89407 0.00011 0.00020 0.00045 0.00065 1.89473 A10 1.93300 0.00004 0.00003 -0.00020 -0.00017 1.93283 A11 1.79125 0.00000 -0.00004 0.00013 0.00009 1.79134 A12 1.88219 -0.00008 -0.00026 0.00009 -0.00017 1.88202 A13 1.87928 -0.00002 0.00008 -0.00011 -0.00003 1.87925 A14 1.89416 0.00000 -0.00002 -0.00005 -0.00006 1.89410 A15 2.04009 0.00002 0.00006 -0.00006 0.00000 2.04009 A16 1.86068 0.00000 -0.00015 0.00017 0.00002 1.86070 A17 1.89328 0.00002 0.00010 0.00011 0.00021 1.89348 A18 1.88869 -0.00002 -0.00010 -0.00003 -0.00013 1.88856 A19 1.92611 0.00000 0.00006 -0.00003 0.00004 1.92614 A20 1.95951 0.00004 0.00010 0.00013 0.00024 1.95975 A21 1.82643 -0.00001 0.00002 0.00001 0.00003 1.82646 A22 1.91683 -0.00001 -0.00003 0.00006 0.00003 1.91686 A23 1.89194 -0.00002 -0.00020 -0.00019 -0.00039 1.89155 A24 1.94040 0.00000 0.00003 0.00001 0.00004 1.94043 A25 1.92010 -0.00002 -0.00007 -0.00001 -0.00008 1.92002 A26 1.92642 -0.00003 -0.00004 -0.00008 -0.00013 1.92629 A27 1.92736 0.00004 0.00024 -0.00016 0.00008 1.92744 A28 1.89799 0.00002 -0.00004 0.00008 0.00004 1.89804 A29 1.89349 -0.00001 -0.00010 0.00015 0.00006 1.89354 A30 1.89781 0.00000 0.00000 0.00003 0.00003 1.89784 A31 1.91182 -0.00001 -0.00004 -0.00002 -0.00005 1.91177 A32 1.93601 0.00002 0.00001 0.00005 0.00006 1.93607 A33 1.92343 -0.00001 0.00019 -0.00035 -0.00016 1.92327 A34 1.89532 0.00000 -0.00006 0.00011 0.00005 1.89538 A35 1.89589 0.00001 -0.00007 0.00011 0.00004 1.89593 A36 1.90068 0.00000 -0.00004 0.00011 0.00007 1.90075 A37 1.97974 0.00029 0.00039 0.00019 0.00058 1.98031 A38 1.89236 -0.00006 -0.00033 0.00044 0.00012 1.89248 A39 1.76990 -0.00005 -0.00029 0.00032 0.00003 1.76993 D1 1.04566 0.00002 -0.00075 0.00325 0.00249 1.04815 D2 -3.01872 0.00002 -0.00067 0.00262 0.00195 -3.01677 D3 -0.94519 0.00000 -0.00082 0.00296 0.00214 -0.94305 D4 -1.03923 0.00002 -0.00077 0.00323 0.00246 -1.03677 D5 1.17957 0.00002 -0.00068 0.00261 0.00192 1.18150 D6 -3.03008 -0.00001 -0.00083 0.00294 0.00212 -3.02797 D7 -3.13394 0.00002 -0.00055 0.00288 0.00232 -3.13161 D8 -0.91514 0.00002 -0.00047 0.00225 0.00178 -0.91335 D9 1.15839 -0.00001 -0.00062 0.00259 0.00197 1.16037 D10 -2.99981 -0.00004 -0.00025 0.00013 -0.00011 -2.99992 D11 1.27562 -0.00003 -0.00010 0.00002 -0.00008 1.27554 D12 -0.86507 -0.00002 -0.00001 0.00014 0.00014 -0.86493 D13 1.05545 -0.00003 -0.00035 0.00070 0.00035 1.05580 D14 -0.95231 -0.00002 -0.00021 0.00059 0.00038 -0.95193 D15 -3.09299 -0.00001 -0.00011 0.00071 0.00060 -3.09240 D16 -0.94955 0.00005 -0.00004 0.00061 0.00057 -0.94897 D17 -2.95730 0.00006 0.00010 0.00050 0.00060 -2.95670 D18 1.18519 0.00007 0.00020 0.00062 0.00082 1.18601 D19 -1.06154 0.00006 -0.00043 0.00149 0.00107 -1.06047 D20 3.12963 0.00005 -0.00033 0.00133 0.00100 3.13063 D21 1.02334 0.00005 -0.00042 0.00140 0.00098 1.02432 D22 1.19383 -0.00001 -0.00038 0.00084 0.00046 1.19429 D23 -0.89818 -0.00001 -0.00029 0.00068 0.00039 -0.89779 D24 -3.00447 -0.00001 -0.00038 0.00075 0.00037 -3.00410 D25 3.14108 -0.00003 -0.00056 0.00095 0.00039 3.14146 D26 1.04906 -0.00004 -0.00047 0.00078 0.00032 1.04938 D27 -1.05722 -0.00004 -0.00055 0.00085 0.00030 -1.05692 D28 -0.99274 -0.00008 -0.00445 -0.00319 -0.00764 -1.00038 D29 -3.11797 -0.00004 -0.00448 -0.00313 -0.00762 -3.12558 D30 1.12362 -0.00005 -0.00439 -0.00301 -0.00739 1.11623 D31 -0.55330 0.00001 0.00017 -0.00174 -0.00157 -0.55488 D32 -2.69798 -0.00001 0.00009 -0.00189 -0.00180 -2.69978 D33 1.47863 -0.00002 -0.00001 -0.00198 -0.00199 1.47663 D34 1.57415 0.00002 0.00040 -0.00185 -0.00145 1.57271 D35 -0.57052 0.00000 0.00032 -0.00200 -0.00168 -0.57220 D36 -2.67710 -0.00002 0.00021 -0.00208 -0.00187 -2.67897 D37 -2.69682 0.00001 0.00023 -0.00161 -0.00139 -2.69821 D38 1.44169 -0.00001 0.00015 -0.00176 -0.00162 1.44007 D39 -0.66489 -0.00002 0.00004 -0.00185 -0.00181 -0.66670 D40 1.16175 0.00000 -0.00048 0.00104 0.00056 1.16231 D41 -0.93283 0.00001 -0.00036 0.00100 0.00064 -0.93219 D42 -3.03185 0.00000 -0.00049 0.00112 0.00063 -3.03122 D43 -0.98815 -0.00002 -0.00061 0.00094 0.00033 -0.98782 D44 -3.08273 -0.00001 -0.00049 0.00090 0.00041 -3.08232 D45 1.10144 -0.00002 -0.00062 0.00102 0.00040 1.10184 D46 -3.08198 0.00001 -0.00036 0.00114 0.00078 -3.08121 D47 1.10663 0.00002 -0.00024 0.00110 0.00085 1.10748 D48 -0.99240 0.00002 -0.00038 0.00122 0.00085 -0.99155 D49 -2.98222 0.00002 0.00076 -0.00081 -0.00005 -2.98227 D50 -0.92679 0.00000 0.00075 -0.00093 -0.00018 -0.92698 D51 1.18175 -0.00002 0.00060 -0.00098 -0.00038 1.18137 D52 1.86886 0.00000 -0.00176 0.00357 0.00181 1.87067 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.010261 0.001800 NO RMS Displacement 0.001998 0.001200 NO Predicted change in Energy=-1.132294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.291503 -1.811911 -0.421071 2 6 0 1.014834 -1.519046 0.337496 3 1 0 0.643600 -1.849868 1.306019 4 1 0 1.960642 -2.014106 0.128197 5 6 0 1.210198 -0.014291 0.357528 6 6 0 -0.052949 0.787992 0.656729 7 1 0 0.179610 1.842426 0.500447 8 1 0 -0.292970 0.674938 1.716049 9 6 0 -1.297716 0.442099 -0.153393 10 1 0 -1.017846 0.104923 -1.156064 11 6 0 -2.261619 1.609067 -0.253363 12 1 0 -1.815256 2.412385 -0.839760 13 1 0 -2.499831 1.990948 0.740308 14 1 0 -3.184229 1.299034 -0.738995 15 6 0 2.340214 0.394998 1.286608 16 1 0 2.109037 0.078055 2.303178 17 1 0 2.475654 1.476374 1.282012 18 1 0 3.270382 -0.078175 0.977994 19 8 0 1.562745 0.434199 -1.011368 20 8 0 2.620807 -0.145335 -1.488324 21 8 0 -1.888330 -0.657204 0.543158 22 8 0 -2.940012 -1.184489 -0.257589 23 1 0 -2.550611 -2.009926 -0.563950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088301 0.000000 3 H 1.763024 1.088713 0.000000 4 H 1.768786 1.087862 1.774497 0.000000 5 C 2.163713 1.517516 2.142431 2.148259 0.000000 6 C 2.835454 2.562127 2.804473 3.490795 1.526014 7 H 3.770397 3.467512 3.807528 4.264209 2.128364 8 H 3.330662 2.902469 2.723956 3.851104 2.140124 9 C 2.770890 3.071636 3.339417 4.090126 2.599801 10 H 2.434926 2.999964 3.555766 3.874403 2.696174 11 C 4.271961 4.568298 4.778724 5.576778 3.880978 12 H 4.739031 4.985127 5.368161 5.898150 4.059018 13 H 4.858197 4.983491 4.995303 6.025857 4.234597 14 H 4.675443 5.170351 5.361898 6.180503 4.715737 15 C 3.461767 2.514162 2.813947 2.699957 1.519093 16 H 3.781128 2.758970 2.618915 3.021539 2.145226 17 H 4.299282 3.463907 3.797484 3.712139 2.162899 18 H 3.719804 2.752062 3.185353 2.487046 2.152537 19 O 2.647549 2.436146 3.381136 2.729676 1.483007 20 O 3.056495 2.792821 3.824021 2.557589 2.326835 21 O 2.648539 3.035363 2.900875 4.102190 3.169963 22 O 3.295918 4.013335 3.966091 4.985329 4.355683 23 H 2.852585 3.710252 3.704780 4.564044 4.356073 6 7 8 9 10 6 C 0.000000 7 H 1.091026 0.000000 8 H 1.092039 1.750442 0.000000 9 C 1.524922 2.137970 2.135074 0.000000 10 H 2.164217 2.682694 3.016521 1.094242 0.000000 11 C 2.525996 2.565596 2.937134 1.516877 2.150416 12 H 2.825573 2.469920 3.445031 2.149646 2.461767 13 H 2.727878 2.694253 2.748488 2.154696 3.057711 14 H 3.466140 3.625866 3.843971 2.153183 2.508598 15 C 2.505678 2.716856 2.682619 3.912845 4.162615 16 H 2.808734 3.175772 2.543743 4.215832 4.663098 17 H 2.694194 2.452887 2.914784 4.167546 4.475449 18 H 3.449345 3.670099 3.716098 4.734790 4.793394 19 O 2.349082 2.486312 3.307633 2.986373 2.605534 20 O 3.552650 3.723687 4.408055 4.181142 3.662352 21 O 2.338827 3.244433 2.386514 1.429151 2.055708 22 O 3.614110 4.412354 3.789399 2.313823 2.482854 23 H 3.944202 4.840213 4.183759 2.784013 2.678163 11 12 13 14 15 11 C 0.000000 12 H 1.090148 0.000000 13 H 1.090852 1.772813 0.000000 14 H 1.087736 1.767425 1.770729 0.000000 15 C 5.002234 5.085197 5.125577 5.953136 0.000000 16 H 5.289851 5.543216 5.229090 6.226096 1.089638 17 H 4.981640 4.877494 5.031270 6.012503 1.089835 18 H 5.913210 5.947339 6.134584 6.819586 1.088277 19 O 4.071933 3.918362 4.690027 4.832793 2.426251 20 O 5.333023 5.161514 5.979250 6.028776 2.840939 21 O 2.431002 3.367518 2.724978 2.673974 4.420456 22 O 2.874750 3.813332 3.357522 2.541512 5.723645 23 H 3.643775 4.491509 4.208403 3.373623 5.755728 16 17 18 19 20 16 H 0.000000 17 H 1.769883 0.000000 18 H 1.768966 1.772186 0.000000 19 O 3.378090 2.679389 2.671351 0.000000 20 O 3.832401 3.213374 2.551310 1.297244 0.000000 21 O 4.429133 4.913493 5.209286 3.939242 4.972046 22 O 5.800382 6.227359 6.428031 4.843878 5.789409 23 H 5.855972 6.389461 6.324019 4.805583 5.574472 21 22 23 21 O 0.000000 22 O 1.423116 0.000000 23 H 1.869268 0.962724 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 -0.290923 1.805070 -0.454384 2 6 0 -1.007468 1.523984 0.315001 3 1 0 -0.626424 1.867387 1.275301 4 1 0 -1.954384 2.017870 0.107946 5 6 0 -1.205213 0.020010 0.357580 6 6 0 0.059358 -0.780421 0.655722 7 1 0 -0.176493 -1.836470 0.516175 8 1 0 0.309691 -0.653277 1.711050 9 6 0 1.296914 -0.447983 -0.170914 10 1 0 1.008049 -0.124090 -1.175411 11 6 0 2.257813 -1.617992 -0.264020 12 1 0 1.804487 -2.428461 -0.835035 13 1 0 2.504860 -1.986633 0.732489 14 1 0 3.176268 -1.316361 -0.762645 15 6 0 -2.326995 -0.374396 1.302934 16 1 0 -2.085564 -0.043953 2.312800 17 1 0 -2.464327 -1.455482 1.314497 18 1 0 -3.259257 0.096212 0.996730 19 8 0 -1.571602 -0.446582 -1.001597 20 8 0 -2.633181 0.128302 -1.476361 21 8 0 1.896046 0.659687 0.504794 22 8 0 2.940927 1.173984 -0.313119 23 1 0 2.550032 1.995855 -0.627072 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1277459 0.7452756 0.7102170 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 600.0298410831 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 = 600.0143195747 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001485 -0.000200 0.000078 Ang= 0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185586569 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000032364 -0.000002864 0.000009843 2 6 0.000005018 -0.000024699 -0.000023255 3 1 0.000010884 0.000009867 -0.000028469 4 1 -0.000018032 -0.000003746 0.000001721 5 6 0.000053872 0.000046576 -0.000021192 6 6 -0.000013905 -0.000000366 0.000001830 7 1 -0.000013441 -0.000025837 0.000007431 8 1 0.000001707 0.000007006 -0.000023826 9 6 -0.000037687 -0.000005081 -0.000039497 10 1 -0.000020034 -0.000001103 0.000037104 11 6 -0.000023771 -0.000010819 0.000000994 12 1 -0.000010218 -0.000024834 0.000015719 13 1 0.000007591 -0.000008136 -0.000022988 14 1 0.000018809 0.000022517 0.000008981 15 6 0.000030615 0.000009860 0.000014955 16 1 0.000004138 0.000004436 -0.000030400 17 1 -0.000003304 -0.000029786 0.000006932 18 1 -0.000020252 0.000017016 0.000016236 19 8 0.000079178 -0.000084188 0.000016851 20 8 -0.000120234 0.000039944 0.000048412 21 8 0.000004751 -0.000001404 0.000008300 22 8 0.000053417 -0.000076374 -0.000065388 23 1 -0.000021465 0.000142014 0.000059707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142014 RMS 0.000036591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149596 RMS 0.000030445 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= -1.05D-06 DEPred=-1.13D-06 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 8.1001D-01 4.7715D-02 Trust test= 9.32D-01 RLast= 1.59D-02 DXMaxT set to 4.82D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00272 0.00298 0.00384 0.00406 0.00425 Eigenvalues --- 0.00546 0.00702 0.01127 0.03225 0.03905 Eigenvalues --- 0.04227 0.04759 0.05202 0.05543 0.05608 Eigenvalues --- 0.05668 0.05720 0.05744 0.05754 0.06371 Eigenvalues --- 0.07509 0.08271 0.09040 0.12717 0.15485 Eigenvalues --- 0.15850 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16206 0.16264 0.16625 Eigenvalues --- 0.17130 0.17887 0.19790 0.23272 0.24582 Eigenvalues --- 0.27020 0.29185 0.29657 0.29748 0.30377 Eigenvalues --- 0.31651 0.33464 0.33961 0.34013 0.34064 Eigenvalues --- 0.34070 0.34125 0.34171 0.34223 0.34292 Eigenvalues --- 0.34411 0.34582 0.34765 0.35101 0.37454 Eigenvalues --- 0.40809 0.53344 0.55624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.77285866D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.68207 0.19472 0.09433 0.01780 0.01108 Iteration 1 RMS(Cart)= 0.00076424 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 -0.00003 -0.00005 -0.00002 -0.00007 2.05653 R2 2.05737 -0.00003 0.00000 -0.00008 -0.00008 2.05729 R3 2.05576 -0.00001 0.00000 -0.00007 -0.00007 2.05569 R4 2.86769 0.00002 0.00000 0.00004 0.00004 2.86773 R5 2.88375 0.00005 0.00002 0.00009 0.00011 2.88386 R6 2.87067 0.00001 -0.00001 0.00003 0.00002 2.87069 R7 2.80248 -0.00008 0.00005 -0.00025 -0.00020 2.80227 R8 2.06174 -0.00003 -0.00004 -0.00004 -0.00007 2.06167 R9 2.06365 -0.00002 0.00000 -0.00007 -0.00008 2.06358 R10 2.88168 0.00001 0.00003 0.00000 0.00004 2.88172 R11 2.06782 -0.00004 -0.00004 -0.00006 -0.00010 2.06772 R12 2.86648 -0.00001 0.00000 -0.00004 -0.00004 2.86644 R13 2.70070 -0.00006 -0.00011 0.00000 -0.00012 2.70059 R14 2.06008 -0.00003 -0.00002 -0.00007 -0.00009 2.05999 R15 2.06141 -0.00003 -0.00002 -0.00006 -0.00008 2.06134 R16 2.05552 -0.00003 -0.00002 -0.00004 -0.00007 2.05546 R17 2.05912 -0.00003 -0.00002 -0.00006 -0.00008 2.05903 R18 2.05949 -0.00003 -0.00002 -0.00005 -0.00008 2.05941 R19 2.05654 -0.00003 -0.00003 -0.00004 -0.00007 2.05648 R20 2.45144 -0.00013 -0.00033 0.00022 -0.00011 2.45132 R21 2.68930 -0.00005 0.00000 -0.00013 -0.00013 2.68917 R22 1.81928 -0.00015 -0.00011 -0.00013 -0.00023 1.81905 A1 1.88774 0.00000 -0.00002 0.00006 0.00004 1.88778 A2 1.89788 -0.00002 0.00008 -0.00021 -0.00013 1.89775 A3 1.94079 0.00001 0.00006 -0.00001 0.00006 1.94084 A4 1.90639 -0.00001 -0.00012 0.00011 0.00000 1.90639 A5 1.91077 0.00000 -0.00001 -0.00001 -0.00002 1.91075 A6 1.91969 0.00001 0.00001 0.00005 0.00006 1.91975 A7 2.00131 0.00003 0.00008 0.00001 0.00009 2.00141 A8 1.95089 -0.00001 0.00004 -0.00005 0.00000 1.95088 A9 1.89473 -0.00003 -0.00015 0.00006 -0.00009 1.89464 A10 1.93283 -0.00002 0.00006 -0.00008 -0.00002 1.93280 A11 1.79134 0.00000 -0.00003 0.00000 -0.00003 1.79131 A12 1.88202 0.00002 -0.00003 0.00008 0.00005 1.88207 A13 1.87925 -0.00002 0.00003 -0.00012 -0.00009 1.87915 A14 1.89410 -0.00001 0.00002 0.00001 0.00003 1.89413 A15 2.04009 0.00007 0.00003 0.00022 0.00025 2.04034 A16 1.86070 0.00001 -0.00007 -0.00001 -0.00008 1.86062 A17 1.89348 -0.00003 0.00000 -0.00009 -0.00009 1.89339 A18 1.88856 -0.00002 -0.00002 -0.00002 -0.00004 1.88852 A19 1.92614 0.00000 0.00001 0.00004 0.00006 1.92620 A20 1.95975 0.00001 -0.00003 0.00013 0.00009 1.95984 A21 1.82646 0.00001 0.00002 0.00000 0.00003 1.82649 A22 1.91686 0.00000 -0.00002 0.00003 0.00001 1.91687 A23 1.89155 0.00000 0.00002 -0.00016 -0.00014 1.89141 A24 1.94043 -0.00001 0.00000 -0.00006 -0.00006 1.94038 A25 1.92002 -0.00001 -0.00002 -0.00006 -0.00007 1.91995 A26 1.92629 0.00000 0.00001 -0.00004 -0.00003 1.92626 A27 1.92744 0.00002 0.00009 0.00005 0.00013 1.92758 A28 1.89804 0.00000 -0.00003 0.00002 -0.00001 1.89803 A29 1.89354 -0.00001 -0.00005 0.00002 -0.00003 1.89351 A30 1.89784 -0.00001 0.00000 0.00001 0.00001 1.89785 A31 1.91177 -0.00001 0.00000 -0.00006 -0.00007 1.91170 A32 1.93607 0.00000 -0.00002 0.00006 0.00004 1.93611 A33 1.92327 0.00002 0.00012 -0.00007 0.00005 1.92332 A34 1.89538 0.00000 -0.00004 0.00003 -0.00001 1.89537 A35 1.89593 0.00000 -0.00003 0.00002 -0.00002 1.89591 A36 1.90075 -0.00001 -0.00003 0.00003 0.00001 1.90076 A37 1.98031 -0.00002 0.00001 0.00007 0.00008 1.98039 A38 1.89248 -0.00012 -0.00014 -0.00016 -0.00030 1.89218 A39 1.76993 -0.00008 -0.00010 -0.00019 -0.00030 1.76964 D1 1.04815 0.00000 -0.00109 0.00210 0.00101 1.04917 D2 -3.01677 0.00000 -0.00090 0.00196 0.00105 -3.01572 D3 -0.94305 0.00001 -0.00101 0.00206 0.00106 -0.94199 D4 -1.03677 0.00000 -0.00109 0.00203 0.00094 -1.03582 D5 1.18150 0.00000 -0.00091 0.00189 0.00098 1.18248 D6 -3.02797 0.00001 -0.00101 0.00200 0.00099 -3.02698 D7 -3.13161 0.00000 -0.00095 0.00187 0.00092 -3.13069 D8 -0.91335 0.00000 -0.00076 0.00173 0.00097 -0.91239 D9 1.16037 0.00001 -0.00086 0.00183 0.00097 1.16134 D10 -2.99992 0.00001 -0.00008 -0.00015 -0.00023 -3.00014 D11 1.27554 0.00001 -0.00002 -0.00008 -0.00010 1.27544 D12 -0.86493 0.00000 -0.00004 -0.00022 -0.00025 -0.86518 D13 1.05580 0.00000 -0.00025 -0.00002 -0.00028 1.05553 D14 -0.95193 0.00001 -0.00020 0.00005 -0.00015 -0.95208 D15 -3.09240 0.00000 -0.00021 -0.00009 -0.00030 -3.09270 D16 -0.94897 -0.00002 -0.00023 -0.00008 -0.00031 -0.94928 D17 -2.95670 -0.00001 -0.00018 -0.00001 -0.00019 -2.95689 D18 1.18601 -0.00002 -0.00019 -0.00015 -0.00034 1.18568 D19 -1.06047 -0.00002 -0.00055 0.00087 0.00032 -1.06015 D20 3.13063 -0.00001 -0.00049 0.00084 0.00036 3.13099 D21 1.02432 -0.00002 -0.00052 0.00081 0.00029 1.02461 D22 1.19429 0.00001 -0.00036 0.00078 0.00042 1.19471 D23 -0.89779 0.00001 -0.00029 0.00075 0.00046 -0.89734 D24 -3.00410 0.00001 -0.00033 0.00072 0.00039 -3.00371 D25 3.14146 0.00001 -0.00038 0.00078 0.00040 -3.14132 D26 1.04938 0.00001 -0.00031 0.00075 0.00044 1.04982 D27 -1.05692 0.00001 -0.00035 0.00072 0.00037 -1.05655 D28 -1.00038 0.00003 0.00103 0.00102 0.00206 -0.99832 D29 -3.12558 0.00001 0.00102 0.00099 0.00201 -3.12357 D30 1.11623 0.00002 0.00098 0.00105 0.00203 1.11826 D31 -0.55488 0.00001 0.00062 0.00012 0.00074 -0.55414 D32 -2.69978 0.00000 0.00066 -0.00005 0.00061 -2.69917 D33 1.47663 0.00001 0.00066 -0.00005 0.00061 1.47725 D34 1.57271 0.00001 0.00068 0.00004 0.00071 1.57342 D35 -0.57220 0.00001 0.00072 -0.00013 0.00059 -0.57161 D36 -2.67897 0.00001 0.00072 -0.00013 0.00059 -2.67838 D37 -2.69821 0.00000 0.00058 -0.00003 0.00055 -2.69766 D38 1.44007 -0.00001 0.00063 -0.00020 0.00043 1.44050 D39 -0.66670 0.00000 0.00063 -0.00020 0.00043 -0.66627 D40 1.16231 0.00000 -0.00039 0.00049 0.00010 1.16241 D41 -0.93219 0.00000 -0.00035 0.00053 0.00018 -0.93201 D42 -3.03122 0.00000 -0.00041 0.00052 0.00011 -3.03112 D43 -0.98782 -0.00001 -0.00037 0.00032 -0.00004 -0.98786 D44 -3.08232 0.00000 -0.00033 0.00037 0.00004 -3.08228 D45 1.10184 -0.00001 -0.00039 0.00035 -0.00004 1.10179 D46 -3.08121 0.00000 -0.00038 0.00054 0.00016 -3.08104 D47 1.10748 0.00001 -0.00034 0.00058 0.00024 1.10772 D48 -0.99155 0.00000 -0.00040 0.00057 0.00016 -0.99139 D49 -2.98227 0.00001 0.00037 -0.00002 0.00035 -2.98192 D50 -0.92698 0.00001 0.00041 -0.00004 0.00036 -0.92661 D51 1.18137 0.00000 0.00039 -0.00014 0.00025 1.18162 D52 1.87067 -0.00002 -0.00055 -0.00161 -0.00216 1.86852 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003016 0.001800 NO RMS Displacement 0.000764 0.001200 YES Predicted change in Energy=-2.186596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.292915 -1.812390 -0.421606 2 6 0 1.015410 -1.519175 0.337571 3 1 0 0.643460 -1.850006 1.305767 4 1 0 1.961496 -2.013986 0.129123 5 6 0 1.210272 -0.014333 0.357656 6 6 0 -0.053100 0.787660 0.656978 7 1 0 0.179340 1.842112 0.500909 8 1 0 -0.293095 0.674460 1.716246 9 6 0 -1.297961 0.441972 -0.153125 10 1 0 -1.018227 0.104399 -1.155645 11 6 0 -2.261582 1.609113 -0.253436 12 1 0 -1.814999 2.412070 -0.840075 13 1 0 -2.499594 1.991367 0.740095 14 1 0 -3.184296 1.299287 -0.738923 15 6 0 2.340259 0.395286 1.286640 16 1 0 2.109396 0.077910 2.303099 17 1 0 2.475126 1.476695 1.282386 18 1 0 3.270605 -0.077287 0.977778 19 8 0 1.562479 0.434183 -1.011203 20 8 0 2.619211 -0.146730 -1.489270 21 8 0 -1.888931 -0.656967 0.543568 22 8 0 -2.940300 -1.184046 -0.257598 23 1 0 -2.550026 -2.008505 -0.565091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088267 0.000000 3 H 1.762985 1.088669 0.000000 4 H 1.768645 1.087826 1.774429 0.000000 5 C 2.163747 1.517539 2.142401 2.148296 0.000000 6 C 2.836076 2.562269 2.804176 3.490909 1.526072 7 H 3.770851 3.467556 3.807222 4.264247 2.128317 8 H 3.331402 2.902579 2.723702 3.850958 2.140167 9 C 2.772204 3.072225 3.339258 4.090899 2.600066 10 H 2.435567 3.000229 3.555201 3.875169 2.696366 11 C 4.273221 4.568824 4.778691 5.577417 3.881079 12 H 4.739671 4.985254 5.367863 5.898410 4.058850 13 H 4.859652 4.984093 4.995490 6.026397 4.234642 14 H 4.676988 5.171084 5.361951 6.181461 4.715964 15 C 3.461727 2.514183 2.814397 2.699612 1.519102 16 H 3.781118 2.758765 2.619255 3.020608 2.145153 17 H 4.299269 3.463911 3.797695 3.711965 2.162902 18 H 3.719610 2.752237 3.186220 2.486923 2.152554 19 O 2.646981 2.435997 3.380897 2.730034 1.482900 20 O 3.053847 2.791618 3.823215 2.557036 2.326752 21 O 2.650852 3.036616 2.901257 4.103541 3.170583 22 O 3.297786 4.014248 3.966226 4.986578 4.355917 23 H 2.853307 3.710334 3.704536 4.564624 4.355230 6 7 8 9 10 6 C 0.000000 7 H 1.090988 0.000000 8 H 1.091999 1.750329 0.000000 9 C 1.524942 2.137890 2.135031 0.000000 10 H 2.164237 2.682907 3.016380 1.094191 0.000000 11 C 2.526070 2.565429 2.937374 1.516854 2.150366 12 H 2.825627 2.469916 3.445325 2.149539 2.461661 13 H 2.727847 2.693729 2.748773 2.154620 3.057601 14 H 3.466221 3.625727 3.844127 2.153232 2.508639 15 C 2.505713 2.716661 2.682732 3.913023 4.162788 16 H 2.808887 3.175754 2.544058 4.216119 4.663222 17 H 2.694036 2.452523 2.914595 4.167437 4.475568 18 H 3.449357 3.669798 3.716237 4.735015 4.793599 19 O 2.349015 2.486327 3.307547 2.986382 2.605699 20 O 3.552564 3.724148 4.408085 4.180441 3.661329 21 O 2.338821 3.244220 2.386328 1.429088 2.055512 22 O 3.613862 4.411930 3.789169 2.313467 2.482125 23 H 3.942922 4.838704 4.182886 2.782485 2.675730 11 12 13 14 15 11 C 0.000000 12 H 1.090102 0.000000 13 H 1.090812 1.772738 0.000000 14 H 1.087701 1.767341 1.770674 0.000000 15 C 5.002214 5.084929 5.125461 5.953220 0.000000 16 H 5.290170 5.543350 5.229444 6.226463 1.089593 17 H 4.981233 4.876981 5.030587 6.012173 1.089794 18 H 5.913114 5.946836 6.134412 6.819661 1.088240 19 O 4.071623 3.917740 4.689596 4.832641 2.426219 20 O 5.332205 5.160536 5.978602 6.027826 2.842055 21 O 2.430885 3.367332 2.724922 2.673889 4.421022 22 O 2.874442 3.812825 3.357508 2.541289 5.723921 23 H 3.642457 4.489696 4.207735 3.372537 5.755172 16 17 18 19 20 16 H 0.000000 17 H 1.769806 0.000000 18 H 1.768889 1.772127 0.000000 19 O 3.377964 2.679609 2.671206 0.000000 20 O 3.833071 3.215330 2.552540 1.297185 0.000000 21 O 4.429742 4.913589 5.210123 3.939563 4.971531 22 O 5.800788 6.227193 6.428563 4.843719 5.788023 23 H 5.855754 6.388423 6.323749 4.804003 5.571475 21 22 23 21 O 0.000000 22 O 1.423046 0.000000 23 H 1.868911 0.962600 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 -0.292915 1.805767 -0.453476 2 6 0 -1.008567 1.523580 0.316289 3 1 0 -0.626880 1.866295 1.276529 4 1 0 -1.955850 2.017204 0.110482 5 6 0 -1.205508 0.019446 0.357715 6 6 0 0.059450 -0.780679 0.655335 7 1 0 -0.176070 -1.836680 0.515157 8 1 0 0.309727 -0.654182 1.710712 9 6 0 1.297035 -0.447538 -0.171010 10 1 0 1.008246 -0.122502 -1.175104 11 6 0 2.257883 -1.617457 -0.265384 12 1 0 1.804498 -2.427201 -0.837292 13 1 0 2.504798 -1.987219 0.730699 14 1 0 3.176384 -1.315449 -0.763618 15 6 0 -2.327185 -0.376272 1.302658 16 1 0 -2.086139 -0.046155 2.312674 17 1 0 -2.463726 -1.457423 1.313692 18 1 0 -3.259724 0.093791 0.996588 19 8 0 -1.571460 -0.446159 -1.001801 20 8 0 -2.631830 0.130253 -1.477252 21 8 0 1.896300 0.659348 0.505729 22 8 0 2.940763 1.174298 -0.312185 23 1 0 2.548819 1.995350 -0.626591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1273850 0.7452802 0.7102969 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 600.0343870757 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 = 600.0188652422 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000451 0.000053 -0.000055 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185586748 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000011125 -0.000001285 -0.000009304 2 6 -0.000005834 -0.000000615 0.000011449 3 1 0.000000303 -0.000000158 -0.000001541 4 1 -0.000004485 -0.000010311 -0.000002613 5 6 0.000007626 0.000010118 -0.000032513 6 6 -0.000000319 0.000010997 -0.000012118 7 1 -0.000002057 0.000000533 0.000004280 8 1 0.000000167 -0.000000152 0.000002013 9 6 0.000000175 -0.000006541 -0.000004441 10 1 0.000001446 0.000001490 0.000003802 11 6 0.000003600 -0.000000891 0.000004905 12 1 -0.000000487 0.000003410 0.000000930 13 1 -0.000000004 0.000002350 0.000000529 14 1 0.000006493 0.000003993 0.000000620 15 6 0.000003556 0.000007297 -0.000002608 16 1 0.000002227 -0.000003147 0.000000324 17 1 -0.000000587 -0.000004260 0.000003954 18 1 0.000000745 -0.000000600 0.000001784 19 8 0.000042467 -0.000026865 -0.000004655 20 8 -0.000058566 0.000027819 0.000036850 21 8 0.000008233 0.000008886 0.000016419 22 8 0.000000986 -0.000037201 -0.000020438 23 1 -0.000016812 0.000015134 0.000002373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058566 RMS 0.000013827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073427 RMS 0.000009787 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= -1.79D-07 DEPred=-2.19D-07 R= 8.17D-01 Trust test= 8.17D-01 RLast= 5.66D-03 DXMaxT set to 4.82D-01 ITU= 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00227 0.00294 0.00383 0.00403 0.00416 Eigenvalues --- 0.00564 0.00709 0.01105 0.03247 0.03918 Eigenvalues --- 0.04265 0.04747 0.05229 0.05521 0.05602 Eigenvalues --- 0.05653 0.05721 0.05745 0.05753 0.06365 Eigenvalues --- 0.07525 0.08278 0.09042 0.12722 0.15741 Eigenvalues --- 0.15940 0.15969 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16095 0.16108 0.16374 0.16630 Eigenvalues --- 0.17172 0.18045 0.19964 0.24103 0.24713 Eigenvalues --- 0.27635 0.29248 0.29630 0.29720 0.30606 Eigenvalues --- 0.31224 0.33808 0.33978 0.34043 0.34066 Eigenvalues --- 0.34118 0.34148 0.34215 0.34262 0.34334 Eigenvalues --- 0.34467 0.34669 0.34904 0.36073 0.37550 Eigenvalues --- 0.42428 0.50403 0.56815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.93457973D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06600 -0.05105 -0.01217 -0.00610 0.00332 Iteration 1 RMS(Cart)= 0.00055082 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05653 0.00000 -0.00001 0.00000 -0.00001 2.05652 R2 2.05729 0.00000 -0.00001 -0.00001 -0.00002 2.05726 R3 2.05569 0.00000 -0.00001 0.00000 -0.00001 2.05568 R4 2.86773 0.00001 0.00000 0.00006 0.00006 2.86779 R5 2.88386 0.00000 0.00000 0.00001 0.00001 2.88387 R6 2.87069 0.00001 0.00000 0.00003 0.00003 2.87072 R7 2.80227 -0.00003 -0.00001 -0.00016 -0.00018 2.80210 R8 2.06167 0.00000 -0.00001 0.00000 -0.00001 2.06166 R9 2.06358 0.00000 -0.00001 0.00000 -0.00001 2.06357 R10 2.88172 0.00000 0.00000 -0.00002 -0.00001 2.88171 R11 2.06772 0.00000 -0.00001 -0.00001 -0.00003 2.06770 R12 2.86644 0.00000 -0.00001 0.00000 -0.00001 2.86643 R13 2.70059 0.00001 -0.00001 0.00004 0.00003 2.70061 R14 2.05999 0.00000 -0.00001 0.00000 -0.00001 2.05998 R15 2.06134 0.00000 -0.00001 0.00000 -0.00001 2.06133 R16 2.05546 -0.00001 -0.00001 -0.00002 -0.00003 2.05542 R17 2.05903 0.00000 -0.00001 -0.00001 -0.00002 2.05902 R18 2.05941 0.00000 -0.00001 -0.00002 -0.00003 2.05939 R19 2.05648 0.00000 -0.00001 0.00000 -0.00001 2.05647 R20 2.45132 -0.00007 -0.00001 -0.00010 -0.00010 2.45122 R21 2.68917 0.00003 -0.00001 0.00004 0.00003 2.68920 R22 1.81905 -0.00002 -0.00002 -0.00006 -0.00008 1.81897 A1 1.88778 0.00000 0.00000 0.00006 0.00006 1.88784 A2 1.89775 -0.00001 -0.00001 -0.00015 -0.00016 1.89759 A3 1.94084 0.00000 0.00001 -0.00003 -0.00002 1.94082 A4 1.90639 -0.00001 0.00000 0.00000 0.00000 1.90639 A5 1.91075 0.00000 0.00000 0.00001 0.00001 1.91076 A6 1.91975 0.00001 0.00000 0.00010 0.00011 1.91986 A7 2.00141 0.00000 0.00000 -0.00002 -0.00002 2.00138 A8 1.95088 0.00000 0.00000 0.00000 0.00000 1.95088 A9 1.89464 0.00000 0.00000 0.00003 0.00003 1.89467 A10 1.93280 0.00000 -0.00001 0.00001 0.00001 1.93281 A11 1.79131 0.00000 0.00000 -0.00002 -0.00002 1.79129 A12 1.88207 0.00000 0.00001 -0.00001 0.00000 1.88208 A13 1.87915 0.00000 -0.00001 0.00003 0.00003 1.87918 A14 1.89413 0.00000 0.00000 -0.00002 -0.00002 1.89410 A15 2.04034 0.00000 0.00001 0.00001 0.00002 2.04037 A16 1.86062 0.00000 -0.00001 -0.00002 -0.00003 1.86059 A17 1.89339 0.00000 0.00000 0.00003 0.00003 1.89342 A18 1.88852 0.00000 -0.00001 -0.00002 -0.00003 1.88849 A19 1.92620 0.00000 0.00000 -0.00002 -0.00002 1.92618 A20 1.95984 -0.00002 0.00001 -0.00008 -0.00007 1.95977 A21 1.82649 0.00001 0.00001 0.00001 0.00002 1.82651 A22 1.91687 0.00001 0.00000 0.00004 0.00004 1.91691 A23 1.89141 0.00000 -0.00002 0.00000 -0.00002 1.89139 A24 1.94038 0.00001 0.00000 0.00005 0.00005 1.94043 A25 1.91995 0.00000 -0.00001 0.00000 -0.00001 1.91994 A26 1.92626 0.00000 -0.00001 0.00002 0.00001 1.92626 A27 1.92758 0.00000 0.00001 0.00001 0.00003 1.92760 A28 1.89803 0.00000 0.00000 -0.00002 -0.00002 1.89800 A29 1.89351 0.00000 0.00000 -0.00002 -0.00002 1.89349 A30 1.89785 0.00000 0.00000 0.00001 0.00001 1.89786 A31 1.91170 0.00000 -0.00001 -0.00001 -0.00001 1.91169 A32 1.93611 0.00000 0.00000 0.00004 0.00004 1.93615 A33 1.92332 0.00000 0.00000 -0.00001 -0.00001 1.92331 A34 1.89537 0.00000 0.00000 0.00000 0.00000 1.89537 A35 1.89591 0.00000 0.00000 -0.00003 -0.00003 1.89588 A36 1.90076 0.00000 0.00000 0.00001 0.00001 1.90077 A37 1.98039 -0.00003 0.00002 -0.00012 -0.00010 1.98029 A38 1.89218 0.00002 -0.00001 0.00003 0.00002 1.89220 A39 1.76964 0.00002 -0.00001 0.00007 0.00006 1.76969 D1 1.04917 0.00000 0.00011 0.00098 0.00108 1.05025 D2 -3.01572 0.00001 0.00009 0.00098 0.00107 -3.01464 D3 -0.94199 0.00001 0.00010 0.00100 0.00110 -0.94089 D4 -1.03582 0.00000 0.00010 0.00092 0.00102 -1.03480 D5 1.18248 0.00000 0.00009 0.00092 0.00101 1.18349 D6 -3.02698 0.00000 0.00010 0.00094 0.00103 -3.02595 D7 -3.13069 0.00000 0.00010 0.00084 0.00094 -3.12975 D8 -0.91239 0.00000 0.00009 0.00085 0.00093 -0.91146 D9 1.16134 0.00000 0.00010 0.00086 0.00096 1.16229 D10 -3.00014 0.00000 -0.00003 0.00041 0.00038 -2.99977 D11 1.27544 0.00000 -0.00002 0.00043 0.00041 1.27584 D12 -0.86518 0.00000 -0.00002 0.00047 0.00045 -0.86473 D13 1.05553 0.00000 -0.00002 0.00041 0.00039 1.05591 D14 -0.95208 0.00000 -0.00001 0.00043 0.00042 -0.95166 D15 -3.09270 0.00000 -0.00001 0.00047 0.00046 -3.09223 D16 -0.94928 0.00000 -0.00003 0.00042 0.00039 -0.94889 D17 -2.95689 0.00000 -0.00002 0.00044 0.00042 -2.95646 D18 1.18568 0.00000 -0.00002 0.00049 0.00047 1.18615 D19 -1.06015 0.00000 0.00004 0.00044 0.00047 -1.05968 D20 3.13099 0.00000 0.00004 0.00042 0.00046 3.13144 D21 1.02461 0.00000 0.00003 0.00039 0.00042 1.02504 D22 1.19471 0.00000 0.00003 0.00042 0.00045 1.19516 D23 -0.89734 0.00000 0.00003 0.00040 0.00043 -0.89691 D24 -3.00371 0.00000 0.00002 0.00038 0.00040 -3.00331 D25 -3.14132 0.00000 0.00003 0.00040 0.00043 -3.14089 D26 1.04982 0.00000 0.00003 0.00038 0.00041 1.05023 D27 -1.05655 0.00000 0.00003 0.00035 0.00038 -1.05617 D28 -0.99832 0.00000 0.00012 0.00011 0.00023 -0.99809 D29 -3.12357 0.00000 0.00012 0.00013 0.00025 -3.12332 D30 1.11826 0.00000 0.00012 0.00013 0.00025 1.11851 D31 -0.55414 0.00000 -0.00001 0.00012 0.00012 -0.55402 D32 -2.69917 0.00000 -0.00002 0.00015 0.00013 -2.69904 D33 1.47725 0.00000 -0.00003 0.00012 0.00010 1.47734 D34 1.57342 0.00000 0.00000 0.00019 0.00019 1.57361 D35 -0.57161 0.00000 -0.00001 0.00022 0.00021 -0.57140 D36 -2.67838 0.00000 -0.00002 0.00019 0.00017 -2.67821 D37 -2.69766 0.00000 -0.00001 0.00017 0.00016 -2.69750 D38 1.44050 0.00000 -0.00002 0.00019 0.00017 1.44067 D39 -0.66627 0.00000 -0.00003 0.00017 0.00014 -0.66613 D40 1.16241 0.00000 0.00001 -0.00005 -0.00003 1.16238 D41 -0.93201 0.00000 0.00002 -0.00003 0.00000 -0.93201 D42 -3.03112 0.00000 0.00001 -0.00006 -0.00004 -3.03116 D43 -0.98786 0.00000 0.00000 0.00001 0.00001 -0.98785 D44 -3.08228 0.00000 0.00001 0.00003 0.00004 -3.08224 D45 1.10179 0.00000 0.00000 0.00000 0.00000 1.10180 D46 -3.08104 0.00000 0.00003 -0.00005 -0.00002 -3.08107 D47 1.10772 0.00000 0.00004 -0.00003 0.00001 1.10773 D48 -0.99139 0.00000 0.00003 -0.00006 -0.00003 -0.99142 D49 -2.98192 0.00000 0.00003 0.00035 0.00039 -2.98153 D50 -0.92661 0.00000 0.00003 0.00034 0.00037 -0.92625 D51 1.18162 0.00001 0.00002 0.00042 0.00043 1.18205 D52 1.86852 0.00000 -0.00003 0.00044 0.00041 1.86892 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002453 0.001800 NO RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-3.423832D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.293702 -1.812155 -0.422904 2 6 0 1.015310 -1.519067 0.337160 3 1 0 0.642226 -1.849914 1.304901 4 1 0 1.961509 -2.014058 0.129697 5 6 0 1.210297 -0.014215 0.357541 6 6 0 -0.053072 0.787801 0.656846 7 1 0 0.179315 1.842238 0.500635 8 1 0 -0.292956 0.674743 1.716148 9 6 0 -1.298021 0.441949 -0.153039 10 1 0 -1.018381 0.104088 -1.155474 11 6 0 -2.261516 1.609171 -0.253545 12 1 0 -1.814890 2.411929 -0.840413 13 1 0 -2.499381 1.991712 0.739904 14 1 0 -3.184299 1.299367 -0.738878 15 6 0 2.340199 0.395152 1.286767 16 1 0 2.109379 0.077189 2.303042 17 1 0 2.474883 1.476572 1.283101 18 1 0 3.270630 -0.077104 0.977692 19 8 0 1.562681 0.434540 -1.011093 20 8 0 2.619237 -0.146592 -1.489131 21 8 0 -1.888986 -0.656797 0.543991 22 8 0 -2.940132 -1.184387 -0.257165 23 1 0 -2.549877 -2.009074 -0.563936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088263 0.000000 3 H 1.763011 1.088657 0.000000 4 H 1.768535 1.087819 1.774416 0.000000 5 C 2.163754 1.517568 2.142425 2.148395 0.000000 6 C 2.836527 2.562280 2.803740 3.490965 1.526079 7 H 3.771021 3.467561 3.806983 4.264367 2.128337 8 H 3.332322 2.902752 2.723524 3.850855 2.140151 9 C 2.772615 3.072031 3.338081 4.091020 2.600084 10 H 2.435202 2.999747 3.553757 3.875301 2.696334 11 C 4.273557 4.568631 4.777629 5.577509 3.881017 12 H 4.739552 4.984921 5.366852 5.898446 4.058698 13 H 4.860333 4.984057 4.994698 6.026449 4.234579 14 H 4.677382 5.170894 5.360719 6.181630 4.715943 15 C 3.461695 2.514223 2.814918 2.699353 1.519118 16 H 3.781149 2.758571 2.619647 3.019703 2.145152 17 H 4.299271 3.463959 3.797975 3.711925 2.162934 18 H 3.719432 2.752455 3.187229 2.486902 2.152559 19 O 2.646491 2.435976 3.380798 2.730586 1.482806 20 O 3.052713 2.791345 3.823152 2.557467 2.326550 21 O 2.652144 3.036647 2.899923 4.103671 3.170684 22 O 3.298370 4.013820 3.964375 4.986392 4.355827 23 H 2.853876 3.709802 3.702351 4.564401 4.355168 6 7 8 9 10 6 C 0.000000 7 H 1.090983 0.000000 8 H 1.091992 1.750301 0.000000 9 C 1.524934 2.137901 2.134996 0.000000 10 H 2.164206 2.682972 3.016305 1.094177 0.000000 11 C 2.526001 2.565300 2.937358 1.516849 2.150380 12 H 2.825522 2.469779 3.445301 2.149525 2.461670 13 H 2.727769 2.693511 2.748776 2.154618 3.057604 14 H 3.466169 3.625604 3.844109 2.153235 2.508674 15 C 2.505737 2.716888 2.682545 3.913039 4.162850 16 H 2.809115 3.176353 2.544156 4.216131 4.663147 17 H 2.693912 2.452672 2.914000 4.167463 4.475853 18 H 3.449348 3.669835 3.716146 4.735033 4.793625 19 O 2.348930 2.486089 3.307405 2.986625 2.606133 20 O 3.552400 3.723955 4.407865 4.180482 3.661480 21 O 2.338841 3.244214 2.386265 1.429102 2.055499 22 O 3.613869 4.411991 3.789177 2.313512 2.481985 23 H 3.942949 4.838843 4.182744 2.782713 2.675976 11 12 13 14 15 11 C 0.000000 12 H 1.090096 0.000000 13 H 1.090806 1.772713 0.000000 14 H 1.087684 1.767310 1.770664 0.000000 15 C 5.002217 5.084982 5.125387 5.953228 0.000000 16 H 5.290352 5.543664 5.229672 6.226558 1.089584 17 H 4.981198 4.877126 5.030281 6.012167 1.089781 18 H 5.913045 5.946705 6.134294 6.819633 1.088235 19 O 4.071623 3.917548 4.689469 4.832789 2.426158 20 O 5.332085 5.160266 5.978394 6.027828 2.841999 21 O 2.430936 3.367364 2.724989 2.673979 4.420896 22 O 2.874804 3.813113 3.357977 2.541790 5.723684 23 H 3.642965 4.490202 4.208187 3.373260 5.754845 16 17 18 19 20 16 H 0.000000 17 H 1.769787 0.000000 18 H 1.768859 1.772117 0.000000 19 O 3.377879 2.679789 2.670980 0.000000 20 O 3.832833 3.215707 2.552324 1.297130 0.000000 21 O 4.429438 4.913339 5.210161 3.939963 4.971717 22 O 5.800327 6.226998 6.428414 4.844033 5.788034 23 H 5.854974 6.388230 6.323561 4.804616 5.571765 21 22 23 21 O 0.000000 22 O 1.423063 0.000000 23 H 1.868938 0.962558 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 -0.293621 1.805454 -0.455296 2 6 0 -1.008336 1.523655 0.315474 3 1 0 -0.625431 1.866618 1.275128 4 1 0 -1.955710 2.017470 0.110587 5 6 0 -1.205485 0.019537 0.357622 6 6 0 0.059445 -0.780603 0.655352 7 1 0 -0.176093 -1.836614 0.515335 8 1 0 0.309697 -0.653975 1.710712 9 6 0 1.297080 -0.447592 -0.170959 10 1 0 1.008332 -0.122523 -1.175040 11 6 0 2.257725 -1.617676 -0.265277 12 1 0 1.804207 -2.427353 -0.837163 13 1 0 2.504544 -1.987469 0.730811 14 1 0 3.176279 -1.315877 -0.763508 15 6 0 -2.327028 -0.375603 1.302991 16 1 0 -2.085933 -0.044640 2.312710 17 1 0 -2.463442 -1.456746 1.314918 18 1 0 -3.259649 0.094112 0.996654 19 8 0 -1.571737 -0.446653 -1.001511 20 8 0 -2.631932 0.129912 -1.477017 21 8 0 1.896457 0.659256 0.505773 22 8 0 2.940668 1.174433 -0.312350 23 1 0 2.548774 1.995660 -0.626233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1273704 0.7453032 0.7102881 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 600.0373028880 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 = 600.0217805313 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000135 -0.000025 0.000017 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185586802 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000573 0.000000308 -0.000009688 2 6 -0.000002113 0.000004732 0.000012365 3 1 -0.000000174 -0.000001479 0.000003029 4 1 0.000003357 -0.000004080 -0.000002657 5 6 -0.000007723 0.000007592 -0.000006651 6 6 0.000000004 -0.000001868 0.000005677 7 1 0.000001667 0.000001970 0.000001336 8 1 -0.000001556 0.000000344 0.000008060 9 6 0.000005573 -0.000008738 -0.000003444 10 1 -0.000001546 0.000001496 -0.000003790 11 6 0.000003107 -0.000006080 0.000003998 12 1 0.000002200 0.000005656 -0.000002276 13 1 -0.000001822 0.000001384 0.000004486 14 1 -0.000005466 -0.000001125 -0.000003529 15 6 -0.000005238 -0.000002912 -0.000002210 16 1 -0.000000247 -0.000003591 0.000006788 17 1 -0.000001195 0.000004703 0.000001549 18 1 0.000002430 -0.000003008 -0.000001532 19 8 0.000016213 -0.000008326 -0.000005260 20 8 -0.000006524 0.000008339 -0.000003104 21 8 0.000008907 0.000005716 0.000007492 22 8 -0.000019556 0.000015086 -0.000004453 23 1 0.000010275 -0.000016119 -0.000006184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019556 RMS 0.000006292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019534 RMS 0.000003886 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= -5.42D-08 DEPred=-3.42D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 3.71D-03 DXMaxT set to 4.82D-01 ITU= 0 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00189 0.00292 0.00381 0.00402 0.00412 Eigenvalues --- 0.00555 0.00707 0.01112 0.03270 0.03931 Eigenvalues --- 0.04272 0.04756 0.05247 0.05460 0.05604 Eigenvalues --- 0.05651 0.05724 0.05745 0.05752 0.06368 Eigenvalues --- 0.07596 0.08258 0.09043 0.12708 0.15622 Eigenvalues --- 0.15868 0.15986 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16096 0.16156 0.16452 0.16652 Eigenvalues --- 0.17229 0.18094 0.19878 0.24094 0.24904 Eigenvalues --- 0.27989 0.29163 0.29665 0.29775 0.30494 Eigenvalues --- 0.32352 0.33787 0.33985 0.34036 0.34068 Eigenvalues --- 0.34119 0.34158 0.34235 0.34279 0.34342 Eigenvalues --- 0.34513 0.34752 0.35670 0.36110 0.37653 Eigenvalues --- 0.41708 0.53143 0.57137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.03866378D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01938 0.01237 -0.00992 -0.01320 -0.00864 Iteration 1 RMS(Cart)= 0.00013586 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05652 0.00001 0.00000 0.00002 0.00002 2.05654 R2 2.05726 0.00000 0.00000 0.00001 0.00001 2.05727 R3 2.05568 0.00001 0.00000 0.00002 0.00001 2.05569 R4 2.86779 0.00000 0.00000 0.00001 0.00001 2.86780 R5 2.88387 0.00000 0.00000 0.00000 0.00000 2.88387 R6 2.87072 0.00000 0.00000 0.00000 0.00000 2.87071 R7 2.80210 0.00001 -0.00001 0.00001 0.00000 2.80210 R8 2.06166 0.00000 0.00000 0.00001 0.00000 2.06166 R9 2.06357 0.00001 0.00000 0.00002 0.00002 2.06358 R10 2.88171 0.00000 0.00000 0.00001 0.00001 2.88171 R11 2.06770 0.00000 0.00000 0.00001 0.00000 2.06770 R12 2.86643 0.00000 -0.00001 0.00000 0.00000 2.86643 R13 2.70061 0.00000 0.00000 -0.00001 0.00000 2.70061 R14 2.05998 0.00001 0.00000 0.00002 0.00001 2.06000 R15 2.06133 0.00000 0.00000 0.00001 0.00001 2.06133 R16 2.05542 0.00001 0.00000 0.00002 0.00001 2.05544 R17 2.05902 0.00001 0.00000 0.00002 0.00001 2.05903 R18 2.05939 0.00001 0.00000 0.00001 0.00001 2.05940 R19 2.05647 0.00000 0.00000 0.00001 0.00001 2.05647 R20 2.45122 -0.00001 0.00001 -0.00003 -0.00001 2.45121 R21 2.68920 0.00001 0.00000 0.00004 0.00004 2.68924 R22 1.81897 0.00002 -0.00001 0.00003 0.00002 1.81899 A1 1.88784 0.00000 0.00000 0.00004 0.00004 1.88789 A2 1.89759 0.00000 -0.00001 -0.00004 -0.00005 1.89754 A3 1.94082 0.00000 0.00000 -0.00003 -0.00003 1.94079 A4 1.90639 0.00000 0.00001 0.00000 0.00000 1.90640 A5 1.91076 0.00000 0.00000 0.00001 0.00001 1.91077 A6 1.91986 0.00000 0.00000 0.00003 0.00003 1.91989 A7 2.00138 0.00000 0.00000 -0.00002 -0.00003 2.00135 A8 1.95088 0.00000 0.00000 -0.00002 -0.00003 1.95086 A9 1.89467 0.00000 0.00001 0.00002 0.00003 1.89470 A10 1.93281 0.00000 -0.00001 -0.00001 -0.00001 1.93280 A11 1.79129 0.00000 0.00000 0.00003 0.00003 1.79133 A12 1.88208 0.00000 0.00000 0.00001 0.00002 1.88209 A13 1.87918 0.00000 -0.00001 -0.00001 -0.00001 1.87916 A14 1.89410 0.00000 0.00000 0.00002 0.00002 1.89412 A15 2.04037 -0.00001 0.00001 -0.00003 -0.00003 2.04034 A16 1.86059 0.00000 0.00000 -0.00001 -0.00001 1.86058 A17 1.89342 0.00000 0.00000 0.00001 0.00001 1.89342 A18 1.88849 0.00000 0.00000 0.00003 0.00002 1.88851 A19 1.92618 0.00000 0.00000 0.00003 0.00003 1.92621 A20 1.95977 0.00000 0.00000 -0.00001 -0.00001 1.95976 A21 1.82651 0.00000 0.00000 0.00000 0.00001 1.82651 A22 1.91691 0.00000 0.00000 -0.00001 0.00000 1.91690 A23 1.89139 0.00000 -0.00001 0.00002 0.00001 1.89140 A24 1.94043 0.00000 0.00000 -0.00003 -0.00003 1.94040 A25 1.91994 0.00000 0.00000 0.00000 0.00000 1.91994 A26 1.92626 0.00000 0.00000 0.00001 0.00001 1.92627 A27 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A28 1.89800 0.00000 0.00000 -0.00001 0.00000 1.89800 A29 1.89349 0.00000 0.00000 -0.00001 -0.00001 1.89349 A30 1.89786 0.00000 0.00000 0.00000 0.00000 1.89786 A31 1.91169 0.00000 0.00000 0.00001 0.00001 1.91170 A32 1.93615 0.00000 0.00000 0.00000 0.00000 1.93615 A33 1.92331 0.00000 -0.00001 -0.00002 -0.00002 1.92329 A34 1.89537 0.00000 0.00000 0.00000 0.00000 1.89537 A35 1.89588 0.00000 0.00000 -0.00001 -0.00001 1.89587 A36 1.90077 0.00000 0.00000 0.00001 0.00001 1.90078 A37 1.98029 0.00002 0.00000 0.00005 0.00005 1.98034 A38 1.89220 0.00000 0.00000 -0.00004 -0.00003 1.89217 A39 1.76969 0.00000 0.00000 -0.00004 -0.00005 1.76965 D1 1.05025 0.00000 0.00013 0.00028 0.00041 1.05065 D2 -3.01464 0.00000 0.00011 0.00023 0.00034 -3.01430 D3 -0.94089 0.00000 0.00012 0.00024 0.00036 -0.94053 D4 -1.03480 0.00000 0.00012 0.00024 0.00036 -1.03444 D5 1.18349 0.00000 0.00011 0.00019 0.00030 1.18379 D6 -3.02595 0.00000 0.00012 0.00020 0.00032 -3.02563 D7 -3.12975 0.00000 0.00011 0.00022 0.00034 -3.12941 D8 -0.91146 0.00000 0.00010 0.00017 0.00027 -0.91118 D9 1.16229 0.00000 0.00011 0.00018 0.00029 1.16259 D10 -2.99977 0.00000 0.00000 -0.00001 -0.00001 -2.99977 D11 1.27584 0.00000 0.00001 -0.00001 0.00000 1.27584 D12 -0.86473 0.00000 0.00001 -0.00004 -0.00003 -0.86476 D13 1.05591 0.00000 0.00002 0.00005 0.00006 1.05598 D14 -0.95166 0.00000 0.00002 0.00005 0.00007 -0.95159 D15 -3.09223 0.00000 0.00002 0.00002 0.00004 -3.09219 D16 -0.94889 0.00000 0.00001 0.00002 0.00003 -0.94886 D17 -2.95646 0.00000 0.00001 0.00002 0.00004 -2.95642 D18 1.18615 0.00000 0.00001 0.00000 0.00001 1.18616 D19 -1.05968 0.00000 0.00005 0.00019 0.00024 -1.05944 D20 3.13144 0.00000 0.00005 0.00018 0.00022 3.13167 D21 1.02504 0.00000 0.00005 0.00017 0.00022 1.02526 D22 1.19516 0.00000 0.00004 0.00013 0.00017 1.19533 D23 -0.89691 0.00000 0.00004 0.00012 0.00016 -0.89675 D24 -3.00331 0.00000 0.00003 0.00012 0.00015 -3.00316 D25 -3.14089 0.00000 0.00004 0.00017 0.00021 -3.14068 D26 1.05023 0.00000 0.00004 0.00016 0.00020 1.05043 D27 -1.05617 0.00000 0.00004 0.00016 0.00019 -1.05598 D28 -0.99809 0.00000 0.00002 0.00011 0.00013 -0.99797 D29 -3.12332 0.00000 0.00002 0.00011 0.00013 -3.12319 D30 1.11851 0.00000 0.00002 0.00010 0.00012 1.11863 D31 -0.55402 0.00000 0.00000 0.00006 0.00006 -0.55396 D32 -2.69904 0.00000 -0.00001 0.00006 0.00005 -2.69898 D33 1.47734 0.00000 -0.00001 0.00010 0.00009 1.47743 D34 1.57361 0.00000 0.00000 0.00003 0.00003 1.57364 D35 -0.57140 0.00000 -0.00001 0.00003 0.00002 -0.57139 D36 -2.67821 0.00000 -0.00001 0.00007 0.00006 -2.67815 D37 -2.69750 0.00000 -0.00001 0.00004 0.00003 -2.69747 D38 1.44067 0.00000 -0.00001 0.00004 0.00002 1.44070 D39 -0.66613 0.00000 -0.00001 0.00008 0.00006 -0.66607 D40 1.16238 0.00000 0.00003 -0.00005 -0.00003 1.16235 D41 -0.93201 0.00000 0.00003 -0.00005 -0.00003 -0.93204 D42 -3.03116 0.00000 0.00003 -0.00006 -0.00003 -3.03119 D43 -0.98785 0.00000 0.00002 -0.00007 -0.00005 -0.98790 D44 -3.08224 0.00000 0.00002 -0.00007 -0.00005 -3.08229 D45 1.10180 0.00000 0.00002 -0.00008 -0.00006 1.10174 D46 -3.08107 0.00000 0.00003 -0.00008 -0.00004 -3.08111 D47 1.10773 0.00000 0.00003 -0.00008 -0.00004 1.10768 D48 -0.99142 0.00000 0.00003 -0.00008 -0.00005 -0.99147 D49 -2.98153 0.00000 0.00000 0.00000 0.00000 -2.98153 D50 -0.92625 0.00000 0.00000 0.00005 0.00005 -0.92620 D51 1.18205 0.00000 0.00000 0.00003 0.00003 1.18208 D52 1.86892 0.00000 0.00006 0.00011 0.00017 1.86910 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000605 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-4.457973D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5176 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5261 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5191 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4828 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.092 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5249 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0942 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5168 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4291 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0908 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0877 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0898 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0882 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2971 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4231 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9626 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.1654 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7241 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.2008 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.2282 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.4784 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9999 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.6707 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.7774 -DE/DX = 0.0 ! ! A9 A(2,5,19) 108.5566 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.7419 -DE/DX = 0.0 ! ! A11 A(6,5,19) 102.6334 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.835 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.6689 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.5241 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.9043 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.604 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.4849 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.2023 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.3619 -DE/DX = 0.0 ! ! A20 A(6,9,11) 112.2865 -DE/DX = 0.0 ! ! A21 A(6,9,21) 104.6511 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.8307 -DE/DX = 0.0 ! ! A23 A(10,9,21) 108.3685 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.1784 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.0046 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.3668 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.4435 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.7476 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.4892 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.7396 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.5317 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.933 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1977 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5964 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.626 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.9058 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.4622 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.4152 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.396 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 60.1749 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -172.7263 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -53.9091 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -59.2899 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 67.8089 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -173.3739 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -179.3215 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -52.2226 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 66.5946 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -171.874 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 73.1005 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -49.5454 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 60.4995 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -54.526 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -177.1719 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -54.3674 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -169.3929 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 67.9612 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -60.7152 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 179.4185 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 58.7304 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 68.4775 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -51.3889 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -172.0769 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -179.9597 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 60.1739 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.5141 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -57.1865 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -178.9531 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 64.086 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -31.7431 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -154.6433 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 84.6455 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 90.1612 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -32.7391 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -153.4503 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -154.5552 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 82.5445 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -38.1667 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 66.5994 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -53.4005 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -173.6727 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -56.5996 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -176.5996 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 63.1282 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -176.532 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 63.468 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -56.8042 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -170.8293 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -53.07 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 67.7266 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) 107.0814 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.293702 -1.812155 -0.422904 2 6 0 1.015310 -1.519067 0.337160 3 1 0 0.642226 -1.849914 1.304901 4 1 0 1.961509 -2.014058 0.129697 5 6 0 1.210297 -0.014215 0.357541 6 6 0 -0.053072 0.787801 0.656846 7 1 0 0.179315 1.842238 0.500635 8 1 0 -0.292956 0.674743 1.716148 9 6 0 -1.298021 0.441949 -0.153039 10 1 0 -1.018381 0.104088 -1.155474 11 6 0 -2.261516 1.609171 -0.253545 12 1 0 -1.814890 2.411929 -0.840413 13 1 0 -2.499381 1.991712 0.739904 14 1 0 -3.184299 1.299367 -0.738878 15 6 0 2.340199 0.395152 1.286767 16 1 0 2.109379 0.077189 2.303042 17 1 0 2.474883 1.476572 1.283101 18 1 0 3.270630 -0.077104 0.977692 19 8 0 1.562681 0.434540 -1.011093 20 8 0 2.619237 -0.146592 -1.489131 21 8 0 -1.888986 -0.656797 0.543991 22 8 0 -2.940132 -1.184387 -0.257165 23 1 0 -2.549877 -2.009074 -0.563936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088263 0.000000 3 H 1.763011 1.088657 0.000000 4 H 1.768535 1.087819 1.774416 0.000000 5 C 2.163754 1.517568 2.142425 2.148395 0.000000 6 C 2.836527 2.562280 2.803740 3.490965 1.526079 7 H 3.771021 3.467561 3.806983 4.264367 2.128337 8 H 3.332322 2.902752 2.723524 3.850855 2.140151 9 C 2.772615 3.072031 3.338081 4.091020 2.600084 10 H 2.435202 2.999747 3.553757 3.875301 2.696334 11 C 4.273557 4.568631 4.777629 5.577509 3.881017 12 H 4.739552 4.984921 5.366852 5.898446 4.058698 13 H 4.860333 4.984057 4.994698 6.026449 4.234579 14 H 4.677382 5.170894 5.360719 6.181630 4.715943 15 C 3.461695 2.514223 2.814918 2.699353 1.519118 16 H 3.781149 2.758571 2.619647 3.019703 2.145152 17 H 4.299271 3.463959 3.797975 3.711925 2.162934 18 H 3.719432 2.752455 3.187229 2.486902 2.152559 19 O 2.646491 2.435976 3.380798 2.730586 1.482806 20 O 3.052713 2.791345 3.823152 2.557467 2.326550 21 O 2.652144 3.036647 2.899923 4.103671 3.170684 22 O 3.298370 4.013820 3.964375 4.986392 4.355827 23 H 2.853876 3.709802 3.702351 4.564401 4.355168 6 7 8 9 10 6 C 0.000000 7 H 1.090983 0.000000 8 H 1.091992 1.750301 0.000000 9 C 1.524934 2.137901 2.134996 0.000000 10 H 2.164206 2.682972 3.016305 1.094177 0.000000 11 C 2.526001 2.565300 2.937358 1.516849 2.150380 12 H 2.825522 2.469779 3.445301 2.149525 2.461670 13 H 2.727769 2.693511 2.748776 2.154618 3.057604 14 H 3.466169 3.625604 3.844109 2.153235 2.508674 15 C 2.505737 2.716888 2.682545 3.913039 4.162850 16 H 2.809115 3.176353 2.544156 4.216131 4.663147 17 H 2.693912 2.452672 2.914000 4.167463 4.475853 18 H 3.449348 3.669835 3.716146 4.735033 4.793625 19 O 2.348930 2.486089 3.307405 2.986625 2.606133 20 O 3.552400 3.723955 4.407865 4.180482 3.661480 21 O 2.338841 3.244214 2.386265 1.429102 2.055499 22 O 3.613869 4.411991 3.789177 2.313512 2.481985 23 H 3.942949 4.838843 4.182744 2.782713 2.675976 11 12 13 14 15 11 C 0.000000 12 H 1.090096 0.000000 13 H 1.090806 1.772713 0.000000 14 H 1.087684 1.767310 1.770664 0.000000 15 C 5.002217 5.084982 5.125387 5.953228 0.000000 16 H 5.290352 5.543664 5.229672 6.226558 1.089584 17 H 4.981198 4.877126 5.030281 6.012167 1.089781 18 H 5.913045 5.946705 6.134294 6.819633 1.088235 19 O 4.071623 3.917548 4.689469 4.832789 2.426158 20 O 5.332085 5.160266 5.978394 6.027828 2.841999 21 O 2.430936 3.367364 2.724989 2.673979 4.420896 22 O 2.874804 3.813113 3.357977 2.541790 5.723684 23 H 3.642965 4.490202 4.208187 3.373260 5.754845 16 17 18 19 20 16 H 0.000000 17 H 1.769787 0.000000 18 H 1.768859 1.772117 0.000000 19 O 3.377879 2.679789 2.670980 0.000000 20 O 3.832833 3.215707 2.552324 1.297130 0.000000 21 O 4.429438 4.913339 5.210161 3.939963 4.971717 22 O 5.800327 6.226998 6.428414 4.844033 5.788034 23 H 5.854974 6.388230 6.323561 4.804616 5.571765 21 22 23 21 O 0.000000 22 O 1.423063 0.000000 23 H 1.868938 0.962558 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 -0.293621 1.805454 -0.455296 2 6 0 -1.008336 1.523655 0.315474 3 1 0 -0.625431 1.866618 1.275128 4 1 0 -1.955710 2.017470 0.110587 5 6 0 -1.205485 0.019537 0.357622 6 6 0 0.059445 -0.780603 0.655352 7 1 0 -0.176093 -1.836614 0.515335 8 1 0 0.309697 -0.653975 1.710712 9 6 0 1.297080 -0.447592 -0.170959 10 1 0 1.008332 -0.122523 -1.175040 11 6 0 2.257725 -1.617676 -0.265277 12 1 0 1.804207 -2.427353 -0.837163 13 1 0 2.504544 -1.987469 0.730811 14 1 0 3.176279 -1.315877 -0.763508 15 6 0 -2.327028 -0.375603 1.302991 16 1 0 -2.085933 -0.044640 2.312710 17 1 0 -2.463442 -1.456746 1.314918 18 1 0 -3.259649 0.094112 0.996654 19 8 0 -1.571737 -0.446653 -1.001511 20 8 0 -2.631932 0.129912 -1.477017 21 8 0 1.896457 0.659256 0.505773 22 8 0 2.940668 1.174433 -0.312350 23 1 0 2.548774 1.995660 -0.626233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1273704 0.7453032 0.7102881 ********************************************************************** 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 -- -19.36932 -19.31992 -19.31737 -19.31533 -10.36772 Alpha occ. eigenvalues -- -10.34987 -10.30313 -10.28901 -10.28649 -10.27808 Alpha occ. eigenvalues -- -1.30584 -1.24210 -1.02920 -0.99484 -0.89074 Alpha occ. eigenvalues -- -0.86621 -0.80945 -0.80144 -0.70664 -0.67603 Alpha occ. eigenvalues -- -0.63046 -0.60667 -0.60430 -0.59878 -0.58024 Alpha occ. eigenvalues -- -0.54864 -0.53478 -0.51396 -0.50173 -0.49567 Alpha occ. eigenvalues -- -0.48679 -0.48191 -0.47548 -0.47097 -0.45218 Alpha occ. eigenvalues -- -0.43286 -0.42279 -0.39237 -0.36405 -0.36356 Alpha occ. eigenvalues -- -0.35933 Alpha virt. eigenvalues -- 0.02893 0.03199 0.03605 0.04356 0.05005 Alpha virt. eigenvalues -- 0.05213 0.05550 0.05930 0.07008 0.07175 Alpha virt. eigenvalues -- 0.07775 0.08005 0.09139 0.09813 0.09998 Alpha virt. eigenvalues -- 0.10803 0.11083 0.11559 0.12026 0.12223 Alpha virt. eigenvalues -- 0.12701 0.13141 0.13316 0.13567 0.14278 Alpha virt. eigenvalues -- 0.14380 0.14625 0.15183 0.15403 0.16402 Alpha virt. eigenvalues -- 0.16653 0.16804 0.17875 0.18238 0.18413 Alpha virt. eigenvalues -- 0.19177 0.19673 0.19939 0.20439 0.20878 Alpha virt. eigenvalues -- 0.21008 0.21241 0.21760 0.22681 0.22849 Alpha virt. eigenvalues -- 0.23308 0.23613 0.24048 0.24465 0.25070 Alpha virt. eigenvalues -- 0.25530 0.26466 0.26810 0.26843 0.27356 Alpha virt. eigenvalues -- 0.28108 0.28279 0.28735 0.29262 0.29396 Alpha virt. eigenvalues -- 0.29788 0.30743 0.31388 0.31727 0.32228 Alpha virt. eigenvalues -- 0.32680 0.33461 0.33871 0.34512 0.34554 Alpha virt. eigenvalues -- 0.34689 0.35632 0.35770 0.36248 0.36833 Alpha virt. eigenvalues -- 0.37098 0.37644 0.37958 0.38265 0.38818 Alpha virt. eigenvalues -- 0.39151 0.39842 0.39929 0.40267 0.40809 Alpha virt. eigenvalues -- 0.40917 0.41247 0.41444 0.42069 0.42456 Alpha virt. eigenvalues -- 0.42928 0.43329 0.43428 0.44249 0.44780 Alpha virt. eigenvalues -- 0.45090 0.45310 0.45767 0.46162 0.46757 Alpha virt. eigenvalues -- 0.47276 0.47473 0.48029 0.48589 0.48996 Alpha virt. eigenvalues -- 0.49364 0.49986 0.50337 0.50854 0.51087 Alpha virt. eigenvalues -- 0.51849 0.51987 0.52975 0.53647 0.53824 Alpha virt. eigenvalues -- 0.54097 0.54444 0.55110 0.55826 0.56371 Alpha virt. eigenvalues -- 0.56863 0.57172 0.57674 0.58075 0.59014 Alpha virt. eigenvalues -- 0.59850 0.60310 0.60746 0.61238 0.61785 Alpha virt. eigenvalues -- 0.62533 0.63282 0.63681 0.64371 0.64576 Alpha virt. eigenvalues -- 0.65372 0.65698 0.66865 0.67182 0.68269 Alpha virt. eigenvalues -- 0.68833 0.69315 0.69954 0.70343 0.71113 Alpha virt. eigenvalues -- 0.71742 0.72716 0.73357 0.73526 0.74091 Alpha virt. eigenvalues -- 0.74290 0.75112 0.76033 0.76563 0.76834 Alpha virt. eigenvalues -- 0.77803 0.78378 0.79237 0.79596 0.80603 Alpha virt. eigenvalues -- 0.80839 0.81518 0.82018 0.82679 0.82849 Alpha virt. eigenvalues -- 0.83426 0.84388 0.85015 0.85371 0.85689 Alpha virt. eigenvalues -- 0.86247 0.86745 0.87380 0.88091 0.88405 Alpha virt. eigenvalues -- 0.88851 0.89830 0.90467 0.90782 0.91137 Alpha virt. eigenvalues -- 0.91846 0.92069 0.92538 0.92571 0.93351 Alpha virt. eigenvalues -- 0.94478 0.94570 0.95491 0.96159 0.96470 Alpha virt. eigenvalues -- 0.97273 0.97766 0.98331 0.98935 0.99491 Alpha virt. eigenvalues -- 0.99776 1.00771 1.01039 1.01755 1.01952 Alpha virt. eigenvalues -- 1.02254 1.02811 1.03501 1.04469 1.05095 Alpha virt. eigenvalues -- 1.05586 1.05826 1.06667 1.07523 1.07789 Alpha virt. eigenvalues -- 1.08621 1.08740 1.09469 1.10077 1.10848 Alpha virt. eigenvalues -- 1.11380 1.11880 1.13120 1.13434 1.14695 Alpha virt. eigenvalues -- 1.14892 1.15238 1.16074 1.16598 1.17142 Alpha virt. eigenvalues -- 1.18027 1.18404 1.19263 1.19384 1.19986 Alpha virt. eigenvalues -- 1.20759 1.21422 1.21944 1.23042 1.23932 Alpha virt. eigenvalues -- 1.25101 1.25288 1.26389 1.27045 1.27318 Alpha virt. eigenvalues -- 1.28845 1.29115 1.30400 1.31134 1.31827 Alpha virt. eigenvalues -- 1.32215 1.32503 1.33243 1.34770 1.35112 Alpha virt. eigenvalues -- 1.35496 1.35922 1.36707 1.37338 1.37831 Alpha virt. eigenvalues -- 1.39357 1.40063 1.40157 1.41338 1.41978 Alpha virt. eigenvalues -- 1.42666 1.42972 1.43433 1.44192 1.45374 Alpha virt. eigenvalues -- 1.45970 1.46999 1.47498 1.47639 1.49057 Alpha virt. eigenvalues -- 1.49709 1.50663 1.51142 1.51640 1.52405 Alpha virt. eigenvalues -- 1.52660 1.53044 1.54112 1.54316 1.55698 Alpha virt. eigenvalues -- 1.56453 1.56802 1.57606 1.58189 1.58558 Alpha virt. eigenvalues -- 1.59550 1.60056 1.60436 1.60755 1.61568 Alpha virt. eigenvalues -- 1.62055 1.62613 1.62872 1.63875 1.64955 Alpha virt. eigenvalues -- 1.65412 1.65829 1.66605 1.66804 1.67240 Alpha virt. eigenvalues -- 1.68443 1.69255 1.70539 1.71287 1.71691 Alpha virt. eigenvalues -- 1.72077 1.72249 1.73142 1.73886 1.74168 Alpha virt. eigenvalues -- 1.75075 1.76479 1.77324 1.77674 1.78328 Alpha virt. eigenvalues -- 1.79842 1.80273 1.80689 1.81341 1.81924 Alpha virt. eigenvalues -- 1.82778 1.83991 1.84538 1.85036 1.86585 Alpha virt. eigenvalues -- 1.87011 1.87483 1.88347 1.89339 1.90577 Alpha virt. eigenvalues -- 1.91042 1.91275 1.92841 1.93927 1.94584 Alpha virt. eigenvalues -- 1.95462 1.95936 1.96768 1.97099 1.98442 Alpha virt. eigenvalues -- 1.99441 2.00153 2.00882 2.02284 2.03023 Alpha virt. eigenvalues -- 2.03769 2.03898 2.05484 2.06851 2.07403 Alpha virt. eigenvalues -- 2.07666 2.08525 2.09346 2.10403 2.11653 Alpha virt. eigenvalues -- 2.12276 2.13075 2.13860 2.14804 2.15761 Alpha virt. eigenvalues -- 2.16440 2.17003 2.18468 2.19046 2.19583 Alpha virt. eigenvalues -- 2.20568 2.20721 2.22171 2.22991 2.24657 Alpha virt. eigenvalues -- 2.25347 2.26451 2.26772 2.27477 2.28757 Alpha virt. eigenvalues -- 2.29461 2.30254 2.31519 2.32167 2.32463 Alpha virt. eigenvalues -- 2.34312 2.34869 2.37176 2.37982 2.38499 Alpha virt. eigenvalues -- 2.38964 2.40162 2.42082 2.42988 2.44555 Alpha virt. eigenvalues -- 2.45046 2.47691 2.48240 2.48806 2.49821 Alpha virt. eigenvalues -- 2.51780 2.52632 2.53294 2.54914 2.56526 Alpha virt. eigenvalues -- 2.57312 2.58993 2.59307 2.61905 2.62712 Alpha virt. eigenvalues -- 2.63063 2.66486 2.68429 2.68616 2.70417 Alpha virt. eigenvalues -- 2.71769 2.73267 2.74452 2.75933 2.77759 Alpha virt. eigenvalues -- 2.78196 2.78660 2.81159 2.82384 2.83320 Alpha virt. eigenvalues -- 2.87166 2.91152 2.93205 2.94861 2.97668 Alpha virt. eigenvalues -- 2.99405 3.00357 3.01340 3.03002 3.06801 Alpha virt. eigenvalues -- 3.07136 3.08771 3.10149 3.11763 3.14531 Alpha virt. eigenvalues -- 3.15759 3.17067 3.21999 3.22765 3.24863 Alpha virt. eigenvalues -- 3.26225 3.27244 3.28678 3.29247 3.30270 Alpha virt. eigenvalues -- 3.31217 3.32405 3.34088 3.36213 3.37278 Alpha virt. eigenvalues -- 3.38349 3.39840 3.41025 3.43279 3.44523 Alpha virt. eigenvalues -- 3.45069 3.45608 3.46728 3.48746 3.50368 Alpha virt. eigenvalues -- 3.50783 3.52689 3.53316 3.54677 3.55365 Alpha virt. eigenvalues -- 3.56466 3.57361 3.57893 3.58854 3.59337 Alpha virt. eigenvalues -- 3.59848 3.61684 3.62679 3.63446 3.64980 Alpha virt. eigenvalues -- 3.65683 3.66458 3.67704 3.68164 3.70111 Alpha virt. eigenvalues -- 3.72104 3.72846 3.73263 3.73920 3.74351 Alpha virt. eigenvalues -- 3.74998 3.76222 3.77721 3.78795 3.80535 Alpha virt. eigenvalues -- 3.81606 3.82040 3.82441 3.84746 3.85828 Alpha virt. eigenvalues -- 3.87294 3.88215 3.88994 3.91469 3.92315 Alpha virt. eigenvalues -- 3.92618 3.93181 3.94684 3.95783 3.97692 Alpha virt. eigenvalues -- 3.98434 3.98776 4.01078 4.03076 4.03698 Alpha virt. eigenvalues -- 4.04148 4.04799 4.06045 4.06730 4.08054 Alpha virt. eigenvalues -- 4.08959 4.10490 4.11572 4.12204 4.14330 Alpha virt. eigenvalues -- 4.15129 4.16192 4.16672 4.17527 4.18740 Alpha virt. eigenvalues -- 4.19646 4.21391 4.22555 4.24288 4.25417 Alpha virt. eigenvalues -- 4.27109 4.27979 4.29908 4.30359 4.31276 Alpha virt. eigenvalues -- 4.33469 4.34499 4.35406 4.37310 4.38319 Alpha virt. eigenvalues -- 4.39561 4.41322 4.42883 4.43724 4.46154 Alpha virt. eigenvalues -- 4.47264 4.48321 4.49617 4.51551 4.52111 Alpha virt. eigenvalues -- 4.54047 4.56077 4.57126 4.57816 4.58520 Alpha virt. eigenvalues -- 4.59061 4.60307 4.62021 4.62660 4.64199 Alpha virt. eigenvalues -- 4.66166 4.66592 4.67411 4.68332 4.69809 Alpha virt. eigenvalues -- 4.71056 4.73079 4.73829 4.74996 4.76901 Alpha virt. eigenvalues -- 4.78054 4.78457 4.79642 4.80558 4.82306 Alpha virt. eigenvalues -- 4.84080 4.85449 4.88531 4.89907 4.90889 Alpha virt. eigenvalues -- 4.92393 4.93876 4.97128 4.97919 4.99379 Alpha virt. eigenvalues -- 5.00262 5.01972 5.04432 5.05551 5.05816 Alpha virt. eigenvalues -- 5.08425 5.10168 5.10890 5.11295 5.12388 Alpha virt. eigenvalues -- 5.13324 5.14533 5.16060 5.17597 5.19197 Alpha virt. eigenvalues -- 5.20766 5.21491 5.22063 5.23701 5.25759 Alpha virt. eigenvalues -- 5.25992 5.26369 5.27671 5.29009 5.29956 Alpha virt. eigenvalues -- 5.31949 5.33669 5.35165 5.37790 5.40177 Alpha virt. eigenvalues -- 5.40381 5.43918 5.44607 5.48128 5.49165 Alpha virt. eigenvalues -- 5.52138 5.53377 5.54309 5.56891 5.59501 Alpha virt. eigenvalues -- 5.59978 5.62986 5.65122 5.65688 5.68776 Alpha virt. eigenvalues -- 5.74911 5.78809 5.81513 5.82737 5.83874 Alpha virt. eigenvalues -- 5.85941 5.88607 5.90874 5.91368 5.93970 Alpha virt. eigenvalues -- 5.94279 5.96082 5.97138 6.00454 6.05410 Alpha virt. eigenvalues -- 6.06098 6.07264 6.08260 6.08636 6.12669 Alpha virt. eigenvalues -- 6.16696 6.18066 6.26383 6.27732 6.29052 Alpha virt. eigenvalues -- 6.30850 6.32322 6.35615 6.41716 6.46828 Alpha virt. eigenvalues -- 6.48095 6.48835 6.50854 6.52690 6.58610 Alpha virt. eigenvalues -- 6.59258 6.61072 6.63276 6.64846 6.66285 Alpha virt. eigenvalues -- 6.66696 6.70158 6.71671 6.73415 6.75230 Alpha virt. eigenvalues -- 6.78284 6.80928 6.83339 6.84515 6.85073 Alpha virt. eigenvalues -- 6.91970 6.93246 6.95846 6.96465 7.00547 Alpha virt. eigenvalues -- 7.02448 7.05588 7.07982 7.10472 7.14349 Alpha virt. eigenvalues -- 7.20181 7.22101 7.23795 7.29104 7.29464 Alpha virt. eigenvalues -- 7.36492 7.37427 7.43467 7.48982 7.52235 Alpha virt. eigenvalues -- 7.63626 7.73177 7.81970 7.86646 8.02425 Alpha virt. eigenvalues -- 8.23276 8.38084 8.41203 13.73176 15.22523 Alpha virt. eigenvalues -- 15.66816 15.97537 17.66366 17.84121 17.99184 Alpha virt. eigenvalues -- 18.56504 18.69402 19.79819 Beta occ. eigenvalues -- -19.36029 -19.31736 -19.31533 -19.30317 -10.36806 Beta occ. eigenvalues -- -10.34985 -10.30313 -10.28880 -10.28631 -10.27808 Beta occ. eigenvalues -- -1.27716 -1.24208 -1.02847 -0.97453 -0.87366 Beta occ. eigenvalues -- -0.86225 -0.80824 -0.80072 -0.70536 -0.66639 Beta occ. eigenvalues -- -0.63001 -0.60181 -0.60019 -0.57394 -0.56042 Beta occ. eigenvalues -- -0.54071 -0.52211 -0.50716 -0.49989 -0.49163 Beta occ. eigenvalues -- -0.48542 -0.47449 -0.47071 -0.46765 -0.44392 Beta occ. eigenvalues -- -0.42982 -0.41695 -0.39234 -0.36183 -0.34453 Beta virt. eigenvalues -- -0.02891 0.02907 0.03218 0.03618 0.04374 Beta virt. eigenvalues -- 0.05011 0.05245 0.05563 0.05980 0.07047 Beta virt. eigenvalues -- 0.07201 0.07787 0.08007 0.09167 0.09856 Beta virt. eigenvalues -- 0.10016 0.10830 0.11096 0.11645 0.12069 Beta virt. eigenvalues -- 0.12312 0.12722 0.13243 0.13336 0.13587 Beta virt. eigenvalues -- 0.14339 0.14447 0.14682 0.15211 0.15420 Beta virt. eigenvalues -- 0.16443 0.16674 0.16826 0.17989 0.18311 Beta virt. eigenvalues -- 0.18527 0.19215 0.19919 0.20007 0.20547 Beta virt. eigenvalues -- 0.20933 0.21078 0.21284 0.21946 0.22711 Beta virt. eigenvalues -- 0.22940 0.23421 0.23713 0.24112 0.24585 Beta virt. eigenvalues -- 0.25359 0.25627 0.26556 0.26864 0.27011 Beta virt. eigenvalues -- 0.27428 0.28130 0.28426 0.28838 0.29344 Beta virt. eigenvalues -- 0.29501 0.30133 0.30790 0.31581 0.31861 Beta virt. eigenvalues -- 0.32294 0.32709 0.33488 0.33902 0.34543 Beta virt. eigenvalues -- 0.34626 0.34767 0.35664 0.35785 0.36260 Beta virt. eigenvalues -- 0.36879 0.37123 0.37689 0.37993 0.38268 Beta virt. eigenvalues -- 0.38847 0.39155 0.39849 0.39943 0.40283 Beta virt. eigenvalues -- 0.40825 0.40967 0.41264 0.41463 0.42163 Beta virt. eigenvalues -- 0.42489 0.43022 0.43351 0.43470 0.44299 Beta virt. eigenvalues -- 0.44789 0.45109 0.45321 0.45784 0.46206 Beta virt. eigenvalues -- 0.46827 0.47304 0.47524 0.48033 0.48589 Beta virt. eigenvalues -- 0.49006 0.49369 0.50007 0.50405 0.50863 Beta virt. eigenvalues -- 0.51098 0.51890 0.52033 0.53010 0.53654 Beta virt. eigenvalues -- 0.53851 0.54131 0.54483 0.55139 0.55852 Beta virt. eigenvalues -- 0.56393 0.56874 0.57194 0.57693 0.58154 Beta virt. eigenvalues -- 0.59060 0.59881 0.60328 0.60784 0.61256 Beta virt. eigenvalues -- 0.61856 0.62546 0.63311 0.63787 0.64399 Beta virt. eigenvalues -- 0.64588 0.65405 0.65726 0.66958 0.67198 Beta virt. eigenvalues -- 0.68319 0.68891 0.69374 0.70069 0.70615 Beta virt. eigenvalues -- 0.71150 0.71767 0.72737 0.73452 0.73625 Beta virt. eigenvalues -- 0.74226 0.74338 0.75118 0.76066 0.76609 Beta virt. eigenvalues -- 0.76900 0.77929 0.78440 0.79280 0.79659 Beta virt. eigenvalues -- 0.80781 0.80950 0.81611 0.82112 0.82710 Beta virt. eigenvalues -- 0.83048 0.83493 0.84425 0.85037 0.85392 Beta virt. eigenvalues -- 0.85746 0.86314 0.86834 0.87419 0.88206 Beta virt. eigenvalues -- 0.88452 0.88923 0.89899 0.90501 0.90846 Beta virt. eigenvalues -- 0.91218 0.91875 0.92124 0.92577 0.92623 Beta virt. eigenvalues -- 0.93442 0.94521 0.94639 0.95533 0.96231 Beta virt. eigenvalues -- 0.96578 0.97337 0.97826 0.98445 0.98947 Beta virt. eigenvalues -- 0.99537 0.99911 1.00822 1.01154 1.01783 Beta virt. eigenvalues -- 1.02036 1.02371 1.02908 1.03559 1.04604 Beta virt. eigenvalues -- 1.05216 1.05681 1.05846 1.06768 1.07600 Beta virt. eigenvalues -- 1.07897 1.08655 1.08759 1.09518 1.10180 Beta virt. eigenvalues -- 1.10898 1.11404 1.11899 1.13174 1.13484 Beta virt. eigenvalues -- 1.14697 1.14952 1.15250 1.16108 1.16609 Beta virt. eigenvalues -- 1.17159 1.18092 1.18424 1.19302 1.19409 Beta virt. eigenvalues -- 1.20034 1.20790 1.21439 1.21983 1.23065 Beta virt. eigenvalues -- 1.24005 1.25125 1.25314 1.26463 1.27067 Beta virt. eigenvalues -- 1.27358 1.28868 1.29171 1.30449 1.31175 Beta virt. eigenvalues -- 1.31900 1.32224 1.32560 1.33284 1.34874 Beta virt. eigenvalues -- 1.35157 1.35528 1.35971 1.36770 1.37374 Beta virt. eigenvalues -- 1.37933 1.39512 1.40129 1.40379 1.41413 Beta virt. eigenvalues -- 1.42052 1.42745 1.43026 1.43494 1.44353 Beta virt. eigenvalues -- 1.45487 1.46066 1.47085 1.47586 1.47715 Beta virt. eigenvalues -- 1.49125 1.49739 1.50699 1.51221 1.51743 Beta virt. eigenvalues -- 1.52565 1.52893 1.53127 1.54207 1.54476 Beta virt. eigenvalues -- 1.55734 1.56530 1.56889 1.57642 1.58219 Beta virt. eigenvalues -- 1.58604 1.59573 1.60109 1.60483 1.60848 Beta virt. eigenvalues -- 1.61597 1.62118 1.62646 1.62957 1.63941 Beta virt. eigenvalues -- 1.65067 1.65450 1.65940 1.66661 1.66872 Beta virt. eigenvalues -- 1.67278 1.68495 1.69316 1.70588 1.71300 Beta virt. eigenvalues -- 1.71768 1.72174 1.72422 1.73197 1.73943 Beta virt. eigenvalues -- 1.74264 1.75150 1.76546 1.77385 1.77734 Beta virt. eigenvalues -- 1.78458 1.79987 1.80306 1.80720 1.81436 Beta virt. eigenvalues -- 1.81976 1.82872 1.84067 1.84568 1.85133 Beta virt. eigenvalues -- 1.86684 1.87107 1.87621 1.88396 1.89459 Beta virt. eigenvalues -- 1.90626 1.91123 1.91315 1.92914 1.94065 Beta virt. eigenvalues -- 1.94725 1.95659 1.95986 1.96897 1.97214 Beta virt. eigenvalues -- 1.98621 1.99606 2.00278 2.00950 2.02487 Beta virt. eigenvalues -- 2.03156 2.03878 2.04080 2.05567 2.06905 Beta virt. eigenvalues -- 2.07529 2.07780 2.08728 2.09430 2.10925 Beta virt. eigenvalues -- 2.11814 2.12391 2.13274 2.13959 2.15132 Beta virt. eigenvalues -- 2.15857 2.16718 2.17440 2.18668 2.19116 Beta virt. eigenvalues -- 2.19801 2.20802 2.21453 2.22804 2.23302 Beta virt. eigenvalues -- 2.25001 2.25751 2.26689 2.26899 2.27705 Beta virt. eigenvalues -- 2.29087 2.29681 2.30333 2.31749 2.32320 Beta virt. eigenvalues -- 2.32917 2.34684 2.35351 2.37335 2.38357 Beta virt. eigenvalues -- 2.38720 2.39219 2.40248 2.42370 2.43066 Beta virt. eigenvalues -- 2.44745 2.45295 2.47884 2.48376 2.49137 Beta virt. eigenvalues -- 2.49935 2.52029 2.52710 2.53440 2.55001 Beta virt. eigenvalues -- 2.56798 2.57689 2.59230 2.59442 2.62537 Beta virt. eigenvalues -- 2.62865 2.63468 2.66546 2.68550 2.69041 Beta virt. eigenvalues -- 2.70707 2.71964 2.73375 2.74671 2.76119 Beta virt. eigenvalues -- 2.77839 2.78408 2.78752 2.81539 2.82716 Beta virt. eigenvalues -- 2.83487 2.87277 2.91198 2.93363 2.95022 Beta virt. eigenvalues -- 2.98100 2.99723 3.00468 3.01844 3.03205 Beta virt. eigenvalues -- 3.06999 3.07361 3.08863 3.10240 3.12015 Beta virt. eigenvalues -- 3.14657 3.15896 3.17314 3.22059 3.22986 Beta virt. eigenvalues -- 3.25160 3.26377 3.27445 3.28732 3.29439 Beta virt. eigenvalues -- 3.30449 3.31427 3.32629 3.34212 3.36436 Beta virt. eigenvalues -- 3.37640 3.38586 3.39909 3.41130 3.43320 Beta virt. eigenvalues -- 3.44794 3.45295 3.45742 3.46807 3.48817 Beta virt. eigenvalues -- 3.50428 3.50976 3.52749 3.53379 3.54699 Beta virt. eigenvalues -- 3.55419 3.56591 3.57435 3.57979 3.58957 Beta virt. eigenvalues -- 3.59420 3.59941 3.61728 3.62776 3.63478 Beta virt. eigenvalues -- 3.65009 3.65724 3.66521 3.67762 3.68199 Beta virt. eigenvalues -- 3.70283 3.72143 3.72898 3.73310 3.73967 Beta virt. eigenvalues -- 3.74390 3.75057 3.76320 3.77809 3.78836 Beta virt. eigenvalues -- 3.80569 3.81659 3.82078 3.82468 3.84799 Beta virt. eigenvalues -- 3.85946 3.87386 3.88255 3.89127 3.91529 Beta virt. eigenvalues -- 3.92343 3.92689 3.93264 3.94760 3.95828 Beta virt. eigenvalues -- 3.97772 3.98483 3.98835 4.01201 4.03212 Beta virt. eigenvalues -- 4.03762 4.04243 4.04851 4.06089 4.06778 Beta virt. eigenvalues -- 4.08075 4.08986 4.10555 4.11590 4.12263 Beta virt. eigenvalues -- 4.14449 4.15169 4.16420 4.16759 4.17589 Beta virt. eigenvalues -- 4.18781 4.19664 4.21493 4.22620 4.24366 Beta virt. eigenvalues -- 4.25492 4.27180 4.28027 4.29960 4.30406 Beta virt. eigenvalues -- 4.31317 4.33500 4.34567 4.35582 4.37492 Beta virt. eigenvalues -- 4.38833 4.39695 4.41485 4.42948 4.44027 Beta virt. eigenvalues -- 4.46281 4.47553 4.48427 4.49882 4.51672 Beta virt. eigenvalues -- 4.52227 4.54098 4.56129 4.57187 4.57960 Beta virt. eigenvalues -- 4.58598 4.59437 4.60522 4.62217 4.62819 Beta virt. eigenvalues -- 4.64330 4.66357 4.66718 4.67945 4.68628 Beta virt. eigenvalues -- 4.70084 4.71149 4.73343 4.74154 4.75129 Beta virt. eigenvalues -- 4.77385 4.78502 4.78979 4.79776 4.81210 Beta virt. eigenvalues -- 4.82485 4.84290 4.85531 4.88915 4.89945 Beta virt. eigenvalues -- 4.91238 4.92599 4.94191 4.97386 4.98005 Beta virt. eigenvalues -- 4.99594 5.00368 5.02095 5.04458 5.05600 Beta virt. eigenvalues -- 5.05847 5.08439 5.10222 5.10939 5.11361 Beta virt. eigenvalues -- 5.12482 5.13408 5.14581 5.16122 5.17704 Beta virt. eigenvalues -- 5.19262 5.20807 5.21698 5.22129 5.23729 Beta virt. eigenvalues -- 5.25797 5.26048 5.26437 5.27725 5.29052 Beta virt. eigenvalues -- 5.29989 5.32029 5.33809 5.35237 5.37827 Beta virt. eigenvalues -- 5.40298 5.40421 5.43968 5.44664 5.48162 Beta virt. eigenvalues -- 5.49180 5.52223 5.53442 5.54322 5.56958 Beta virt. eigenvalues -- 5.59559 5.60037 5.63062 5.65162 5.65747 Beta virt. eigenvalues -- 5.68830 5.75005 5.79325 5.81622 5.83124 Beta virt. eigenvalues -- 5.83942 5.86046 5.88927 5.91139 5.91392 Beta virt. eigenvalues -- 5.94155 5.94388 5.96198 5.97473 6.00843 Beta virt. eigenvalues -- 6.06146 6.06418 6.07436 6.08477 6.10021 Beta virt. eigenvalues -- 6.13496 6.16828 6.18208 6.28360 6.29220 Beta virt. eigenvalues -- 6.31746 6.32218 6.33785 6.36528 6.42512 Beta virt. eigenvalues -- 6.47284 6.48489 6.49326 6.51421 6.54616 Beta virt. eigenvalues -- 6.58699 6.59879 6.61770 6.64347 6.65452 Beta virt. eigenvalues -- 6.67363 6.68443 6.70930 6.72108 6.74415 Beta virt. eigenvalues -- 6.75605 6.78954 6.81166 6.84602 6.88856 Beta virt. eigenvalues -- 6.89446 6.92121 6.93767 6.96207 6.97324 Beta virt. eigenvalues -- 7.01181 7.04997 7.06616 7.09809 7.11333 Beta virt. eigenvalues -- 7.14567 7.21400 7.22955 7.26636 7.29704 Beta virt. eigenvalues -- 7.30524 7.37317 7.39369 7.44892 7.49499 Beta virt. eigenvalues -- 7.55005 7.63649 7.73251 7.82231 7.87435 Beta virt. eigenvalues -- 8.03709 8.23280 8.38100 8.42222 13.75964 Beta virt. eigenvalues -- 15.22623 15.66850 15.98760 17.66387 17.84124 Beta virt. eigenvalues -- 17.99219 18.56512 18.69408 19.79854 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.566540 0.422986 -0.040690 -0.055713 -0.143073 -0.082484 2 C 0.422986 7.019045 0.316868 0.576298 -0.946323 0.077779 3 H -0.040690 0.316868 0.395707 0.000399 0.046914 0.010410 4 H -0.055713 0.576298 0.000399 0.473351 -0.179858 0.050013 5 C -0.143073 -0.946323 0.046914 -0.179858 7.628620 -0.927523 6 C -0.082484 0.077779 0.010410 0.050013 -0.927523 7.284590 7 H 0.006310 0.085497 0.007532 0.008496 -0.293379 0.478151 8 H -0.012357 0.025499 -0.003600 0.009214 -0.043577 0.260311 9 C -0.018150 -0.042969 0.011367 -0.000024 0.234343 -0.356232 10 H -0.036082 -0.058711 -0.003705 -0.001293 0.090039 -0.075200 11 C 0.008800 0.004296 -0.000083 -0.000304 -0.041052 0.037353 12 H 0.001247 0.001533 0.000101 -0.000325 -0.000454 -0.015735 13 H -0.000578 0.000649 -0.000226 0.000013 -0.004675 -0.004535 14 H 0.002119 0.003313 -0.000056 0.000149 -0.002644 -0.002868 15 C 0.036314 -0.162389 -0.041876 -0.085387 -0.708759 -0.130399 16 H 0.004558 -0.028561 -0.004379 -0.009709 0.021308 -0.020011 17 H 0.003151 0.006140 -0.003113 -0.004292 -0.123104 -0.038702 18 H -0.004931 -0.065285 0.001478 -0.012441 -0.039974 -0.001532 19 O 0.036014 0.113551 -0.002154 0.003057 -0.388738 0.065475 20 O 0.010145 0.039122 0.002389 0.025368 -0.290219 0.017756 21 O -0.008356 -0.033754 -0.007603 -0.001969 0.013764 0.009613 22 O 0.005148 0.000407 -0.000564 -0.000175 0.010173 -0.036147 23 H -0.000846 -0.002150 -0.000003 -0.000069 0.006486 0.004218 7 8 9 10 11 12 1 H 0.006310 -0.012357 -0.018150 -0.036082 0.008800 0.001247 2 C 0.085497 0.025499 -0.042969 -0.058711 0.004296 0.001533 3 H 0.007532 -0.003600 0.011367 -0.003705 -0.000083 0.000101 4 H 0.008496 0.009214 -0.000024 -0.001293 -0.000304 -0.000325 5 C -0.293379 -0.043577 0.234343 0.090039 -0.041052 -0.000454 6 C 0.478151 0.260311 -0.356232 -0.075200 0.037353 -0.015735 7 H 0.669494 0.016505 -0.071206 -0.016147 -0.022321 -0.004938 8 H 0.016505 0.459230 -0.011948 0.034280 -0.074241 -0.006064 9 C -0.071206 -0.011948 6.162380 0.323453 -0.558017 -0.009923 10 H -0.016147 0.034280 0.323453 0.750790 -0.232847 -0.005563 11 C -0.022321 -0.074241 -0.558017 -0.232847 6.747232 0.439305 12 H -0.004938 -0.006064 -0.009923 -0.005563 0.439305 0.363618 13 H -0.016391 -0.002066 -0.016819 -0.006084 0.405769 0.003485 14 H 0.006595 -0.007604 -0.098538 -0.060890 0.498006 -0.004696 15 C -0.158189 -0.057390 -0.038001 -0.000647 -0.005822 -0.000073 16 H -0.006804 -0.020404 0.001548 -0.000740 0.002439 0.000201 17 H -0.030059 -0.005213 0.003413 0.000517 -0.000634 -0.000065 18 H -0.014042 -0.003380 0.003188 -0.000019 -0.000232 0.000043 19 O 0.015307 -0.001478 -0.013440 -0.037665 0.007252 -0.000404 20 O -0.007018 -0.004313 -0.009364 0.008039 -0.000218 0.000427 21 O 0.003067 -0.008280 -0.017181 0.005154 -0.020076 -0.002515 22 O -0.003920 -0.013259 -0.163906 0.045566 0.044128 0.004072 23 H 0.000460 -0.000701 0.001598 0.023408 -0.012093 -0.001601 13 14 15 16 17 18 1 H -0.000578 0.002119 0.036314 0.004558 0.003151 -0.004931 2 C 0.000649 0.003313 -0.162389 -0.028561 0.006140 -0.065285 3 H -0.000226 -0.000056 -0.041876 -0.004379 -0.003113 0.001478 4 H 0.000013 0.000149 -0.085387 -0.009709 -0.004292 -0.012441 5 C -0.004675 -0.002644 -0.708759 0.021308 -0.123104 -0.039974 6 C -0.004535 -0.002868 -0.130399 -0.020011 -0.038702 -0.001532 7 H -0.016391 0.006595 -0.158189 -0.006804 -0.030059 -0.014042 8 H -0.002066 -0.007604 -0.057390 -0.020404 -0.005213 -0.003380 9 C -0.016819 -0.098538 -0.038001 0.001548 0.003413 0.003188 10 H -0.006084 -0.060890 -0.000647 -0.000740 0.000517 -0.000019 11 C 0.405769 0.498006 -0.005822 0.002439 -0.000634 -0.000232 12 H 0.003485 -0.004696 -0.000073 0.000201 -0.000065 0.000043 13 H 0.392411 -0.007013 0.001589 0.000264 0.000354 0.000070 14 H -0.007013 0.404203 0.000221 0.000188 -0.000098 -0.000023 15 C 0.001589 0.000221 7.390004 0.425609 0.536139 0.452505 16 H 0.000264 0.000188 0.425609 0.382074 0.004405 -0.003526 17 H 0.000354 -0.000098 0.536139 0.004405 0.412225 -0.014891 18 H 0.000070 -0.000023 0.452505 -0.003526 -0.014891 0.401648 19 O 0.000892 0.000447 0.073490 -0.002651 0.033171 -0.013180 20 O -0.000066 -0.000066 0.066946 -0.001096 0.007995 0.011688 21 O -0.003572 0.002153 -0.004445 0.000212 0.000160 -0.000977 22 O 0.007512 -0.029849 0.000993 0.000132 0.000100 -0.000077 23 H 0.000252 -0.000625 0.001034 0.000207 0.000035 -0.000017 19 20 21 22 23 1 H 0.036014 0.010145 -0.008356 0.005148 -0.000846 2 C 0.113551 0.039122 -0.033754 0.000407 -0.002150 3 H -0.002154 0.002389 -0.007603 -0.000564 -0.000003 4 H 0.003057 0.025368 -0.001969 -0.000175 -0.000069 5 C -0.388738 -0.290219 0.013764 0.010173 0.006486 6 C 0.065475 0.017756 0.009613 -0.036147 0.004218 7 H 0.015307 -0.007018 0.003067 -0.003920 0.000460 8 H -0.001478 -0.004313 -0.008280 -0.013259 -0.000701 9 C -0.013440 -0.009364 -0.017181 -0.163906 0.001598 10 H -0.037665 0.008039 0.005154 0.045566 0.023408 11 C 0.007252 -0.000218 -0.020076 0.044128 -0.012093 12 H -0.000404 0.000427 -0.002515 0.004072 -0.001601 13 H 0.000892 -0.000066 -0.003572 0.007512 0.000252 14 H 0.000447 -0.000066 0.002153 -0.029849 -0.000625 15 C 0.073490 0.066946 -0.004445 0.000993 0.001034 16 H -0.002651 -0.001096 0.000212 0.000132 0.000207 17 H 0.033171 0.007995 0.000160 0.000100 0.000035 18 H -0.013180 0.011688 -0.000977 -0.000077 -0.000017 19 O 8.711676 -0.303047 -0.000857 0.001393 0.000335 20 O -0.303047 8.892771 0.000384 0.000007 0.000009 21 O -0.000857 0.000384 8.764560 -0.186456 0.012584 22 O 0.001393 0.000007 -0.186456 8.455236 0.196855 23 H 0.000335 0.000009 0.012584 0.196855 0.590325 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.020211 -0.020916 -0.006004 -0.012870 0.013284 -0.014629 2 C -0.020916 -0.052852 0.015769 -0.005390 0.050614 -0.002965 3 H -0.006004 0.015769 0.000076 0.009192 -0.012837 0.010871 4 H -0.012870 -0.005390 0.009192 0.006161 0.000227 0.007467 5 C 0.013284 0.050614 -0.012837 0.000227 0.023192 -0.110922 6 C -0.014629 -0.002965 0.010871 0.007467 -0.110922 0.166352 7 H -0.005523 -0.009530 0.003302 0.000841 -0.087337 0.044546 8 H -0.000132 0.002128 0.000941 0.001012 -0.012026 0.003524 9 C 0.006553 0.009045 -0.003782 -0.000034 -0.014110 -0.019767 10 H -0.000678 0.004881 0.000269 0.000340 -0.009582 0.002032 11 C 0.000355 -0.001281 -0.000360 -0.000165 0.009668 0.002085 12 H -0.000026 -0.000326 -0.000025 -0.000007 0.002057 -0.000536 13 H 0.000270 0.000426 -0.000122 0.000013 0.003274 -0.000661 14 H -0.000141 -0.000137 0.000038 -0.000009 -0.000642 0.000883 15 C 0.019011 0.034758 -0.015876 -0.006838 0.086952 -0.087604 16 H 0.000681 -0.004444 -0.000405 -0.001595 -0.007005 -0.005877 17 H 0.000253 0.003435 -0.000135 0.000499 0.012401 0.005728 18 H 0.001726 0.005719 -0.001847 -0.000581 0.002191 -0.009100 19 O 0.010753 -0.026602 -0.002388 -0.007852 0.056535 0.023156 20 O -0.012088 0.001773 0.003250 0.008315 -0.019874 0.000564 21 O 0.000097 -0.003177 0.000626 -0.000603 0.001006 -0.000260 22 O -0.000363 0.000018 0.000111 0.000026 0.000343 0.000229 23 H -0.000119 0.000195 0.000035 0.000040 0.000004 -0.000035 7 8 9 10 11 12 1 H -0.005523 -0.000132 0.006553 -0.000678 0.000355 -0.000026 2 C -0.009530 0.002128 0.009045 0.004881 -0.001281 -0.000326 3 H 0.003302 0.000941 -0.003782 0.000269 -0.000360 -0.000025 4 H 0.000841 0.001012 -0.000034 0.000340 -0.000165 -0.000007 5 C -0.087337 -0.012026 -0.014110 -0.009582 0.009668 0.002057 6 C 0.044546 0.003524 -0.019767 0.002032 0.002085 -0.000536 7 H 0.044117 0.004841 0.017925 0.009375 -0.017774 -0.003312 8 H 0.004841 0.012133 -0.002922 -0.003210 0.004188 -0.000033 9 C 0.017925 -0.002922 0.027119 -0.003010 -0.015315 -0.002048 10 H 0.009375 -0.003210 -0.003010 0.005774 -0.004443 -0.000057 11 C -0.017774 0.004188 -0.015315 -0.004443 0.016581 0.002194 12 H -0.003312 -0.000033 -0.002048 -0.000057 0.002194 0.000885 13 H -0.004403 0.000874 -0.005540 -0.001471 0.005249 0.001251 14 H 0.001057 0.000084 0.002683 0.000714 -0.003497 -0.000734 15 C -0.001498 -0.009899 -0.002231 -0.003193 0.002652 0.000558 16 H -0.003423 -0.001605 0.000714 -0.000006 0.000087 0.000025 17 H 0.003105 0.001256 -0.001019 -0.000254 0.000309 0.000091 18 H -0.000187 -0.001259 -0.000109 -0.000099 0.000114 0.000014 19 O 0.006725 0.003372 0.005349 -0.000035 0.000400 0.000124 20 O -0.000211 -0.001204 -0.001775 0.001477 -0.000526 -0.000133 21 O -0.000155 -0.001452 0.002017 0.000841 -0.000504 -0.000163 22 O 0.000135 -0.000012 -0.000186 0.000283 -0.000384 -0.000011 23 H 0.000036 -0.000067 -0.000105 0.000017 0.000106 0.000013 13 14 15 16 17 18 1 H 0.000270 -0.000141 0.019011 0.000681 0.000253 0.001726 2 C 0.000426 -0.000137 0.034758 -0.004444 0.003435 0.005719 3 H -0.000122 0.000038 -0.015876 -0.000405 -0.000135 -0.001847 4 H 0.000013 -0.000009 -0.006838 -0.001595 0.000499 -0.000581 5 C 0.003274 -0.000642 0.086952 -0.007005 0.012401 0.002191 6 C -0.000661 0.000883 -0.087604 -0.005877 0.005728 -0.009100 7 H -0.004403 0.001057 -0.001498 -0.003423 0.003105 -0.000187 8 H 0.000874 0.000084 -0.009899 -0.001605 0.001256 -0.001259 9 C -0.005540 0.002683 -0.002231 0.000714 -0.001019 -0.000109 10 H -0.001471 0.000714 -0.003193 -0.000006 -0.000254 -0.000099 11 C 0.005249 -0.003497 0.002652 0.000087 0.000309 0.000114 12 H 0.001251 -0.000734 0.000558 0.000025 0.000091 0.000014 13 H 0.002131 -0.001230 -0.000233 0.000074 -0.000022 -0.000034 14 H -0.001230 0.000992 0.000026 -0.000024 -0.000007 0.000015 15 C -0.000233 0.000026 0.024353 0.020921 -0.022477 0.003792 16 H 0.000074 -0.000024 0.020921 -0.001701 0.000232 0.003523 17 H -0.000022 -0.000007 -0.022477 0.000232 0.001029 -0.002472 18 H -0.000034 0.000015 0.003792 0.003523 -0.002472 -0.001885 19 O 0.000158 -0.000224 -0.062420 -0.000240 0.001013 -0.007701 20 O -0.000047 0.000048 0.014597 0.001613 -0.003668 0.005034 21 O 0.000042 0.000131 0.002228 0.000017 0.000169 0.000092 22 O -0.000073 0.000006 -0.000021 -0.000005 -0.000005 0.000006 23 H 0.000014 -0.000008 -0.000071 0.000004 -0.000008 -0.000006 19 20 21 22 23 1 H 0.010753 -0.012088 0.000097 -0.000363 -0.000119 2 C -0.026602 0.001773 -0.003177 0.000018 0.000195 3 H -0.002388 0.003250 0.000626 0.000111 0.000035 4 H -0.007852 0.008315 -0.000603 0.000026 0.000040 5 C 0.056535 -0.019874 0.001006 0.000343 0.000004 6 C 0.023156 0.000564 -0.000260 0.000229 -0.000035 7 H 0.006725 -0.000211 -0.000155 0.000135 0.000036 8 H 0.003372 -0.001204 -0.001452 -0.000012 -0.000067 9 C 0.005349 -0.001775 0.002017 -0.000186 -0.000105 10 H -0.000035 0.001477 0.000841 0.000283 0.000017 11 C 0.000400 -0.000526 -0.000504 -0.000384 0.000106 12 H 0.000124 -0.000133 -0.000163 -0.000011 0.000013 13 H 0.000158 -0.000047 0.000042 -0.000073 0.000014 14 H -0.000224 0.000048 0.000131 0.000006 -0.000008 15 C -0.062420 0.014597 0.002228 -0.000021 -0.000071 16 H -0.000240 0.001613 0.000017 -0.000005 0.000004 17 H 0.001013 -0.003668 0.000169 -0.000005 -0.000008 18 H -0.007701 0.005034 0.000092 0.000006 -0.000006 19 O 0.465410 -0.176219 -0.000173 -0.000127 0.000013 20 O -0.176219 0.890113 -0.000345 0.000063 0.000025 21 O -0.000173 -0.000345 0.000067 -0.000154 -0.000029 22 O -0.000127 0.000063 -0.000154 0.000173 -0.000025 23 H 0.000013 0.000025 -0.000029 -0.000025 0.000030 Mulliken charges and spin densities: 1 2 1 H 0.299927 -0.000294 2 C -1.352842 0.001143 3 H 0.314887 0.000698 4 H 0.205204 -0.001813 5 C 2.081705 -0.012585 6 C -0.604301 0.015081 7 H 0.346998 0.002653 8 H 0.470837 0.000531 9 C 0.684427 -0.000549 10 H 0.254350 -0.000033 11 C -1.226640 -0.000260 12 H 0.238323 -0.000198 13 H 0.248767 -0.000057 14 H 0.297573 0.000024 15 C -1.591466 -0.002512 16 H 0.254738 0.001559 17 H 0.212367 -0.000546 18 H 0.303907 -0.003053 19 O -0.298444 0.289029 20 O -0.467639 0.710782 21 O -0.515608 0.000318 22 O -0.337370 0.000025 23 H 0.180298 0.000058 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.532823 -0.000265 5 C 2.081705 -0.012585 6 C 0.213535 0.018265 9 C 0.938777 -0.000583 11 C -0.441976 -0.000491 15 C -0.820454 -0.004552 19 O -0.298444 0.289029 20 O -0.467639 0.710782 21 O -0.515608 0.000318 22 O -0.157072 0.000082 Electronic spatial extent (au): = 1774.3645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1670 Y= 0.2005 Z= 1.3935 Tot= 1.4178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8035 YY= -55.8551 ZZ= -63.0671 XY= -0.2269 XZ= -8.3224 YZ= -2.6335 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5616 YY= 7.3868 ZZ= 0.1748 XY= -0.2269 XZ= -8.3224 YZ= -2.6335 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.4993 YYY= 15.8271 ZZZ= -0.8992 XYY= 9.1422 XXY= 0.3104 XXZ= 4.7964 XZZ= 8.2728 YZZ= 3.8458 YYZ= -7.1891 XYZ= -4.4955 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1539.3200 YYYY= -419.1929 ZZZZ= -327.0886 XXXY= 9.1833 XXXZ= -27.0809 YYYX= 50.9728 YYYZ= -9.6045 ZZZX= 3.2749 ZZZY= -0.6950 XXYY= -292.2485 XXZZ= -314.6778 YYZZ= -125.3871 XXYZ= -13.6608 YYXZ= -5.7728 ZZXY= 6.4698 N-N= 6.000217805313D+02 E-N=-2.457869487028D+03 KE= 5.340870862618D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00025 -1.13236 -0.40405 -0.37771 2 C(13) 0.00242 2.72449 0.97217 0.90879 3 H(1) -0.00046 -2.05152 -0.73203 -0.68431 4 H(1) -0.00006 -0.25215 -0.08997 -0.08411 5 C(13) -0.00930 -10.45066 -3.72905 -3.48596 6 C(13) -0.00101 -1.13365 -0.40451 -0.37814 7 H(1) -0.00013 -0.57755 -0.20609 -0.19265 8 H(1) -0.00041 -1.81492 -0.64761 -0.60539 9 C(13) 0.00028 0.31861 0.11369 0.10628 10 H(1) 0.00014 0.63382 0.22616 0.21142 11 C(13) 0.00006 0.06877 0.02454 0.02294 12 H(1) 0.00000 -0.01283 -0.00458 -0.00428 13 H(1) 0.00003 0.12417 0.04431 0.04142 14 H(1) 0.00001 0.03166 0.01130 0.01056 15 C(13) 0.00350 3.93052 1.40251 1.31108 16 H(1) -0.00032 -1.42289 -0.50772 -0.47463 17 H(1) -0.00022 -0.98382 -0.35105 -0.32817 18 H(1) -0.00018 -0.81311 -0.29014 -0.27122 19 O(17) 0.03956 -23.97982 -8.55660 -7.99881 20 O(17) 0.04002 -24.25739 -8.65564 -8.09139 21 O(17) 0.00015 -0.09315 -0.03324 -0.03107 22 O(17) -0.00005 0.03070 0.01095 0.01024 23 H(1) 0.00000 -0.00165 -0.00059 -0.00055 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001400 0.002715 -0.004115 2 Atom -0.009981 0.015895 -0.005914 3 Atom -0.001799 -0.000263 0.002063 4 Atom -0.005768 0.005473 0.000295 5 Atom -0.003985 -0.006704 0.010689 6 Atom 0.001930 -0.003777 0.001846 7 Atom 0.001029 -0.000980 -0.000049 8 Atom 0.000431 -0.002274 0.001842 9 Atom 0.004772 -0.003365 -0.001407 10 Atom 0.009697 -0.005015 -0.004682 11 Atom 0.002144 -0.000866 -0.001279 12 Atom 0.001804 -0.000309 -0.001495 13 Atom 0.001134 -0.000586 -0.000548 14 Atom 0.001631 -0.000753 -0.000878 15 Atom 0.004707 -0.015390 0.010683 16 Atom -0.002689 -0.003610 0.006298 17 Atom -0.004876 -0.001616 0.006492 18 Atom -0.004491 -0.008163 0.012654 19 Atom -0.049231 0.428431 -0.379200 20 Atom -0.052725 0.804665 -0.751940 21 Atom 0.002667 -0.002402 -0.000265 22 Atom 0.001868 -0.000804 -0.001064 23 Atom 0.001473 -0.000486 -0.000987 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.007526 0.003066 0.003318 2 Atom 0.001807 0.005601 0.008753 3 Atom 0.001826 0.003159 0.003589 4 Atom 0.002048 0.002771 0.010292 5 Atom 0.001418 0.008139 0.003473 6 Atom -0.001389 0.007168 -0.001834 7 Atom -0.004752 0.005359 -0.004640 8 Atom -0.000442 0.003499 -0.000777 9 Atom -0.000991 0.003356 -0.000973 10 Atom 0.000172 0.000303 -0.000258 11 Atom -0.001285 0.000771 -0.000316 12 Atom -0.001953 0.000284 -0.000180 13 Atom -0.000827 0.000891 -0.000369 14 Atom -0.000576 0.000203 -0.000053 15 Atom -0.000951 -0.013183 -0.000511 16 Atom 0.000129 0.000592 0.000885 17 Atom 0.001222 -0.001969 -0.006060 18 Atom -0.001660 -0.006095 0.001085 19 Atom 1.029245 -0.563742 -0.696573 20 Atom 1.843791 -1.051057 -1.290811 21 Atom 0.000861 0.003087 0.000154 22 Atom 0.000628 0.000541 0.000195 23 Atom 0.001131 0.000337 0.000133 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0055 -2.938 -1.048 -0.980 0.7485 -0.5182 -0.4139 1 H(1) Bbb -0.0055 -2.913 -1.039 -0.972 0.1435 -0.4828 0.8639 Bcc 0.0110 5.851 2.088 1.952 0.6475 0.7060 0.2870 Baa -0.0144 -1.934 -0.690 -0.645 0.7540 0.1404 -0.6416 2 C(13) Bbb -0.0050 -0.672 -0.240 -0.224 0.6451 -0.3419 0.6833 Bcc 0.0194 2.606 0.930 0.869 0.1235 0.9292 0.3484 Baa -0.0036 -1.918 -0.684 -0.640 0.8241 0.1398 -0.5489 3 H(1) Bbb -0.0027 -1.445 -0.515 -0.482 -0.3915 0.8410 -0.3735 Bcc 0.0063 3.362 1.200 1.121 0.4094 0.5227 0.7478 Baa -0.0082 -4.364 -1.557 -1.456 -0.4367 -0.4988 0.7486 4 H(1) Bbb -0.0059 -3.134 -1.118 -1.045 0.8843 -0.3911 0.2552 Bcc 0.0141 7.498 2.676 2.501 0.1655 0.7734 0.6119 Baa -0.0077 -1.027 -0.366 -0.342 0.8277 0.3550 -0.4346 5 C(13) Bbb -0.0073 -0.981 -0.350 -0.327 -0.3939 0.9192 0.0007 Bcc 0.0150 2.007 0.716 0.670 0.3997 0.1706 0.9006 Baa -0.0054 -0.720 -0.257 -0.240 -0.6532 0.2529 0.7137 6 C(13) Bbb -0.0041 -0.548 -0.196 -0.183 0.2976 0.9525 -0.0652 Bcc 0.0094 1.268 0.452 0.423 0.6963 -0.1698 0.6974 Baa -0.0052 -2.766 -0.987 -0.923 -0.0979 0.6855 0.7214 7 H(1) Bbb -0.0047 -2.526 -0.901 -0.843 0.7726 0.5093 -0.3791 Bcc 0.0099 5.292 1.888 1.765 0.6274 -0.5202 0.5795 Baa -0.0026 -1.365 -0.487 -0.455 -0.5412 0.6416 0.5436 8 H(1) Bbb -0.0023 -1.204 -0.430 -0.402 0.5608 0.7571 -0.3352 Bcc 0.0048 2.569 0.917 0.857 0.6266 -0.1234 0.7695 Baa -0.0038 -0.510 -0.182 -0.170 -0.0850 0.8755 0.4757 9 C(13) Bbb -0.0026 -0.351 -0.125 -0.117 -0.4170 -0.4649 0.7810 Bcc 0.0064 0.861 0.307 0.287 0.9049 -0.1320 0.4046 Baa -0.0052 -2.754 -0.983 -0.919 -0.0200 0.8748 0.4840 10 H(1) Bbb -0.0045 -2.424 -0.865 -0.809 -0.0128 -0.4843 0.8748 Bcc 0.0097 5.178 1.848 1.727 0.9997 0.0113 0.0209 Baa -0.0015 -0.195 -0.070 -0.065 -0.0994 0.2924 0.9511 11 C(13) Bbb -0.0013 -0.179 -0.064 -0.060 0.3824 0.8937 -0.2348 Bcc 0.0028 0.374 0.134 0.125 0.9186 -0.3404 0.2006 Baa -0.0015 -0.812 -0.290 -0.271 0.0297 0.1933 0.9807 12 H(1) Bbb -0.0015 -0.785 -0.280 -0.262 0.5152 0.8378 -0.1808 Bcc 0.0030 1.597 0.570 0.533 0.8566 -0.5106 0.0747 Baa -0.0009 -0.501 -0.179 -0.167 -0.1622 0.5059 0.8472 13 H(1) Bbb -0.0009 -0.488 -0.174 -0.163 0.4832 0.7893 -0.3788 Bcc 0.0019 0.989 0.353 0.330 0.8603 -0.3479 0.3725 Baa -0.0009 -0.479 -0.171 -0.160 0.0344 0.4629 0.8857 14 H(1) Bbb -0.0009 -0.470 -0.168 -0.157 0.2338 0.8579 -0.4575 Bcc 0.0018 0.949 0.339 0.317 0.9717 -0.2228 0.0787 Baa -0.0155 -2.081 -0.743 -0.694 0.0884 0.9940 0.0639 15 C(13) Bbb -0.0057 -0.766 -0.273 -0.255 0.7762 -0.1090 0.6210 Bcc 0.0212 2.847 1.016 0.950 -0.6242 0.0053 0.7812 Baa -0.0037 -1.971 -0.703 -0.657 -0.0787 0.9934 -0.0833 16 H(1) Bbb -0.0027 -1.452 -0.518 -0.484 0.9947 0.0727 -0.0724 Bcc 0.0064 3.424 1.222 1.142 0.0659 0.0886 0.9939 Baa -0.0053 -2.819 -1.006 -0.940 0.9347 -0.3544 -0.0260 17 H(1) Bbb -0.0048 -2.562 -0.914 -0.855 0.3208 0.8102 0.4906 Bcc 0.0101 5.381 1.920 1.795 -0.1528 -0.4670 0.8710 Baa -0.0089 -4.748 -1.694 -1.584 0.4484 0.8901 0.0820 18 H(1) Bbb -0.0058 -3.097 -1.105 -1.033 0.8394 -0.4508 0.3036 Bcc 0.0147 7.845 2.799 2.617 -0.3072 0.0673 0.9493 Baa -0.8676 62.778 22.401 20.941 0.7999 -0.5955 0.0741 19 O(17) Bbb -0.7756 56.124 20.027 18.721 0.1883 0.3662 0.9113 Bcc 1.6432 -118.902 -42.427 -39.662 0.5698 0.7150 -0.4051 Baa -1.5263 110.442 39.408 36.840 0.8121 -0.4156 0.4095 20 O(17) Bbb -1.4799 107.082 38.210 35.719 -0.1244 0.5623 0.8175 Bcc 3.0062 -217.524 -77.618 -72.558 0.5701 0.7149 -0.4050 Baa -0.0027 0.196 0.070 0.065 -0.3725 0.8286 0.4180 21 O(17) Bbb -0.0020 0.145 0.052 0.048 -0.3887 -0.5483 0.7404 Bcc 0.0047 -0.341 -0.122 -0.114 0.8427 0.1134 0.5263 Baa -0.0012 0.086 0.031 0.029 -0.1030 -0.3119 0.9445 22 O(17) Bbb -0.0009 0.067 0.024 0.022 -0.2616 0.9246 0.2768 Bcc 0.0021 -0.153 -0.055 -0.051 0.9597 0.2186 0.1768 Baa -0.0010 -0.555 -0.198 -0.185 -0.2838 0.3666 0.8860 23 H(1) Bbb -0.0010 -0.530 -0.189 -0.177 -0.3213 0.8342 -0.4481 Bcc 0.0020 1.085 0.387 0.362 0.9034 0.4119 0.1190 --------------------------------------------------------------------------------- 1\1\GINC-NODE225\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\01-Dec-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.2937017 007,-1.8121551466,-0.4229041901\C,1.0153097155,-1.5190668241,0.3371595 71\H,0.6422264322,-1.8499140398,1.3049010991\H,1.9615092793,-2.0140576 262,0.1296974995\C,1.2102973662,-0.0142153422,0.357541132\C,-0.0530723 611,0.7878007626,0.6568459983\H,0.1793146779,1.8422379372,0.5006353493 \H,-0.2929564417,0.6747429406,1.7161475493\C,-1.2980207984,0.441948827 3,-0.1530390572\H,-1.0183814288,0.1040878466,-1.1554737622\C,-2.261515 7637,1.6091711191,-0.2535451189\H,-1.8148897793,2.4119288096,-0.840413 0466\H,-2.4993805275,1.9917124267,0.7399038362\H,-3.1842993632,1.29936 70931,-0.7388782916\C,2.3401988651,0.3951520683,1.2867665255\H,2.10937 91751,0.0771890465,2.3030418758\H,2.4748829489,1.4765719702,1.28310103 65\H,3.2706299941,-0.0771042346,0.9776917767\O,1.5626809869,0.43454021 57,-1.0110929381\O,2.6192372196,-0.1465921608,-1.4891310755\O,-1.88898 63797,-0.6567967871,0.5439905345\O,-2.9401317599,-1.18438659,-0.257164 7672\H,-2.5498767582,-2.0090743122,-0.5639355365\\Version=EM64L-G09Rev D.01\State=2-A\HF=-537.1855868\S2=0.754627\S2-1=0.\S2A=0.750014\RMSD=5 .009e-09\RMSF=6.292e-06\Dipole=-0.0603132,-0.0717127,0.5498644\Quadrup ole=-5.5019191,5.5424349,-0.0405158,-0.0861477,6.2399613,1.8969992\PG= C01 [X(C6H13O4)]\\@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 5 days 5 hours 48 minutes 21.0 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 01:01:13 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-p018.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.2937017007,-1.8121551466,-0.4229041901 C,0,1.0153097155,-1.5190668241,0.337159571 H,0,0.6422264322,-1.8499140398,1.3049010991 H,0,1.9615092793,-2.0140576262,0.1296974995 C,0,1.2102973662,-0.0142153422,0.357541132 C,0,-0.0530723611,0.7878007626,0.6568459983 H,0,0.1793146779,1.8422379372,0.5006353493 H,0,-0.2929564417,0.6747429406,1.7161475493 C,0,-1.2980207984,0.4419488273,-0.1530390572 H,0,-1.0183814288,0.1040878466,-1.1554737622 C,0,-2.2615157637,1.6091711191,-0.2535451189 H,0,-1.8148897793,2.4119288096,-0.8404130466 H,0,-2.4993805275,1.9917124267,0.7399038362 H,0,-3.1842993632,1.2993670931,-0.7388782916 C,0,2.3401988651,0.3951520683,1.2867665255 H,0,2.1093791751,0.0771890465,2.3030418758 H,0,2.4748829489,1.4765719702,1.2831010365 H,0,3.2706299941,-0.0771042346,0.9776917767 O,0,1.5626809869,0.4345402157,-1.0110929381 O,0,2.6192372196,-0.1465921608,-1.4891310755 O,0,-1.8889863797,-0.6567967871,0.5439905345 O,0,-2.9401317599,-1.18438659,-0.2571647672 H,0,-2.5498767582,-2.0090743122,-0.5639355365 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0887 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5176 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5261 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5191 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4828 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.091 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.092 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5249 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0942 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5168 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4291 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0908 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0877 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0898 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0882 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2971 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4231 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9626 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.1654 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.7241 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.2008 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.2282 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.4784 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.9999 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 114.6707 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.7774 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 108.5566 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.7419 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 102.6334 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.835 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.6689 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.5241 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.9043 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.604 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.4849 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.2023 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.3619 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 112.2865 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 104.6511 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.8307 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 108.3685 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 111.1784 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.0046 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.3668 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.4435 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.7476 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.4892 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.7396 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.5317 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.933 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.1977 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.5964 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.626 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.9058 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.4622 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.4152 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.396 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 60.1749 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -172.7263 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -53.9091 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -59.2899 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 67.8089 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -173.3739 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -179.3215 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -52.2226 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 66.5946 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -171.874 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 73.1005 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -49.5454 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 60.4995 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -54.526 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -177.1719 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -54.3674 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -169.3929 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 67.9612 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -60.7152 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 179.4185 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 58.7304 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 68.4775 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -51.3889 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -172.0769 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -179.9597 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 60.1739 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.5141 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -57.1865 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -178.9531 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 64.086 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -31.7431 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -154.6433 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) 84.6455 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 90.1612 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -32.7391 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -153.4503 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -154.5552 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 82.5445 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) -38.1667 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 66.5994 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -53.4005 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -173.6727 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -56.5996 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -176.5996 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 63.1282 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -176.532 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 63.468 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -56.8042 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -170.8293 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) -53.07 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 67.7266 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) 107.0814 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 0.293702 -1.812155 -0.422904 2 6 0 1.015310 -1.519067 0.337160 3 1 0 0.642226 -1.849914 1.304901 4 1 0 1.961509 -2.014058 0.129697 5 6 0 1.210297 -0.014215 0.357541 6 6 0 -0.053072 0.787801 0.656846 7 1 0 0.179315 1.842238 0.500635 8 1 0 -0.292956 0.674743 1.716148 9 6 0 -1.298021 0.441949 -0.153039 10 1 0 -1.018381 0.104088 -1.155474 11 6 0 -2.261516 1.609171 -0.253545 12 1 0 -1.814890 2.411929 -0.840413 13 1 0 -2.499381 1.991712 0.739904 14 1 0 -3.184299 1.299367 -0.738878 15 6 0 2.340199 0.395152 1.286767 16 1 0 2.109379 0.077189 2.303042 17 1 0 2.474883 1.476572 1.283101 18 1 0 3.270630 -0.077104 0.977692 19 8 0 1.562681 0.434540 -1.011093 20 8 0 2.619237 -0.146592 -1.489131 21 8 0 -1.888986 -0.656797 0.543991 22 8 0 -2.940132 -1.184387 -0.257165 23 1 0 -2.549877 -2.009074 -0.563936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088263 0.000000 3 H 1.763011 1.088657 0.000000 4 H 1.768535 1.087819 1.774416 0.000000 5 C 2.163754 1.517568 2.142425 2.148395 0.000000 6 C 2.836527 2.562280 2.803740 3.490965 1.526079 7 H 3.771021 3.467561 3.806983 4.264367 2.128337 8 H 3.332322 2.902752 2.723524 3.850855 2.140151 9 C 2.772615 3.072031 3.338081 4.091020 2.600084 10 H 2.435202 2.999747 3.553757 3.875301 2.696334 11 C 4.273557 4.568631 4.777629 5.577509 3.881017 12 H 4.739552 4.984921 5.366852 5.898446 4.058698 13 H 4.860333 4.984057 4.994698 6.026449 4.234579 14 H 4.677382 5.170894 5.360719 6.181630 4.715943 15 C 3.461695 2.514223 2.814918 2.699353 1.519118 16 H 3.781149 2.758571 2.619647 3.019703 2.145152 17 H 4.299271 3.463959 3.797975 3.711925 2.162934 18 H 3.719432 2.752455 3.187229 2.486902 2.152559 19 O 2.646491 2.435976 3.380798 2.730586 1.482806 20 O 3.052713 2.791345 3.823152 2.557467 2.326550 21 O 2.652144 3.036647 2.899923 4.103671 3.170684 22 O 3.298370 4.013820 3.964375 4.986392 4.355827 23 H 2.853876 3.709802 3.702351 4.564401 4.355168 6 7 8 9 10 6 C 0.000000 7 H 1.090983 0.000000 8 H 1.091992 1.750301 0.000000 9 C 1.524934 2.137901 2.134996 0.000000 10 H 2.164206 2.682972 3.016305 1.094177 0.000000 11 C 2.526001 2.565300 2.937358 1.516849 2.150380 12 H 2.825522 2.469779 3.445301 2.149525 2.461670 13 H 2.727769 2.693511 2.748776 2.154618 3.057604 14 H 3.466169 3.625604 3.844109 2.153235 2.508674 15 C 2.505737 2.716888 2.682545 3.913039 4.162850 16 H 2.809115 3.176353 2.544156 4.216131 4.663147 17 H 2.693912 2.452672 2.914000 4.167463 4.475853 18 H 3.449348 3.669835 3.716146 4.735033 4.793625 19 O 2.348930 2.486089 3.307405 2.986625 2.606133 20 O 3.552400 3.723955 4.407865 4.180482 3.661480 21 O 2.338841 3.244214 2.386265 1.429102 2.055499 22 O 3.613869 4.411991 3.789177 2.313512 2.481985 23 H 3.942949 4.838843 4.182744 2.782713 2.675976 11 12 13 14 15 11 C 0.000000 12 H 1.090096 0.000000 13 H 1.090806 1.772713 0.000000 14 H 1.087684 1.767310 1.770664 0.000000 15 C 5.002217 5.084982 5.125387 5.953228 0.000000 16 H 5.290352 5.543664 5.229672 6.226558 1.089584 17 H 4.981198 4.877126 5.030281 6.012167 1.089781 18 H 5.913045 5.946705 6.134294 6.819633 1.088235 19 O 4.071623 3.917548 4.689469 4.832789 2.426158 20 O 5.332085 5.160266 5.978394 6.027828 2.841999 21 O 2.430936 3.367364 2.724989 2.673979 4.420896 22 O 2.874804 3.813113 3.357977 2.541790 5.723684 23 H 3.642965 4.490202 4.208187 3.373260 5.754845 16 17 18 19 20 16 H 0.000000 17 H 1.769787 0.000000 18 H 1.768859 1.772117 0.000000 19 O 3.377879 2.679789 2.670980 0.000000 20 O 3.832833 3.215707 2.552324 1.297130 0.000000 21 O 4.429438 4.913339 5.210161 3.939963 4.971717 22 O 5.800327 6.226998 6.428414 4.844033 5.788034 23 H 5.854974 6.388230 6.323561 4.804616 5.571765 21 22 23 21 O 0.000000 22 O 1.423063 0.000000 23 H 1.868938 0.962558 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 -0.293621 1.805454 -0.455296 2 6 0 -1.008336 1.523655 0.315474 3 1 0 -0.625431 1.866618 1.275128 4 1 0 -1.955710 2.017470 0.110587 5 6 0 -1.205485 0.019537 0.357622 6 6 0 0.059445 -0.780603 0.655352 7 1 0 -0.176093 -1.836614 0.515335 8 1 0 0.309697 -0.653975 1.710712 9 6 0 1.297080 -0.447592 -0.170959 10 1 0 1.008332 -0.122523 -1.175040 11 6 0 2.257725 -1.617676 -0.265277 12 1 0 1.804207 -2.427353 -0.837163 13 1 0 2.504544 -1.987469 0.730811 14 1 0 3.176279 -1.315877 -0.763508 15 6 0 -2.327028 -0.375603 1.302991 16 1 0 -2.085933 -0.044640 2.312710 17 1 0 -2.463442 -1.456746 1.314918 18 1 0 -3.259649 0.094112 0.996654 19 8 0 -1.571737 -0.446653 -1.001511 20 8 0 -2.631932 0.129912 -1.477017 21 8 0 1.896457 0.659256 0.505773 22 8 0 2.940668 1.174433 -0.312350 23 1 0 2.548774 1.995660 -0.626233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1273704 0.7453032 0.7102881 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 600.0373028880 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 = 600.0217805313 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185586802 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 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 0.13842784D+03 **** Warning!!: The largest beta MO coefficient is 0.14027137D+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= 7.20D+01 9.72D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 9.76D+00 3.48D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 6.63D-01 1.40D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.43D-02 1.23D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.82D-04 1.41D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.77D-06 1.10D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.76D-08 9.82D-06. 47 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.69D-10 7.78D-07. 4 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 1.52D-12 6.84D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 3.46D-14 8.21D-09. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 3.09D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 539 with 72 vectors. Isotropic polarizability for W= 0.000000 94.92 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 -- -19.36932 -19.31992 -19.31737 -19.31533 -10.36772 Alpha occ. eigenvalues -- -10.34987 -10.30313 -10.28901 -10.28649 -10.27808 Alpha occ. eigenvalues -- -1.30584 -1.24210 -1.02920 -0.99484 -0.89074 Alpha occ. eigenvalues -- -0.86621 -0.80945 -0.80144 -0.70664 -0.67603 Alpha occ. eigenvalues -- -0.63046 -0.60667 -0.60430 -0.59878 -0.58024 Alpha occ. eigenvalues -- -0.54864 -0.53478 -0.51396 -0.50173 -0.49567 Alpha occ. eigenvalues -- -0.48679 -0.48191 -0.47548 -0.47097 -0.45218 Alpha occ. eigenvalues -- -0.43286 -0.42279 -0.39237 -0.36405 -0.36356 Alpha occ. eigenvalues -- -0.35933 Alpha virt. eigenvalues -- 0.02893 0.03199 0.03605 0.04356 0.05005 Alpha virt. eigenvalues -- 0.05213 0.05550 0.05930 0.07008 0.07175 Alpha virt. eigenvalues -- 0.07775 0.08005 0.09139 0.09813 0.09998 Alpha virt. eigenvalues -- 0.10803 0.11083 0.11559 0.12026 0.12223 Alpha virt. eigenvalues -- 0.12701 0.13141 0.13316 0.13567 0.14278 Alpha virt. eigenvalues -- 0.14380 0.14625 0.15183 0.15403 0.16402 Alpha virt. eigenvalues -- 0.16653 0.16804 0.17875 0.18238 0.18413 Alpha virt. eigenvalues -- 0.19177 0.19673 0.19939 0.20439 0.20878 Alpha virt. eigenvalues -- 0.21008 0.21241 0.21760 0.22681 0.22849 Alpha virt. eigenvalues -- 0.23308 0.23613 0.24048 0.24465 0.25070 Alpha virt. eigenvalues -- 0.25530 0.26466 0.26810 0.26843 0.27356 Alpha virt. eigenvalues -- 0.28108 0.28279 0.28735 0.29262 0.29396 Alpha virt. eigenvalues -- 0.29788 0.30743 0.31388 0.31727 0.32228 Alpha virt. eigenvalues -- 0.32680 0.33461 0.33871 0.34512 0.34554 Alpha virt. eigenvalues -- 0.34689 0.35632 0.35770 0.36248 0.36833 Alpha virt. eigenvalues -- 0.37098 0.37644 0.37958 0.38265 0.38818 Alpha virt. eigenvalues -- 0.39151 0.39842 0.39929 0.40267 0.40809 Alpha virt. eigenvalues -- 0.40917 0.41247 0.41444 0.42069 0.42456 Alpha virt. eigenvalues -- 0.42928 0.43329 0.43428 0.44249 0.44780 Alpha virt. eigenvalues -- 0.45090 0.45310 0.45767 0.46162 0.46757 Alpha virt. eigenvalues -- 0.47276 0.47473 0.48029 0.48589 0.48996 Alpha virt. eigenvalues -- 0.49364 0.49986 0.50337 0.50854 0.51087 Alpha virt. eigenvalues -- 0.51849 0.51987 0.52975 0.53647 0.53824 Alpha virt. eigenvalues -- 0.54097 0.54444 0.55110 0.55826 0.56371 Alpha virt. eigenvalues -- 0.56863 0.57172 0.57674 0.58075 0.59014 Alpha virt. eigenvalues -- 0.59850 0.60310 0.60746 0.61238 0.61785 Alpha virt. eigenvalues -- 0.62533 0.63282 0.63681 0.64371 0.64576 Alpha virt. eigenvalues -- 0.65372 0.65698 0.66865 0.67182 0.68269 Alpha virt. eigenvalues -- 0.68833 0.69315 0.69954 0.70343 0.71113 Alpha virt. eigenvalues -- 0.71742 0.72716 0.73357 0.73526 0.74091 Alpha virt. eigenvalues -- 0.74290 0.75112 0.76033 0.76563 0.76834 Alpha virt. eigenvalues -- 0.77803 0.78377 0.79237 0.79596 0.80603 Alpha virt. eigenvalues -- 0.80839 0.81518 0.82018 0.82679 0.82849 Alpha virt. eigenvalues -- 0.83426 0.84388 0.85015 0.85371 0.85689 Alpha virt. eigenvalues -- 0.86247 0.86745 0.87380 0.88091 0.88405 Alpha virt. eigenvalues -- 0.88851 0.89830 0.90467 0.90782 0.91137 Alpha virt. eigenvalues -- 0.91846 0.92069 0.92538 0.92571 0.93351 Alpha virt. eigenvalues -- 0.94478 0.94570 0.95491 0.96159 0.96470 Alpha virt. eigenvalues -- 0.97273 0.97766 0.98331 0.98935 0.99491 Alpha virt. eigenvalues -- 0.99776 1.00771 1.01039 1.01755 1.01952 Alpha virt. eigenvalues -- 1.02254 1.02811 1.03501 1.04469 1.05095 Alpha virt. eigenvalues -- 1.05586 1.05826 1.06667 1.07523 1.07789 Alpha virt. eigenvalues -- 1.08621 1.08740 1.09469 1.10077 1.10848 Alpha virt. eigenvalues -- 1.11380 1.11880 1.13120 1.13434 1.14695 Alpha virt. eigenvalues -- 1.14892 1.15238 1.16074 1.16598 1.17142 Alpha virt. eigenvalues -- 1.18027 1.18404 1.19263 1.19384 1.19986 Alpha virt. eigenvalues -- 1.20759 1.21422 1.21944 1.23042 1.23932 Alpha virt. eigenvalues -- 1.25101 1.25288 1.26389 1.27045 1.27318 Alpha virt. eigenvalues -- 1.28845 1.29115 1.30400 1.31134 1.31827 Alpha virt. eigenvalues -- 1.32215 1.32503 1.33243 1.34770 1.35112 Alpha virt. eigenvalues -- 1.35496 1.35922 1.36707 1.37338 1.37831 Alpha virt. eigenvalues -- 1.39357 1.40063 1.40157 1.41338 1.41978 Alpha virt. eigenvalues -- 1.42666 1.42972 1.43433 1.44192 1.45374 Alpha virt. eigenvalues -- 1.45970 1.46999 1.47498 1.47639 1.49057 Alpha virt. eigenvalues -- 1.49709 1.50663 1.51142 1.51640 1.52405 Alpha virt. eigenvalues -- 1.52660 1.53044 1.54112 1.54316 1.55698 Alpha virt. eigenvalues -- 1.56453 1.56802 1.57606 1.58189 1.58558 Alpha virt. eigenvalues -- 1.59550 1.60056 1.60436 1.60755 1.61568 Alpha virt. eigenvalues -- 1.62055 1.62613 1.62872 1.63875 1.64955 Alpha virt. eigenvalues -- 1.65412 1.65829 1.66605 1.66804 1.67240 Alpha virt. eigenvalues -- 1.68443 1.69255 1.70539 1.71287 1.71691 Alpha virt. eigenvalues -- 1.72077 1.72249 1.73142 1.73886 1.74168 Alpha virt. eigenvalues -- 1.75075 1.76479 1.77324 1.77674 1.78328 Alpha virt. eigenvalues -- 1.79842 1.80273 1.80689 1.81341 1.81924 Alpha virt. eigenvalues -- 1.82778 1.83991 1.84538 1.85036 1.86585 Alpha virt. eigenvalues -- 1.87011 1.87483 1.88347 1.89339 1.90577 Alpha virt. eigenvalues -- 1.91042 1.91275 1.92841 1.93927 1.94584 Alpha virt. eigenvalues -- 1.95462 1.95936 1.96768 1.97099 1.98442 Alpha virt. eigenvalues -- 1.99441 2.00153 2.00882 2.02284 2.03023 Alpha virt. eigenvalues -- 2.03769 2.03898 2.05484 2.06851 2.07403 Alpha virt. eigenvalues -- 2.07666 2.08525 2.09346 2.10403 2.11653 Alpha virt. eigenvalues -- 2.12276 2.13075 2.13860 2.14804 2.15761 Alpha virt. eigenvalues -- 2.16440 2.17003 2.18468 2.19046 2.19583 Alpha virt. eigenvalues -- 2.20568 2.20721 2.22171 2.22991 2.24657 Alpha virt. eigenvalues -- 2.25347 2.26451 2.26772 2.27477 2.28757 Alpha virt. eigenvalues -- 2.29461 2.30254 2.31519 2.32167 2.32463 Alpha virt. eigenvalues -- 2.34312 2.34869 2.37176 2.37982 2.38499 Alpha virt. eigenvalues -- 2.38964 2.40162 2.42082 2.42988 2.44555 Alpha virt. eigenvalues -- 2.45046 2.47691 2.48240 2.48806 2.49821 Alpha virt. eigenvalues -- 2.51780 2.52632 2.53294 2.54914 2.56526 Alpha virt. eigenvalues -- 2.57312 2.58993 2.59307 2.61905 2.62712 Alpha virt. eigenvalues -- 2.63063 2.66486 2.68429 2.68616 2.70417 Alpha virt. eigenvalues -- 2.71769 2.73267 2.74452 2.75933 2.77759 Alpha virt. eigenvalues -- 2.78196 2.78660 2.81159 2.82384 2.83320 Alpha virt. eigenvalues -- 2.87166 2.91152 2.93205 2.94861 2.97668 Alpha virt. eigenvalues -- 2.99405 3.00357 3.01340 3.03002 3.06801 Alpha virt. eigenvalues -- 3.07136 3.08771 3.10149 3.11763 3.14531 Alpha virt. eigenvalues -- 3.15759 3.17067 3.21999 3.22765 3.24863 Alpha virt. eigenvalues -- 3.26225 3.27244 3.28678 3.29247 3.30270 Alpha virt. eigenvalues -- 3.31217 3.32405 3.34088 3.36213 3.37278 Alpha virt. eigenvalues -- 3.38349 3.39840 3.41025 3.43279 3.44523 Alpha virt. eigenvalues -- 3.45069 3.45608 3.46728 3.48746 3.50368 Alpha virt. eigenvalues -- 3.50783 3.52689 3.53316 3.54677 3.55365 Alpha virt. eigenvalues -- 3.56466 3.57361 3.57893 3.58854 3.59337 Alpha virt. eigenvalues -- 3.59848 3.61684 3.62679 3.63446 3.64980 Alpha virt. eigenvalues -- 3.65683 3.66458 3.67704 3.68164 3.70111 Alpha virt. eigenvalues -- 3.72104 3.72846 3.73263 3.73920 3.74351 Alpha virt. eigenvalues -- 3.74998 3.76222 3.77721 3.78795 3.80535 Alpha virt. eigenvalues -- 3.81606 3.82040 3.82441 3.84746 3.85828 Alpha virt. eigenvalues -- 3.87294 3.88215 3.88994 3.91469 3.92315 Alpha virt. eigenvalues -- 3.92618 3.93181 3.94684 3.95783 3.97692 Alpha virt. eigenvalues -- 3.98434 3.98776 4.01078 4.03076 4.03698 Alpha virt. eigenvalues -- 4.04148 4.04799 4.06045 4.06730 4.08054 Alpha virt. eigenvalues -- 4.08959 4.10490 4.11572 4.12204 4.14330 Alpha virt. eigenvalues -- 4.15129 4.16192 4.16672 4.17527 4.18740 Alpha virt. eigenvalues -- 4.19646 4.21391 4.22555 4.24288 4.25417 Alpha virt. eigenvalues -- 4.27109 4.27979 4.29908 4.30359 4.31276 Alpha virt. eigenvalues -- 4.33469 4.34499 4.35406 4.37310 4.38319 Alpha virt. eigenvalues -- 4.39561 4.41322 4.42883 4.43724 4.46154 Alpha virt. eigenvalues -- 4.47264 4.48321 4.49617 4.51551 4.52111 Alpha virt. eigenvalues -- 4.54047 4.56077 4.57126 4.57816 4.58520 Alpha virt. eigenvalues -- 4.59061 4.60307 4.62021 4.62660 4.64199 Alpha virt. eigenvalues -- 4.66166 4.66592 4.67411 4.68332 4.69809 Alpha virt. eigenvalues -- 4.71056 4.73079 4.73829 4.74996 4.76901 Alpha virt. eigenvalues -- 4.78054 4.78457 4.79642 4.80558 4.82306 Alpha virt. eigenvalues -- 4.84080 4.85449 4.88531 4.89907 4.90889 Alpha virt. eigenvalues -- 4.92393 4.93876 4.97128 4.97919 4.99379 Alpha virt. eigenvalues -- 5.00262 5.01972 5.04432 5.05551 5.05816 Alpha virt. eigenvalues -- 5.08425 5.10168 5.10890 5.11295 5.12388 Alpha virt. eigenvalues -- 5.13324 5.14533 5.16060 5.17597 5.19197 Alpha virt. eigenvalues -- 5.20766 5.21491 5.22063 5.23701 5.25759 Alpha virt. eigenvalues -- 5.25992 5.26369 5.27671 5.29009 5.29956 Alpha virt. eigenvalues -- 5.31949 5.33669 5.35165 5.37790 5.40177 Alpha virt. eigenvalues -- 5.40381 5.43918 5.44607 5.48128 5.49165 Alpha virt. eigenvalues -- 5.52138 5.53377 5.54309 5.56891 5.59501 Alpha virt. eigenvalues -- 5.59978 5.62986 5.65122 5.65688 5.68776 Alpha virt. eigenvalues -- 5.74911 5.78809 5.81513 5.82737 5.83874 Alpha virt. eigenvalues -- 5.85941 5.88607 5.90874 5.91368 5.93970 Alpha virt. eigenvalues -- 5.94279 5.96082 5.97138 6.00454 6.05410 Alpha virt. eigenvalues -- 6.06098 6.07264 6.08260 6.08636 6.12669 Alpha virt. eigenvalues -- 6.16696 6.18066 6.26383 6.27732 6.29052 Alpha virt. eigenvalues -- 6.30850 6.32322 6.35615 6.41716 6.46828 Alpha virt. eigenvalues -- 6.48095 6.48835 6.50854 6.52690 6.58610 Alpha virt. eigenvalues -- 6.59258 6.61072 6.63276 6.64846 6.66285 Alpha virt. eigenvalues -- 6.66696 6.70158 6.71671 6.73415 6.75230 Alpha virt. eigenvalues -- 6.78284 6.80928 6.83339 6.84515 6.85073 Alpha virt. eigenvalues -- 6.91970 6.93246 6.95846 6.96465 7.00547 Alpha virt. eigenvalues -- 7.02448 7.05588 7.07982 7.10472 7.14349 Alpha virt. eigenvalues -- 7.20181 7.22101 7.23795 7.29104 7.29464 Alpha virt. eigenvalues -- 7.36492 7.37427 7.43467 7.48982 7.52235 Alpha virt. eigenvalues -- 7.63626 7.73177 7.81970 7.86646 8.02425 Alpha virt. eigenvalues -- 8.23276 8.38084 8.41203 13.73176 15.22523 Alpha virt. eigenvalues -- 15.66816 15.97537 17.66366 17.84121 17.99184 Alpha virt. eigenvalues -- 18.56504 18.69402 19.79819 Beta occ. eigenvalues -- -19.36029 -19.31736 -19.31533 -19.30317 -10.36806 Beta occ. eigenvalues -- -10.34985 -10.30313 -10.28880 -10.28631 -10.27808 Beta occ. eigenvalues -- -1.27716 -1.24208 -1.02847 -0.97453 -0.87366 Beta occ. eigenvalues -- -0.86225 -0.80824 -0.80072 -0.70536 -0.66639 Beta occ. eigenvalues -- -0.63001 -0.60181 -0.60019 -0.57394 -0.56042 Beta occ. eigenvalues -- -0.54071 -0.52211 -0.50716 -0.49989 -0.49163 Beta occ. eigenvalues -- -0.48542 -0.47449 -0.47071 -0.46765 -0.44392 Beta occ. eigenvalues -- -0.42982 -0.41695 -0.39234 -0.36183 -0.34453 Beta virt. eigenvalues -- -0.02891 0.02907 0.03218 0.03618 0.04374 Beta virt. eigenvalues -- 0.05011 0.05245 0.05563 0.05980 0.07047 Beta virt. eigenvalues -- 0.07201 0.07787 0.08007 0.09167 0.09856 Beta virt. eigenvalues -- 0.10016 0.10830 0.11096 0.11645 0.12069 Beta virt. eigenvalues -- 0.12312 0.12722 0.13243 0.13336 0.13587 Beta virt. eigenvalues -- 0.14339 0.14447 0.14682 0.15211 0.15420 Beta virt. eigenvalues -- 0.16443 0.16674 0.16826 0.17989 0.18311 Beta virt. eigenvalues -- 0.18527 0.19215 0.19919 0.20007 0.20547 Beta virt. eigenvalues -- 0.20933 0.21078 0.21284 0.21946 0.22711 Beta virt. eigenvalues -- 0.22940 0.23421 0.23713 0.24112 0.24585 Beta virt. eigenvalues -- 0.25359 0.25627 0.26556 0.26864 0.27011 Beta virt. eigenvalues -- 0.27428 0.28130 0.28426 0.28838 0.29344 Beta virt. eigenvalues -- 0.29501 0.30133 0.30790 0.31581 0.31861 Beta virt. eigenvalues -- 0.32294 0.32709 0.33488 0.33902 0.34543 Beta virt. eigenvalues -- 0.34626 0.34767 0.35664 0.35785 0.36260 Beta virt. eigenvalues -- 0.36879 0.37123 0.37689 0.37993 0.38268 Beta virt. eigenvalues -- 0.38847 0.39155 0.39849 0.39943 0.40283 Beta virt. eigenvalues -- 0.40825 0.40967 0.41264 0.41463 0.42163 Beta virt. eigenvalues -- 0.42489 0.43022 0.43351 0.43470 0.44299 Beta virt. eigenvalues -- 0.44789 0.45109 0.45321 0.45784 0.46206 Beta virt. eigenvalues -- 0.46827 0.47304 0.47524 0.48033 0.48589 Beta virt. eigenvalues -- 0.49006 0.49369 0.50007 0.50405 0.50863 Beta virt. eigenvalues -- 0.51098 0.51890 0.52033 0.53010 0.53654 Beta virt. eigenvalues -- 0.53851 0.54131 0.54483 0.55139 0.55852 Beta virt. eigenvalues -- 0.56393 0.56874 0.57194 0.57693 0.58154 Beta virt. eigenvalues -- 0.59060 0.59881 0.60328 0.60784 0.61256 Beta virt. eigenvalues -- 0.61856 0.62546 0.63311 0.63787 0.64399 Beta virt. eigenvalues -- 0.64588 0.65405 0.65726 0.66958 0.67198 Beta virt. eigenvalues -- 0.68319 0.68891 0.69374 0.70069 0.70615 Beta virt. eigenvalues -- 0.71150 0.71767 0.72737 0.73452 0.73625 Beta virt. eigenvalues -- 0.74226 0.74338 0.75118 0.76066 0.76609 Beta virt. eigenvalues -- 0.76900 0.77929 0.78440 0.79280 0.79659 Beta virt. eigenvalues -- 0.80781 0.80950 0.81611 0.82112 0.82710 Beta virt. eigenvalues -- 0.83048 0.83493 0.84425 0.85037 0.85392 Beta virt. eigenvalues -- 0.85746 0.86314 0.86834 0.87419 0.88206 Beta virt. eigenvalues -- 0.88452 0.88923 0.89899 0.90501 0.90846 Beta virt. eigenvalues -- 0.91218 0.91875 0.92124 0.92577 0.92623 Beta virt. eigenvalues -- 0.93442 0.94521 0.94639 0.95533 0.96231 Beta virt. eigenvalues -- 0.96578 0.97337 0.97826 0.98445 0.98947 Beta virt. eigenvalues -- 0.99537 0.99911 1.00822 1.01154 1.01783 Beta virt. eigenvalues -- 1.02036 1.02371 1.02908 1.03559 1.04604 Beta virt. eigenvalues -- 1.05216 1.05681 1.05846 1.06768 1.07600 Beta virt. eigenvalues -- 1.07897 1.08655 1.08759 1.09518 1.10180 Beta virt. eigenvalues -- 1.10898 1.11404 1.11899 1.13174 1.13484 Beta virt. eigenvalues -- 1.14697 1.14952 1.15250 1.16108 1.16609 Beta virt. eigenvalues -- 1.17159 1.18092 1.18424 1.19302 1.19409 Beta virt. eigenvalues -- 1.20034 1.20790 1.21439 1.21983 1.23065 Beta virt. eigenvalues -- 1.24005 1.25125 1.25314 1.26463 1.27067 Beta virt. eigenvalues -- 1.27358 1.28868 1.29171 1.30449 1.31175 Beta virt. eigenvalues -- 1.31900 1.32224 1.32560 1.33284 1.34874 Beta virt. eigenvalues -- 1.35157 1.35528 1.35971 1.36770 1.37374 Beta virt. eigenvalues -- 1.37933 1.39512 1.40129 1.40379 1.41413 Beta virt. eigenvalues -- 1.42052 1.42745 1.43026 1.43494 1.44353 Beta virt. eigenvalues -- 1.45487 1.46066 1.47085 1.47586 1.47715 Beta virt. eigenvalues -- 1.49125 1.49739 1.50699 1.51221 1.51743 Beta virt. eigenvalues -- 1.52565 1.52893 1.53127 1.54207 1.54476 Beta virt. eigenvalues -- 1.55734 1.56530 1.56889 1.57642 1.58219 Beta virt. eigenvalues -- 1.58604 1.59573 1.60109 1.60483 1.60848 Beta virt. eigenvalues -- 1.61597 1.62118 1.62646 1.62957 1.63941 Beta virt. eigenvalues -- 1.65067 1.65450 1.65940 1.66661 1.66872 Beta virt. eigenvalues -- 1.67278 1.68495 1.69316 1.70588 1.71300 Beta virt. eigenvalues -- 1.71768 1.72174 1.72422 1.73197 1.73943 Beta virt. eigenvalues -- 1.74264 1.75150 1.76546 1.77385 1.77734 Beta virt. eigenvalues -- 1.78458 1.79987 1.80306 1.80720 1.81436 Beta virt. eigenvalues -- 1.81976 1.82872 1.84067 1.84568 1.85133 Beta virt. eigenvalues -- 1.86684 1.87107 1.87621 1.88396 1.89459 Beta virt. eigenvalues -- 1.90626 1.91123 1.91315 1.92914 1.94065 Beta virt. eigenvalues -- 1.94725 1.95659 1.95986 1.96897 1.97214 Beta virt. eigenvalues -- 1.98621 1.99606 2.00278 2.00950 2.02487 Beta virt. eigenvalues -- 2.03156 2.03878 2.04080 2.05567 2.06905 Beta virt. eigenvalues -- 2.07529 2.07780 2.08728 2.09430 2.10925 Beta virt. eigenvalues -- 2.11814 2.12391 2.13274 2.13959 2.15132 Beta virt. eigenvalues -- 2.15857 2.16718 2.17440 2.18668 2.19116 Beta virt. eigenvalues -- 2.19801 2.20802 2.21453 2.22804 2.23302 Beta virt. eigenvalues -- 2.25001 2.25751 2.26689 2.26899 2.27705 Beta virt. eigenvalues -- 2.29087 2.29681 2.30333 2.31749 2.32320 Beta virt. eigenvalues -- 2.32917 2.34684 2.35351 2.37335 2.38357 Beta virt. eigenvalues -- 2.38720 2.39219 2.40248 2.42370 2.43066 Beta virt. eigenvalues -- 2.44745 2.45295 2.47884 2.48376 2.49137 Beta virt. eigenvalues -- 2.49935 2.52029 2.52710 2.53440 2.55001 Beta virt. eigenvalues -- 2.56798 2.57689 2.59230 2.59442 2.62537 Beta virt. eigenvalues -- 2.62865 2.63468 2.66546 2.68550 2.69041 Beta virt. eigenvalues -- 2.70707 2.71964 2.73375 2.74671 2.76119 Beta virt. eigenvalues -- 2.77839 2.78408 2.78752 2.81539 2.82716 Beta virt. eigenvalues -- 2.83487 2.87277 2.91198 2.93363 2.95022 Beta virt. eigenvalues -- 2.98100 2.99723 3.00468 3.01844 3.03205 Beta virt. eigenvalues -- 3.06999 3.07361 3.08863 3.10240 3.12015 Beta virt. eigenvalues -- 3.14657 3.15896 3.17314 3.22059 3.22986 Beta virt. eigenvalues -- 3.25160 3.26377 3.27445 3.28732 3.29439 Beta virt. eigenvalues -- 3.30449 3.31427 3.32629 3.34212 3.36436 Beta virt. eigenvalues -- 3.37640 3.38586 3.39909 3.41130 3.43320 Beta virt. eigenvalues -- 3.44794 3.45295 3.45742 3.46807 3.48817 Beta virt. eigenvalues -- 3.50428 3.50976 3.52749 3.53379 3.54699 Beta virt. eigenvalues -- 3.55419 3.56591 3.57435 3.57979 3.58957 Beta virt. eigenvalues -- 3.59420 3.59941 3.61728 3.62776 3.63478 Beta virt. eigenvalues -- 3.65009 3.65724 3.66521 3.67762 3.68199 Beta virt. eigenvalues -- 3.70283 3.72143 3.72898 3.73310 3.73967 Beta virt. eigenvalues -- 3.74390 3.75057 3.76320 3.77809 3.78836 Beta virt. eigenvalues -- 3.80569 3.81659 3.82078 3.82468 3.84799 Beta virt. eigenvalues -- 3.85946 3.87386 3.88255 3.89127 3.91529 Beta virt. eigenvalues -- 3.92343 3.92689 3.93264 3.94760 3.95828 Beta virt. eigenvalues -- 3.97772 3.98483 3.98835 4.01201 4.03212 Beta virt. eigenvalues -- 4.03762 4.04243 4.04851 4.06089 4.06778 Beta virt. eigenvalues -- 4.08075 4.08986 4.10555 4.11590 4.12263 Beta virt. eigenvalues -- 4.14449 4.15169 4.16420 4.16759 4.17589 Beta virt. eigenvalues -- 4.18781 4.19664 4.21493 4.22620 4.24366 Beta virt. eigenvalues -- 4.25492 4.27180 4.28027 4.29960 4.30406 Beta virt. eigenvalues -- 4.31317 4.33500 4.34567 4.35582 4.37492 Beta virt. eigenvalues -- 4.38833 4.39695 4.41485 4.42948 4.44027 Beta virt. eigenvalues -- 4.46281 4.47553 4.48427 4.49882 4.51672 Beta virt. eigenvalues -- 4.52227 4.54098 4.56129 4.57187 4.57960 Beta virt. eigenvalues -- 4.58598 4.59437 4.60522 4.62217 4.62819 Beta virt. eigenvalues -- 4.64330 4.66357 4.66718 4.67945 4.68628 Beta virt. eigenvalues -- 4.70084 4.71149 4.73343 4.74154 4.75129 Beta virt. eigenvalues -- 4.77385 4.78502 4.78979 4.79776 4.81210 Beta virt. eigenvalues -- 4.82485 4.84290 4.85531 4.88915 4.89945 Beta virt. eigenvalues -- 4.91238 4.92599 4.94191 4.97386 4.98005 Beta virt. eigenvalues -- 4.99594 5.00368 5.02095 5.04458 5.05600 Beta virt. eigenvalues -- 5.05847 5.08439 5.10222 5.10939 5.11361 Beta virt. eigenvalues -- 5.12482 5.13408 5.14581 5.16122 5.17704 Beta virt. eigenvalues -- 5.19262 5.20807 5.21698 5.22129 5.23729 Beta virt. eigenvalues -- 5.25797 5.26048 5.26437 5.27725 5.29052 Beta virt. eigenvalues -- 5.29989 5.32029 5.33809 5.35237 5.37827 Beta virt. eigenvalues -- 5.40298 5.40421 5.43968 5.44664 5.48162 Beta virt. eigenvalues -- 5.49180 5.52223 5.53442 5.54322 5.56958 Beta virt. eigenvalues -- 5.59559 5.60037 5.63062 5.65162 5.65747 Beta virt. eigenvalues -- 5.68830 5.75005 5.79325 5.81622 5.83124 Beta virt. eigenvalues -- 5.83942 5.86046 5.88927 5.91139 5.91392 Beta virt. eigenvalues -- 5.94155 5.94388 5.96198 5.97473 6.00843 Beta virt. eigenvalues -- 6.06146 6.06418 6.07436 6.08477 6.10021 Beta virt. eigenvalues -- 6.13496 6.16828 6.18208 6.28360 6.29220 Beta virt. eigenvalues -- 6.31746 6.32218 6.33785 6.36528 6.42512 Beta virt. eigenvalues -- 6.47284 6.48489 6.49326 6.51421 6.54616 Beta virt. eigenvalues -- 6.58699 6.59879 6.61770 6.64347 6.65452 Beta virt. eigenvalues -- 6.67363 6.68443 6.70930 6.72108 6.74415 Beta virt. eigenvalues -- 6.75605 6.78954 6.81166 6.84602 6.88856 Beta virt. eigenvalues -- 6.89446 6.92121 6.93767 6.96207 6.97324 Beta virt. eigenvalues -- 7.01181 7.04997 7.06616 7.09809 7.11333 Beta virt. eigenvalues -- 7.14567 7.21400 7.22955 7.26636 7.29704 Beta virt. eigenvalues -- 7.30524 7.37317 7.39369 7.44892 7.49499 Beta virt. eigenvalues -- 7.55005 7.63649 7.73251 7.82231 7.87435 Beta virt. eigenvalues -- 8.03709 8.23280 8.38100 8.42222 13.75964 Beta virt. eigenvalues -- 15.22623 15.66850 15.98760 17.66387 17.84124 Beta virt. eigenvalues -- 17.99219 18.56512 18.69408 19.79854 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.566540 0.422986 -0.040690 -0.055713 -0.143073 -0.082484 2 C 0.422986 7.019045 0.316868 0.576298 -0.946323 0.077779 3 H -0.040690 0.316868 0.395707 0.000399 0.046914 0.010410 4 H -0.055713 0.576298 0.000399 0.473351 -0.179858 0.050013 5 C -0.143073 -0.946323 0.046914 -0.179858 7.628621 -0.927523 6 C -0.082484 0.077779 0.010410 0.050013 -0.927523 7.284591 7 H 0.006310 0.085497 0.007532 0.008496 -0.293379 0.478151 8 H -0.012357 0.025499 -0.003600 0.009214 -0.043577 0.260311 9 C -0.018150 -0.042969 0.011367 -0.000024 0.234343 -0.356232 10 H -0.036082 -0.058711 -0.003705 -0.001293 0.090039 -0.075201 11 C 0.008800 0.004296 -0.000083 -0.000304 -0.041052 0.037353 12 H 0.001247 0.001533 0.000101 -0.000325 -0.000454 -0.015735 13 H -0.000578 0.000649 -0.000226 0.000013 -0.004675 -0.004535 14 H 0.002119 0.003313 -0.000056 0.000149 -0.002644 -0.002868 15 C 0.036314 -0.162389 -0.041876 -0.085387 -0.708759 -0.130399 16 H 0.004558 -0.028561 -0.004379 -0.009709 0.021307 -0.020011 17 H 0.003151 0.006140 -0.003113 -0.004292 -0.123104 -0.038702 18 H -0.004931 -0.065285 0.001478 -0.012441 -0.039974 -0.001532 19 O 0.036014 0.113551 -0.002155 0.003057 -0.388738 0.065475 20 O 0.010145 0.039122 0.002389 0.025368 -0.290220 0.017756 21 O -0.008356 -0.033754 -0.007603 -0.001969 0.013763 0.009613 22 O 0.005148 0.000407 -0.000564 -0.000175 0.010173 -0.036147 23 H -0.000846 -0.002150 -0.000003 -0.000069 0.006486 0.004218 7 8 9 10 11 12 1 H 0.006310 -0.012357 -0.018150 -0.036082 0.008800 0.001247 2 C 0.085497 0.025499 -0.042969 -0.058711 0.004296 0.001533 3 H 0.007532 -0.003600 0.011367 -0.003705 -0.000083 0.000101 4 H 0.008496 0.009214 -0.000024 -0.001293 -0.000304 -0.000325 5 C -0.293379 -0.043577 0.234343 0.090039 -0.041052 -0.000454 6 C 0.478151 0.260311 -0.356232 -0.075201 0.037353 -0.015735 7 H 0.669494 0.016505 -0.071206 -0.016147 -0.022321 -0.004938 8 H 0.016505 0.459230 -0.011948 0.034280 -0.074241 -0.006064 9 C -0.071206 -0.011948 6.162380 0.323453 -0.558017 -0.009923 10 H -0.016147 0.034280 0.323453 0.750790 -0.232847 -0.005563 11 C -0.022321 -0.074241 -0.558017 -0.232847 6.747232 0.439305 12 H -0.004938 -0.006064 -0.009923 -0.005563 0.439305 0.363618 13 H -0.016391 -0.002066 -0.016819 -0.006084 0.405769 0.003485 14 H 0.006595 -0.007604 -0.098538 -0.060890 0.498006 -0.004696 15 C -0.158189 -0.057390 -0.038001 -0.000647 -0.005822 -0.000073 16 H -0.006804 -0.020404 0.001548 -0.000740 0.002439 0.000201 17 H -0.030059 -0.005213 0.003413 0.000517 -0.000634 -0.000065 18 H -0.014042 -0.003380 0.003188 -0.000019 -0.000232 0.000043 19 O 0.015307 -0.001478 -0.013440 -0.037665 0.007252 -0.000404 20 O -0.007018 -0.004313 -0.009364 0.008039 -0.000218 0.000427 21 O 0.003067 -0.008280 -0.017181 0.005153 -0.020076 -0.002515 22 O -0.003920 -0.013259 -0.163906 0.045566 0.044128 0.004072 23 H 0.000460 -0.000701 0.001598 0.023408 -0.012093 -0.001601 13 14 15 16 17 18 1 H -0.000578 0.002119 0.036314 0.004558 0.003151 -0.004931 2 C 0.000649 0.003313 -0.162389 -0.028561 0.006140 -0.065285 3 H -0.000226 -0.000056 -0.041876 -0.004379 -0.003113 0.001478 4 H 0.000013 0.000149 -0.085387 -0.009709 -0.004292 -0.012441 5 C -0.004675 -0.002644 -0.708759 0.021307 -0.123104 -0.039974 6 C -0.004535 -0.002868 -0.130399 -0.020011 -0.038702 -0.001532 7 H -0.016391 0.006595 -0.158189 -0.006804 -0.030059 -0.014042 8 H -0.002066 -0.007604 -0.057390 -0.020404 -0.005213 -0.003380 9 C -0.016819 -0.098538 -0.038001 0.001548 0.003413 0.003188 10 H -0.006084 -0.060890 -0.000647 -0.000740 0.000517 -0.000019 11 C 0.405769 0.498006 -0.005822 0.002439 -0.000634 -0.000232 12 H 0.003485 -0.004696 -0.000073 0.000201 -0.000065 0.000043 13 H 0.392411 -0.007013 0.001589 0.000264 0.000354 0.000070 14 H -0.007013 0.404203 0.000221 0.000188 -0.000098 -0.000023 15 C 0.001589 0.000221 7.390004 0.425609 0.536139 0.452505 16 H 0.000264 0.000188 0.425609 0.382074 0.004405 -0.003526 17 H 0.000354 -0.000098 0.536139 0.004405 0.412225 -0.014891 18 H 0.000070 -0.000023 0.452505 -0.003526 -0.014891 0.401648 19 O 0.000892 0.000447 0.073490 -0.002651 0.033171 -0.013180 20 O -0.000066 -0.000066 0.066946 -0.001096 0.007995 0.011688 21 O -0.003572 0.002153 -0.004445 0.000212 0.000160 -0.000977 22 O 0.007512 -0.029849 0.000993 0.000132 0.000100 -0.000077 23 H 0.000252 -0.000625 0.001034 0.000207 0.000035 -0.000017 19 20 21 22 23 1 H 0.036014 0.010145 -0.008356 0.005148 -0.000846 2 C 0.113551 0.039122 -0.033754 0.000407 -0.002150 3 H -0.002155 0.002389 -0.007603 -0.000564 -0.000003 4 H 0.003057 0.025368 -0.001969 -0.000175 -0.000069 5 C -0.388738 -0.290220 0.013763 0.010173 0.006486 6 C 0.065475 0.017756 0.009613 -0.036147 0.004218 7 H 0.015307 -0.007018 0.003067 -0.003920 0.000460 8 H -0.001478 -0.004313 -0.008280 -0.013259 -0.000701 9 C -0.013440 -0.009364 -0.017181 -0.163906 0.001598 10 H -0.037665 0.008039 0.005153 0.045566 0.023408 11 C 0.007252 -0.000218 -0.020076 0.044128 -0.012093 12 H -0.000404 0.000427 -0.002515 0.004072 -0.001601 13 H 0.000892 -0.000066 -0.003572 0.007512 0.000252 14 H 0.000447 -0.000066 0.002153 -0.029849 -0.000625 15 C 0.073490 0.066946 -0.004445 0.000993 0.001034 16 H -0.002651 -0.001096 0.000212 0.000132 0.000207 17 H 0.033171 0.007995 0.000160 0.000100 0.000035 18 H -0.013180 0.011688 -0.000977 -0.000077 -0.000017 19 O 8.711676 -0.303047 -0.000857 0.001393 0.000335 20 O -0.303047 8.892772 0.000384 0.000007 0.000009 21 O -0.000857 0.000384 8.764560 -0.186456 0.012584 22 O 0.001393 0.000007 -0.186456 8.455236 0.196855 23 H 0.000335 0.000009 0.012584 0.196855 0.590325 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.020210 -0.020916 -0.006004 -0.012870 0.013284 -0.014629 2 C -0.020916 -0.052851 0.015769 -0.005390 0.050614 -0.002965 3 H -0.006004 0.015769 0.000076 0.009192 -0.012837 0.010871 4 H -0.012870 -0.005390 0.009192 0.006161 0.000227 0.007467 5 C 0.013284 0.050614 -0.012837 0.000227 0.023192 -0.110921 6 C -0.014629 -0.002965 0.010871 0.007467 -0.110921 0.166352 7 H -0.005523 -0.009530 0.003302 0.000841 -0.087337 0.044546 8 H -0.000132 0.002128 0.000941 0.001012 -0.012026 0.003524 9 C 0.006553 0.009045 -0.003782 -0.000034 -0.014110 -0.019767 10 H -0.000678 0.004881 0.000269 0.000340 -0.009582 0.002032 11 C 0.000355 -0.001281 -0.000360 -0.000165 0.009668 0.002085 12 H -0.000026 -0.000326 -0.000025 -0.000007 0.002057 -0.000536 13 H 0.000270 0.000426 -0.000122 0.000013 0.003274 -0.000661 14 H -0.000141 -0.000137 0.000038 -0.000009 -0.000642 0.000883 15 C 0.019011 0.034758 -0.015876 -0.006838 0.086952 -0.087604 16 H 0.000681 -0.004444 -0.000405 -0.001595 -0.007005 -0.005877 17 H 0.000253 0.003435 -0.000135 0.000499 0.012401 0.005728 18 H 0.001726 0.005719 -0.001847 -0.000581 0.002191 -0.009100 19 O 0.010753 -0.026601 -0.002388 -0.007852 0.056535 0.023156 20 O -0.012088 0.001773 0.003250 0.008315 -0.019874 0.000564 21 O 0.000097 -0.003177 0.000626 -0.000603 0.001006 -0.000260 22 O -0.000363 0.000018 0.000111 0.000026 0.000343 0.000229 23 H -0.000119 0.000195 0.000035 0.000040 0.000004 -0.000035 7 8 9 10 11 12 1 H -0.005523 -0.000132 0.006553 -0.000678 0.000355 -0.000026 2 C -0.009530 0.002128 0.009045 0.004881 -0.001281 -0.000326 3 H 0.003302 0.000941 -0.003782 0.000269 -0.000360 -0.000025 4 H 0.000841 0.001012 -0.000034 0.000340 -0.000165 -0.000007 5 C -0.087337 -0.012026 -0.014110 -0.009582 0.009668 0.002057 6 C 0.044546 0.003524 -0.019767 0.002032 0.002085 -0.000536 7 H 0.044117 0.004841 0.017925 0.009375 -0.017774 -0.003312 8 H 0.004841 0.012133 -0.002922 -0.003210 0.004188 -0.000033 9 C 0.017925 -0.002922 0.027119 -0.003010 -0.015315 -0.002048 10 H 0.009375 -0.003210 -0.003010 0.005774 -0.004443 -0.000057 11 C -0.017774 0.004188 -0.015315 -0.004443 0.016581 0.002194 12 H -0.003312 -0.000033 -0.002048 -0.000057 0.002194 0.000885 13 H -0.004403 0.000874 -0.005540 -0.001471 0.005249 0.001251 14 H 0.001057 0.000084 0.002683 0.000714 -0.003497 -0.000734 15 C -0.001498 -0.009899 -0.002231 -0.003193 0.002652 0.000558 16 H -0.003423 -0.001605 0.000714 -0.000006 0.000087 0.000025 17 H 0.003105 0.001256 -0.001019 -0.000254 0.000309 0.000091 18 H -0.000187 -0.001259 -0.000109 -0.000099 0.000114 0.000014 19 O 0.006725 0.003372 0.005349 -0.000035 0.000400 0.000124 20 O -0.000211 -0.001204 -0.001775 0.001477 -0.000526 -0.000133 21 O -0.000155 -0.001452 0.002017 0.000841 -0.000504 -0.000163 22 O 0.000135 -0.000012 -0.000186 0.000283 -0.000384 -0.000011 23 H 0.000036 -0.000067 -0.000105 0.000017 0.000106 0.000013 13 14 15 16 17 18 1 H 0.000270 -0.000141 0.019011 0.000681 0.000253 0.001726 2 C 0.000426 -0.000137 0.034758 -0.004444 0.003435 0.005719 3 H -0.000122 0.000038 -0.015876 -0.000405 -0.000135 -0.001847 4 H 0.000013 -0.000009 -0.006838 -0.001595 0.000499 -0.000581 5 C 0.003274 -0.000642 0.086952 -0.007005 0.012401 0.002191 6 C -0.000661 0.000883 -0.087604 -0.005877 0.005728 -0.009100 7 H -0.004403 0.001057 -0.001498 -0.003423 0.003105 -0.000187 8 H 0.000874 0.000084 -0.009899 -0.001605 0.001256 -0.001259 9 C -0.005540 0.002683 -0.002231 0.000714 -0.001019 -0.000109 10 H -0.001471 0.000714 -0.003193 -0.000006 -0.000254 -0.000099 11 C 0.005249 -0.003497 0.002652 0.000087 0.000309 0.000114 12 H 0.001251 -0.000734 0.000558 0.000025 0.000091 0.000014 13 H 0.002131 -0.001230 -0.000233 0.000074 -0.000022 -0.000034 14 H -0.001230 0.000992 0.000026 -0.000024 -0.000007 0.000015 15 C -0.000233 0.000026 0.024353 0.020921 -0.022477 0.003792 16 H 0.000074 -0.000024 0.020921 -0.001701 0.000232 0.003523 17 H -0.000022 -0.000007 -0.022477 0.000232 0.001029 -0.002472 18 H -0.000034 0.000015 0.003792 0.003523 -0.002472 -0.001885 19 O 0.000158 -0.000224 -0.062420 -0.000240 0.001013 -0.007701 20 O -0.000047 0.000048 0.014597 0.001613 -0.003668 0.005034 21 O 0.000042 0.000131 0.002228 0.000017 0.000169 0.000092 22 O -0.000073 0.000006 -0.000021 -0.000005 -0.000005 0.000006 23 H 0.000014 -0.000008 -0.000071 0.000004 -0.000008 -0.000006 19 20 21 22 23 1 H 0.010753 -0.012088 0.000097 -0.000363 -0.000119 2 C -0.026601 0.001773 -0.003177 0.000018 0.000195 3 H -0.002388 0.003250 0.000626 0.000111 0.000035 4 H -0.007852 0.008315 -0.000603 0.000026 0.000040 5 C 0.056535 -0.019874 0.001006 0.000343 0.000004 6 C 0.023156 0.000564 -0.000260 0.000229 -0.000035 7 H 0.006725 -0.000211 -0.000155 0.000135 0.000036 8 H 0.003372 -0.001204 -0.001452 -0.000012 -0.000067 9 C 0.005349 -0.001775 0.002017 -0.000186 -0.000105 10 H -0.000035 0.001477 0.000841 0.000283 0.000017 11 C 0.000400 -0.000526 -0.000504 -0.000384 0.000106 12 H 0.000124 -0.000133 -0.000163 -0.000011 0.000013 13 H 0.000158 -0.000047 0.000042 -0.000073 0.000014 14 H -0.000224 0.000048 0.000131 0.000006 -0.000008 15 C -0.062420 0.014597 0.002228 -0.000021 -0.000071 16 H -0.000240 0.001613 0.000017 -0.000005 0.000004 17 H 0.001013 -0.003668 0.000169 -0.000005 -0.000008 18 H -0.007701 0.005034 0.000092 0.000006 -0.000006 19 O 0.465410 -0.176219 -0.000173 -0.000127 0.000013 20 O -0.176219 0.890113 -0.000345 0.000063 0.000025 21 O -0.000173 -0.000345 0.000067 -0.000154 -0.000029 22 O -0.000127 0.000063 -0.000154 0.000173 -0.000025 23 H 0.000013 0.000025 -0.000029 -0.000025 0.000030 Mulliken charges and spin densities: 1 2 1 H 0.299927 -0.000294 2 C -1.352842 0.001143 3 H 0.314887 0.000698 4 H 0.205203 -0.001813 5 C 2.081705 -0.012585 6 C -0.604301 0.015081 7 H 0.346998 0.002653 8 H 0.470837 0.000531 9 C 0.684427 -0.000549 10 H 0.254350 -0.000033 11 C -1.226640 -0.000260 12 H 0.238323 -0.000198 13 H 0.248767 -0.000057 14 H 0.297573 0.000024 15 C -1.591466 -0.002512 16 H 0.254738 0.001559 17 H 0.212367 -0.000546 18 H 0.303907 -0.003053 19 O -0.298444 0.289029 20 O -0.467639 0.710782 21 O -0.515608 0.000318 22 O -0.337370 0.000025 23 H 0.180298 0.000058 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.532823 -0.000265 5 C 2.081705 -0.012585 6 C 0.213534 0.018265 9 C 0.938778 -0.000583 11 C -0.441977 -0.000491 15 C -0.820454 -0.004552 19 O -0.298444 0.289029 20 O -0.467639 0.710782 21 O -0.515608 0.000318 22 O -0.157072 0.000082 APT charges: 1 1 H -0.000328 2 C -0.039520 3 H 0.025386 4 H 0.013503 5 C 0.451770 6 C -0.005283 7 H -0.006229 8 H 0.013009 9 C 0.449827 10 H -0.042890 11 C -0.014970 12 H 0.002590 13 H -0.005695 14 H 0.009018 15 C -0.035341 16 H 0.015525 17 H 0.000544 18 H 0.013276 19 O -0.331707 20 O -0.122165 21 O -0.329415 22 O -0.300170 23 H 0.239266 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.000959 5 C 0.451770 6 C 0.001496 9 C 0.406937 11 C -0.009057 15 C -0.005996 19 O -0.331707 20 O -0.122165 21 O -0.329415 22 O -0.060904 Electronic spatial extent (au): = 1774.3644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1670 Y= 0.2005 Z= 1.3935 Tot= 1.4178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8035 YY= -55.8551 ZZ= -63.0671 XY= -0.2269 XZ= -8.3224 YZ= -2.6335 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5616 YY= 7.3868 ZZ= 0.1748 XY= -0.2269 XZ= -8.3224 YZ= -2.6335 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.4993 YYY= 15.8271 ZZZ= -0.8992 XYY= 9.1422 XXY= 0.3104 XXZ= 4.7964 XZZ= 8.2728 YZZ= 3.8458 YYZ= -7.1891 XYZ= -4.4955 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1539.3200 YYYY= -419.1929 ZZZZ= -327.0886 XXXY= 9.1832 XXXZ= -27.0809 YYYX= 50.9728 YYYZ= -9.6045 ZZZX= 3.2749 ZZZY= -0.6950 XXYY= -292.2485 XXZZ= -314.6778 YYZZ= -125.3871 XXYZ= -13.6608 YYXZ= -5.7728 ZZXY= 6.4698 N-N= 6.000217805313D+02 E-N=-2.457869488389D+03 KE= 5.340870868035D+02 Exact polarizability: 106.330 -0.402 91.269 -0.238 -2.643 87.167 Approx polarizability: 103.777 -0.004 97.663 1.953 -2.900 99.256 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00025 -1.13236 -0.40405 -0.37771 2 C(13) 0.00242 2.72449 0.97217 0.90879 3 H(1) -0.00046 -2.05152 -0.73203 -0.68431 4 H(1) -0.00006 -0.25215 -0.08997 -0.08411 5 C(13) -0.00930 -10.45065 -3.72905 -3.48596 6 C(13) -0.00101 -1.13365 -0.40451 -0.37815 7 H(1) -0.00013 -0.57755 -0.20609 -0.19265 8 H(1) -0.00041 -1.81492 -0.64761 -0.60539 9 C(13) 0.00028 0.31861 0.11369 0.10628 10 H(1) 0.00014 0.63382 0.22616 0.21142 11 C(13) 0.00006 0.06877 0.02454 0.02294 12 H(1) 0.00000 -0.01283 -0.00458 -0.00428 13 H(1) 0.00003 0.12417 0.04431 0.04142 14 H(1) 0.00001 0.03166 0.01130 0.01056 15 C(13) 0.00350 3.93051 1.40250 1.31108 16 H(1) -0.00032 -1.42289 -0.50772 -0.47462 17 H(1) -0.00022 -0.98381 -0.35105 -0.32816 18 H(1) -0.00018 -0.81310 -0.29014 -0.27122 19 O(17) 0.03956 -23.97981 -8.55659 -7.99880 20 O(17) 0.04002 -24.25739 -8.65564 -8.09139 21 O(17) 0.00015 -0.09315 -0.03324 -0.03107 22 O(17) -0.00005 0.03070 0.01095 0.01024 23 H(1) 0.00000 -0.00165 -0.00059 -0.00055 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001400 0.002715 -0.004115 2 Atom -0.009981 0.015895 -0.005914 3 Atom -0.001799 -0.000263 0.002063 4 Atom -0.005768 0.005473 0.000295 5 Atom -0.003985 -0.006704 0.010689 6 Atom 0.001930 -0.003777 0.001846 7 Atom 0.001029 -0.000980 -0.000049 8 Atom 0.000431 -0.002274 0.001842 9 Atom 0.004772 -0.003365 -0.001407 10 Atom 0.009697 -0.005015 -0.004682 11 Atom 0.002144 -0.000866 -0.001279 12 Atom 0.001804 -0.000309 -0.001495 13 Atom 0.001134 -0.000586 -0.000548 14 Atom 0.001631 -0.000753 -0.000878 15 Atom 0.004707 -0.015390 0.010683 16 Atom -0.002689 -0.003610 0.006298 17 Atom -0.004876 -0.001616 0.006492 18 Atom -0.004491 -0.008163 0.012654 19 Atom -0.049232 0.428431 -0.379200 20 Atom -0.052725 0.804665 -0.751939 21 Atom 0.002667 -0.002402 -0.000265 22 Atom 0.001868 -0.000804 -0.001064 23 Atom 0.001473 -0.000486 -0.000987 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.007526 0.003066 0.003318 2 Atom 0.001807 0.005601 0.008753 3 Atom 0.001826 0.003159 0.003589 4 Atom 0.002048 0.002771 0.010292 5 Atom 0.001418 0.008139 0.003473 6 Atom -0.001389 0.007168 -0.001834 7 Atom -0.004752 0.005359 -0.004640 8 Atom -0.000442 0.003499 -0.000777 9 Atom -0.000991 0.003356 -0.000973 10 Atom 0.000172 0.000303 -0.000258 11 Atom -0.001285 0.000771 -0.000316 12 Atom -0.001953 0.000284 -0.000180 13 Atom -0.000827 0.000891 -0.000369 14 Atom -0.000576 0.000203 -0.000053 15 Atom -0.000951 -0.013183 -0.000511 16 Atom 0.000129 0.000592 0.000885 17 Atom 0.001222 -0.001969 -0.006060 18 Atom -0.001660 -0.006095 0.001085 19 Atom 1.029245 -0.563742 -0.696573 20 Atom 1.843791 -1.051057 -1.290812 21 Atom 0.000861 0.003087 0.000154 22 Atom 0.000628 0.000541 0.000195 23 Atom 0.001131 0.000337 0.000133 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0055 -2.938 -1.048 -0.980 0.7485 -0.5182 -0.4139 1 H(1) Bbb -0.0055 -2.913 -1.039 -0.972 0.1435 -0.4828 0.8639 Bcc 0.0110 5.851 2.088 1.952 0.6475 0.7060 0.2870 Baa -0.0144 -1.934 -0.690 -0.645 0.7540 0.1404 -0.6416 2 C(13) Bbb -0.0050 -0.672 -0.240 -0.224 0.6451 -0.3419 0.6833 Bcc 0.0194 2.606 0.930 0.869 0.1235 0.9292 0.3484 Baa -0.0036 -1.918 -0.684 -0.640 0.8241 0.1398 -0.5489 3 H(1) Bbb -0.0027 -1.445 -0.515 -0.482 -0.3915 0.8410 -0.3735 Bcc 0.0063 3.362 1.200 1.121 0.4094 0.5227 0.7478 Baa -0.0082 -4.364 -1.557 -1.456 -0.4367 -0.4988 0.7486 4 H(1) Bbb -0.0059 -3.134 -1.118 -1.045 0.8843 -0.3911 0.2552 Bcc 0.0141 7.498 2.676 2.501 0.1655 0.7734 0.6119 Baa -0.0077 -1.027 -0.366 -0.342 0.8277 0.3550 -0.4346 5 C(13) Bbb -0.0073 -0.981 -0.350 -0.327 -0.3939 0.9192 0.0007 Bcc 0.0150 2.007 0.716 0.670 0.3997 0.1706 0.9006 Baa -0.0054 -0.720 -0.257 -0.240 -0.6532 0.2529 0.7137 6 C(13) Bbb -0.0041 -0.548 -0.196 -0.183 0.2976 0.9525 -0.0652 Bcc 0.0094 1.268 0.452 0.423 0.6963 -0.1698 0.6974 Baa -0.0052 -2.766 -0.987 -0.923 -0.0979 0.6855 0.7214 7 H(1) Bbb -0.0047 -2.526 -0.901 -0.843 0.7726 0.5093 -0.3791 Bcc 0.0099 5.292 1.888 1.765 0.6274 -0.5202 0.5795 Baa -0.0026 -1.365 -0.487 -0.455 -0.5412 0.6416 0.5436 8 H(1) Bbb -0.0023 -1.204 -0.430 -0.402 0.5608 0.7571 -0.3352 Bcc 0.0048 2.569 0.917 0.857 0.6266 -0.1234 0.7695 Baa -0.0038 -0.510 -0.182 -0.170 -0.0850 0.8755 0.4757 9 C(13) Bbb -0.0026 -0.351 -0.125 -0.117 -0.4170 -0.4649 0.7810 Bcc 0.0064 0.861 0.307 0.287 0.9049 -0.1320 0.4046 Baa -0.0052 -2.754 -0.983 -0.919 -0.0200 0.8748 0.4840 10 H(1) Bbb -0.0045 -2.424 -0.865 -0.809 -0.0128 -0.4843 0.8748 Bcc 0.0097 5.178 1.848 1.727 0.9997 0.0113 0.0209 Baa -0.0015 -0.195 -0.070 -0.065 -0.0994 0.2924 0.9511 11 C(13) Bbb -0.0013 -0.179 -0.064 -0.060 0.3824 0.8937 -0.2348 Bcc 0.0028 0.374 0.134 0.125 0.9186 -0.3404 0.2006 Baa -0.0015 -0.812 -0.290 -0.271 0.0297 0.1933 0.9807 12 H(1) Bbb -0.0015 -0.785 -0.280 -0.262 0.5152 0.8378 -0.1808 Bcc 0.0030 1.597 0.570 0.533 0.8566 -0.5106 0.0747 Baa -0.0009 -0.501 -0.179 -0.167 -0.1622 0.5059 0.8472 13 H(1) Bbb -0.0009 -0.488 -0.174 -0.163 0.4832 0.7893 -0.3788 Bcc 0.0019 0.989 0.353 0.330 0.8603 -0.3479 0.3725 Baa -0.0009 -0.479 -0.171 -0.160 0.0344 0.4629 0.8857 14 H(1) Bbb -0.0009 -0.470 -0.168 -0.157 0.2338 0.8579 -0.4575 Bcc 0.0018 0.949 0.339 0.317 0.9717 -0.2228 0.0787 Baa -0.0155 -2.081 -0.743 -0.694 0.0884 0.9940 0.0639 15 C(13) Bbb -0.0057 -0.766 -0.273 -0.255 0.7762 -0.1090 0.6210 Bcc 0.0212 2.847 1.016 0.950 -0.6242 0.0053 0.7812 Baa -0.0037 -1.971 -0.703 -0.657 -0.0787 0.9934 -0.0833 16 H(1) Bbb -0.0027 -1.452 -0.518 -0.484 0.9947 0.0727 -0.0724 Bcc 0.0064 3.424 1.222 1.142 0.0659 0.0886 0.9939 Baa -0.0053 -2.819 -1.006 -0.940 0.9347 -0.3544 -0.0260 17 H(1) Bbb -0.0048 -2.562 -0.914 -0.855 0.3208 0.8102 0.4906 Bcc 0.0101 5.381 1.920 1.795 -0.1528 -0.4670 0.8710 Baa -0.0089 -4.748 -1.694 -1.584 0.4484 0.8901 0.0820 18 H(1) Bbb -0.0058 -3.097 -1.105 -1.033 0.8394 -0.4508 0.3036 Bcc 0.0147 7.845 2.799 2.617 -0.3072 0.0673 0.9493 Baa -0.8676 62.778 22.401 20.941 0.7999 -0.5955 0.0741 19 O(17) Bbb -0.7756 56.124 20.027 18.721 0.1883 0.3662 0.9113 Bcc 1.6432 -118.902 -42.427 -39.662 0.5698 0.7150 -0.4051 Baa -1.5263 110.442 39.408 36.840 0.8121 -0.4156 0.4095 20 O(17) Bbb -1.4799 107.082 38.210 35.719 -0.1244 0.5623 0.8175 Bcc 3.0062 -217.524 -77.618 -72.558 0.5700 0.7149 -0.4050 Baa -0.0027 0.196 0.070 0.065 -0.3725 0.8286 0.4180 21 O(17) Bbb -0.0020 0.145 0.052 0.048 -0.3887 -0.5483 0.7404 Bcc 0.0047 -0.341 -0.122 -0.114 0.8427 0.1134 0.5264 Baa -0.0012 0.086 0.031 0.029 -0.1030 -0.3119 0.9445 22 O(17) Bbb -0.0009 0.067 0.024 0.022 -0.2616 0.9246 0.2768 Bcc 0.0021 -0.153 -0.055 -0.051 0.9597 0.2186 0.1768 Baa -0.0010 -0.555 -0.198 -0.185 -0.2838 0.3666 0.8860 23 H(1) Bbb -0.0010 -0.530 -0.189 -0.177 -0.3213 0.8342 -0.4481 Bcc 0.0020 1.085 0.387 0.362 0.9034 0.4119 0.1190 --------------------------------------------------------------------------------- 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 --- -9.0516 -5.9183 -0.0009 -0.0006 -0.0002 1.5476 Low frequencies --- 50.7340 80.3452 89.8637 Diagonal vibrational polarizability: 34.5296020 45.0905486 40.8853796 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 -- 50.7139 80.3319 89.8630 Red. masses -- 4.3775 3.6419 5.0461 Frc consts -- 0.0066 0.0138 0.0240 IR Inten -- 2.5566 1.7918 5.4225 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.06 0.27 0.09 -0.10 -0.15 0.05 -0.10 -0.10 2 6 -0.03 -0.02 0.19 0.15 -0.04 -0.08 0.07 -0.03 -0.05 3 1 -0.10 -0.09 0.25 0.27 -0.06 -0.12 0.12 0.02 -0.09 4 1 -0.03 -0.01 0.18 0.17 0.02 0.01 0.09 0.00 -0.05 5 6 0.00 -0.02 0.05 0.04 -0.02 -0.05 0.02 -0.02 0.05 6 6 0.00 -0.02 0.07 -0.01 -0.14 -0.12 0.00 -0.03 0.11 7 1 0.00 -0.02 0.11 -0.06 -0.11 -0.28 -0.01 -0.03 0.16 8 1 0.01 0.02 0.06 -0.04 -0.31 -0.09 0.01 0.03 0.10 9 6 -0.02 -0.06 0.03 0.05 -0.09 -0.01 -0.05 -0.02 0.05 10 1 -0.03 -0.20 -0.01 0.12 -0.15 -0.05 -0.12 0.10 0.11 11 6 0.03 -0.04 0.19 0.15 -0.02 0.14 -0.09 -0.03 -0.18 12 1 0.07 -0.14 0.30 0.29 -0.09 0.12 -0.17 0.05 -0.24 13 1 0.04 0.10 0.24 0.06 0.03 0.18 0.01 -0.16 -0.26 14 1 0.02 -0.07 0.15 0.18 0.03 0.24 -0.13 0.01 -0.25 15 6 -0.06 -0.13 -0.06 0.08 0.08 0.03 -0.02 0.10 0.05 16 1 -0.12 -0.24 -0.01 0.16 0.09 0.01 -0.06 0.21 0.03 17 1 -0.06 -0.13 -0.19 0.01 0.09 0.07 -0.04 0.11 0.16 18 1 -0.04 -0.10 -0.07 0.09 0.13 0.08 0.00 0.09 -0.04 19 8 0.09 0.08 -0.01 -0.09 0.01 -0.02 0.04 -0.13 0.09 20 8 0.15 0.14 -0.06 -0.07 0.11 0.05 0.24 0.07 -0.13 21 8 -0.05 0.05 -0.12 -0.09 -0.03 0.01 0.04 -0.10 0.11 22 8 -0.10 -0.01 -0.22 -0.15 0.12 0.02 -0.22 0.15 -0.07 23 1 -0.16 -0.08 -0.33 -0.26 0.07 0.02 -0.37 0.19 0.22 4 5 6 A A A Frequencies -- 119.7060 187.6744 214.6996 Red. masses -- 5.4610 2.7635 1.1388 Frc consts -- 0.0461 0.0573 0.0309 IR Inten -- 1.5258 5.2733 10.3463 Atom AN X Y Z X Y Z X Y Z 1 1 0.32 0.06 0.26 0.33 -0.06 0.23 -0.25 0.04 -0.21 2 6 0.10 0.06 0.06 0.12 -0.01 0.04 0.02 0.01 0.03 3 1 -0.15 0.05 0.17 -0.11 0.00 0.13 0.36 -0.05 -0.08 4 1 0.16 0.08 -0.18 0.18 0.02 -0.21 -0.04 0.05 0.39 5 6 0.05 0.06 -0.02 0.03 0.00 0.04 0.01 0.00 0.01 6 6 0.00 0.01 0.04 -0.02 -0.07 0.03 0.00 -0.01 0.00 7 1 -0.04 0.01 0.06 -0.04 -0.06 0.00 -0.02 -0.01 -0.02 8 1 -0.02 0.03 0.04 0.04 -0.09 0.02 0.00 -0.03 0.01 9 6 0.02 -0.04 0.05 -0.08 -0.02 -0.04 -0.01 -0.01 0.00 10 1 0.03 0.02 0.07 -0.16 -0.07 -0.04 -0.02 -0.01 0.00 11 6 -0.04 -0.09 -0.02 0.04 0.09 -0.09 0.00 0.00 -0.02 12 1 -0.08 -0.03 -0.07 0.03 -0.02 0.07 -0.01 0.00 -0.02 13 1 -0.06 -0.16 -0.04 0.27 0.22 -0.10 0.01 -0.01 -0.02 14 1 -0.03 -0.10 0.00 -0.09 0.15 -0.29 -0.01 0.01 -0.03 15 6 -0.05 0.05 -0.15 -0.04 0.10 0.00 -0.01 0.02 -0.02 16 1 -0.06 -0.12 -0.09 0.02 -0.04 0.03 -0.22 0.37 -0.09 17 1 -0.15 0.06 -0.31 -0.22 0.12 -0.10 0.22 -0.01 0.28 18 1 0.02 0.19 -0.12 0.04 0.28 0.05 -0.07 -0.27 -0.28 19 8 0.18 0.19 -0.10 0.08 0.00 0.03 0.05 0.03 -0.01 20 8 -0.16 -0.25 0.13 0.05 -0.07 0.00 0.00 -0.04 0.01 21 8 0.08 -0.10 0.08 -0.19 0.06 -0.08 -0.03 0.00 -0.01 22 8 -0.14 0.10 -0.08 0.00 -0.07 0.10 -0.01 0.00 0.03 23 1 -0.26 0.14 0.18 0.01 -0.21 -0.30 -0.12 -0.17 -0.27 7 8 9 A A A Frequencies -- 226.3995 243.2640 252.5540 Red. masses -- 1.1221 1.2006 1.2168 Frc consts -- 0.0339 0.0419 0.0457 IR Inten -- 61.3070 20.2676 1.4787 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.02 0.04 -0.09 -0.01 -0.12 -0.21 -0.04 -0.26 2 6 -0.02 0.01 -0.01 -0.01 0.00 -0.04 0.06 -0.02 0.00 3 1 -0.09 0.04 0.01 0.08 0.01 -0.08 0.45 -0.10 -0.13 4 1 -0.02 -0.01 -0.08 -0.03 0.00 0.04 0.03 0.07 0.37 5 6 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 6 6 0.01 0.02 -0.01 0.01 0.02 0.02 -0.01 0.00 0.03 7 1 0.00 0.02 0.00 0.02 0.01 0.09 0.02 -0.01 0.03 8 1 0.02 0.02 -0.01 -0.01 0.09 0.02 -0.02 0.02 0.03 9 6 0.01 0.00 0.00 0.02 -0.01 0.02 -0.01 0.03 0.03 10 1 0.02 0.00 -0.01 0.01 0.00 0.03 -0.03 0.04 0.03 11 6 -0.03 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.05 0.00 12 1 0.05 0.10 -0.27 -0.20 -0.19 0.39 0.06 0.10 -0.13 13 1 -0.28 -0.25 -0.02 0.37 0.27 0.01 -0.09 -0.06 -0.02 14 1 0.10 0.01 0.26 -0.18 -0.15 -0.43 0.04 0.11 0.12 15 6 0.03 -0.01 0.02 0.01 -0.03 -0.02 -0.05 0.00 -0.04 16 1 0.11 -0.13 0.04 0.07 -0.18 0.01 0.08 -0.32 0.04 17 1 -0.04 0.00 -0.09 -0.07 -0.02 -0.15 -0.30 0.03 -0.33 18 1 0.04 0.08 0.13 0.02 0.07 0.08 0.04 0.29 0.13 19 8 0.00 0.00 0.01 -0.02 0.00 -0.01 0.00 -0.02 0.00 20 8 0.01 0.00 -0.01 -0.02 0.03 0.02 0.00 -0.01 0.01 21 8 0.01 0.00 0.00 0.04 -0.02 0.03 0.01 0.03 0.01 22 8 0.01 0.04 0.04 0.00 0.04 0.03 0.01 -0.03 -0.03 23 1 -0.30 -0.35 -0.63 -0.19 -0.19 -0.31 0.07 0.02 0.04 10 11 12 A A A Frequencies -- 253.4840 297.2850 308.2076 Red. masses -- 2.3688 2.9382 3.1343 Frc consts -- 0.0897 0.1530 0.1754 IR Inten -- 6.2449 2.4653 0.2529 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 -0.16 0.16 -0.19 0.21 0.11 0.24 -0.04 0.27 2 6 0.07 -0.08 -0.02 -0.12 0.06 0.12 0.13 -0.06 0.17 3 1 -0.16 -0.07 0.07 -0.10 -0.01 0.14 0.13 -0.27 0.25 4 1 0.15 -0.03 -0.28 -0.18 0.01 0.23 0.22 0.12 0.19 5 6 -0.03 -0.06 0.00 -0.04 0.05 0.01 -0.04 -0.03 0.00 6 6 -0.01 -0.03 0.05 -0.04 -0.05 -0.08 -0.01 0.00 -0.09 7 1 0.06 -0.04 0.03 -0.11 0.00 -0.32 0.04 0.00 -0.20 8 1 -0.08 -0.02 0.07 -0.09 -0.30 -0.04 0.00 -0.11 -0.08 9 6 0.02 0.04 0.09 0.04 -0.02 0.03 0.02 0.07 -0.06 10 1 -0.01 0.07 0.10 0.07 0.05 0.04 0.08 0.06 -0.08 11 6 0.08 0.09 -0.03 0.14 0.07 -0.01 -0.13 -0.07 0.06 12 1 0.14 0.13 -0.13 0.23 -0.02 0.04 -0.30 -0.10 0.24 13 1 0.09 -0.01 -0.07 0.28 0.15 -0.02 -0.15 0.07 0.12 14 1 0.06 0.22 0.02 0.06 0.20 -0.09 -0.10 -0.32 -0.04 15 6 -0.12 0.01 -0.08 -0.02 0.11 0.09 -0.07 0.05 0.01 16 1 -0.33 0.22 -0.10 0.12 0.07 0.07 -0.09 0.10 0.00 17 1 -0.05 0.00 0.09 -0.15 0.13 0.08 -0.13 0.06 0.06 18 1 -0.10 -0.11 -0.34 0.01 0.24 0.19 -0.03 0.09 -0.06 19 8 -0.08 -0.04 0.00 -0.03 0.01 0.00 -0.08 -0.08 0.02 20 8 -0.06 0.07 0.06 -0.01 -0.08 -0.15 -0.02 -0.07 -0.10 21 8 0.10 0.02 0.06 0.09 -0.07 0.07 0.07 0.05 -0.05 22 8 0.03 -0.04 -0.07 -0.01 -0.06 -0.06 0.09 0.14 0.02 23 1 -0.09 -0.19 -0.33 -0.12 -0.14 -0.13 0.02 0.08 -0.06 13 14 15 A A A Frequencies -- 329.9211 382.7387 415.4635 Red. masses -- 3.1453 2.0827 2.9277 Frc consts -- 0.2017 0.1798 0.2977 IR Inten -- 0.0938 4.7407 2.0539 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.12 0.00 0.13 0.00 0.12 0.16 0.05 -0.01 2 6 -0.13 0.03 0.03 0.08 -0.01 0.07 0.10 0.18 -0.01 3 1 -0.11 0.04 0.02 0.12 -0.16 0.11 0.13 0.18 -0.02 4 1 -0.19 -0.06 0.11 0.14 0.13 0.13 0.16 0.27 -0.05 5 6 0.00 0.00 0.03 -0.03 0.01 -0.05 0.01 0.16 0.05 6 6 0.05 0.03 0.03 0.01 0.10 0.10 -0.02 0.07 -0.06 7 1 0.04 0.00 0.25 0.08 0.03 0.55 -0.14 0.11 -0.18 8 1 0.15 0.22 -0.01 0.03 0.56 0.04 0.03 -0.09 -0.05 9 6 0.07 -0.12 -0.10 -0.01 -0.06 0.00 -0.02 -0.01 -0.05 10 1 0.05 -0.18 -0.12 -0.04 -0.08 0.00 0.02 0.02 -0.05 11 6 0.14 -0.09 -0.04 0.07 0.01 -0.02 0.03 0.03 0.01 12 1 0.25 -0.11 -0.12 0.18 0.00 -0.10 0.13 -0.04 0.03 13 1 0.08 -0.11 -0.03 0.08 -0.03 -0.04 0.03 0.11 0.04 14 1 0.16 0.00 0.05 0.06 0.14 0.03 0.03 0.09 0.04 15 6 -0.15 0.10 -0.09 0.06 -0.02 0.04 -0.01 -0.13 -0.09 16 1 -0.29 0.05 -0.05 0.14 0.03 0.00 -0.27 -0.29 0.02 17 1 -0.32 0.12 -0.15 0.13 -0.03 0.10 0.26 -0.17 -0.36 18 1 -0.03 0.24 -0.25 0.00 -0.09 0.12 -0.08 -0.32 -0.18 19 8 -0.03 -0.05 0.07 -0.08 0.01 -0.06 -0.08 -0.06 0.16 20 8 0.01 0.03 0.08 -0.08 -0.01 -0.12 0.02 -0.05 -0.02 21 8 0.00 -0.07 -0.11 -0.02 -0.04 -0.02 0.00 -0.07 0.01 22 8 0.05 0.11 0.07 -0.02 -0.01 0.03 -0.04 -0.03 0.01 23 1 0.02 0.13 0.15 -0.02 0.01 0.06 -0.07 -0.06 -0.01 16 17 18 A A A Frequencies -- 439.7766 469.0174 572.9030 Red. masses -- 3.5894 2.8818 3.2212 Frc consts -- 0.4090 0.3735 0.6229 IR Inten -- 4.7840 6.6925 8.5673 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.44 0.26 -0.02 0.07 -0.01 -0.01 -0.19 -0.07 2 6 -0.05 0.05 0.12 0.00 0.07 0.00 0.01 -0.06 -0.01 3 1 -0.16 -0.21 0.26 0.01 0.09 -0.01 0.04 0.08 -0.07 4 1 -0.13 -0.04 0.27 -0.02 0.03 0.01 0.01 -0.08 -0.07 5 6 0.13 0.01 -0.15 0.02 0.05 0.02 0.01 -0.03 0.09 6 6 0.06 0.04 -0.03 0.00 -0.06 0.07 0.16 0.08 -0.11 7 1 0.07 0.03 0.05 -0.07 -0.02 -0.16 0.26 0.04 0.10 8 1 0.01 0.13 -0.03 -0.16 -0.28 0.14 0.30 0.26 -0.16 9 6 0.02 0.05 0.03 0.11 -0.06 0.19 0.16 0.10 -0.08 10 1 0.05 0.09 0.03 0.05 -0.19 0.16 0.34 0.18 -0.10 11 6 -0.04 0.01 0.01 0.06 -0.15 -0.08 0.05 -0.06 -0.02 12 1 -0.15 0.06 0.02 -0.21 0.09 -0.21 -0.20 0.03 0.06 13 1 -0.06 -0.02 0.00 0.23 -0.49 -0.25 -0.07 -0.08 0.01 14 1 -0.03 -0.09 -0.03 -0.02 -0.18 -0.24 0.13 -0.37 -0.05 15 6 0.15 0.10 -0.17 0.02 -0.02 -0.02 -0.09 0.00 0.05 16 1 0.15 0.13 -0.18 -0.04 -0.08 0.01 -0.23 -0.01 0.08 17 1 0.07 0.11 -0.13 0.08 -0.03 -0.11 -0.21 0.01 0.03 18 1 0.19 0.15 -0.21 0.01 -0.06 -0.04 0.00 0.08 -0.11 19 8 -0.05 -0.19 -0.02 -0.07 0.01 0.01 -0.02 0.07 0.04 20 8 0.01 0.03 0.10 -0.05 -0.01 -0.08 -0.02 -0.01 -0.06 21 8 -0.06 0.03 0.07 -0.07 0.17 -0.02 -0.07 0.05 0.09 22 8 -0.09 -0.10 -0.01 0.03 0.02 -0.02 -0.13 -0.13 0.00 23 1 -0.02 -0.07 -0.02 0.17 0.10 0.02 -0.03 -0.09 -0.03 19 20 21 A A A Frequencies -- 609.4769 752.5772 818.3653 Red. masses -- 3.1727 5.1336 2.5311 Frc consts -- 0.6944 1.7131 0.9987 IR Inten -- 4.4996 4.9840 4.5124 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.06 -0.11 0.06 0.25 0.02 0.02 -0.31 0.01 2 6 -0.01 -0.01 0.01 0.04 0.25 0.01 -0.03 -0.15 0.02 3 1 -0.08 0.29 -0.07 0.06 0.27 0.00 0.05 -0.15 -0.01 4 1 -0.17 -0.34 -0.05 0.06 0.30 0.01 0.03 -0.05 0.00 5 6 0.18 -0.02 0.15 0.04 0.02 0.10 0.02 0.05 0.09 6 6 0.13 -0.14 0.12 0.11 -0.03 0.09 0.03 0.25 0.03 7 1 0.12 -0.13 0.07 0.08 0.01 -0.15 -0.09 0.35 -0.54 8 1 0.24 -0.18 0.10 0.24 -0.30 0.09 -0.08 -0.37 0.12 9 6 -0.06 0.01 -0.03 0.03 0.04 -0.03 0.02 0.02 0.06 10 1 -0.23 0.02 0.03 -0.08 0.04 0.00 -0.03 -0.15 0.01 11 6 -0.09 0.08 0.03 0.00 0.01 -0.01 -0.01 0.00 0.02 12 1 -0.02 0.01 0.08 -0.04 -0.01 0.05 0.02 0.06 -0.07 13 1 -0.20 0.20 0.10 -0.11 0.07 0.05 0.15 -0.10 -0.06 14 1 -0.03 0.05 0.12 0.07 -0.12 0.04 -0.10 0.16 -0.05 15 6 0.09 0.03 -0.07 -0.17 -0.06 0.16 0.05 0.02 -0.01 16 1 -0.18 -0.04 0.02 -0.18 -0.09 0.18 -0.08 -0.01 0.04 17 1 -0.01 0.04 -0.19 -0.16 -0.06 0.17 0.01 0.03 -0.09 18 1 0.21 0.11 -0.32 -0.19 -0.07 0.20 0.10 0.07 -0.12 19 8 -0.10 0.06 0.00 0.02 -0.20 -0.33 0.00 -0.03 -0.07 20 8 -0.09 0.00 -0.13 -0.02 0.05 0.05 -0.01 0.01 0.00 21 8 0.02 -0.04 -0.02 -0.01 -0.02 -0.02 -0.01 -0.08 -0.09 22 8 0.02 0.02 0.01 -0.02 -0.02 0.01 -0.04 -0.01 0.04 23 1 -0.02 0.00 0.01 -0.02 -0.01 0.01 -0.06 -0.02 0.05 22 23 24 A A A Frequencies -- 873.2331 893.7590 956.7137 Red. masses -- 2.8592 1.8206 1.4393 Frc consts -- 1.2845 0.8569 0.7762 IR Inten -- 1.3190 0.3963 0.6334 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.14 0.08 0.04 -0.12 0.03 -0.02 0.46 0.07 2 6 -0.02 0.05 -0.05 -0.03 -0.04 -0.01 0.05 -0.08 -0.08 3 1 0.00 -0.25 0.05 0.03 -0.15 0.00 -0.17 -0.37 0.11 4 1 0.06 0.26 0.06 0.04 0.10 0.01 -0.12 -0.28 0.19 5 6 -0.08 -0.03 -0.15 -0.05 0.03 0.01 0.06 0.05 -0.05 6 6 0.15 -0.05 0.11 -0.01 0.00 0.13 0.00 0.00 0.01 7 1 0.28 -0.04 -0.21 -0.10 0.05 -0.13 -0.04 0.01 0.00 8 1 -0.02 -0.26 0.17 0.00 -0.25 0.16 -0.05 0.01 0.02 9 6 0.11 0.06 0.05 -0.03 0.07 -0.09 0.00 0.00 0.00 10 1 -0.13 -0.09 0.05 -0.23 0.24 0.03 -0.04 0.02 0.02 11 6 -0.01 0.10 0.02 0.09 -0.10 -0.09 0.00 0.00 -0.01 12 1 -0.29 0.25 0.03 0.21 -0.33 0.15 -0.01 0.00 0.02 13 1 -0.13 -0.01 0.01 -0.25 0.25 0.13 -0.04 0.03 0.01 14 1 0.05 -0.17 -0.02 0.31 -0.35 0.16 0.03 -0.04 0.01 15 6 -0.06 -0.01 -0.04 0.03 0.03 -0.06 -0.06 0.05 0.10 16 1 0.27 0.08 -0.14 0.16 0.00 -0.08 -0.32 -0.24 0.25 17 1 0.00 -0.02 0.15 0.18 0.01 -0.06 0.23 0.01 -0.26 18 1 -0.17 -0.05 0.24 -0.07 -0.06 0.11 -0.17 -0.21 0.03 19 8 0.00 0.06 0.11 0.00 0.00 0.00 0.01 0.01 0.00 20 8 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.10 -0.12 0.00 0.04 0.05 0.00 0.00 0.00 22 8 -0.05 -0.02 0.05 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 1 -0.07 -0.03 0.06 0.03 0.00 -0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 965.2893 991.5069 1015.6408 Red. masses -- 1.9022 1.7678 2.0389 Frc consts -- 1.0443 1.0239 1.2391 IR Inten -- 7.0672 3.7013 5.5307 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.15 0.07 0.09 -0.29 0.07 -0.14 0.04 -0.11 2 6 -0.01 0.03 -0.05 -0.09 -0.05 -0.01 0.06 -0.02 0.06 3 1 0.00 -0.21 0.04 0.09 -0.24 0.00 -0.07 0.32 -0.02 4 1 0.03 0.15 0.07 0.09 0.29 0.02 -0.10 -0.38 -0.06 5 6 0.02 -0.04 -0.06 -0.06 0.08 0.06 -0.01 0.01 0.02 6 6 0.15 0.06 -0.02 0.08 -0.07 -0.01 0.00 -0.01 -0.01 7 1 0.21 0.07 -0.22 -0.02 -0.06 0.11 0.11 -0.04 0.00 8 1 0.21 -0.15 -0.01 0.44 -0.05 -0.09 0.10 0.01 -0.04 9 6 -0.10 -0.05 0.02 0.01 -0.08 -0.03 -0.02 0.02 0.00 10 1 -0.13 -0.02 0.04 0.18 -0.09 -0.08 0.08 -0.01 -0.04 11 6 -0.08 -0.10 -0.01 -0.05 0.04 0.04 -0.03 -0.05 0.02 12 1 0.42 -0.33 -0.06 -0.10 0.14 -0.06 0.16 -0.09 -0.06 13 1 0.17 0.11 0.01 0.07 -0.08 -0.04 0.16 -0.04 -0.03 14 1 -0.20 0.43 0.07 -0.14 0.15 -0.07 -0.12 0.20 -0.01 15 6 -0.04 -0.04 0.02 0.00 0.09 -0.04 -0.07 0.05 -0.07 16 1 0.00 0.06 -0.02 0.08 -0.11 0.00 0.31 -0.03 -0.12 17 1 -0.19 -0.02 0.15 0.39 0.04 -0.22 0.30 0.00 0.00 18 1 0.03 0.07 -0.01 -0.20 -0.18 0.16 -0.32 -0.17 0.37 19 8 0.00 0.03 0.04 0.00 -0.02 -0.03 -0.01 -0.02 0.00 20 8 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 21 8 0.00 0.06 0.06 -0.02 0.01 0.06 0.13 0.08 -0.08 22 8 0.01 0.00 -0.01 0.04 0.01 -0.03 -0.11 -0.05 0.09 23 1 0.05 0.02 -0.03 0.00 0.00 -0.02 0.07 0.01 0.01 28 29 30 A A A Frequencies -- 1027.4121 1098.4527 1119.7317 Red. masses -- 2.5213 1.7552 2.1897 Frc consts -- 1.5681 1.2478 1.6176 IR Inten -- 1.5814 7.3461 4.2886 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.12 0.12 -0.02 -0.21 -0.03 0.05 0.29 0.06 2 6 -0.09 0.02 -0.06 -0.03 0.03 0.05 0.02 0.03 -0.07 3 1 0.09 -0.36 0.02 0.06 0.16 -0.04 -0.07 -0.19 0.05 4 1 0.12 0.48 0.06 0.05 0.13 -0.09 -0.01 0.06 0.12 5 6 -0.02 0.00 0.01 -0.06 -0.04 -0.02 -0.04 -0.06 0.07 6 6 -0.03 -0.07 -0.01 0.03 -0.05 -0.06 -0.06 -0.03 0.06 7 1 -0.12 -0.07 0.15 0.48 -0.15 0.01 0.14 -0.06 -0.01 8 1 -0.01 0.06 -0.03 -0.23 0.17 -0.02 0.23 -0.07 -0.01 9 6 -0.01 -0.02 0.00 0.01 0.12 0.10 -0.11 0.18 -0.09 10 1 -0.01 -0.02 0.00 -0.12 0.15 0.14 0.11 0.13 -0.17 11 6 -0.01 0.01 -0.01 -0.02 -0.07 -0.02 0.08 -0.08 0.12 12 1 0.01 -0.01 0.01 0.23 -0.21 -0.01 -0.02 0.16 -0.16 13 1 -0.03 0.02 0.01 0.08 0.08 0.02 0.45 -0.51 -0.14 14 1 0.01 -0.01 0.01 -0.02 0.11 0.08 -0.12 0.02 -0.20 15 6 0.09 -0.01 0.06 0.04 0.09 0.04 0.04 -0.01 -0.02 16 1 -0.34 -0.04 0.17 -0.21 -0.17 0.17 0.05 0.03 -0.04 17 1 -0.13 0.02 -0.14 0.25 0.05 -0.32 0.00 0.00 -0.01 18 1 0.27 0.10 -0.36 -0.02 -0.13 -0.11 0.08 0.05 -0.07 19 8 0.01 0.01 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 21 8 0.16 0.10 -0.09 -0.05 -0.06 -0.05 0.00 -0.04 0.00 22 8 -0.13 -0.06 0.10 0.02 0.01 -0.01 0.01 0.00 -0.01 23 1 0.10 0.02 0.01 -0.06 -0.01 0.03 -0.05 -0.02 0.00 31 32 33 A A A Frequencies -- 1150.9009 1192.0651 1225.3587 Red. masses -- 1.8418 2.4588 2.7464 Frc consts -- 1.4373 2.0586 2.4297 IR Inten -- 19.8130 42.0041 16.0752 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.12 0.04 0.12 0.15 0.11 0.03 -0.48 0.00 2 6 0.00 0.01 -0.04 -0.02 -0.02 -0.09 -0.09 -0.05 0.06 3 1 -0.04 -0.12 0.03 -0.05 -0.36 0.05 0.21 -0.02 -0.08 4 1 -0.01 0.02 0.08 -0.02 0.08 0.19 0.06 0.11 -0.18 5 6 0.00 -0.01 0.04 0.06 0.09 0.18 0.22 0.16 -0.15 6 6 -0.07 -0.04 0.08 -0.01 -0.03 -0.13 0.02 -0.09 0.02 7 1 -0.18 -0.02 0.09 -0.02 -0.06 0.19 -0.40 0.00 0.13 8 1 -0.11 -0.06 0.10 0.17 0.23 -0.20 -0.09 0.12 0.02 9 6 0.19 0.04 -0.03 -0.02 0.05 0.17 -0.03 0.13 -0.02 10 1 0.62 0.22 -0.09 -0.22 0.16 0.27 -0.05 0.24 0.02 11 6 -0.12 -0.02 -0.03 0.02 -0.01 -0.04 0.01 -0.05 0.05 12 1 0.27 -0.19 -0.07 0.04 -0.11 0.09 0.09 0.00 -0.09 13 1 0.07 0.26 0.03 -0.07 0.09 0.03 0.23 -0.17 -0.05 14 1 -0.17 0.37 0.11 0.12 -0.09 0.10 -0.08 0.07 -0.04 15 6 0.01 -0.02 -0.02 -0.04 -0.05 -0.08 -0.07 -0.04 0.04 16 1 0.06 0.04 -0.05 0.29 0.13 -0.20 -0.09 0.00 0.04 17 1 -0.04 -0.01 0.06 -0.04 -0.04 0.26 -0.20 -0.03 0.21 18 1 0.04 0.04 0.00 -0.04 0.12 0.18 -0.12 -0.03 0.19 19 8 0.00 0.00 0.00 -0.05 0.02 -0.03 0.01 -0.02 0.02 20 8 0.00 0.00 0.00 0.04 -0.02 0.02 -0.02 0.01 -0.01 21 8 -0.04 -0.02 -0.02 -0.01 -0.04 -0.06 -0.01 -0.02 -0.02 22 8 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 0.00 23 1 0.00 -0.01 -0.01 -0.04 0.00 0.03 -0.03 -0.01 0.01 34 35 36 A A A Frequencies -- 1272.0619 1282.8625 1325.1963 Red. masses -- 1.8915 5.1753 2.2576 Frc consts -- 1.8034 5.0182 2.3359 IR Inten -- 19.1051 0.7700 11.6015 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.02 -0.10 0.18 0.03 0.17 -0.07 -0.01 -0.09 2 6 0.05 -0.02 0.02 -0.06 0.05 -0.05 0.05 -0.04 -0.01 3 1 -0.09 0.07 0.04 0.11 -0.13 -0.04 -0.17 -0.10 0.09 4 1 -0.03 -0.18 -0.04 0.04 0.28 0.10 -0.07 -0.23 0.07 5 6 -0.10 0.06 -0.07 0.15 -0.16 0.15 -0.13 0.21 0.04 6 6 -0.01 -0.01 0.00 -0.04 0.05 -0.07 0.05 -0.07 -0.01 7 1 -0.19 0.02 0.06 -0.03 0.04 -0.01 0.27 -0.12 0.02 8 1 0.75 -0.13 -0.16 -0.48 0.16 0.02 -0.40 0.14 0.07 9 6 -0.03 0.01 0.11 0.00 -0.02 -0.01 0.07 0.03 -0.08 10 1 0.19 0.27 0.13 -0.08 -0.13 -0.02 -0.45 -0.31 -0.04 11 6 0.01 0.00 -0.03 0.01 0.01 -0.01 -0.03 -0.02 0.03 12 1 0.00 -0.06 0.08 -0.03 0.01 0.01 0.06 0.04 -0.11 13 1 -0.03 0.03 0.00 -0.05 0.02 0.01 0.09 0.02 0.01 14 1 0.08 -0.05 0.06 0.01 -0.02 -0.01 -0.09 0.08 -0.03 15 6 0.04 -0.02 0.03 -0.06 0.06 -0.05 0.04 -0.07 -0.01 16 1 -0.08 0.07 0.02 0.24 -0.14 -0.05 -0.06 0.23 -0.08 17 1 -0.13 0.00 -0.06 0.29 0.01 0.03 -0.16 -0.03 0.03 18 1 0.12 0.04 -0.14 -0.18 -0.09 0.14 0.16 0.19 -0.01 19 8 0.10 -0.06 0.04 0.26 -0.13 0.13 0.07 -0.06 0.00 20 8 -0.09 0.05 -0.04 -0.26 0.14 -0.12 -0.05 0.03 -0.01 21 8 -0.01 -0.02 -0.05 0.01 0.01 0.01 0.00 0.01 0.04 22 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 23 1 -0.04 -0.01 0.03 0.01 0.00 0.00 0.03 0.01 -0.02 37 38 39 A A A Frequencies -- 1349.5438 1381.6933 1405.8064 Red. masses -- 1.2849 1.1842 1.2672 Frc consts -- 1.3788 1.3319 1.4755 IR Inten -- 0.2080 2.4303 73.2539 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.16 0.01 0.01 0.02 0.02 -0.05 0.08 -0.02 2 6 -0.02 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 3 1 0.05 -0.13 0.02 0.01 0.01 -0.01 -0.09 0.07 0.00 4 1 -0.06 -0.08 0.01 -0.01 -0.02 0.01 0.05 0.08 0.03 5 6 0.05 0.08 -0.01 -0.02 0.02 0.01 -0.03 0.02 0.02 6 6 -0.05 0.00 0.03 0.04 0.00 0.00 0.08 -0.01 0.00 7 1 0.65 -0.13 -0.15 0.13 -0.01 -0.04 -0.10 0.03 0.00 8 1 -0.04 0.00 0.03 -0.23 0.00 0.06 -0.30 0.04 0.08 9 6 -0.09 -0.02 0.03 -0.03 -0.08 -0.02 -0.06 -0.03 -0.01 10 1 0.56 -0.17 -0.21 0.11 0.67 0.20 0.23 0.28 0.01 11 6 0.01 0.03 -0.04 0.04 -0.01 0.03 0.04 -0.02 0.00 12 1 0.01 -0.07 0.09 -0.17 0.13 -0.01 -0.12 0.06 0.01 13 1 -0.11 0.00 -0.02 -0.10 -0.03 0.06 -0.14 0.02 0.06 14 1 0.09 -0.13 0.01 -0.09 0.13 -0.10 -0.06 0.12 -0.08 15 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 16 1 -0.05 0.04 -0.01 -0.01 0.04 -0.02 -0.05 0.03 -0.01 17 1 -0.05 -0.01 0.07 0.01 -0.01 -0.01 -0.02 0.00 0.01 18 1 0.01 0.05 0.07 0.02 0.03 0.02 0.00 0.02 0.05 19 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.00 0.00 -0.01 -0.03 -0.01 0.00 0.05 -0.03 22 8 0.00 0.00 0.00 -0.02 0.02 0.00 0.04 -0.02 0.00 23 1 -0.01 0.00 0.00 0.46 0.15 -0.29 -0.65 -0.21 0.41 40 41 42 A A A Frequencies -- 1409.3645 1414.6601 1423.7688 Red. masses -- 1.2941 1.3171 1.2681 Frc consts -- 1.5144 1.5530 1.5146 IR Inten -- 13.4765 5.7497 42.3937 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.27 0.11 0.03 -0.05 0.02 -0.03 0.31 0.11 2 6 -0.01 -0.09 0.00 -0.01 0.01 0.01 -0.01 -0.10 -0.01 3 1 -0.01 0.32 -0.14 0.08 -0.06 -0.01 -0.09 0.40 -0.14 4 1 0.16 0.27 0.05 -0.02 -0.04 -0.06 0.18 0.34 0.13 5 6 0.01 0.04 -0.01 0.04 0.01 -0.02 -0.01 0.01 0.00 6 6 0.01 -0.01 0.01 -0.07 0.01 0.01 0.02 -0.02 0.00 7 1 0.03 -0.01 -0.04 0.20 -0.05 -0.01 -0.07 0.01 -0.04 8 1 -0.05 0.05 0.01 0.21 -0.05 -0.05 0.02 0.08 -0.01 9 6 -0.01 -0.01 0.00 0.03 0.02 -0.01 -0.03 0.05 0.03 10 1 0.08 0.00 -0.02 -0.17 -0.08 0.01 0.13 -0.30 -0.14 11 6 -0.02 0.04 0.00 0.06 -0.10 -0.01 0.03 -0.04 -0.03 12 1 0.15 -0.09 0.04 -0.40 0.26 -0.13 -0.20 0.06 0.02 13 1 0.07 -0.12 -0.08 -0.19 0.37 0.22 -0.11 0.17 0.08 14 1 0.04 -0.16 0.00 -0.12 0.42 -0.02 0.00 0.19 0.06 15 6 -0.08 -0.03 0.07 -0.05 -0.01 0.04 0.04 0.01 -0.04 16 1 0.41 0.19 -0.12 0.22 0.06 -0.05 -0.25 -0.05 0.06 17 1 0.27 -0.07 -0.29 0.13 -0.04 -0.13 -0.15 0.03 0.14 18 1 0.17 0.18 -0.36 0.08 0.07 -0.21 -0.08 -0.06 0.22 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 23 1 0.01 0.01 -0.01 -0.10 -0.03 0.07 0.21 0.07 -0.13 43 44 45 A A A Frequencies -- 1433.0039 1464.6066 1478.1653 Red. masses -- 1.4539 1.0777 1.0562 Frc consts -- 1.7591 1.3620 1.3597 IR Inten -- 5.0510 4.7450 1.5102 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.19 -0.14 0.05 0.12 0.11 0.33 0.09 0.34 2 6 0.03 0.06 0.00 -0.02 -0.02 0.01 -0.03 0.02 -0.01 3 1 -0.09 -0.21 0.14 0.18 0.04 -0.09 0.42 0.06 -0.20 4 1 -0.09 -0.17 -0.01 0.00 -0.03 -0.09 -0.19 -0.30 0.01 5 6 -0.04 -0.02 0.01 0.00 0.01 0.00 -0.03 -0.01 0.01 6 6 0.12 -0.02 -0.02 0.00 0.05 -0.05 0.02 -0.02 0.01 7 1 -0.42 0.07 0.15 0.11 -0.08 0.63 -0.12 0.05 -0.21 8 1 -0.26 -0.01 0.07 -0.12 -0.62 0.07 0.03 0.23 -0.02 9 6 -0.08 0.07 0.04 -0.01 0.01 0.00 0.00 0.01 0.01 10 1 0.32 -0.30 -0.20 0.01 -0.02 -0.02 0.01 -0.03 -0.01 11 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.14 -0.03 0.11 -0.01 0.02 -0.02 -0.01 -0.04 0.05 13 1 -0.09 0.03 0.02 0.07 0.02 -0.01 -0.04 -0.04 -0.01 14 1 0.04 0.13 0.08 0.04 -0.03 0.05 -0.01 0.04 0.00 15 6 -0.03 0.00 0.03 0.01 -0.01 0.00 0.02 -0.01 0.02 16 1 0.22 0.06 -0.05 -0.07 0.17 -0.04 -0.06 0.33 -0.08 17 1 0.09 -0.02 -0.16 -0.07 0.00 -0.14 -0.15 0.01 -0.33 18 1 0.05 0.01 -0.19 -0.04 -0.03 0.12 -0.08 -0.10 0.15 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.22 0.07 -0.14 -0.01 0.00 0.01 -0.03 -0.01 0.02 46 47 48 A A A Frequencies -- 1491.8129 1493.7268 1501.7843 Red. masses -- 1.0510 1.0591 1.0865 Frc consts -- 1.3782 1.3923 1.4438 IR Inten -- 0.8134 8.1237 4.8995 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.23 0.09 0.15 -0.17 0.06 -0.12 -0.22 -0.22 2 6 0.01 0.00 -0.03 0.00 0.00 -0.02 0.02 0.01 -0.01 3 1 -0.18 0.20 -0.02 -0.15 0.16 -0.02 -0.38 0.00 0.16 4 1 -0.11 -0.04 0.44 -0.07 0.00 0.32 0.07 0.20 0.19 5 6 0.00 0.01 -0.01 0.01 0.02 -0.01 0.05 -0.04 0.00 6 6 0.01 0.00 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 7 1 0.00 0.00 0.03 0.08 -0.03 0.10 0.01 0.01 -0.04 8 1 -0.03 -0.03 0.01 0.02 -0.11 0.00 0.06 0.02 -0.02 9 6 -0.02 -0.01 0.01 0.03 0.01 -0.02 0.01 0.00 0.00 10 1 0.06 0.04 0.00 -0.11 0.01 0.02 -0.04 0.01 0.02 11 6 -0.02 -0.02 0.02 0.02 0.02 -0.01 0.00 0.00 0.00 12 1 0.09 0.20 -0.36 -0.07 -0.24 0.42 0.02 -0.01 0.01 13 1 0.18 0.31 0.08 -0.25 -0.40 -0.10 -0.04 -0.02 0.00 14 1 0.05 -0.26 -0.03 -0.09 0.31 -0.02 -0.02 0.01 -0.04 15 6 0.01 0.02 0.01 0.01 0.02 0.01 0.01 -0.03 0.02 16 1 0.19 -0.08 0.00 0.17 -0.12 0.01 -0.16 0.50 -0.12 17 1 -0.24 0.04 -0.02 -0.20 0.04 0.04 -0.03 -0.02 -0.45 18 1 -0.08 -0.27 -0.17 -0.06 -0.23 -0.17 -0.09 0.00 0.33 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 -0.01 0.00 0.00 -0.03 -0.01 0.02 0.01 0.00 -0.01 49 50 51 A A A Frequencies -- 1509.1313 1515.8243 3043.8394 Red. masses -- 1.0490 1.0572 1.0842 Frc consts -- 1.4075 1.4312 5.9182 IR Inten -- 8.9817 6.4038 15.1142 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.07 0.01 0.26 -0.20 0.14 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.02 -0.03 0.00 0.00 0.00 3 1 -0.05 0.04 0.00 -0.05 0.19 -0.06 0.00 0.00 0.00 4 1 -0.03 -0.01 0.10 -0.15 -0.12 0.36 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 7 1 0.03 0.00 -0.06 -0.07 0.01 0.08 0.01 0.05 0.01 8 1 -0.03 0.04 0.01 0.03 -0.08 0.00 -0.04 -0.02 -0.14 9 6 -0.01 -0.02 -0.03 0.00 0.01 0.01 -0.02 0.03 -0.07 10 1 -0.04 0.11 0.02 -0.01 -0.02 0.00 0.25 -0.30 0.89 11 6 -0.03 -0.01 -0.04 0.01 0.00 0.01 0.00 0.00 0.01 12 1 -0.38 0.05 0.19 0.06 -0.02 -0.02 -0.01 -0.02 -0.01 13 1 0.52 0.00 -0.15 -0.09 -0.01 0.02 -0.02 0.04 -0.11 14 1 0.28 0.11 0.61 -0.05 -0.01 -0.10 0.01 0.00 0.00 15 6 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.00 0.00 0.00 16 1 -0.04 0.01 0.00 -0.26 -0.04 0.06 0.00 0.00 0.01 17 1 0.07 -0.01 0.01 0.47 -0.07 0.16 0.00 -0.01 0.00 18 1 0.02 0.07 0.03 0.18 0.49 0.15 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 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 -0.04 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 52 53 54 A A A Frequencies -- 3054.7318 3059.2502 3066.9079 Red. masses -- 1.0370 1.0365 1.0579 Frc consts -- 5.7015 5.7155 5.8628 IR Inten -- 13.1154 8.4493 25.2259 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.04 0.01 -0.04 -0.11 -0.04 0.12 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.02 0.02 0.06 -0.06 -0.06 -0.16 4 1 0.00 0.00 0.00 -0.05 0.03 -0.01 0.15 -0.07 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.04 -0.05 7 1 0.02 0.10 0.01 -0.03 -0.13 -0.02 -0.13 -0.59 -0.09 8 1 -0.02 -0.01 -0.09 0.03 0.02 0.15 0.15 0.09 0.65 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.01 -0.01 0.04 0.01 -0.01 0.04 0.03 -0.04 0.12 11 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.25 -0.43 -0.31 -0.01 -0.02 -0.02 -0.03 -0.06 -0.04 13 1 0.15 -0.22 0.61 0.01 -0.01 0.03 0.02 -0.02 0.06 14 1 0.37 0.13 -0.20 0.02 0.01 -0.01 0.06 0.02 -0.03 15 6 0.00 0.00 0.00 -0.03 -0.02 0.03 0.01 0.00 -0.01 16 1 0.00 0.00 0.01 -0.13 -0.18 -0.52 0.02 0.03 0.09 17 1 0.00 -0.01 0.00 0.07 0.61 0.00 -0.01 -0.11 0.00 18 1 -0.01 0.00 0.00 0.41 -0.22 0.14 -0.09 0.04 -0.03 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 -- 3070.9958 3112.5580 3130.4099 Red. masses -- 1.0372 1.1025 1.1023 Frc consts -- 5.7631 6.2930 6.3644 IR Inten -- 5.0507 4.4019 21.7524 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 0.14 -0.40 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.19 0.17 0.49 -0.01 0.00 -0.01 0.00 0.00 -0.01 4 1 -0.46 0.23 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 -0.03 -0.06 -0.06 0.00 -0.01 -0.01 7 1 -0.04 -0.17 -0.03 0.16 0.71 0.09 0.02 0.08 0.01 8 1 0.04 0.03 0.19 0.15 0.07 0.63 0.01 0.01 0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.01 -0.01 0.03 0.01 -0.02 0.05 0.03 -0.04 0.10 11 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 -0.02 -0.08 12 1 -0.01 -0.01 -0.01 -0.04 -0.07 -0.05 0.30 0.54 0.37 13 1 0.00 0.00 0.01 -0.02 0.03 -0.08 0.14 -0.23 0.60 14 1 0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.06 -0.02 0.01 15 6 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 16 1 0.02 0.03 0.08 -0.02 -0.02 -0.07 -0.01 -0.01 -0.03 17 1 -0.01 -0.11 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 18 1 -0.08 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 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 -- 3137.8645 3149.8409 3150.8736 Red. masses -- 1.1026 1.1025 1.1027 Frc consts -- 6.3965 6.4448 6.4501 IR Inten -- 16.9833 10.3030 11.4152 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.02 -0.05 -0.34 -0.13 0.35 -0.37 -0.15 0.40 2 6 0.00 0.00 0.01 0.01 0.00 -0.07 0.04 -0.01 -0.05 3 1 -0.03 -0.02 -0.07 0.20 0.18 0.49 0.12 0.10 0.28 4 1 -0.02 0.01 0.00 0.06 -0.03 0.00 -0.24 0.12 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.07 0.01 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.02 0.01 0.07 0.00 0.00 0.01 0.01 0.00 0.03 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 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.02 0.01 13 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.05 0.02 -0.03 15 6 -0.02 -0.07 -0.05 0.04 -0.04 0.03 -0.05 0.03 -0.04 16 1 0.16 0.21 0.65 -0.04 -0.06 -0.17 0.06 0.10 0.29 17 1 0.08 0.68 -0.01 0.04 0.26 0.00 -0.03 -0.19 -0.01 18 1 -0.05 0.01 -0.03 -0.48 0.24 -0.16 0.51 -0.26 0.17 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3152.3927 3157.1467 3825.5739 Red. masses -- 1.1014 1.1031 1.0686 Frc consts -- 6.4485 6.4781 9.2138 IR Inten -- 12.7304 15.5077 27.5009 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.01 -0.03 0.16 0.07 -0.19 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.08 0.01 -0.03 0.00 0.00 0.00 3 1 -0.01 -0.01 -0.02 0.15 0.15 0.42 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.68 -0.36 0.14 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 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.07 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.13 0.24 0.19 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.08 0.09 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.75 0.25 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.03 0.05 0.13 0.00 0.00 0.00 17 1 0.00 0.02 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 18 1 -0.03 0.02 -0.01 0.22 -0.11 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 0.03 -0.05 0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 0.85 -0.32 ------------------- - 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 -- 848.343672421.485802540.85799 X 0.99910 -0.02567 -0.03380 Y 0.02423 0.99881 -0.04233 Z 0.03485 0.04148 0.99853 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10210 0.03577 0.03409 Rotational constants (GHZ): 2.12737 0.74530 0.71029 Zero-point vibrational energy 507754.3 (Joules/Mol) 121.35618 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.97 115.58 129.29 172.23 270.02 (Kelvin) 308.90 325.74 350.00 363.37 364.71 427.73 443.44 474.68 550.67 597.76 632.74 674.81 824.28 876.90 1082.79 1177.44 1256.39 1285.92 1376.50 1388.83 1426.56 1461.28 1478.21 1580.43 1611.04 1655.89 1715.11 1763.02 1830.21 1845.75 1906.66 1941.69 1987.95 2022.64 2027.76 2035.38 2048.48 2061.77 2107.24 2126.75 2146.38 2149.14 2160.73 2171.30 2180.93 4379.40 4395.07 4401.57 4412.59 4418.47 4478.27 4503.96 4514.68 4531.91 4533.40 4535.58 4542.42 5504.14 Zero-point correction= 0.193393 (Hartree/Particle) Thermal correction to Energy= 0.205769 Thermal correction to Enthalpy= 0.206713 Thermal correction to Gibbs Free Energy= 0.154736 Sum of electronic and zero-point Energies= -536.992193 Sum of electronic and thermal Energies= -536.979818 Sum of electronic and thermal Enthalpies= -536.978874 Sum of electronic and thermal Free Energies= -537.030850 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.122 44.508 109.395 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 30.035 Vibrational 127.345 38.547 37.073 Vibration 1 0.595 1.977 4.789 Vibration 2 0.600 1.963 3.883 Vibration 3 0.602 1.956 3.663 Vibration 4 0.609 1.933 3.105 Vibration 5 0.632 1.857 2.251 Vibration 6 0.645 1.819 2.003 Vibration 7 0.650 1.801 1.907 Vibration 8 0.659 1.774 1.779 Vibration 9 0.664 1.758 1.713 Vibration 10 0.665 1.757 1.706 Vibration 11 0.691 1.679 1.432 Vibration 12 0.698 1.658 1.372 Vibration 13 0.713 1.616 1.260 Vibration 14 0.752 1.507 1.028 Vibration 15 0.779 1.437 0.908 Vibration 16 0.800 1.383 0.827 Vibration 17 0.826 1.319 0.740 Vibration 18 0.929 1.090 0.499 Vibration 19 0.968 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.670468D-71 -71.173622 -163.883320 Total V=0 0.603910D+18 17.780972 40.942201 Vib (Bot) 0.572921D-85 -85.241905 -196.276741 Vib (Bot) 1 0.407597D+01 0.610231 1.405110 Vib (Bot) 2 0.256353D+01 0.408838 0.941384 Vib (Bot) 3 0.228804D+01 0.359463 0.827695 Vib (Bot) 4 0.170728D+01 0.232304 0.534900 Vib (Bot) 5 0.106732D+01 0.028295 0.065151 Vib (Bot) 6 0.923330D+00 -0.034643 -0.079769 Vib (Bot) 7 0.871321D+00 -0.059822 -0.137745 Vib (Bot) 8 0.804836D+00 -0.094293 -0.217117 Vib (Bot) 9 0.771853D+00 -0.112465 -0.258961 Vib (Bot) 10 0.768679D+00 -0.114255 -0.263082 Vib (Bot) 11 0.640686D+00 -0.193355 -0.445216 Vib (Bot) 12 0.614161D+00 -0.211718 -0.487498 Vib (Bot) 13 0.566364D+00 -0.246905 -0.568519 Vib (Bot) 14 0.471493D+00 -0.326525 -0.751851 Vib (Bot) 15 0.424096D+00 -0.372536 -0.857796 Vib (Bot) 16 0.393158D+00 -0.405432 -0.933543 Vib (Bot) 17 0.359931D+00 -0.443781 -1.021844 Vib (Bot) 18 0.267871D+00 -0.572075 -1.317252 Vib (Bot) 19 0.242606D+00 -0.615099 -1.416318 Vib (V=0) 0.516046D+04 3.712688 8.548781 Vib (V=0) 1 0.460653D+01 0.663374 1.527474 Vib (V=0) 2 0.311183D+01 0.493016 1.135212 Vib (V=0) 3 0.284203D+01 0.453629 1.044520 Vib (V=0) 4 0.227899D+01 0.357742 0.823732 Vib (V=0) 5 0.167863D+01 0.224955 0.517979 Vib (V=0) 6 0.155002D+01 0.190337 0.438267 Vib (V=0) 7 0.150459D+01 0.177418 0.408520 Vib (V=0) 8 0.144750D+01 0.160619 0.369840 Vib (V=0) 9 0.141965D+01 0.152181 0.350411 Vib (V=0) 10 0.141699D+01 0.151366 0.348534 Vib (V=0) 11 0.131270D+01 0.118165 0.272085 Vib (V=0) 12 0.129196D+01 0.111248 0.256157 Vib (V=0) 13 0.125549D+01 0.098814 0.227527 Vib (V=0) 14 0.118724D+01 0.074540 0.171635 Vib (V=0) 15 0.115563D+01 0.062821 0.144650 Vib (V=0) 16 0.113606D+01 0.055402 0.127567 Vib (V=0) 17 0.111608D+01 0.047694 0.109819 Vib (V=0) 18 0.106723D+01 0.028260 0.065070 Vib (V=0) 19 0.105575D+01 0.023561 0.054251 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.817831D+06 5.912663 13.614411 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000575 0.000000308 -0.000009691 2 6 -0.000002125 0.000004733 0.000012384 3 1 -0.000000171 -0.000001476 0.000003021 4 1 0.000003362 -0.000004086 -0.000002657 5 6 -0.000007715 0.000007595 -0.000006661 6 6 -0.000000004 -0.000001875 0.000005695 7 1 0.000001665 0.000001974 0.000001335 8 1 -0.000001554 0.000000346 0.000008046 9 6 0.000005574 -0.000008734 -0.000003430 10 1 -0.000001544 0.000001491 -0.000003803 11 6 0.000003168 -0.000006101 0.000004010 12 1 0.000002202 0.000005663 -0.000002280 13 1 -0.000001823 0.000001385 0.000004485 14 1 -0.000005476 -0.000001127 -0.000003535 15 6 -0.000005291 -0.000002919 -0.000002204 16 1 -0.000000238 -0.000003584 0.000006776 17 1 -0.000001201 0.000004699 0.000001546 18 1 0.000002427 -0.000003006 -0.000001531 19 8 0.000016207 -0.000008334 -0.000005286 20 8 -0.000006540 0.000008361 -0.000003077 21 8 0.000008920 0.000005737 0.000007492 22 8 -0.000019535 0.000015083 -0.000004450 23 1 0.000010267 -0.000016134 -0.000006186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019535 RMS 0.000006295 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019543 RMS 0.000003886 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 --- 0.00188 0.00251 0.00272 0.00298 0.00446 Eigenvalues --- 0.00601 0.00640 0.01005 0.03363 0.03661 Eigenvalues --- 0.03735 0.03932 0.04314 0.04437 0.04452 Eigenvalues --- 0.04500 0.04533 0.04639 0.05664 0.06619 Eigenvalues --- 0.07206 0.07420 0.07837 0.10973 0.12288 Eigenvalues --- 0.12431 0.12648 0.13231 0.13328 0.13873 Eigenvalues --- 0.14254 0.14679 0.14937 0.17731 0.17829 Eigenvalues --- 0.18094 0.18969 0.19248 0.21750 0.22895 Eigenvalues --- 0.27053 0.28068 0.28948 0.30072 0.31235 Eigenvalues --- 0.32353 0.33405 0.33714 0.34009 0.34104 Eigenvalues --- 0.34170 0.34243 0.34416 0.34542 0.34774 Eigenvalues --- 0.34900 0.34996 0.35089 0.35153 0.36212 Eigenvalues --- 0.42964 0.52469 0.53393 Angle between quadratic step and forces= 79.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014038 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05652 0.00001 0.00000 0.00002 0.00002 2.05654 R2 2.05726 0.00000 0.00000 0.00001 0.00001 2.05727 R3 2.05568 0.00001 0.00000 0.00002 0.00002 2.05570 R4 2.86779 0.00000 0.00000 0.00001 0.00001 2.86780 R5 2.88387 0.00000 0.00000 -0.00001 -0.00001 2.88386 R6 2.87072 0.00000 0.00000 -0.00001 -0.00001 2.87071 R7 2.80210 0.00001 0.00000 0.00002 0.00002 2.80212 R8 2.06166 0.00000 0.00000 0.00001 0.00001 2.06167 R9 2.06357 0.00001 0.00000 0.00002 0.00002 2.06359 R10 2.88171 0.00000 0.00000 0.00001 0.00001 2.88172 R11 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 R12 2.86643 0.00000 0.00000 0.00001 0.00001 2.86644 R13 2.70061 0.00000 0.00000 -0.00001 -0.00001 2.70060 R14 2.05998 0.00001 0.00000 0.00002 0.00002 2.06000 R15 2.06133 0.00000 0.00000 0.00001 0.00001 2.06134 R16 2.05542 0.00001 0.00000 0.00002 0.00002 2.05544 R17 2.05902 0.00001 0.00000 0.00002 0.00002 2.05903 R18 2.05939 0.00001 0.00000 0.00001 0.00001 2.05940 R19 2.05647 0.00000 0.00000 0.00001 0.00001 2.05648 R20 2.45122 -0.00001 0.00000 -0.00002 -0.00002 2.45120 R21 2.68920 0.00001 0.00000 0.00005 0.00005 2.68925 R22 1.81897 0.00002 0.00000 0.00004 0.00004 1.81901 A1 1.88784 0.00000 0.00000 0.00005 0.00005 1.88789 A2 1.89759 0.00000 0.00000 -0.00006 -0.00006 1.89754 A3 1.94082 0.00000 0.00000 -0.00003 -0.00003 1.94079 A4 1.90639 0.00000 0.00000 0.00000 0.00000 1.90639 A5 1.91076 0.00000 0.00000 0.00001 0.00001 1.91077 A6 1.91986 0.00000 0.00000 0.00003 0.00003 1.91989 A7 2.00138 0.00000 0.00000 -0.00002 -0.00002 2.00136 A8 1.95088 0.00000 0.00000 -0.00003 -0.00003 1.95086 A9 1.89467 0.00000 0.00000 0.00002 0.00002 1.89469 A10 1.93281 0.00000 0.00000 0.00001 0.00001 1.93282 A11 1.79129 0.00000 0.00000 0.00003 0.00003 1.79132 A12 1.88208 0.00000 0.00000 0.00000 0.00000 1.88207 A13 1.87918 0.00000 0.00000 0.00000 0.00000 1.87917 A14 1.89410 0.00000 0.00000 0.00001 0.00001 1.89412 A15 2.04037 -0.00001 0.00000 -0.00004 -0.00004 2.04033 A16 1.86059 0.00000 0.00000 -0.00001 -0.00001 1.86058 A17 1.89342 0.00000 0.00000 0.00001 0.00001 1.89343 A18 1.88849 0.00000 0.00000 0.00003 0.00003 1.88852 A19 1.92618 0.00000 0.00000 0.00002 0.00002 1.92620 A20 1.95977 0.00000 0.00000 0.00000 0.00000 1.95977 A21 1.82651 0.00000 0.00000 0.00001 0.00001 1.82652 A22 1.91691 0.00000 0.00000 -0.00002 -0.00002 1.91689 A23 1.89139 0.00000 0.00000 0.00002 0.00002 1.89140 A24 1.94043 0.00000 0.00000 -0.00003 -0.00003 1.94040 A25 1.91994 0.00000 0.00000 0.00001 0.00001 1.91995 A26 1.92626 0.00000 0.00000 0.00000 0.00000 1.92627 A27 1.92760 0.00000 0.00000 0.00000 0.00000 1.92761 A28 1.89800 0.00000 0.00000 0.00000 0.00000 1.89800 A29 1.89349 0.00000 0.00000 -0.00001 -0.00001 1.89349 A30 1.89786 0.00000 0.00000 0.00000 0.00000 1.89786 A31 1.91169 0.00000 0.00000 0.00002 0.00002 1.91170 A32 1.93615 0.00000 0.00000 0.00001 0.00001 1.93616 A33 1.92331 0.00000 0.00000 -0.00003 -0.00003 1.92328 A34 1.89537 0.00000 0.00000 0.00000 0.00000 1.89537 A35 1.89588 0.00000 0.00000 -0.00001 -0.00001 1.89587 A36 1.90077 0.00000 0.00000 0.00001 0.00001 1.90078 A37 1.98029 0.00002 0.00000 0.00005 0.00005 1.98033 A38 1.89220 0.00000 0.00000 -0.00003 -0.00003 1.89217 A39 1.76969 0.00000 0.00000 -0.00005 -0.00005 1.76965 D1 1.05025 0.00000 0.00000 0.00037 0.00037 1.05062 D2 -3.01464 0.00000 0.00000 0.00034 0.00034 -3.01431 D3 -0.94089 0.00000 0.00000 0.00033 0.00033 -0.94056 D4 -1.03480 0.00000 0.00000 0.00032 0.00032 -1.03448 D5 1.18349 0.00000 0.00000 0.00029 0.00029 1.18378 D6 -3.02595 0.00000 0.00000 0.00028 0.00028 -3.02566 D7 -3.12975 0.00000 0.00000 0.00029 0.00029 -3.12946 D8 -0.91146 0.00000 0.00000 0.00026 0.00026 -0.91119 D9 1.16229 0.00000 0.00000 0.00026 0.00026 1.16255 D10 -2.99977 0.00000 0.00000 -0.00003 -0.00003 -2.99979 D11 1.27584 0.00000 0.00000 -0.00002 -0.00002 1.27582 D12 -0.86473 0.00000 0.00000 -0.00005 -0.00005 -0.86478 D13 1.05591 0.00000 0.00000 0.00002 0.00002 1.05594 D14 -0.95166 0.00000 0.00000 0.00003 0.00003 -0.95163 D15 -3.09223 0.00000 0.00000 0.00000 0.00000 -3.09223 D16 -0.94889 0.00000 0.00000 0.00001 0.00001 -0.94888 D17 -2.95646 0.00000 0.00000 0.00001 0.00001 -2.95645 D18 1.18615 0.00000 0.00000 -0.00001 -0.00001 1.18613 D19 -1.05968 0.00000 0.00000 0.00028 0.00028 -1.05940 D20 3.13144 0.00000 0.00000 0.00026 0.00026 3.13171 D21 1.02504 0.00000 0.00000 0.00026 0.00026 1.02530 D22 1.19516 0.00000 0.00000 0.00024 0.00024 1.19540 D23 -0.89691 0.00000 0.00000 0.00022 0.00022 -0.89669 D24 -3.00331 0.00000 0.00000 0.00021 0.00021 -3.00309 D25 -3.14089 0.00000 0.00000 0.00028 0.00028 -3.14061 D26 1.05023 0.00000 0.00000 0.00026 0.00026 1.05049 D27 -1.05617 0.00000 0.00000 0.00025 0.00025 -1.05592 D28 -0.99809 0.00000 0.00000 0.00011 0.00011 -0.99798 D29 -3.12332 0.00000 0.00000 0.00011 0.00011 -3.12321 D30 1.11851 0.00000 0.00000 0.00009 0.00009 1.11860 D31 -0.55402 0.00000 0.00000 0.00004 0.00004 -0.55398 D32 -2.69904 0.00000 0.00000 0.00005 0.00005 -2.69899 D33 1.47734 0.00000 0.00000 0.00008 0.00008 1.47742 D34 1.57361 0.00000 0.00000 0.00001 0.00001 1.57362 D35 -0.57140 0.00000 0.00000 0.00002 0.00002 -0.57139 D36 -2.67821 0.00000 0.00000 0.00005 0.00005 -2.67816 D37 -2.69750 0.00000 0.00000 0.00003 0.00003 -2.69747 D38 1.44067 0.00000 0.00000 0.00003 0.00003 1.44071 D39 -0.66613 0.00000 0.00000 0.00006 0.00006 -0.66607 D40 1.16238 0.00000 0.00000 -0.00009 -0.00009 1.16229 D41 -0.93201 0.00000 0.00000 -0.00009 -0.00009 -0.93211 D42 -3.03116 0.00000 0.00000 -0.00009 -0.00009 -3.03125 D43 -0.98785 0.00000 0.00000 -0.00011 -0.00011 -0.98796 D44 -3.08224 0.00000 0.00000 -0.00011 -0.00011 -3.08235 D45 1.10180 0.00000 0.00000 -0.00011 -0.00011 1.10169 D46 -3.08107 0.00000 0.00000 -0.00010 -0.00010 -3.08116 D47 1.10773 0.00000 0.00000 -0.00010 -0.00010 1.10762 D48 -0.99142 0.00000 0.00000 -0.00010 -0.00010 -0.99152 D49 -2.98153 0.00000 0.00000 0.00001 0.00001 -2.98153 D50 -0.92625 0.00000 0.00000 0.00005 0.00005 -0.92620 D51 1.18205 0.00000 0.00000 0.00002 0.00002 1.18207 D52 1.86892 0.00000 0.00000 0.00027 0.00027 1.86919 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000555 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-4.940668D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5176 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5261 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5191 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4828 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.092 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5249 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0942 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5168 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4291 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0908 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0877 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0898 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0882 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2971 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4231 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9626 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.1654 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7241 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.2008 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.2282 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.4784 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9999 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.6707 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.7774 -DE/DX = 0.0 ! ! A9 A(2,5,19) 108.5566 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.7419 -DE/DX = 0.0 ! ! A11 A(6,5,19) 102.6334 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.835 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.6689 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.5241 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.9043 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.604 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.4849 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.2023 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.3619 -DE/DX = 0.0 ! ! A20 A(6,9,11) 112.2865 -DE/DX = 0.0 ! ! A21 A(6,9,21) 104.6511 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.8307 -DE/DX = 0.0 ! ! A23 A(10,9,21) 108.3685 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.1784 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.0046 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.3668 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.4435 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.7476 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.4892 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.7396 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.5317 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.933 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1977 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5964 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.626 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.9058 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.4622 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.4152 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.396 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 60.1749 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -172.7263 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -53.9091 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -59.2899 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 67.8089 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -173.3739 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -179.3215 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -52.2226 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 66.5946 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -171.874 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 73.1005 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -49.5454 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 60.4995 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -54.526 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -177.1719 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -54.3674 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -169.3929 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 67.9612 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -60.7152 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 179.4185 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 58.7304 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 68.4775 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -51.3889 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -172.0769 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -179.9597 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 60.1739 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.5141 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -57.1865 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -178.9531 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 64.086 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -31.7431 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -154.6433 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 84.6455 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 90.1612 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -32.7391 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -153.4503 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -154.5552 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 82.5445 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -38.1667 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 66.5994 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -53.4005 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -173.6727 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -56.5996 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -176.5996 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 63.1282 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -176.532 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 63.468 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -56.8042 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -170.8293 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -53.07 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 67.7266 -DE/DX = 0.0 ! ! 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EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 6 days 20 hours 28 minutes 12.7 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 14:43:57 2017.