Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254800/Gau-9873.inp" -scrdir="/scratch/8254800/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 9878. 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-p027.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.0216 -0.31373 2.36519 6 -1.06909 -1.03205 1.53921 1 -0.17495 -1.6623 1.57335 1 -1.94247 -1.67469 1.69123 6 -1.16347 -0.32573 0.1891 6 -0.12537 0.80077 0.00658 1 -0.40872 1.62034 0.67875 1 -0.19678 1.19172 -1.01405 6 1.34186 0.47816 0.32433 1 1.43432 0.05692 1.3345 6 2.22689 1.71785 0.20107 1 1.93963 2.46483 0.95052 1 2.12829 2.16554 -0.79446 1 3.2756 1.45481 0.36304 6 -1.2428 -1.30456 -0.97962 1 -0.29106 -1.8305 -1.08765 1 -1.44903 -0.77032 -1.91133 1 -2.04004 -2.03716 -0.81095 8 -2.50248 0.35801 0.29237 8 -2.82341 1.05028 -0.7847 8 1.73704 -0.53913 -0.61358 8 3.08803 -0.96274 -0.24964 1 2.94528 -1.92349 -0.17773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0957 estimate D2E/DX2 ! ! R2 R(2,3) 1.0945 estimate D2E/DX2 ! ! R3 R(2,4) 1.0949 estimate D2E/DX2 ! ! R4 R(2,5) 1.5266 estimate D2E/DX2 ! ! R5 R(5,6) 1.5427 estimate D2E/DX2 ! ! R6 R(5,15) 1.5265 estimate D2E/DX2 ! ! R7 R(5,19) 1.507 estimate D2E/DX2 ! ! R8 R(6,7) 1.0972 estimate D2E/DX2 ! ! R9 R(6,8) 1.0953 estimate D2E/DX2 ! ! R10 R(6,9) 1.5355 estimate D2E/DX2 ! ! R11 R(9,10) 1.0984 estimate D2E/DX2 ! ! R12 R(9,11) 1.5282 estimate D2E/DX2 ! ! R13 R(9,21) 1.439 estimate D2E/DX2 ! ! R14 R(11,12) 1.0964 estimate D2E/DX2 ! ! R15 R(11,13) 1.096 estimate D2E/DX2 ! ! R16 R(11,14) 1.0933 estimate D2E/DX2 ! ! R17 R(15,16) 1.0927 estimate D2E/DX2 ! ! R18 R(15,17) 1.0936 estimate D2E/DX2 ! ! R19 R(15,18) 1.0958 estimate D2E/DX2 ! ! R20 R(19,20) 1.32 estimate D2E/DX2 ! ! R21 R(21,22) 1.4619 estimate D2E/DX2 ! ! R22 R(22,23) 0.974 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5783 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3426 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.472 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.0204 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.1524 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1826 estimate D2E/DX2 ! ! A7 A(2,5,6) 113.6329 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.5581 estimate D2E/DX2 ! ! A9 A(2,5,19) 101.7851 estimate D2E/DX2 ! ! A10 A(6,5,15) 114.3686 estimate D2E/DX2 ! ! A11 A(6,5,19) 105.9441 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.2901 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.4088 estimate D2E/DX2 ! ! A14 A(5,6,8) 109.0881 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.7154 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.7037 estimate D2E/DX2 ! ! A17 A(7,6,9) 106.0772 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.2761 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.5686 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.4851 estimate D2E/DX2 ! ! A21 A(6,9,21) 106.0254 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.6661 estimate D2E/DX2 ! ! A23 A(10,9,21) 107.7704 estimate D2E/DX2 ! ! A24 A(11,9,21) 111.215 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.2311 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.6422 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.3906 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.6032 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.2983 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.611 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.8186 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.4149 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.4052 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.3685 estimate D2E/DX2 ! ! A35 A(16,15,18) 109.0932 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.6953 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.4567 estimate D2E/DX2 ! ! A38 A(9,21,22) 107.2406 estimate D2E/DX2 ! ! A39 A(21,22,23) 99.7168 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 48.453 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.5217 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -64.9751 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -72.1469 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 59.8785 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 174.425 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 168.7762 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.1985 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 55.3481 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -69.9174 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 174.7895 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 49.5919 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 158.9431 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 43.65 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -81.5477 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 40.9906 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -74.3025 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 160.4999 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -68.4469 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 172.1106 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 51.8873 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 63.2126 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -56.2299 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -176.4532 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -179.6045 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 60.953 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -59.2703 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -179.7779 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 61.177 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -61.3944 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -53.2769 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -175.5528 estimate D2E/DX2 ! ! D33 D(5,6,9,21) 63.271 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 66.9302 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -55.3457 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -176.5219 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -178.3817 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 59.3424 estimate D2E/DX2 ! ! D39 D(8,6,9,21) -61.8338 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 64.2957 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -55.8466 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -176.1026 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -58.4985 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -178.6408 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 61.1032 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -177.6027 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 62.255 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -58.0009 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -174.4366 estimate D2E/DX2 ! ! D50 D(10,9,21,22) -56.0184 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 64.2134 estimate D2E/DX2 ! ! D52 D(9,21,22,23) 126.425 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.021596 -0.313734 2.365193 2 6 0 -1.069089 -1.032055 1.539214 3 1 0 -0.174946 -1.662300 1.573351 4 1 0 -1.942467 -1.674685 1.691226 5 6 0 -1.163472 -0.325727 0.189100 6 6 0 -0.125374 0.800772 0.006577 7 1 0 -0.408723 1.620343 0.678753 8 1 0 -0.196780 1.191720 -1.014048 9 6 0 1.341857 0.478158 0.324328 10 1 0 1.434320 0.056924 1.334496 11 6 0 2.226888 1.717845 0.201068 12 1 0 1.939627 2.464832 0.950522 13 1 0 2.128293 2.165538 -0.794462 14 1 0 3.275602 1.454810 0.363037 15 6 0 -1.242800 -1.304561 -0.979617 16 1 0 -0.291059 -1.830499 -1.087647 17 1 0 -1.449025 -0.770322 -1.911330 18 1 0 -2.040036 -2.037163 -0.810950 19 8 0 -2.502482 0.358008 0.292372 20 8 0 -2.823405 1.050285 -0.784702 21 8 0 1.737038 -0.539126 -0.613580 22 8 0 3.088029 -0.962739 -0.249644 23 1 0 2.945281 -1.923490 -0.177729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095665 0.000000 3 H 1.778331 1.094471 0.000000 4 H 1.776069 1.094929 1.771490 0.000000 5 C 2.180746 1.526635 2.163276 2.164002 0.000000 6 C 2.758334 2.568819 2.919582 3.502536 1.542713 7 H 2.638247 2.865605 3.410382 3.772888 2.143967 8 H 3.790248 3.496462 3.852342 4.310709 2.164418 9 C 3.221511 3.093437 2.905565 4.158116 2.634614 10 H 2.689098 2.737671 2.366964 3.811616 2.864765 11 C 4.400386 4.496226 4.367762 5.577934 3.958645 12 H 4.300066 4.650500 4.678948 5.723189 4.242194 13 H 5.104117 5.088605 5.056065 6.123483 4.243762 14 H 5.059870 5.142395 4.804947 6.227846 4.786015 15 C 3.495486 2.539477 2.790329 2.785665 1.526535 16 H 3.841401 2.853637 2.668836 3.236288 2.157667 17 H 4.322015 3.481251 3.816006 3.746968 2.165874 18 H 3.754372 2.734273 3.050242 2.530177 2.167367 19 O 2.634549 2.354040 3.337660 2.530267 1.507019 20 O 3.876713 3.579714 4.464624 3.785728 2.365814 21 O 4.066196 3.570973 3.114461 4.487804 3.017083 22 O 4.914021 4.526196 3.802592 5.438725 4.321289 23 H 4.979345 4.456200 3.587523 5.238795 4.423716 6 7 8 9 10 6 C 0.000000 7 H 1.097180 0.000000 8 H 1.095269 1.759037 0.000000 9 C 1.535517 2.120079 2.160515 0.000000 10 H 2.179294 2.504214 3.076347 1.098375 0.000000 11 C 2.532190 2.680324 2.761789 1.528168 2.161361 12 H 2.815023 2.510332 3.169319 2.167100 2.490139 13 H 2.753773 2.983966 2.530317 2.171963 3.075762 14 H 3.481590 3.701531 3.744732 2.166730 2.507616 15 C 2.579466 3.464237 2.706799 3.399825 3.791534 16 H 2.854534 3.878444 3.024585 3.160694 3.522226 17 H 2.810472 3.675056 2.494562 3.787597 4.419661 18 H 3.519681 4.272909 3.723510 4.364962 4.589040 19 O 2.434823 2.475198 2.778142 3.846349 4.083514 20 O 2.822720 2.880513 2.640410 4.348182 4.858599 21 O 2.376657 3.307223 2.625996 1.438995 2.059591 22 O 3.674449 4.445392 4.001997 2.335539 2.506784 23 H 4.109075 4.953954 4.502945 2.931031 2.914081 11 12 13 14 15 11 C 0.000000 12 H 1.096444 0.000000 13 H 1.096006 1.780489 0.000000 14 H 1.093262 1.774856 1.777992 0.000000 15 C 4.750546 5.297320 4.841502 5.461941 0.000000 16 H 4.537796 5.251663 4.680548 5.061503 1.092745 17 H 4.915845 5.489934 4.760659 5.696144 1.093631 18 H 5.773292 6.261666 5.919285 6.467467 1.095783 19 O 4.921832 4.960262 5.088462 5.881685 2.443131 20 O 5.188722 5.262929 5.075746 6.219231 2.842816 21 O 2.448984 3.392819 2.738796 2.701248 3.098275 22 O 2.851357 3.808867 3.317233 2.501021 4.405200 23 H 3.730804 4.641299 4.215208 3.437216 4.308842 16 17 18 19 20 16 H 0.000000 17 H 1.772939 0.000000 18 H 1.782748 1.779049 0.000000 19 O 3.403587 2.690577 2.677316 0.000000 20 O 3.847528 2.544174 3.185387 1.319973 0.000000 21 O 2.450625 3.447986 4.068090 4.427090 4.832510 22 O 3.587965 4.835606 5.269393 5.769919 6.267663 23 H 3.363108 4.862622 5.026657 5.924892 6.518396 21 22 23 21 O 0.000000 22 O 1.461873 0.000000 23 H 1.888460 0.973956 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.021596 -0.313734 2.365193 2 6 0 -1.069089 -1.032055 1.539214 3 1 0 -0.174946 -1.662300 1.573351 4 1 0 -1.942467 -1.674685 1.691226 5 6 0 -1.163472 -0.325727 0.189100 6 6 0 -0.125374 0.800772 0.006577 7 1 0 -0.408723 1.620343 0.678753 8 1 0 -0.196780 1.191720 -1.014048 9 6 0 1.341857 0.478158 0.324328 10 1 0 1.434320 0.056924 1.334496 11 6 0 2.226888 1.717845 0.201068 12 1 0 1.939627 2.464832 0.950522 13 1 0 2.128293 2.165538 -0.794462 14 1 0 3.275602 1.454810 0.363037 15 6 0 -1.242800 -1.304561 -0.979617 16 1 0 -0.291059 -1.830499 -1.087647 17 1 0 -1.449025 -0.770322 -1.911330 18 1 0 -2.040036 -2.037163 -0.810950 19 8 0 -2.502482 0.358008 0.292372 20 8 0 -2.823405 1.050285 -0.784702 21 8 0 1.737038 -0.539126 -0.613580 22 8 0 3.088029 -0.962739 -0.249644 23 1 0 2.945281 -1.923490 -0.177729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1474966 0.7408912 0.6704702 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 593.9401861873 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 = 593.9246757797 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.76D-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) = -537.182239898 A.U. after 19 cycles NFock= 19 Conv=0.75D-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 -- -19.36455 -19.32238 -19.32020 -19.31933 -10.37104 Alpha occ. eigenvalues -- -10.35796 -10.30405 -10.29546 -10.28393 -10.28331 Alpha occ. eigenvalues -- -1.28555 -1.22769 -1.03100 -0.98846 -0.89163 Alpha occ. eigenvalues -- -0.85925 -0.80559 -0.79988 -0.70815 -0.66277 Alpha occ. eigenvalues -- -0.62598 -0.60717 -0.59614 -0.58820 -0.57457 Alpha occ. eigenvalues -- -0.54229 -0.52823 -0.51693 -0.50229 -0.49545 Alpha occ. eigenvalues -- -0.49028 -0.47765 -0.47144 -0.46482 -0.44224 Alpha occ. eigenvalues -- -0.43502 -0.42669 -0.40818 -0.36439 -0.36270 Alpha occ. eigenvalues -- -0.35687 Alpha virt. eigenvalues -- 0.02459 0.03415 0.03621 0.03941 0.05166 Alpha virt. eigenvalues -- 0.05217 0.05649 0.05889 0.06537 0.07459 Alpha virt. eigenvalues -- 0.07600 0.07940 0.08403 0.09208 0.09731 Alpha virt. eigenvalues -- 0.10735 0.11038 0.11422 0.11877 0.12322 Alpha virt. eigenvalues -- 0.12685 0.12888 0.13427 0.13734 0.14205 Alpha virt. eigenvalues -- 0.14399 0.14908 0.14980 0.15531 0.15803 Alpha virt. eigenvalues -- 0.16564 0.16865 0.17430 0.17947 0.18190 Alpha virt. eigenvalues -- 0.18266 0.18402 0.19875 0.20193 0.20362 Alpha virt. eigenvalues -- 0.21317 0.21522 0.22219 0.22421 0.22927 Alpha virt. eigenvalues -- 0.23136 0.23634 0.24307 0.24797 0.25009 Alpha virt. eigenvalues -- 0.25672 0.26494 0.26909 0.27294 0.27887 Alpha virt. eigenvalues -- 0.28009 0.28457 0.28605 0.28934 0.29225 Alpha virt. eigenvalues -- 0.29741 0.30179 0.30748 0.31266 0.31672 Alpha virt. eigenvalues -- 0.32528 0.32584 0.33232 0.34012 0.34289 Alpha virt. eigenvalues -- 0.34422 0.35285 0.35869 0.36057 0.36368 Alpha virt. eigenvalues -- 0.36434 0.37434 0.37606 0.38008 0.38527 Alpha virt. eigenvalues -- 0.39496 0.39619 0.40036 0.40288 0.40353 Alpha virt. eigenvalues -- 0.40931 0.41080 0.41793 0.41999 0.42652 Alpha virt. eigenvalues -- 0.42940 0.43078 0.43643 0.44070 0.44208 Alpha virt. eigenvalues -- 0.44482 0.45216 0.45889 0.46311 0.46873 Alpha virt. eigenvalues -- 0.46944 0.47140 0.47857 0.48954 0.49322 Alpha virt. eigenvalues -- 0.49694 0.50127 0.50491 0.51162 0.51410 Alpha virt. eigenvalues -- 0.51511 0.52213 0.52555 0.53343 0.53922 Alpha virt. eigenvalues -- 0.54428 0.54753 0.55329 0.55773 0.56268 Alpha virt. eigenvalues -- 0.56938 0.57430 0.57630 0.58209 0.58552 Alpha virt. eigenvalues -- 0.59433 0.60033 0.60547 0.61446 0.61675 Alpha virt. eigenvalues -- 0.62407 0.62636 0.62978 0.63896 0.64569 Alpha virt. eigenvalues -- 0.65384 0.66048 0.66948 0.67426 0.68187 Alpha virt. eigenvalues -- 0.68731 0.69432 0.70295 0.71179 0.71500 Alpha virt. eigenvalues -- 0.71907 0.72337 0.72842 0.73186 0.74089 Alpha virt. eigenvalues -- 0.74713 0.75389 0.75967 0.76131 0.77539 Alpha virt. eigenvalues -- 0.77760 0.78022 0.78555 0.79246 0.80069 Alpha virt. eigenvalues -- 0.80405 0.81147 0.81803 0.82049 0.82437 Alpha virt. eigenvalues -- 0.83536 0.84153 0.84178 0.85303 0.85755 Alpha virt. eigenvalues -- 0.86171 0.86772 0.87440 0.87972 0.88268 Alpha virt. eigenvalues -- 0.88293 0.89776 0.90320 0.90716 0.91229 Alpha virt. eigenvalues -- 0.91934 0.92240 0.92516 0.93291 0.93499 Alpha virt. eigenvalues -- 0.94168 0.94741 0.94979 0.95466 0.96407 Alpha virt. eigenvalues -- 0.96666 0.97494 0.97768 0.98459 0.99317 Alpha virt. eigenvalues -- 0.99505 0.99803 1.00661 1.01259 1.01616 Alpha virt. eigenvalues -- 1.02601 1.02762 1.03002 1.03910 1.04167 Alpha virt. eigenvalues -- 1.04532 1.05659 1.06219 1.06959 1.07998 Alpha virt. eigenvalues -- 1.08406 1.09212 1.09340 1.09508 1.10913 Alpha virt. eigenvalues -- 1.11312 1.11943 1.12079 1.13136 1.13766 Alpha virt. eigenvalues -- 1.14876 1.15246 1.15680 1.16493 1.17106 Alpha virt. eigenvalues -- 1.17265 1.18484 1.19384 1.20038 1.20777 Alpha virt. eigenvalues -- 1.21368 1.21915 1.22787 1.22912 1.24117 Alpha virt. eigenvalues -- 1.24583 1.25107 1.25176 1.25627 1.27141 Alpha virt. eigenvalues -- 1.27729 1.28568 1.28826 1.30238 1.31178 Alpha virt. eigenvalues -- 1.32122 1.32195 1.33945 1.34534 1.35382 Alpha virt. eigenvalues -- 1.35477 1.35876 1.36653 1.37900 1.38161 Alpha virt. eigenvalues -- 1.38344 1.38989 1.40357 1.40828 1.41343 Alpha virt. eigenvalues -- 1.41873 1.42796 1.43153 1.43574 1.45391 Alpha virt. eigenvalues -- 1.45833 1.46203 1.46540 1.47240 1.47685 Alpha virt. eigenvalues -- 1.48345 1.49569 1.50596 1.50971 1.51211 Alpha virt. eigenvalues -- 1.52583 1.53312 1.54261 1.54606 1.55371 Alpha virt. eigenvalues -- 1.55693 1.56137 1.57112 1.58336 1.58402 Alpha virt. eigenvalues -- 1.58885 1.59754 1.60193 1.61398 1.61962 Alpha virt. eigenvalues -- 1.62695 1.63097 1.63294 1.64024 1.64303 Alpha virt. eigenvalues -- 1.64779 1.65910 1.66420 1.66862 1.67185 Alpha virt. eigenvalues -- 1.68301 1.68934 1.69503 1.70529 1.70851 Alpha virt. eigenvalues -- 1.71157 1.72094 1.73052 1.73806 1.74729 Alpha virt. eigenvalues -- 1.75295 1.76054 1.76369 1.77606 1.77694 Alpha virt. eigenvalues -- 1.78545 1.79462 1.80042 1.80613 1.80854 Alpha virt. eigenvalues -- 1.81483 1.82126 1.83089 1.84094 1.85563 Alpha virt. eigenvalues -- 1.86362 1.87746 1.87931 1.89050 1.89552 Alpha virt. eigenvalues -- 1.90008 1.90910 1.91639 1.92732 1.93206 Alpha virt. eigenvalues -- 1.94615 1.95213 1.97370 1.98121 1.98371 Alpha virt. eigenvalues -- 1.98717 2.00000 2.00449 2.01417 2.02577 Alpha virt. eigenvalues -- 2.03051 2.03764 2.05204 2.05732 2.06351 Alpha virt. eigenvalues -- 2.06899 2.08033 2.08520 2.10333 2.11196 Alpha virt. eigenvalues -- 2.12243 2.12876 2.13467 2.14323 2.15242 Alpha virt. eigenvalues -- 2.16062 2.16621 2.18173 2.18408 2.19038 Alpha virt. eigenvalues -- 2.19782 2.20651 2.21128 2.21818 2.23698 Alpha virt. eigenvalues -- 2.23999 2.25096 2.26923 2.27542 2.27932 Alpha virt. eigenvalues -- 2.29306 2.30328 2.31047 2.31929 2.33543 Alpha virt. eigenvalues -- 2.34219 2.34347 2.35210 2.36028 2.37326 Alpha virt. eigenvalues -- 2.38374 2.38906 2.39662 2.42269 2.43233 Alpha virt. eigenvalues -- 2.43909 2.44877 2.47190 2.48937 2.49798 Alpha virt. eigenvalues -- 2.50153 2.52168 2.52418 2.55041 2.55311 Alpha virt. eigenvalues -- 2.56521 2.58999 2.60292 2.60593 2.62696 Alpha virt. eigenvalues -- 2.63225 2.65473 2.66961 2.67688 2.68525 Alpha virt. eigenvalues -- 2.70576 2.71149 2.71918 2.73489 2.74250 Alpha virt. eigenvalues -- 2.75541 2.79249 2.80286 2.82515 2.84852 Alpha virt. eigenvalues -- 2.87764 2.88301 2.89762 2.91365 2.92510 Alpha virt. eigenvalues -- 2.95132 2.97321 2.99853 3.01197 3.02026 Alpha virt. eigenvalues -- 3.03460 3.05141 3.06739 3.09556 3.13502 Alpha virt. eigenvalues -- 3.14506 3.17166 3.19479 3.19943 3.23199 Alpha virt. eigenvalues -- 3.24835 3.25063 3.27573 3.30481 3.31704 Alpha virt. eigenvalues -- 3.33202 3.33334 3.34413 3.35714 3.36460 Alpha virt. eigenvalues -- 3.39223 3.39681 3.40385 3.41370 3.43104 Alpha virt. eigenvalues -- 3.44891 3.45559 3.47597 3.48800 3.49283 Alpha virt. eigenvalues -- 3.50094 3.51059 3.51953 3.52955 3.53183 Alpha virt. eigenvalues -- 3.55390 3.56160 3.57555 3.58526 3.58958 Alpha virt. eigenvalues -- 3.59330 3.60256 3.61987 3.63133 3.63753 Alpha virt. eigenvalues -- 3.65157 3.66667 3.67462 3.68007 3.68742 Alpha virt. eigenvalues -- 3.70449 3.70628 3.72042 3.72116 3.73663 Alpha virt. eigenvalues -- 3.75092 3.75942 3.77003 3.77706 3.78852 Alpha virt. eigenvalues -- 3.79483 3.80968 3.81924 3.82179 3.84264 Alpha virt. eigenvalues -- 3.85822 3.88231 3.88359 3.89837 3.90781 Alpha virt. eigenvalues -- 3.92278 3.93127 3.93807 3.94452 3.96012 Alpha virt. eigenvalues -- 3.97495 3.97762 3.99935 4.00820 4.01247 Alpha virt. eigenvalues -- 4.01998 4.03250 4.04902 4.05652 4.06287 Alpha virt. eigenvalues -- 4.08520 4.08796 4.09819 4.10760 4.12074 Alpha virt. eigenvalues -- 4.13636 4.14340 4.15661 4.16473 4.18334 Alpha virt. eigenvalues -- 4.18564 4.19340 4.21142 4.21586 4.22748 Alpha virt. eigenvalues -- 4.24272 4.25007 4.27018 4.28174 4.28936 Alpha virt. eigenvalues -- 4.30454 4.32604 4.34425 4.35408 4.35791 Alpha virt. eigenvalues -- 4.38402 4.40088 4.41785 4.43361 4.44855 Alpha virt. eigenvalues -- 4.47099 4.47535 4.49368 4.49711 4.50559 Alpha virt. eigenvalues -- 4.52147 4.52902 4.54702 4.55675 4.56374 Alpha virt. eigenvalues -- 4.56631 4.59256 4.60674 4.61251 4.62932 Alpha virt. eigenvalues -- 4.63518 4.64137 4.65566 4.67321 4.67907 Alpha virt. eigenvalues -- 4.68174 4.69672 4.71852 4.71959 4.73882 Alpha virt. eigenvalues -- 4.75733 4.77144 4.79883 4.81329 4.82096 Alpha virt. eigenvalues -- 4.83188 4.84858 4.85199 4.87067 4.88260 Alpha virt. eigenvalues -- 4.89314 4.92180 4.93680 4.95459 4.96364 Alpha virt. eigenvalues -- 4.98525 5.00936 5.01441 5.02979 5.03100 Alpha virt. eigenvalues -- 5.04860 5.05987 5.06843 5.09137 5.11116 Alpha virt. eigenvalues -- 5.11487 5.12463 5.13891 5.14452 5.15508 Alpha virt. eigenvalues -- 5.16929 5.17828 5.19930 5.22532 5.23954 Alpha virt. eigenvalues -- 5.25189 5.25641 5.26313 5.27091 5.29223 Alpha virt. eigenvalues -- 5.30124 5.31927 5.32679 5.33154 5.36288 Alpha virt. eigenvalues -- 5.37660 5.40032 5.43377 5.44311 5.46748 Alpha virt. eigenvalues -- 5.48498 5.48874 5.50256 5.52072 5.54620 Alpha virt. eigenvalues -- 5.57744 5.58554 5.60898 5.63363 5.65949 Alpha virt. eigenvalues -- 5.67389 5.73933 5.75669 5.79153 5.80271 Alpha virt. eigenvalues -- 5.82327 5.85453 5.87145 5.87326 5.91020 Alpha virt. eigenvalues -- 5.92512 5.94029 5.95380 5.97859 5.98841 Alpha virt. eigenvalues -- 6.01736 6.04211 6.05100 6.08661 6.09829 Alpha virt. eigenvalues -- 6.12428 6.15825 6.24837 6.27618 6.29800 Alpha virt. eigenvalues -- 6.30004 6.32874 6.34420 6.38584 6.43953 Alpha virt. eigenvalues -- 6.47878 6.49694 6.52213 6.54983 6.56738 Alpha virt. eigenvalues -- 6.58457 6.59316 6.63211 6.64529 6.65462 Alpha virt. eigenvalues -- 6.67056 6.68311 6.70994 6.71799 6.73717 Alpha virt. eigenvalues -- 6.74875 6.80489 6.82184 6.83169 6.84577 Alpha virt. eigenvalues -- 6.87309 6.90067 6.90727 6.92957 6.94287 Alpha virt. eigenvalues -- 6.98953 7.02861 7.05152 7.07364 7.11519 Alpha virt. eigenvalues -- 7.15792 7.17135 7.19980 7.22872 7.24425 Alpha virt. eigenvalues -- 7.32580 7.33785 7.39871 7.48786 7.49536 Alpha virt. eigenvalues -- 7.53061 7.69280 7.80899 7.86817 7.98002 Alpha virt. eigenvalues -- 8.11975 8.33749 8.37103 13.54540 14.84552 Alpha virt. eigenvalues -- 15.40469 15.65957 17.44789 17.54744 17.76505 Alpha virt. eigenvalues -- 17.92849 18.38714 19.70940 Beta occ. eigenvalues -- -19.35564 -19.32238 -19.32021 -19.30241 -10.37137 Beta occ. eigenvalues -- -10.35798 -10.30388 -10.29546 -10.28376 -10.28329 Beta occ. eigenvalues -- -1.25654 -1.22770 -1.03079 -0.96632 -0.87992 Beta occ. eigenvalues -- -0.84965 -0.80491 -0.79910 -0.70560 -0.65652 Beta occ. eigenvalues -- -0.62557 -0.60103 -0.59137 -0.57052 -0.56074 Beta occ. eigenvalues -- -0.52694 -0.51603 -0.50583 -0.50059 -0.49302 Beta occ. eigenvalues -- -0.48524 -0.47138 -0.46559 -0.46199 -0.43925 Beta occ. eigenvalues -- -0.42870 -0.42080 -0.40647 -0.35925 -0.34320 Beta virt. eigenvalues -- -0.02927 0.02458 0.03422 0.03616 0.03968 Beta virt. eigenvalues -- 0.05170 0.05235 0.05679 0.05880 0.06571 Beta virt. eigenvalues -- 0.07464 0.07623 0.07957 0.08459 0.09235 Beta virt. eigenvalues -- 0.09751 0.10745 0.11083 0.11435 0.11872 Beta virt. eigenvalues -- 0.12384 0.12680 0.13078 0.13489 0.13739 Beta virt. eigenvalues -- 0.14271 0.14427 0.14931 0.15063 0.15651 Beta virt. eigenvalues -- 0.15830 0.16618 0.16961 0.17493 0.18050 Beta virt. eigenvalues -- 0.18228 0.18279 0.18443 0.19938 0.20220 Beta virt. eigenvalues -- 0.20518 0.21438 0.21983 0.22428 0.22479 Beta virt. eigenvalues -- 0.22940 0.23159 0.23735 0.24327 0.24935 Beta virt. eigenvalues -- 0.25140 0.25749 0.26680 0.26976 0.27402 Beta virt. eigenvalues -- 0.28026 0.28127 0.28486 0.28707 0.29137 Beta virt. eigenvalues -- 0.29405 0.29829 0.30240 0.30764 0.31299 Beta virt. eigenvalues -- 0.31749 0.32526 0.32609 0.33312 0.34079 Beta virt. eigenvalues -- 0.34300 0.34447 0.35281 0.35892 0.36060 Beta virt. eigenvalues -- 0.36391 0.36443 0.37469 0.37638 0.38041 Beta virt. eigenvalues -- 0.38589 0.39542 0.39665 0.40042 0.40285 Beta virt. eigenvalues -- 0.40358 0.40944 0.41102 0.41829 0.42026 Beta virt. eigenvalues -- 0.42666 0.42981 0.43113 0.43676 0.44076 Beta virt. eigenvalues -- 0.44262 0.44524 0.45239 0.45895 0.46324 Beta virt. eigenvalues -- 0.46891 0.46958 0.47196 0.47882 0.48977 Beta virt. eigenvalues -- 0.49330 0.49707 0.50141 0.50523 0.51168 Beta virt. eigenvalues -- 0.51424 0.51617 0.52222 0.52562 0.53369 Beta virt. eigenvalues -- 0.53953 0.54454 0.54765 0.55339 0.55812 Beta virt. eigenvalues -- 0.56276 0.56966 0.57468 0.57650 0.58222 Beta virt. eigenvalues -- 0.58581 0.59443 0.60046 0.60612 0.61472 Beta virt. eigenvalues -- 0.61731 0.62452 0.62669 0.63028 0.63964 Beta virt. eigenvalues -- 0.64592 0.65454 0.66153 0.66963 0.67513 Beta virt. eigenvalues -- 0.68216 0.68840 0.69511 0.70401 0.71212 Beta virt. eigenvalues -- 0.71523 0.72029 0.72392 0.72875 0.73237 Beta virt. eigenvalues -- 0.74096 0.74784 0.75419 0.75995 0.76182 Beta virt. eigenvalues -- 0.77615 0.77810 0.78079 0.78637 0.79337 Beta virt. eigenvalues -- 0.80156 0.80462 0.81446 0.81834 0.82079 Beta virt. eigenvalues -- 0.82570 0.83558 0.84178 0.84284 0.85331 Beta virt. eigenvalues -- 0.85840 0.86203 0.86835 0.87459 0.88046 Beta virt. eigenvalues -- 0.88318 0.88408 0.89804 0.90367 0.90806 Beta virt. eigenvalues -- 0.91367 0.91968 0.92293 0.92635 0.93343 Beta virt. eigenvalues -- 0.93627 0.94221 0.94772 0.95090 0.95484 Beta virt. eigenvalues -- 0.96495 0.96713 0.97559 0.97814 0.98516 Beta virt. eigenvalues -- 0.99381 0.99542 0.99875 1.00722 1.01299 Beta virt. eigenvalues -- 1.01651 1.02669 1.02834 1.03041 1.04031 Beta virt. eigenvalues -- 1.04247 1.04622 1.05722 1.06331 1.07022 Beta virt. eigenvalues -- 1.08064 1.08463 1.09329 1.09408 1.09561 Beta virt. eigenvalues -- 1.10951 1.11401 1.11979 1.12090 1.13153 Beta virt. eigenvalues -- 1.13822 1.14893 1.15289 1.15719 1.16516 Beta virt. eigenvalues -- 1.17125 1.17302 1.18530 1.19419 1.20096 Beta virt. eigenvalues -- 1.20816 1.21472 1.21933 1.22797 1.22965 Beta virt. eigenvalues -- 1.24156 1.24586 1.25132 1.25185 1.25772 Beta virt. eigenvalues -- 1.27199 1.27775 1.28611 1.28866 1.30298 Beta virt. eigenvalues -- 1.31211 1.32152 1.32288 1.33974 1.34563 Beta virt. eigenvalues -- 1.35394 1.35507 1.35894 1.36707 1.37931 Beta virt. eigenvalues -- 1.38200 1.38432 1.39058 1.40441 1.40862 Beta virt. eigenvalues -- 1.41498 1.41959 1.43043 1.43251 1.43632 Beta virt. eigenvalues -- 1.45430 1.45857 1.46477 1.46901 1.47259 Beta virt. eigenvalues -- 1.47717 1.48455 1.49649 1.50733 1.51072 Beta virt. eigenvalues -- 1.51316 1.52658 1.53380 1.54299 1.54675 Beta virt. eigenvalues -- 1.55421 1.55731 1.56203 1.57204 1.58368 Beta virt. eigenvalues -- 1.58498 1.58926 1.59842 1.60233 1.61439 Beta virt. eigenvalues -- 1.62031 1.62786 1.63178 1.63310 1.64048 Beta virt. eigenvalues -- 1.64327 1.64850 1.65932 1.66469 1.66920 Beta virt. eigenvalues -- 1.67220 1.68336 1.69005 1.69571 1.70593 Beta virt. eigenvalues -- 1.70930 1.71237 1.72127 1.73116 1.73851 Beta virt. eigenvalues -- 1.74785 1.75327 1.76162 1.76442 1.77690 Beta virt. eigenvalues -- 1.77797 1.78602 1.79588 1.80101 1.80689 Beta virt. eigenvalues -- 1.80918 1.81566 1.82258 1.83193 1.84194 Beta virt. eigenvalues -- 1.85593 1.86389 1.87789 1.87989 1.89080 Beta virt. eigenvalues -- 1.89647 1.90033 1.90951 1.91837 1.92826 Beta virt. eigenvalues -- 1.93323 1.94741 1.95303 1.97559 1.98213 Beta virt. eigenvalues -- 1.98532 1.98835 2.00232 2.00588 2.01508 Beta virt. eigenvalues -- 2.02656 2.03287 2.03966 2.05400 2.05869 Beta virt. eigenvalues -- 2.06408 2.07268 2.08153 2.08612 2.10381 Beta virt. eigenvalues -- 2.11392 2.12503 2.13231 2.13573 2.14745 Beta virt. eigenvalues -- 2.15415 2.16256 2.16830 2.18378 2.18485 Beta virt. eigenvalues -- 2.19297 2.19996 2.20872 2.21654 2.22511 Beta virt. eigenvalues -- 2.23967 2.24412 2.25559 2.26999 2.27682 Beta virt. eigenvalues -- 2.28457 2.29587 2.30605 2.31194 2.32086 Beta virt. eigenvalues -- 2.33741 2.34457 2.34833 2.35440 2.36360 Beta virt. eigenvalues -- 2.37515 2.38645 2.39140 2.40079 2.42480 Beta virt. eigenvalues -- 2.43461 2.44006 2.45254 2.47260 2.49156 Beta virt. eigenvalues -- 2.50020 2.50247 2.52475 2.52546 2.55183 Beta virt. eigenvalues -- 2.55564 2.56701 2.59230 2.60406 2.61036 Beta virt. eigenvalues -- 2.62950 2.63572 2.65589 2.67432 2.67837 Beta virt. eigenvalues -- 2.68944 2.70710 2.71203 2.72241 2.73691 Beta virt. eigenvalues -- 2.74425 2.75813 2.79468 2.80391 2.82746 Beta virt. eigenvalues -- 2.85058 2.87804 2.88377 2.89874 2.91565 Beta virt. eigenvalues -- 2.92817 2.95316 2.97425 3.00190 3.01318 Beta virt. eigenvalues -- 3.02250 3.03708 3.05291 3.07019 3.09770 Beta virt. eigenvalues -- 3.13711 3.14676 3.17464 3.19832 3.20045 Beta virt. eigenvalues -- 3.23377 3.24982 3.25544 3.27909 3.30716 Beta virt. eigenvalues -- 3.31876 3.33256 3.33823 3.34559 3.35942 Beta virt. eigenvalues -- 3.36550 3.39392 3.39812 3.40515 3.41447 Beta virt. eigenvalues -- 3.43326 3.44962 3.45704 3.47667 3.48886 Beta virt. eigenvalues -- 3.49320 3.50210 3.51198 3.51999 3.53016 Beta virt. eigenvalues -- 3.53225 3.55439 3.56223 3.57620 3.58589 Beta virt. eigenvalues -- 3.59076 3.59381 3.60337 3.62039 3.63191 Beta virt. eigenvalues -- 3.63854 3.65227 3.66705 3.67496 3.68079 Beta virt. eigenvalues -- 3.68788 3.70481 3.70675 3.72066 3.72147 Beta virt. eigenvalues -- 3.73743 3.75133 3.75969 3.77080 3.77761 Beta virt. eigenvalues -- 3.78909 3.79511 3.81012 3.81962 3.82238 Beta virt. eigenvalues -- 3.84309 3.85855 3.88303 3.88375 3.89898 Beta virt. eigenvalues -- 3.90807 3.92303 3.93154 3.93851 3.94518 Beta virt. eigenvalues -- 3.96118 3.97542 3.97824 4.00044 4.00882 Beta virt. eigenvalues -- 4.01305 4.02056 4.03310 4.05011 4.05683 Beta virt. eigenvalues -- 4.06384 4.08595 4.08911 4.09904 4.10806 Beta virt. eigenvalues -- 4.12115 4.13684 4.14554 4.15715 4.16564 Beta virt. eigenvalues -- 4.18420 4.18664 4.19383 4.21167 4.21669 Beta virt. eigenvalues -- 4.22856 4.24341 4.25038 4.27071 4.28372 Beta virt. eigenvalues -- 4.29015 4.30490 4.32672 4.34496 4.35430 Beta virt. eigenvalues -- 4.36007 4.38527 4.40123 4.41893 4.43435 Beta virt. eigenvalues -- 4.45045 4.47334 4.47729 4.49439 4.50073 Beta virt. eigenvalues -- 4.50722 4.52299 4.53127 4.54835 4.55862 Beta virt. eigenvalues -- 4.56518 4.56921 4.60031 4.60803 4.61314 Beta virt. eigenvalues -- 4.63020 4.63810 4.64936 4.65959 4.67766 Beta virt. eigenvalues -- 4.68091 4.68497 4.69841 4.71872 4.72633 Beta virt. eigenvalues -- 4.74003 4.75954 4.77351 4.80072 4.81481 Beta virt. eigenvalues -- 4.82435 4.83341 4.85016 4.85316 4.87416 Beta virt. eigenvalues -- 4.88705 4.89498 4.92221 4.93704 4.95518 Beta virt. eigenvalues -- 4.96483 4.98710 5.00993 5.01548 5.03049 Beta virt. eigenvalues -- 5.03133 5.04945 5.06015 5.06895 5.09196 Beta virt. eigenvalues -- 5.11280 5.11599 5.12631 5.13942 5.14536 Beta virt. eigenvalues -- 5.15541 5.16967 5.17872 5.20010 5.22574 Beta virt. eigenvalues -- 5.24032 5.25206 5.25708 5.26373 5.27230 Beta virt. eigenvalues -- 5.29270 5.30153 5.31951 5.32701 5.33205 Beta virt. eigenvalues -- 5.36347 5.37685 5.40048 5.43398 5.44352 Beta virt. eigenvalues -- 5.46829 5.48563 5.48908 5.50381 5.52088 Beta virt. eigenvalues -- 5.54645 5.57787 5.58598 5.60943 5.63399 Beta virt. eigenvalues -- 5.66105 5.67430 5.74207 5.76203 5.79304 Beta virt. eigenvalues -- 5.80402 5.82553 5.85717 5.87212 5.87510 Beta virt. eigenvalues -- 5.91098 5.92757 5.94298 5.95402 5.98047 Beta virt. eigenvalues -- 5.99092 6.02077 6.04854 6.05995 6.09618 Beta virt. eigenvalues -- 6.10819 6.12551 6.15887 6.26149 6.29201 Beta virt. eigenvalues -- 6.31181 6.32409 6.35063 6.35480 6.39522 Beta virt. eigenvalues -- 6.44110 6.47986 6.49961 6.53801 6.56612 Beta virt. eigenvalues -- 6.57624 6.59294 6.59667 6.64356 6.65812 Beta virt. eigenvalues -- 6.66295 6.68014 6.68887 6.71596 6.72972 Beta virt. eigenvalues -- 6.73871 6.75455 6.81282 6.82946 6.86936 Beta virt. eigenvalues -- 6.87646 6.89378 6.90990 6.91402 6.93130 Beta virt. eigenvalues -- 6.94385 7.02977 7.03540 7.06878 7.07533 Beta virt. eigenvalues -- 7.11702 7.18731 7.19418 7.20407 7.23942 Beta virt. eigenvalues -- 7.24520 7.33803 7.35531 7.41439 7.48967 Beta virt. eigenvalues -- 7.52178 7.53401 7.69287 7.81790 7.87045 Beta virt. eigenvalues -- 7.99240 8.11982 8.33750 8.38107 13.57381 Beta virt. eigenvalues -- 14.84555 15.41749 15.66068 17.44797 17.54735 Beta virt. eigenvalues -- 17.76513 17.92865 18.38735 19.70960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.414554 0.381894 -0.032800 -0.021553 0.036100 -0.079765 2 C 0.381894 6.777443 0.303946 0.532469 -0.684716 -0.025488 3 H -0.032800 0.303946 0.397482 -0.009648 -0.057069 0.034636 4 H -0.021553 0.532469 -0.009648 0.498129 -0.151219 0.028266 5 C 0.036100 -0.684716 -0.057069 -0.151219 7.596873 -0.660475 6 C -0.079765 -0.025488 0.034636 0.028266 -0.660475 6.697074 7 H -0.033286 -0.035946 0.010287 0.000765 -0.277363 0.499603 8 H -0.001461 -0.005122 0.007545 0.001634 0.038727 0.176052 9 C 0.006680 -0.001682 -0.013487 -0.002330 -0.063303 -0.063852 10 H 0.007060 0.000186 -0.009321 0.004012 0.027466 -0.112113 11 C 0.001268 -0.020928 0.000957 -0.001012 0.003414 -0.003332 12 H 0.000814 0.001629 -0.000150 -0.000087 -0.007812 0.000068 13 H 0.000808 -0.000538 -0.000937 -0.000041 0.017354 -0.010144 14 H -0.000051 0.001285 0.000749 -0.000126 -0.009167 -0.011599 15 C 0.022759 0.017512 -0.014304 -0.043737 -0.595042 -0.118361 16 H -0.001812 -0.008421 0.006665 -0.002329 0.022710 -0.016150 17 H 0.002187 0.017315 -0.001827 -0.002789 -0.094966 -0.040683 18 H 0.002559 -0.021688 -0.006494 -0.010447 -0.110070 -0.002136 19 O 0.016297 0.005903 0.000065 0.016313 -0.525333 0.178257 20 O -0.005777 0.008835 0.000110 -0.001991 -0.076578 0.007028 21 O -0.005137 0.011535 0.017059 0.001551 -0.099083 0.049502 22 O 0.000379 -0.001874 -0.004611 -0.000356 0.003002 -0.025272 23 H 0.000123 0.003293 0.000021 0.000129 -0.000021 0.003264 7 8 9 10 11 12 1 H -0.033286 -0.001461 0.006680 0.007060 0.001268 0.000814 2 C -0.035946 -0.005122 -0.001682 0.000186 -0.020928 0.001629 3 H 0.010287 0.007545 -0.013487 -0.009321 0.000957 -0.000150 4 H 0.000765 0.001634 -0.002330 0.004012 -0.001012 -0.000087 5 C -0.277363 0.038727 -0.063303 0.027466 0.003414 -0.007812 6 C 0.499603 0.176052 -0.063852 -0.112113 -0.003332 0.000068 7 H 0.584002 -0.051833 0.023422 -0.049280 0.021773 -0.008979 8 H -0.051833 0.735213 -0.058889 0.064912 -0.081518 -0.015518 9 C 0.023422 -0.058889 5.801099 0.375140 -0.418713 -0.011656 10 H -0.049280 0.064912 0.375140 0.788475 -0.229960 -0.009475 11 C 0.021773 -0.081518 -0.418713 -0.229960 6.558984 0.425519 12 H -0.008979 -0.015518 -0.011656 -0.009475 0.425519 0.375864 13 H -0.008952 -0.014979 -0.007561 0.000594 0.370468 0.005771 14 H 0.006014 -0.016300 -0.049655 -0.050592 0.469652 -0.002157 15 C 0.013971 -0.083245 -0.072923 -0.003590 0.006268 0.002469 16 H 0.001804 0.016995 0.003873 0.005033 -0.002068 -0.000133 17 H 0.001011 -0.025235 0.000221 -0.002099 0.000523 0.000105 18 H 0.000469 -0.011128 -0.004077 -0.001823 0.001968 0.000151 19 O 0.017821 0.022125 -0.000526 0.007504 -0.006163 0.000300 20 O -0.000116 -0.050772 -0.000523 -0.002693 0.000428 0.001152 21 O 0.007248 -0.020959 -0.036310 -0.041409 0.052951 0.004284 22 O -0.001686 -0.012327 -0.166451 0.052790 0.041530 0.005472 23 H -0.000130 0.000903 0.004754 0.028521 -0.019337 -0.001027 13 14 15 16 17 18 1 H 0.000808 -0.000051 0.022759 -0.001812 0.002187 0.002559 2 C -0.000538 0.001285 0.017512 -0.008421 0.017315 -0.021688 3 H -0.000937 0.000749 -0.014304 0.006665 -0.001827 -0.006494 4 H -0.000041 -0.000126 -0.043737 -0.002329 -0.002789 -0.010447 5 C 0.017354 -0.009167 -0.595042 0.022710 -0.094966 -0.110070 6 C -0.010144 -0.011599 -0.118361 -0.016150 -0.040683 -0.002136 7 H -0.008952 0.006014 0.013971 0.001804 0.001011 0.000469 8 H -0.014979 -0.016300 -0.083245 0.016995 -0.025235 -0.011128 9 C -0.007561 -0.049655 -0.072923 0.003873 0.000221 -0.004077 10 H 0.000594 -0.050592 -0.003590 0.005033 -0.002099 -0.001823 11 C 0.370468 0.469652 0.006268 -0.002068 0.000523 0.001968 12 H 0.005771 -0.002157 0.002469 -0.000133 0.000105 0.000151 13 H 0.400839 -0.018835 -0.000673 -0.000777 -0.000074 0.000216 14 H -0.018835 0.415994 -0.000333 -0.000583 0.000228 0.000077 15 C -0.000673 -0.000333 6.899557 0.255652 0.480537 0.525693 16 H -0.000777 -0.000583 0.255652 0.362333 -0.020622 -0.024204 17 H -0.000074 0.000228 0.480537 -0.020622 0.373743 0.018300 18 H 0.000216 0.000077 0.525693 -0.024204 0.018300 0.410730 19 O -0.000514 -0.000548 0.072656 0.000965 0.003339 0.015785 20 O 0.000384 0.000355 0.031118 -0.004179 0.008603 0.005465 21 O 0.003332 -0.004885 0.021525 0.005554 0.004162 -0.002298 22 O 0.006019 -0.028836 0.007499 -0.000642 0.000577 0.000797 23 H -0.000557 0.000033 -0.001757 -0.001613 -0.000242 -0.000122 19 20 21 22 23 1 H 0.016297 -0.005777 -0.005137 0.000379 0.000123 2 C 0.005903 0.008835 0.011535 -0.001874 0.003293 3 H 0.000065 0.000110 0.017059 -0.004611 0.000021 4 H 0.016313 -0.001991 0.001551 -0.000356 0.000129 5 C -0.525333 -0.076578 -0.099083 0.003002 -0.000021 6 C 0.178257 0.007028 0.049502 -0.025272 0.003264 7 H 0.017821 -0.000116 0.007248 -0.001686 -0.000130 8 H 0.022125 -0.050772 -0.020959 -0.012327 0.000903 9 C -0.000526 -0.000523 -0.036310 -0.166451 0.004754 10 H 0.007504 -0.002693 -0.041409 0.052790 0.028521 11 C -0.006163 0.000428 0.052951 0.041530 -0.019337 12 H 0.000300 0.001152 0.004284 0.005472 -0.001027 13 H -0.000514 0.000384 0.003332 0.006019 -0.000557 14 H -0.000548 0.000355 -0.004885 -0.028836 0.000033 15 C 0.072656 0.031118 0.021525 0.007499 -0.001757 16 H 0.000965 -0.004179 0.005554 -0.000642 -0.001613 17 H 0.003339 0.008603 0.004162 0.000577 -0.000242 18 H 0.015785 0.005465 -0.002298 0.000797 -0.000122 19 O 8.739975 -0.247692 0.007160 0.000125 -0.000048 20 O -0.247692 8.730146 0.002262 0.000093 0.000022 21 O 0.007160 0.002262 8.608776 -0.116311 0.024032 22 O 0.000125 0.000093 -0.116311 8.401200 0.171903 23 H -0.000048 0.000022 0.024032 0.171903 0.619318 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000447 0.001884 0.004399 -0.002820 -0.002856 -0.003546 2 C 0.001884 0.003726 -0.003912 -0.001140 0.017217 -0.005052 3 H 0.004399 -0.003912 -0.004264 0.000388 0.004732 -0.003578 4 H -0.002820 -0.001140 0.000388 0.001393 -0.001624 0.002132 5 C -0.002856 0.017217 0.004732 -0.001624 -0.089587 0.048440 6 C -0.003546 -0.005052 -0.003578 0.002132 0.048440 0.074986 7 H 0.003441 -0.007872 -0.000971 -0.000478 0.004538 -0.037127 8 H 0.000948 -0.003543 -0.000321 -0.000359 -0.012778 -0.072945 9 C -0.000831 -0.003802 0.000418 -0.000202 -0.022609 0.006839 10 H 0.000072 -0.001275 0.000693 -0.000147 -0.003935 -0.003315 11 C -0.000316 0.000925 0.000154 0.000003 -0.000553 0.003780 12 H -0.000055 -0.000111 -0.000064 0.000003 0.002135 0.000611 13 H -0.000016 0.000206 0.000059 0.000000 0.000117 0.001611 14 H 0.000016 0.000038 -0.000004 -0.000019 -0.000079 -0.000384 15 C -0.000462 0.005362 0.001732 0.001764 0.018475 0.015031 16 H 0.000484 -0.007931 -0.001498 -0.001013 0.004776 -0.012336 17 H 0.000017 0.004280 0.000510 0.000402 0.003110 0.007763 18 H -0.000491 0.006884 0.000955 0.000919 -0.008711 0.003476 19 O 0.000148 0.006864 0.001212 0.000837 -0.008587 -0.030853 20 O -0.000192 -0.001360 -0.000187 0.000259 0.038548 0.014709 21 O 0.000288 -0.000978 -0.000416 -0.000020 0.003217 -0.003017 22 O 0.000002 0.000042 0.000009 0.000002 0.000152 0.000937 23 H -0.000003 0.000059 0.000028 0.000001 -0.000192 0.000210 7 8 9 10 11 12 1 H 0.003441 0.000948 -0.000831 0.000072 -0.000316 -0.000055 2 C -0.007872 -0.003543 -0.003802 -0.001275 0.000925 -0.000111 3 H -0.000971 -0.000321 0.000418 0.000693 0.000154 -0.000064 4 H -0.000478 -0.000359 -0.000202 -0.000147 0.000003 0.000003 5 C 0.004538 -0.012778 -0.022609 -0.003935 -0.000553 0.002135 6 C -0.037127 -0.072945 0.006839 -0.003315 0.003780 0.000611 7 H 0.011426 0.023501 0.003852 0.005920 -0.003891 -0.002939 8 H 0.023501 0.068933 0.003411 0.005392 -0.008600 -0.002668 9 C 0.003852 0.003411 0.014095 -0.002673 0.003534 0.000170 10 H 0.005920 0.005392 -0.002673 0.004599 -0.002739 -0.000560 11 C -0.003891 -0.008600 0.003534 -0.002739 0.005048 0.001259 12 H -0.002939 -0.002668 0.000170 -0.000560 0.001259 0.000919 13 H 0.000040 -0.000512 -0.000815 -0.000068 -0.000179 0.000080 14 H -0.001865 -0.002885 -0.002060 -0.001732 0.001255 0.001354 15 C 0.004059 0.000902 -0.003709 -0.001736 0.000112 0.000083 16 H 0.001435 0.006489 0.005385 0.001555 -0.000581 -0.000118 17 H -0.001263 -0.005310 -0.003825 -0.000753 0.000416 0.000131 18 H -0.000607 -0.002973 -0.002226 -0.000662 0.000158 0.000039 19 O 0.011338 0.016231 0.005143 0.001688 -0.000638 -0.000657 20 O -0.015213 -0.015751 -0.001950 -0.000289 0.000899 0.000294 21 O -0.000577 -0.000150 0.001732 0.000657 -0.000178 -0.000176 22 O -0.000201 -0.000545 -0.000795 -0.000388 0.000351 0.000129 23 H -0.000028 -0.000067 -0.000005 -0.000113 0.000041 0.000016 13 14 15 16 17 18 1 H -0.000016 0.000016 -0.000462 0.000484 0.000017 -0.000491 2 C 0.000206 0.000038 0.005362 -0.007931 0.004280 0.006884 3 H 0.000059 -0.000004 0.001732 -0.001498 0.000510 0.000955 4 H 0.000000 -0.000019 0.001764 -0.001013 0.000402 0.000919 5 C 0.000117 -0.000079 0.018475 0.004776 0.003110 -0.008711 6 C 0.001611 -0.000384 0.015031 -0.012336 0.007763 0.003476 7 H 0.000040 -0.001865 0.004059 0.001435 -0.001263 -0.000607 8 H -0.000512 -0.002885 0.000902 0.006489 -0.005310 -0.002973 9 C -0.000815 -0.002060 -0.003709 0.005385 -0.003825 -0.002226 10 H -0.000068 -0.001732 -0.001736 0.001555 -0.000753 -0.000662 11 C -0.000179 0.001255 0.000112 -0.000581 0.000416 0.000158 12 H 0.000080 0.001354 0.000083 -0.000118 0.000131 0.000039 13 H 0.000177 -0.000800 -0.000153 -0.000046 0.000050 0.000013 14 H -0.000800 0.006877 -0.000025 -0.000085 0.000079 0.000020 15 C -0.000153 -0.000025 -0.019867 0.007832 -0.007801 -0.003833 16 H -0.000046 -0.000085 0.007832 0.008556 -0.003901 -0.009597 17 H 0.000050 0.000079 -0.007801 -0.003901 0.000333 0.005897 18 H 0.000013 0.000020 -0.003833 -0.009597 0.005897 0.010689 19 O -0.000060 -0.000150 -0.013316 -0.003197 0.002421 0.008009 20 O 0.000163 0.000097 -0.006515 0.003689 -0.006881 -0.008448 21 O 0.000103 -0.000384 0.000024 0.000323 -0.000073 -0.000087 22 O -0.000019 0.000464 0.000041 -0.000195 0.000076 0.000056 23 H -0.000003 0.000066 0.000057 -0.000064 0.000017 0.000014 19 20 21 22 23 1 H 0.000148 -0.000192 0.000288 0.000002 -0.000003 2 C 0.006864 -0.001360 -0.000978 0.000042 0.000059 3 H 0.001212 -0.000187 -0.000416 0.000009 0.000028 4 H 0.000837 0.000259 -0.000020 0.000002 0.000001 5 C -0.008587 0.038548 0.003217 0.000152 -0.000192 6 C -0.030853 0.014709 -0.003017 0.000937 0.000210 7 H 0.011338 -0.015213 -0.000577 -0.000201 -0.000028 8 H 0.016231 -0.015751 -0.000150 -0.000545 -0.000067 9 C 0.005143 -0.001950 0.001732 -0.000795 -0.000005 10 H 0.001688 -0.000289 0.000657 -0.000388 -0.000113 11 C -0.000638 0.000899 -0.000178 0.000351 0.000041 12 H -0.000657 0.000294 -0.000176 0.000129 0.000016 13 H -0.000060 0.000163 0.000103 -0.000019 -0.000003 14 H -0.000150 0.000097 -0.000384 0.000464 0.000066 15 C -0.013316 -0.006515 0.000024 0.000041 0.000057 16 H -0.003197 0.003689 0.000323 -0.000195 -0.000064 17 H 0.002421 -0.006881 -0.000073 0.000076 0.000017 18 H 0.008009 -0.008448 -0.000087 0.000056 0.000014 19 O 0.460491 -0.165252 -0.000344 -0.000035 -0.000002 20 O -0.165252 0.874401 -0.000145 0.000011 -0.000001 21 O -0.000344 -0.000145 0.000267 -0.000201 -0.000120 22 O -0.000035 0.000011 -0.000201 0.000003 0.000067 23 H -0.000002 -0.000001 -0.000120 0.000067 0.000025 Mulliken charges and spin densities: 1 2 1 H 0.288157 -0.000335 2 C -1.256842 0.010511 3 H 0.371126 0.000074 4 H 0.164399 0.000284 5 C 1.666571 -0.006056 6 C -0.504378 0.008374 7 H 0.279381 -0.003479 8 H 0.385182 -0.003603 9 C 0.756748 -0.000922 10 H 0.150660 0.000191 11 C -1.172673 0.000260 12 H 0.233395 -0.000126 13 H 0.258799 -0.000053 14 H 0.299281 -0.000206 15 C -1.423251 -0.001946 16 H 0.401950 -0.000040 17 H 0.277685 -0.004307 18 H 0.212276 -0.000506 19 O -0.323766 0.291291 20 O -0.405679 0.710884 21 O -0.494540 -0.000255 22 O -0.333021 -0.000038 23 H 0.168539 0.000002 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.433160 0.010534 5 C 1.666571 -0.006056 6 C 0.160185 0.001293 9 C 0.907408 -0.000730 11 C -0.381197 -0.000125 15 C -0.531340 -0.006799 19 O -0.323766 0.291291 20 O -0.405679 0.710884 21 O -0.494540 -0.000255 22 O -0.164482 -0.000036 Electronic spatial extent (au): = 1805.5415 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8643 Y= -1.8323 Z= 1.7783 Tot= 3.1615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.7967 YY= -55.6641 ZZ= -61.4351 XY= 2.3251 XZ= 0.7330 YZ= 0.3844 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4981 YY= 7.6346 ZZ= 1.8635 XY= 2.3251 XZ= 0.7330 YZ= 0.3844 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.5860 YYY= -13.9301 ZZZ= -2.8799 XYY= 16.3696 XXY= -22.4895 XXZ= 7.0527 XZZ= -2.4295 YZZ= 0.5676 YYZ= -0.1175 XYZ= -2.3566 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1564.2541 YYYY= -470.1391 ZZZZ= -299.1123 XXXY= -14.6537 XXXZ= 1.6851 YYYX= -60.9281 YYYZ= 3.7103 ZZZX= -0.2584 ZZZY= -0.7581 XXYY= -284.7164 XXZZ= -301.0016 YYZZ= -130.8961 XXYZ= 3.4556 YYXZ= -6.4922 ZZXY= -5.1085 N-N= 5.939246757797D+02 E-N=-2.445497772001D+03 KE= 5.337103563578D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00006 -0.28831 -0.10288 -0.09617 2 C(13) -0.00107 -1.20115 -0.42860 -0.40066 3 H(1) -0.00049 -2.18667 -0.78026 -0.72940 4 H(1) -0.00011 -0.51230 -0.18280 -0.17088 5 C(13) -0.00889 -9.99598 -3.56681 -3.33430 6 C(13) 0.00254 2.85030 1.01706 0.95076 7 H(1) -0.00029 -1.28705 -0.45925 -0.42931 8 H(1) 0.00015 0.65544 0.23388 0.21863 9 C(13) -0.00088 -0.99392 -0.35466 -0.33154 10 H(1) 0.00016 0.71324 0.25450 0.23791 11 C(13) 0.00059 0.65955 0.23534 0.22000 12 H(1) -0.00001 -0.03432 -0.01225 -0.01145 13 H(1) -0.00001 -0.03423 -0.01222 -0.01142 14 H(1) 0.00005 0.20503 0.07316 0.06839 15 C(13) 0.00229 2.57411 0.91851 0.85863 16 H(1) -0.00038 -1.71451 -0.61178 -0.57190 17 H(1) -0.00013 -0.60146 -0.21461 -0.20062 18 H(1) -0.00022 -0.98441 -0.35126 -0.32836 19 O(17) 0.03966 -24.03880 -8.57764 -8.01848 20 O(17) 0.03859 -23.39228 -8.34695 -7.80282 21 O(17) -0.00013 0.07945 0.02835 0.02650 22 O(17) -0.00008 0.04630 0.01652 0.01544 23 H(1) 0.00000 0.00052 0.00019 0.00017 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000820 -0.002808 0.003628 2 Atom 0.000250 0.000721 -0.000971 3 Atom 0.000577 0.000349 -0.000926 4 Atom -0.003866 0.003324 0.000542 5 Atom 0.006685 -0.000921 -0.005764 6 Atom 0.013316 -0.004031 -0.009285 7 Atom 0.008447 -0.004139 -0.004308 8 Atom 0.012100 -0.007194 -0.004907 9 Atom 0.003270 -0.001720 -0.001550 10 Atom 0.002385 -0.001437 -0.000948 11 Atom 0.002306 -0.000900 -0.001405 12 Atom 0.001563 -0.000705 -0.000858 13 Atom 0.001974 -0.000898 -0.001076 14 Atom 0.001293 -0.000638 -0.000654 15 Atom -0.007486 -0.000067 0.007553 16 Atom 0.001526 0.000890 -0.002416 17 Atom -0.001305 0.001841 -0.000536 18 Atom -0.004337 0.008858 -0.004521 19 Atom -0.287686 0.780174 -0.492488 20 Atom -0.600671 1.444925 -0.844254 21 Atom 0.002526 -0.001126 -0.001400 22 Atom 0.000837 -0.000385 -0.000451 23 Atom 0.000837 -0.000266 -0.000571 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002085 0.005220 -0.003246 2 Atom -0.004361 0.005082 -0.004317 3 Atom -0.002683 0.002172 -0.001895 4 Atom -0.002600 0.002259 -0.006364 5 Atom -0.008043 0.002579 -0.001255 6 Atom 0.008590 -0.003869 -0.006932 7 Atom 0.005827 0.006129 0.002044 8 Atom 0.001493 -0.003384 -0.001072 9 Atom -0.000017 0.000228 -0.000092 10 Atom -0.000733 0.001599 -0.000298 11 Atom 0.001122 0.000432 0.000090 12 Atom 0.000969 0.000777 0.000309 13 Atom 0.000872 -0.000259 -0.000152 14 Atom 0.000178 0.000247 0.000011 15 Atom -0.008856 -0.003728 0.011252 16 Atom -0.004609 -0.001055 0.001303 17 Atom -0.008713 -0.006342 0.006730 18 Atom -0.002986 -0.000629 0.003045 19 Atom 0.854337 0.410314 0.783142 20 Atom 1.631705 0.768672 1.427680 21 Atom -0.001370 -0.000194 0.000147 22 Atom -0.000363 0.000179 -0.000050 23 Atom -0.000686 0.000048 -0.000021 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0043 -2.287 -0.816 -0.763 0.7415 -0.2865 -0.6067 1 H(1) Bbb -0.0041 -2.198 -0.784 -0.733 0.4236 0.9012 0.0922 Bcc 0.0084 4.485 1.600 1.496 0.5203 -0.3254 0.7896 Baa -0.0055 -0.741 -0.264 -0.247 -0.5990 0.1282 0.7904 2 C(13) Bbb -0.0037 -0.493 -0.176 -0.164 0.5337 0.7999 0.2746 Bcc 0.0092 1.234 0.440 0.411 0.5970 -0.5863 0.5475 Baa -0.0025 -1.320 -0.471 -0.440 -0.5962 -0.0282 0.8023 3 H(1) Bbb -0.0022 -1.156 -0.412 -0.385 0.4748 0.7935 0.3807 Bcc 0.0046 2.475 0.883 0.826 0.6474 -0.6079 0.4597 Baa -0.0048 -2.575 -0.919 -0.859 0.8622 -0.1109 -0.4943 4 H(1) Bbb -0.0045 -2.411 -0.860 -0.804 0.4393 0.6494 0.6207 Bcc 0.0093 4.986 1.779 1.663 -0.2522 0.7523 -0.6086 Baa -0.0064 -0.865 -0.309 -0.289 -0.4213 -0.4321 0.7974 5 C(13) Bbb -0.0058 -0.776 -0.277 -0.259 0.3519 0.7324 0.5829 Bcc 0.0122 1.641 0.586 0.547 0.8359 -0.5262 0.1565 Baa -0.0142 -1.906 -0.680 -0.636 -0.0776 0.6053 0.7922 6 C(13) Bbb -0.0041 -0.550 -0.196 -0.183 -0.4624 0.6821 -0.5665 Bcc 0.0183 2.456 0.876 0.819 0.8833 0.4102 -0.2270 Baa -0.0069 -3.682 -1.314 -1.228 -0.4674 0.4040 0.7864 7 H(1) Bbb -0.0062 -3.318 -1.184 -1.107 -0.1244 0.8506 -0.5109 Bcc 0.0131 7.000 2.498 2.335 0.8753 0.3366 0.3473 Baa -0.0076 -4.065 -1.451 -1.356 -0.0094 0.9339 0.3573 8 H(1) Bbb -0.0053 -2.811 -1.003 -0.938 0.2080 -0.3477 0.9142 Bcc 0.0129 6.876 2.454 2.294 0.9781 0.0829 -0.1910 Baa -0.0018 -0.236 -0.084 -0.079 -0.0156 0.9107 0.4128 9 C(13) Bbb -0.0015 -0.204 -0.073 -0.068 -0.0447 -0.4131 0.9096 Bcc 0.0033 0.440 0.157 0.147 0.9989 -0.0043 0.0472 Baa -0.0016 -0.849 -0.303 -0.283 -0.3376 0.1823 0.9235 10 H(1) Bbb -0.0016 -0.839 -0.299 -0.280 0.2235 0.9685 -0.1094 Bcc 0.0032 1.688 0.602 0.563 0.9143 -0.1695 0.3678 Baa -0.0015 -0.196 -0.070 -0.065 -0.1610 0.1662 0.9729 11 C(13) Bbb -0.0012 -0.167 -0.060 -0.056 -0.2720 0.9401 -0.2056 Bcc 0.0027 0.363 0.130 0.121 0.9487 0.2977 0.1061 Baa -0.0011 -0.587 -0.210 -0.196 -0.0596 -0.5196 0.8523 12 H(1) Bbb -0.0011 -0.561 -0.200 -0.187 -0.4249 0.7858 0.4493 Bcc 0.0022 1.149 0.410 0.383 0.9033 0.3354 0.2677 Baa -0.0012 -0.641 -0.229 -0.214 -0.1635 0.7766 0.6085 13 H(1) Bbb -0.0010 -0.556 -0.198 -0.186 0.2322 -0.5692 0.7888 Bcc 0.0022 1.197 0.427 0.399 0.9588 0.2702 -0.0872 Baa -0.0007 -0.367 -0.131 -0.123 -0.1444 0.2992 0.9432 14 H(1) Bbb -0.0007 -0.347 -0.124 -0.116 -0.0477 0.9500 -0.3086 Bcc 0.0013 0.715 0.255 0.238 0.9884 0.0896 0.1229 Baa -0.0140 -1.883 -0.672 -0.628 0.7447 0.6358 -0.2028 15 C(13) Bbb -0.0043 -0.576 -0.205 -0.192 0.5897 -0.4847 0.6460 Bcc 0.0183 2.459 0.877 0.820 -0.3124 0.6007 0.7359 Baa -0.0035 -1.858 -0.663 -0.620 0.6146 0.7340 -0.2889 16 H(1) Bbb -0.0027 -1.423 -0.508 -0.475 0.3343 0.0894 0.9382 Bcc 0.0061 3.281 1.171 1.094 0.7145 -0.6732 -0.1904 Baa -0.0087 -4.629 -1.652 -1.544 0.8083 0.5662 0.1615 17 H(1) Bbb -0.0060 -3.221 -1.149 -1.075 0.1886 -0.5089 0.8399 Bcc 0.0147 7.851 2.801 2.619 -0.5578 0.6484 0.5181 Baa -0.0052 -2.765 -0.987 -0.922 -0.0860 -0.2286 0.9697 18 H(1) Bbb -0.0050 -2.656 -0.948 -0.886 0.9748 0.1819 0.1293 Bcc 0.0102 5.421 1.934 1.808 -0.2060 0.9564 0.2072 Baa -0.8653 62.613 22.342 20.886 -0.0251 -0.4190 0.9077 19 O(17) Bbb -0.7577 54.827 19.564 18.288 0.8955 -0.4130 -0.1659 Bcc 1.6230 -117.441 -41.906 -39.174 0.4444 0.8086 0.3855 Baa -1.5333 110.952 39.590 37.010 0.2784 -0.5349 0.7977 20 O(17) Bbb -1.4936 108.077 38.565 36.051 0.8511 -0.2476 -0.4630 Bcc 3.0270 -219.029 -78.155 -73.060 0.4452 0.8078 0.3863 Baa -0.0016 0.117 0.042 0.039 0.2776 0.8899 -0.3619 21 O(17) Bbb -0.0014 0.100 0.036 0.033 0.1613 0.3281 0.9308 Bcc 0.0030 -0.217 -0.077 -0.072 0.9471 -0.3167 -0.0525 Baa -0.0005 0.035 0.013 0.012 0.2601 0.9649 0.0365 22 O(17) Bbb -0.0005 0.034 0.012 0.011 -0.1356 -0.0009 0.9908 Bcc 0.0010 -0.070 -0.025 -0.023 0.9560 -0.2627 0.1306 Baa -0.0006 -0.317 -0.113 -0.106 0.4327 0.8968 -0.0919 23 H(1) Bbb -0.0006 -0.305 -0.109 -0.102 0.0128 0.0959 0.9953 Bcc 0.0012 0.623 0.222 0.208 0.9014 -0.4319 0.0300 --------------------------------------------------------------------------------- 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 0.000080490 -0.001918720 -0.003352527 2 6 0.000410634 0.000354882 -0.000936319 3 1 -0.002620798 0.002345044 -0.000820055 4 1 0.002897759 0.002323719 -0.001174380 5 6 -0.004797075 0.002758957 -0.000093481 6 6 0.000845943 -0.000665099 0.000962803 7 1 0.000821768 -0.002905198 -0.002034203 8 1 0.000286379 -0.001596504 0.002851999 9 6 0.000271215 -0.003290546 -0.004055148 10 1 -0.000578783 0.001363681 -0.002670044 11 6 -0.000855932 -0.000538098 0.000186037 12 1 0.000626542 -0.003068598 -0.002678495 13 1 -0.000130767 -0.002005339 0.003371108 14 1 -0.003814202 0.000621264 -0.000417929 15 6 0.000247792 0.000724549 0.001045481 16 1 -0.002825815 0.002028881 0.000885132 17 1 0.000837290 -0.001148094 0.003449931 18 1 0.002733700 0.002859390 -0.000029324 19 8 0.002428250 0.006564491 -0.016368092 20 8 0.006633711 -0.011559685 0.016718938 21 8 0.012927609 0.001174118 0.008849717 22 8 -0.017789270 -0.006253602 -0.003112256 23 1 0.001363561 0.011830507 -0.000578895 ------------------------------------------------------------------- Cartesian Forces: Max 0.017789270 RMS 0.005048593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021317146 RMS 0.003735988 Search for a local minimum. Step number 1 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00276 0.00296 0.00393 0.00414 Eigenvalues --- 0.00415 0.00476 0.01176 0.03001 0.03437 Eigenvalues --- 0.04280 0.04693 0.04928 0.05542 0.05620 Eigenvalues --- 0.05664 0.05675 0.05711 0.05735 0.06275 Eigenvalues --- 0.07204 0.07352 0.09107 0.12772 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16357 Eigenvalues --- 0.16533 0.16968 0.19588 0.22029 0.25000 Eigenvalues --- 0.25000 0.28280 0.28920 0.29593 0.29736 Eigenvalues --- 0.29746 0.31652 0.33862 0.33996 0.34078 Eigenvalues --- 0.34128 0.34153 0.34166 0.34211 0.34249 Eigenvalues --- 0.34301 0.34396 0.34438 0.34497 0.36731 Eigenvalues --- 0.39724 0.52577 0.61938 RFO step: Lambda=-4.11555830D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04288262 RMS(Int)= 0.00062891 Iteration 2 RMS(Cart)= 0.00073568 RMS(Int)= 0.00001202 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07051 -0.00378 0.00000 -0.01094 -0.01094 2.05957 R2 2.06825 -0.00352 0.00000 -0.01013 -0.01013 2.05812 R3 2.06912 -0.00384 0.00000 -0.01107 -0.01107 2.05804 R4 2.88492 -0.00695 0.00000 -0.02304 -0.02304 2.86188 R5 2.91530 -0.00803 0.00000 -0.02799 -0.02799 2.88732 R6 2.88473 -0.00701 0.00000 -0.02325 -0.02325 2.86149 R7 2.84785 -0.01029 0.00000 -0.03211 -0.03211 2.81575 R8 2.07337 -0.00363 0.00000 -0.01055 -0.01055 2.06282 R9 2.06976 -0.00325 0.00000 -0.00938 -0.00938 2.06038 R10 2.90171 -0.00782 0.00000 -0.02665 -0.02665 2.87505 R11 2.07563 -0.00303 0.00000 -0.00883 -0.00883 2.06680 R12 2.88782 -0.00650 0.00000 -0.02167 -0.02167 2.86614 R13 2.71931 -0.00910 0.00000 -0.02267 -0.02267 2.69664 R14 2.07198 -0.00409 0.00000 -0.01184 -0.01184 2.06013 R15 2.07115 -0.00387 0.00000 -0.01120 -0.01120 2.05995 R16 2.06597 -0.00387 0.00000 -0.01111 -0.01111 2.05486 R17 2.06499 -0.00352 0.00000 -0.01010 -0.01010 2.05489 R18 2.06666 -0.00366 0.00000 -0.01051 -0.01051 2.05616 R19 2.07073 -0.00391 0.00000 -0.01130 -0.01130 2.05943 R20 2.49439 -0.02132 0.00000 -0.03419 -0.03419 2.46020 R21 2.76254 -0.01771 0.00000 -0.04769 -0.04769 2.71485 R22 1.84051 -0.01191 0.00000 -0.02248 -0.02248 1.81803 A1 1.89505 0.00071 0.00000 0.00290 0.00288 1.89793 A2 1.89093 0.00083 0.00000 0.00652 0.00652 1.89745 A3 1.94555 -0.00073 0.00000 -0.00442 -0.00443 1.94112 A4 1.88531 0.00073 0.00000 0.00445 0.00444 1.88975 A5 1.92252 -0.00093 0.00000 -0.00641 -0.00642 1.91610 A6 1.92305 -0.00053 0.00000 -0.00249 -0.00249 1.92056 A7 1.98327 -0.00061 0.00000 -0.00705 -0.00708 1.97618 A8 1.96451 0.00016 0.00000 -0.00147 -0.00154 1.96297 A9 1.77649 0.00051 0.00000 0.00831 0.00832 1.78481 A10 1.99611 -0.00004 0.00000 -0.00420 -0.00424 1.99187 A11 1.84907 0.00011 0.00000 0.00311 0.00314 1.85221 A12 1.87257 -0.00001 0.00000 0.00417 0.00418 1.87674 A13 1.87464 0.00085 0.00000 0.00270 0.00269 1.87732 A14 1.90395 0.00093 0.00000 0.00240 0.00238 1.90633 A15 2.05452 -0.00340 0.00000 -0.01715 -0.01717 2.03735 A16 1.86233 -0.00028 0.00000 0.00615 0.00612 1.86845 A17 1.85140 0.00097 0.00000 0.00378 0.00375 1.85515 A18 1.90723 0.00115 0.00000 0.00424 0.00420 1.91143 A19 1.92979 0.00001 0.00000 -0.00242 -0.00241 1.92737 A20 1.94578 -0.00063 0.00000 -0.00459 -0.00459 1.94119 A21 1.85049 -0.00012 0.00000 -0.00193 -0.00192 1.84857 A22 1.91403 0.00025 0.00000 0.00248 0.00247 1.91650 A23 1.88095 0.00004 0.00000 0.00376 0.00375 1.88470 A24 1.94107 0.00047 0.00000 0.00281 0.00280 1.94387 A25 1.92390 -0.00057 0.00000 -0.00380 -0.00381 1.92009 A26 1.93107 -0.00076 0.00000 -0.00484 -0.00485 1.92622 A27 1.92668 -0.00019 0.00000 -0.00066 -0.00066 1.92602 A28 1.89548 0.00057 0.00000 0.00252 0.00250 1.89799 A29 1.89016 0.00044 0.00000 0.00309 0.00309 1.89325 A30 1.89562 0.00056 0.00000 0.00402 0.00402 1.89964 A31 1.91670 -0.00071 0.00000 -0.00464 -0.00465 1.91205 A32 1.92710 -0.00075 0.00000 -0.00453 -0.00454 1.92256 A33 1.92693 -0.00058 0.00000 -0.00325 -0.00325 1.92368 A34 1.89139 0.00068 0.00000 0.00360 0.00358 1.89497 A35 1.90404 0.00066 0.00000 0.00396 0.00395 1.90798 A36 1.89709 0.00076 0.00000 0.00518 0.00518 1.90227 A37 1.98019 -0.00410 0.00000 -0.01614 -0.01614 1.96406 A38 1.87170 -0.00207 0.00000 -0.00816 -0.00816 1.86354 A39 1.74039 -0.00056 0.00000 -0.00343 -0.00343 1.73696 D1 0.84566 0.00007 0.00000 0.00373 0.00373 0.84939 D2 -3.13325 -0.00042 0.00000 -0.01050 -0.01049 3.13945 D3 -1.13403 -0.00009 0.00000 -0.00168 -0.00167 -1.13570 D4 -1.25920 0.00028 0.00000 0.00730 0.00729 -1.25191 D5 1.04508 -0.00021 0.00000 -0.00693 -0.00693 1.03815 D6 3.04429 0.00013 0.00000 0.00189 0.00189 3.04619 D7 2.94570 0.00029 0.00000 0.00737 0.00735 2.95305 D8 -1.03321 -0.00021 0.00000 -0.00686 -0.00686 -1.04007 D9 0.96601 0.00013 0.00000 0.00196 0.00196 0.96797 D10 -1.22029 -0.00005 0.00000 -0.01707 -0.01706 -1.23734 D11 3.05065 -0.00065 0.00000 -0.02695 -0.02693 3.02372 D12 0.86554 -0.00036 0.00000 -0.02131 -0.02129 0.84425 D13 2.77408 0.00036 0.00000 -0.00387 -0.00388 2.77020 D14 0.76184 -0.00024 0.00000 -0.01375 -0.01376 0.74808 D15 -1.42328 0.00005 0.00000 -0.00810 -0.00812 -1.43140 D16 0.71542 0.00032 0.00000 -0.00872 -0.00872 0.70670 D17 -1.29682 -0.00028 0.00000 -0.01860 -0.01859 -1.31542 D18 2.80125 0.00001 0.00000 -0.01296 -0.01296 2.78829 D19 -1.19462 0.00049 0.00000 0.01219 0.01220 -1.18243 D20 3.00390 0.00057 0.00000 0.01350 0.01350 3.01739 D21 0.90560 0.00048 0.00000 0.01207 0.01207 0.91767 D22 1.10327 -0.00029 0.00000 -0.00355 -0.00355 1.09972 D23 -0.98140 -0.00021 0.00000 -0.00224 -0.00225 -0.98365 D24 -3.07969 -0.00030 0.00000 -0.00367 -0.00368 -3.08336 D25 -3.13469 -0.00019 0.00000 0.00066 0.00066 -3.13402 D26 1.06383 -0.00011 0.00000 0.00197 0.00197 1.06580 D27 -1.03446 -0.00019 0.00000 0.00054 0.00054 -1.03392 D28 -3.13772 -0.00033 0.00000 -0.01040 -0.01040 3.13507 D29 1.06774 0.00008 0.00000 -0.00747 -0.00748 1.06026 D30 -1.07153 0.00008 0.00000 -0.00649 -0.00648 -1.07801 D31 -0.92986 -0.00008 0.00000 -0.00479 -0.00478 -0.93464 D32 -3.06398 0.00004 0.00000 -0.00309 -0.00309 -3.06706 D33 1.10429 -0.00009 0.00000 -0.00265 -0.00266 1.10163 D34 1.16815 -0.00040 0.00000 -0.00932 -0.00933 1.15883 D35 -0.96597 -0.00029 0.00000 -0.00762 -0.00763 -0.97359 D36 -3.08089 -0.00042 0.00000 -0.00719 -0.00720 -3.08809 D37 -3.11335 0.00032 0.00000 0.00180 0.00181 -3.11154 D38 1.03572 0.00044 0.00000 0.00350 0.00351 1.03923 D39 -1.07920 0.00031 0.00000 0.00393 0.00394 -1.07526 D40 1.12217 -0.00010 0.00000 -0.00519 -0.00519 1.11698 D41 -0.97471 0.00005 0.00000 -0.00275 -0.00275 -0.97746 D42 -3.07357 -0.00004 0.00000 -0.00420 -0.00420 -3.07777 D43 -1.02099 0.00015 0.00000 -0.00074 -0.00073 -1.02172 D44 -3.11787 0.00030 0.00000 0.00171 0.00171 -3.11616 D45 1.06645 0.00021 0.00000 0.00026 0.00026 1.06671 D46 -3.09975 -0.00035 0.00000 -0.00876 -0.00877 -3.10852 D47 1.08656 -0.00021 0.00000 -0.00632 -0.00633 1.08023 D48 -1.01231 -0.00029 0.00000 -0.00777 -0.00777 -1.02008 D49 -3.04449 0.00004 0.00000 0.01293 0.01293 -3.03156 D50 -0.97771 0.00001 0.00000 0.01100 0.01100 -0.96671 D51 1.12073 0.00062 0.00000 0.01812 0.01813 1.13886 D52 2.20653 -0.00070 0.00000 -0.07916 -0.07916 2.12737 Item Value Threshold Converged? Maximum Force 0.021317 0.000450 NO RMS Force 0.003736 0.000300 NO Maximum Displacement 0.193831 0.001800 NO RMS Displacement 0.042723 0.001200 NO Predicted change in Energy=-2.102683D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.966987 -0.315675 2.338987 2 6 0 -1.021894 -1.028020 1.515955 3 1 0 -0.121351 -1.640504 1.522566 4 1 0 -1.879574 -1.680111 1.674810 5 6 0 -1.149272 -0.318171 0.184257 6 6 0 -0.129817 0.804905 0.000136 7 1 0 -0.412554 1.619434 0.669607 8 1 0 -0.198893 1.189122 -1.017890 9 6 0 1.319834 0.472603 0.320731 10 1 0 1.402236 0.056877 1.328979 11 6 0 2.204507 1.698262 0.196289 12 1 0 1.914342 2.444505 0.936161 13 1 0 2.109623 2.135226 -0.797857 14 1 0 3.245244 1.432197 0.365065 15 6 0 -1.224890 -1.282546 -0.980718 16 1 0 -0.270911 -1.792006 -1.093929 17 1 0 -1.440996 -0.743057 -1.900581 18 1 0 -2.009122 -2.019598 -0.809237 19 8 0 -2.478156 0.344920 0.304939 20 8 0 -2.790056 1.033763 -0.754828 21 8 0 1.703104 -0.541827 -0.606828 22 8 0 3.018554 -0.976107 -0.226152 23 1 0 2.842710 -1.911359 -0.084935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089877 0.000000 3 H 1.771106 1.089108 0.000000 4 H 1.770772 1.089070 1.765246 0.000000 5 C 2.162429 1.514441 2.143889 2.147084 0.000000 6 C 2.725212 2.540300 2.880606 3.470084 1.527903 7 H 2.615124 2.845455 3.382238 3.748277 2.128998 8 H 3.758059 3.466038 3.803513 4.278763 2.149490 9 C 3.150284 3.027229 2.826065 4.087042 2.596234 10 H 2.602332 2.662399 2.289082 3.729209 2.821568 11 C 4.324983 4.425358 4.279718 5.502649 3.913308 12 H 4.229488 4.584329 4.601653 5.652597 4.193264 13 H 5.031127 5.016598 4.961628 6.048518 4.195724 14 H 4.969338 5.058229 4.702687 6.137235 4.733735 15 C 3.467246 2.517810 2.759052 2.763783 1.514234 16 H 3.801182 2.821195 2.625142 3.204096 2.139501 17 H 4.287340 3.453921 3.776879 3.722075 2.147599 18 H 3.728366 2.713736 3.024020 2.510482 2.149704 19 O 2.618658 2.339279 3.313466 2.517062 1.490029 20 O 3.836178 3.540312 4.411374 3.754628 2.324173 21 O 3.982255 3.488295 3.011652 4.397401 2.968482 22 O 4.785462 4.400324 3.654920 5.301031 4.239350 23 H 4.789092 4.275313 3.382762 5.044813 4.306580 6 7 8 9 10 6 C 0.000000 7 H 1.091599 0.000000 8 H 1.090308 1.754556 0.000000 9 C 1.521412 2.106681 2.147519 0.000000 10 H 2.161610 2.483912 3.058331 1.093701 0.000000 11 C 2.507117 2.660687 2.740400 1.516698 2.149597 12 H 2.782627 2.483191 3.140074 2.149556 2.473322 13 H 2.724269 2.963253 2.504551 2.153909 3.056692 14 H 3.452203 3.675226 3.719372 2.151741 2.493454 15 C 2.553177 3.435834 2.676414 3.354093 3.745738 16 H 2.821495 3.842921 2.982967 3.108084 3.476819 17 H 2.779947 3.639358 2.460748 3.746230 4.376520 18 H 3.487792 4.240114 3.690034 4.309274 4.530020 19 O 2.412299 2.454400 2.767235 3.800168 4.023564 20 O 2.774746 2.832763 2.609111 4.285198 4.782455 21 O 2.354080 3.282735 2.604372 1.427001 2.048492 22 O 3.624287 4.394510 3.958161 2.298585 2.469407 23 H 4.027561 4.861335 4.442380 2.857795 2.819233 11 12 13 14 15 11 C 0.000000 12 H 1.090176 0.000000 13 H 1.090077 1.772175 0.000000 14 H 1.087386 1.766980 1.770952 0.000000 15 C 4.693754 5.236421 4.778450 5.400283 0.000000 16 H 4.469265 5.181179 4.601929 4.988736 1.087402 17 H 4.862777 5.428255 4.701852 5.641430 1.088070 18 H 5.708611 6.194207 5.850364 6.395486 1.089804 19 O 4.875518 4.909250 5.046689 5.826070 2.423269 20 O 5.127558 5.194323 5.022144 6.151240 2.804649 21 O 2.431954 3.368028 2.714474 2.686921 3.043289 22 O 2.827256 3.777677 3.291413 2.490152 4.320891 23 H 3.676378 4.569251 4.173791 3.397632 4.212269 16 17 18 19 20 16 H 0.000000 17 H 1.766375 0.000000 18 H 1.776015 1.772951 0.000000 19 O 3.375680 2.669029 2.655622 0.000000 20 O 3.800796 2.507948 3.152115 1.301880 0.000000 21 O 2.386828 3.405827 4.000675 4.370421 4.763704 22 O 3.498472 4.769236 5.167823 5.678115 6.169200 23 H 3.275202 4.797045 4.906792 5.792617 6.391444 21 22 23 21 O 0.000000 22 O 1.436636 0.000000 23 H 1.856526 0.962060 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 -0.957325 -0.318697 2.337709 2 6 0 -1.012954 -1.029795 1.513647 3 1 0 -0.110947 -1.640148 1.516596 4 1 0 -1.868617 -1.684186 1.673916 5 6 0 -1.145915 -0.318026 0.183519 6 6 0 -0.129669 0.807774 -0.001699 7 1 0 -0.412373 1.620510 0.669962 8 1 0 -0.202638 1.193526 -1.018872 9 6 0 1.321698 0.478381 0.314096 10 1 0 1.408039 0.061168 1.321400 11 6 0 2.203096 1.706344 0.189122 12 1 0 1.913331 2.450658 0.931090 13 1 0 2.104264 2.144742 -0.804008 14 1 0 3.244950 1.442470 0.354406 15 6 0 -1.222661 -1.280631 -0.982845 16 1 0 -0.267812 -1.787633 -1.099701 17 1 0 -1.442738 -0.740121 -1.901166 18 1 0 -2.004638 -2.019829 -0.810307 19 8 0 -2.476008 0.341704 0.309201 20 8 0 -2.792644 1.031574 -0.748492 21 8 0 1.704653 -0.533586 -0.616281 22 8 0 3.022238 -0.965375 -0.240184 23 1 0 2.849026 -1.901276 -0.100023 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1924060 0.7648313 0.6903533 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 601.1773118065 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 601.1615947332 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001271 -0.002146 -0.000596 Ang= -0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184278766 A.U. after 16 cycles NFock= 16 Conv=0.65D-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 0.000036924 -0.000142049 0.000160066 2 6 0.000595318 -0.001001895 0.000558098 3 1 -0.000417975 -0.000218454 0.000306016 4 1 0.000113157 -0.000061862 0.000159684 5 6 -0.003755702 0.001484303 0.001651048 6 6 0.000495423 0.000930410 0.000798363 7 1 -0.000205795 0.000147802 -0.000326280 8 1 0.000288143 0.000182614 0.000157897 9 6 -0.001671891 -0.000572707 -0.002986914 10 1 0.000247850 0.000277585 0.000145881 11 6 0.000696770 0.000092673 0.000433752 12 1 0.000107246 0.000047505 -0.000108326 13 1 0.000017887 0.000027747 0.000012637 14 1 0.000135518 0.000395203 0.000024759 15 6 0.000007674 -0.000961807 -0.000684651 16 1 -0.000519861 0.000015757 -0.000099197 17 1 0.000082953 -0.000261463 -0.000080141 18 1 -0.000061281 -0.000109402 -0.000205403 19 8 0.001458133 0.001209300 -0.005325807 20 8 -0.000651736 -0.001436864 0.003775626 21 8 0.006289983 0.001806415 0.003744487 22 8 -0.005520342 -0.001985682 -0.002734200 23 1 0.002231604 0.000134871 0.000622604 ------------------------------------------------------------------- Cartesian Forces: Max 0.006289983 RMS 0.001663317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005363817 RMS 0.001079019 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= -2.04D-03 DEPred=-2.10D-03 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 5.0454D-01 4.4401D-01 Trust test= 9.70D-01 RLast= 1.48D-01 DXMaxT set to 4.44D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00276 0.00296 0.00393 0.00414 Eigenvalues --- 0.00415 0.00477 0.01176 0.03095 0.03515 Eigenvalues --- 0.04301 0.04749 0.04962 0.05591 0.05653 Eigenvalues --- 0.05702 0.05705 0.05758 0.05784 0.06242 Eigenvalues --- 0.07140 0.07329 0.08933 0.12654 0.15670 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16176 0.16317 Eigenvalues --- 0.16522 0.16882 0.19541 0.22239 0.24088 Eigenvalues --- 0.25067 0.28410 0.29101 0.29629 0.29741 Eigenvalues --- 0.30406 0.32698 0.33879 0.34013 0.34093 Eigenvalues --- 0.34137 0.34159 0.34192 0.34231 0.34278 Eigenvalues --- 0.34362 0.34421 0.34458 0.35244 0.37355 Eigenvalues --- 0.40356 0.52456 0.59105 RFO step: Lambda=-6.34728210D-04 EMin= 2.28625781D-03 Quartic linear search produced a step of -0.02679. Iteration 1 RMS(Cart)= 0.05020927 RMS(Int)= 0.00079030 Iteration 2 RMS(Cart)= 0.00109980 RMS(Int)= 0.00000665 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05957 0.00003 0.00029 -0.00178 -0.00149 2.05808 R2 2.05812 -0.00022 0.00027 -0.00235 -0.00208 2.05604 R3 2.05804 -0.00003 0.00030 -0.00197 -0.00167 2.05637 R4 2.86188 0.00174 0.00062 0.00173 0.00235 2.86423 R5 2.88732 0.00319 0.00075 0.00617 0.00692 2.89424 R6 2.86149 0.00169 0.00062 0.00153 0.00216 2.86364 R7 2.81575 -0.00095 0.00086 -0.00836 -0.00750 2.80824 R8 2.06282 -0.00004 0.00028 -0.00190 -0.00162 2.06121 R9 2.06038 -0.00010 0.00025 -0.00188 -0.00163 2.05875 R10 2.87505 0.00219 0.00071 0.00279 0.00350 2.87856 R11 2.06680 0.00005 0.00024 -0.00137 -0.00113 2.06567 R12 2.86614 0.00098 0.00058 -0.00047 0.00011 2.86625 R13 2.69664 -0.00022 0.00061 -0.00440 -0.00379 2.69285 R14 2.06013 -0.00007 0.00032 -0.00221 -0.00190 2.05824 R15 2.05995 0.00000 0.00030 -0.00191 -0.00161 2.05833 R16 2.05486 0.00004 0.00030 -0.00179 -0.00149 2.05337 R17 2.05489 -0.00045 0.00027 -0.00299 -0.00272 2.05217 R18 2.05616 -0.00008 0.00028 -0.00201 -0.00173 2.05443 R19 2.05943 0.00009 0.00030 -0.00168 -0.00138 2.05805 R20 2.46020 -0.00368 0.00092 -0.01157 -0.01065 2.44955 R21 2.71485 -0.00301 0.00128 -0.01606 -0.01479 2.70006 R22 1.81803 -0.00045 0.00060 -0.00465 -0.00404 1.81399 A1 1.89793 -0.00027 -0.00008 -0.00015 -0.00023 1.89769 A2 1.89745 -0.00020 -0.00017 -0.00040 -0.00058 1.89687 A3 1.94112 0.00020 0.00012 0.00079 0.00091 1.94203 A4 1.88975 -0.00041 -0.00012 -0.00242 -0.00254 1.88721 A5 1.91610 0.00055 0.00017 0.00239 0.00256 1.91866 A6 1.92056 0.00010 0.00007 -0.00032 -0.00026 1.92030 A7 1.97618 0.00023 0.00019 0.00118 0.00137 1.97756 A8 1.96297 -0.00056 0.00004 -0.00479 -0.00475 1.95823 A9 1.78481 0.00014 -0.00022 0.00177 0.00154 1.78635 A10 1.99187 0.00034 0.00011 0.00150 0.00162 1.99349 A11 1.85221 0.00001 -0.00008 0.00272 0.00263 1.85484 A12 1.87674 -0.00018 -0.00011 -0.00203 -0.00215 1.87460 A13 1.87732 -0.00085 -0.00007 -0.00344 -0.00351 1.87381 A14 1.90633 -0.00065 -0.00006 0.00004 -0.00004 1.90629 A15 2.03735 0.00283 0.00046 0.01122 0.01167 2.04903 A16 1.86845 0.00026 -0.00016 -0.00399 -0.00416 1.86429 A17 1.85515 -0.00073 -0.00010 -0.00245 -0.00255 1.85260 A18 1.91143 -0.00103 -0.00011 -0.00269 -0.00283 1.90860 A19 1.92737 -0.00023 0.00006 -0.00335 -0.00330 1.92407 A20 1.94119 -0.00033 0.00012 -0.00052 -0.00042 1.94077 A21 1.84857 0.00149 0.00005 0.01289 0.01293 1.86150 A22 1.91650 0.00001 -0.00007 -0.00633 -0.00641 1.91009 A23 1.88470 -0.00023 -0.00010 -0.00152 -0.00163 1.88307 A24 1.94387 -0.00066 -0.00007 -0.00063 -0.00074 1.94313 A25 1.92009 0.00009 0.00010 -0.00033 -0.00023 1.91986 A26 1.92622 -0.00008 0.00013 -0.00148 -0.00135 1.92487 A27 1.92602 0.00058 0.00002 0.00376 0.00378 1.92980 A28 1.89799 -0.00009 -0.00007 -0.00086 -0.00093 1.89706 A29 1.89325 -0.00030 -0.00008 -0.00100 -0.00108 1.89217 A30 1.89964 -0.00021 -0.00011 -0.00014 -0.00025 1.89939 A31 1.91205 0.00027 0.00012 0.00087 0.00099 1.91304 A32 1.92256 0.00029 0.00012 0.00103 0.00115 1.92371 A33 1.92368 0.00019 0.00009 0.00049 0.00058 1.92426 A34 1.89497 -0.00026 -0.00010 -0.00081 -0.00090 1.89407 A35 1.90798 -0.00025 -0.00011 -0.00095 -0.00106 1.90693 A36 1.90227 -0.00025 -0.00014 -0.00067 -0.00081 1.90145 A37 1.96406 0.00441 0.00043 0.01435 0.01478 1.97884 A38 1.86354 0.00536 0.00022 0.01939 0.01961 1.88315 A39 1.73696 0.00413 0.00009 0.02439 0.02449 1.76145 D1 0.84939 0.00001 -0.00010 -0.00909 -0.00918 0.84021 D2 3.13945 0.00019 0.00028 -0.01031 -0.01002 3.12943 D3 -1.13570 -0.00018 0.00004 -0.01376 -0.01372 -1.14942 D4 -1.25191 -0.00013 -0.00020 -0.01099 -0.01118 -1.26309 D5 1.03815 0.00004 0.00019 -0.01221 -0.01202 1.02613 D6 3.04619 -0.00033 -0.00005 -0.01566 -0.01572 3.03047 D7 2.95305 -0.00003 -0.00020 -0.00929 -0.00948 2.94357 D8 -1.04007 0.00014 0.00018 -0.01051 -0.01032 -1.05040 D9 0.96797 -0.00023 -0.00005 -0.01397 -0.01402 0.95395 D10 -1.23734 -0.00058 0.00046 -0.05971 -0.05925 -1.29660 D11 3.02372 -0.00010 0.00072 -0.05316 -0.05243 2.97129 D12 0.84425 -0.00033 0.00057 -0.05824 -0.05768 0.78657 D13 2.77020 -0.00032 0.00010 -0.05533 -0.05522 2.71497 D14 0.74808 0.00017 0.00037 -0.04878 -0.04841 0.69968 D15 -1.43140 -0.00007 0.00022 -0.05386 -0.05365 -1.48505 D16 0.70670 -0.00029 0.00023 -0.05548 -0.05524 0.65146 D17 -1.31542 0.00019 0.00050 -0.04893 -0.04843 -1.36384 D18 2.78829 -0.00004 0.00035 -0.05401 -0.05367 2.73462 D19 -1.18243 -0.00005 -0.00033 0.01060 0.01028 -1.17215 D20 3.01739 -0.00008 -0.00036 0.01042 0.01006 3.02746 D21 0.91767 -0.00007 -0.00032 0.01029 0.00996 0.92764 D22 1.09972 0.00007 0.00010 0.00917 0.00926 1.10898 D23 -0.98365 0.00005 0.00006 0.00899 0.00905 -0.97460 D24 -3.08336 0.00005 0.00010 0.00885 0.00895 -3.07441 D25 -3.13402 0.00016 -0.00002 0.01207 0.01205 -3.12197 D26 1.06580 0.00014 -0.00005 0.01189 0.01184 1.07763 D27 -1.03392 0.00015 -0.00001 0.01176 0.01174 -1.02218 D28 3.13507 0.00029 0.00028 -0.00958 -0.00930 3.12577 D29 1.06026 -0.00004 0.00020 -0.01281 -0.01261 1.04765 D30 -1.07801 -0.00035 0.00017 -0.01500 -0.01483 -1.09284 D31 -0.93464 -0.00019 0.00013 -0.00648 -0.00635 -0.94099 D32 -3.06706 0.00019 0.00008 0.00425 0.00434 -3.06272 D33 1.10163 0.00025 0.00007 -0.00275 -0.00269 1.09894 D34 1.15883 -0.00004 0.00025 -0.00570 -0.00545 1.15338 D35 -0.97359 0.00034 0.00020 0.00504 0.00524 -0.96835 D36 -3.08809 0.00040 0.00019 -0.00197 -0.00179 -3.08988 D37 -3.11154 -0.00062 -0.00005 -0.01298 -0.01303 -3.12456 D38 1.03923 -0.00024 -0.00009 -0.00225 -0.00233 1.03689 D39 -1.07526 -0.00018 -0.00011 -0.00926 -0.00937 -1.08464 D40 1.11698 -0.00065 0.00014 -0.01434 -0.01420 1.10279 D41 -0.97746 -0.00054 0.00007 -0.01212 -0.01204 -0.98950 D42 -3.07777 -0.00060 0.00011 -0.01342 -0.01330 -3.09106 D43 -1.02172 -0.00013 0.00002 -0.00538 -0.00536 -1.02708 D44 -3.11616 -0.00003 -0.00005 -0.00315 -0.00320 -3.11936 D45 1.06671 -0.00009 -0.00001 -0.00445 -0.00446 1.06226 D46 -3.10852 0.00057 0.00023 0.00106 0.00129 -3.10722 D47 1.08023 0.00068 0.00017 0.00329 0.00345 1.08368 D48 -1.02008 0.00062 0.00021 0.00199 0.00219 -1.01789 D49 -3.03156 -0.00004 -0.00035 0.00718 0.00684 -3.02472 D50 -0.96671 0.00035 -0.00029 0.00925 0.00896 -0.95775 D51 1.13886 -0.00020 -0.00049 0.00007 -0.00043 1.13844 D52 2.12737 -0.00025 0.00212 -0.06275 -0.06063 2.06674 Item Value Threshold Converged? Maximum Force 0.005364 0.000450 NO RMS Force 0.001079 0.000300 NO Maximum Displacement 0.256734 0.001800 NO RMS Displacement 0.050215 0.001200 NO Predicted change in Energy=-3.265694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.900366 -0.363258 2.323620 2 6 0 -0.996602 -1.058506 1.490860 3 1 0 -0.111636 -1.690654 1.459449 4 1 0 -1.861446 -1.695181 1.666471 5 6 0 -1.152660 -0.322322 0.175193 6 6 0 -0.123203 0.794749 -0.019919 7 1 0 -0.414534 1.622605 0.627771 8 1 0 -0.180889 1.160740 -1.044425 9 6 0 1.327130 0.479119 0.322502 10 1 0 1.399584 0.093911 1.342913 11 6 0 2.203584 1.709224 0.183865 12 1 0 1.890748 2.471694 0.895954 13 1 0 2.124249 2.117978 -0.822631 14 1 0 3.243076 1.461506 0.380803 15 6 0 -1.271455 -1.270554 -1.000862 16 1 0 -0.331679 -1.796235 -1.141552 17 1 0 -1.496657 -0.716704 -1.908851 18 1 0 -2.064984 -1.994830 -0.822483 19 8 0 -2.468530 0.348197 0.340300 20 8 0 -2.810142 1.069313 -0.681238 21 8 0 1.740886 -0.555053 -0.566260 22 8 0 3.044732 -0.981642 -0.166874 23 1 0 2.876475 -1.901262 0.050922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089091 0.000000 3 H 1.769425 1.088009 0.000000 4 H 1.769050 1.088186 1.762019 0.000000 5 C 2.163577 1.515684 2.146014 2.147331 0.000000 6 C 2.727112 2.545551 2.892386 3.473493 1.531567 7 H 2.656237 2.876123 3.429450 3.765655 2.128943 8 H 3.766158 3.466714 3.795343 4.281298 2.152041 9 C 3.110596 3.021437 2.840883 4.086667 2.610242 10 H 2.541763 2.663017 2.341376 3.733612 2.837388 11 C 4.302120 4.428290 4.306568 5.505684 3.923216 12 H 4.226760 4.599240 4.653194 5.659991 4.193847 13 H 5.020331 5.018167 4.971192 6.051576 4.205811 14 H 4.926704 5.055448 4.727969 6.137895 4.748349 15 C 3.465988 2.515788 2.752235 2.764609 1.515375 16 H 3.792656 2.813531 2.612426 3.199279 2.140151 17 H 4.288858 3.453248 3.769922 3.724704 2.148747 18 H 3.730459 2.714719 3.019156 2.515176 2.150576 19 O 2.626569 2.338626 3.311247 2.510513 1.486058 20 O 3.837796 3.540416 4.413830 3.748892 2.327524 21 O 3.919745 3.461076 2.970678 4.388824 2.996085 22 O 4.706247 4.368795 3.620813 5.285913 4.262606 23 H 4.668526 4.217154 3.310153 5.010026 4.329252 6 7 8 9 10 6 C 0.000000 7 H 1.090744 0.000000 8 H 1.089444 1.750471 0.000000 9 C 1.523266 2.105740 2.146442 0.000000 10 H 2.160409 2.477773 3.055388 1.093103 0.000000 11 C 2.508332 2.656896 2.737743 1.516756 2.144538 12 H 2.776142 2.471274 3.126555 2.148689 2.468778 13 H 2.728795 2.965548 2.505824 2.152344 3.051486 14 H 3.454994 3.669477 3.720923 2.153912 2.488862 15 C 2.558556 3.428867 2.665037 3.400778 3.806507 16 H 2.831028 3.850433 2.962409 3.173694 3.569662 17 H 2.781894 3.616326 2.450159 3.792454 4.429366 18 H 3.492330 4.232382 3.681942 4.351764 4.588574 19 O 2.414482 2.434267 2.794815 3.797958 4.004023 20 O 2.780713 2.785422 2.655793 4.298004 4.771833 21 O 2.365435 3.288425 2.620268 1.424993 2.045136 22 O 3.634966 4.402282 3.970456 2.307265 2.478464 23 H 4.033803 4.856041 4.463531 2.853146 2.798421 11 12 13 14 15 11 C 0.000000 12 H 1.089173 0.000000 13 H 1.089223 1.770077 0.000000 14 H 1.086598 1.764838 1.769459 0.000000 15 C 4.728482 5.253747 4.800491 5.454736 0.000000 16 H 4.524658 5.225498 4.631884 5.070436 1.085962 17 H 4.894525 5.432065 4.725067 5.696683 1.087156 18 H 5.740507 6.208919 5.870678 6.447454 1.089074 19 O 4.868830 4.880706 5.057484 5.819239 2.419102 20 O 5.127897 5.152918 5.046573 6.158181 2.818633 21 O 2.429758 3.364777 2.712524 2.687008 3.126503 22 O 2.841004 3.792995 3.299235 2.511625 4.405506 23 H 3.675059 4.561631 4.181295 3.398738 4.325433 16 17 18 19 20 16 H 0.000000 17 H 1.763890 0.000000 18 H 1.773581 1.771101 0.000000 19 O 3.370549 2.671560 2.646637 0.000000 20 O 3.816547 2.534193 3.156610 1.296244 0.000000 21 O 2.483349 3.508614 4.077162 4.399647 4.833595 22 O 3.607452 4.871231 5.250292 5.694010 6.224993 23 H 3.424220 4.936414 5.018925 5.806280 6.457398 21 22 23 21 O 0.000000 22 O 1.428811 0.000000 23 H 1.866214 0.959920 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 -0.883597 -0.402661 2.307544 2 6 0 -0.981522 -1.085314 1.464623 3 1 0 -0.092984 -1.711415 1.417060 4 1 0 -1.841221 -1.729999 1.636227 5 6 0 -1.151373 -0.329520 0.161847 6 6 0 -0.130119 0.796815 -0.022836 7 1 0 -0.421861 1.612574 0.639844 8 1 0 -0.197291 1.178500 -1.041017 9 6 0 1.324494 0.484804 0.304408 10 1 0 1.406522 0.084059 1.318089 11 6 0 2.192467 1.722323 0.179044 12 1 0 1.880075 2.471561 0.905234 13 1 0 2.103515 2.146349 -0.820304 14 1 0 3.234814 1.477964 0.364773 15 6 0 -1.272759 -1.259865 -1.028146 16 1 0 -0.330834 -1.777457 -1.183678 17 1 0 -1.507752 -0.693214 -1.925695 18 1 0 -2.060595 -1.991742 -0.855654 19 8 0 -2.470080 0.330183 0.346708 20 8 0 -2.823298 1.065144 -0.660922 21 8 0 1.738197 -0.532697 -0.603417 22 8 0 3.047407 -0.957452 -0.219940 23 1 0 2.886279 -1.881403 -0.015492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1983376 0.7599888 0.6813217 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 600.1779975888 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 = 600.1622845426 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008918 -0.002730 -0.001230 Ang= -1.08 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) = -537.184505940 A.U. after 16 cycles NFock= 16 Conv=0.41D-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 -0.000070273 0.000200873 0.000550087 2 6 0.000113045 -0.000099540 0.000198583 3 1 0.000495025 -0.000185652 -0.000094651 4 1 -0.000507293 -0.000276047 0.000165395 5 6 -0.001069238 0.000745543 0.000779596 6 6 0.000811726 -0.000354539 -0.000385840 7 1 0.000024508 0.000355409 0.000186855 8 1 0.000069725 0.000353083 -0.000521357 9 6 0.000086079 -0.000506842 0.000197896 10 1 -0.000118399 -0.000208889 0.000863164 11 6 -0.000036255 0.000350386 0.000005114 12 1 -0.000058848 0.000549971 0.000332779 13 1 0.000082625 0.000348348 -0.000577985 14 1 0.000525662 -0.000184393 0.000069229 15 6 0.000378926 0.000352423 -0.000267478 16 1 0.001095020 -0.000462407 -0.000157311 17 1 -0.000237459 0.000254972 -0.000596711 18 1 -0.000276571 -0.000442115 0.000015544 19 8 0.000122772 -0.000928598 0.001013626 20 8 -0.000116433 0.000534577 -0.000971537 21 8 0.000146033 -0.001048522 -0.000483502 22 8 -0.000919650 0.002302872 -0.000963389 23 1 -0.000540727 -0.001650912 0.000641892 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302872 RMS 0.000599799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002117559 RMS 0.000564535 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= -2.27D-04 DEPred=-3.27D-04 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 7.4673D-01 5.6814D-01 Trust test= 6.96D-01 RLast= 1.89D-01 DXMaxT set to 5.68D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00275 0.00309 0.00393 0.00412 Eigenvalues --- 0.00423 0.00442 0.01174 0.03062 0.03413 Eigenvalues --- 0.04407 0.04744 0.04978 0.05577 0.05642 Eigenvalues --- 0.05692 0.05706 0.05748 0.05774 0.06218 Eigenvalues --- 0.07068 0.07398 0.09045 0.12717 0.14560 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.16065 0.16499 Eigenvalues --- 0.16612 0.17699 0.19875 0.21820 0.24876 Eigenvalues --- 0.25790 0.28095 0.29373 0.29626 0.29742 Eigenvalues --- 0.30330 0.32789 0.33918 0.34013 0.34093 Eigenvalues --- 0.34139 0.34158 0.34185 0.34231 0.34273 Eigenvalues --- 0.34356 0.34419 0.34450 0.36332 0.37913 Eigenvalues --- 0.40309 0.53838 0.59864 RFO step: Lambda=-2.24135804D-04 EMin= 2.65003359D-03 Quartic linear search produced a step of -0.21946. Iteration 1 RMS(Cart)= 0.03546715 RMS(Int)= 0.00111071 Iteration 2 RMS(Cart)= 0.00131600 RMS(Int)= 0.00000755 Iteration 3 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000706 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05808 0.00054 0.00033 0.00005 0.00037 2.05846 R2 2.05604 0.00051 0.00046 -0.00035 0.00010 2.05614 R3 2.05637 0.00059 0.00037 0.00004 0.00041 2.05678 R4 2.86423 0.00089 -0.00052 0.00308 0.00256 2.86679 R5 2.89424 0.00035 -0.00152 0.00431 0.00279 2.89703 R6 2.86364 0.00089 -0.00047 0.00295 0.00248 2.86612 R7 2.80824 -0.00018 0.00165 -0.00575 -0.00410 2.80414 R8 2.06121 0.00037 0.00035 -0.00040 -0.00004 2.06117 R9 2.05875 0.00060 0.00036 0.00014 0.00050 2.05925 R10 2.87856 -0.00076 -0.00077 -0.00068 -0.00145 2.87711 R11 2.06567 0.00087 0.00025 0.00107 0.00132 2.06699 R12 2.86625 0.00117 -0.00002 0.00254 0.00251 2.86876 R13 2.69285 0.00041 0.00083 -0.00206 -0.00123 2.69161 R14 2.05824 0.00062 0.00042 -0.00005 0.00037 2.05861 R15 2.05833 0.00066 0.00035 0.00023 0.00058 2.05892 R16 2.05337 0.00056 0.00033 0.00006 0.00039 2.05376 R17 2.05217 0.00119 0.00060 0.00077 0.00137 2.05354 R18 2.05443 0.00068 0.00038 0.00021 0.00059 2.05502 R19 2.05805 0.00050 0.00030 0.00000 0.00030 2.05836 R20 2.44955 0.00109 0.00234 -0.00589 -0.00355 2.44600 R21 2.70006 -0.00162 0.00324 -0.01346 -0.01021 2.68985 R22 1.81399 0.00182 0.00089 -0.00034 0.00055 1.81454 A1 1.89769 -0.00002 0.00005 -0.00008 -0.00003 1.89766 A2 1.89687 -0.00018 0.00013 -0.00120 -0.00108 1.89580 A3 1.94203 0.00028 -0.00020 0.00174 0.00155 1.94358 A4 1.88721 0.00011 0.00056 -0.00076 -0.00020 1.88701 A5 1.91866 -0.00021 -0.00056 0.00043 -0.00014 1.91853 A6 1.92030 0.00001 0.00006 -0.00021 -0.00015 1.92015 A7 1.97756 0.00043 -0.00030 0.00109 0.00075 1.97831 A8 1.95823 0.00043 0.00104 -0.00323 -0.00221 1.95601 A9 1.78635 -0.00037 -0.00034 0.00295 0.00260 1.78895 A10 1.99349 -0.00125 -0.00036 -0.00748 -0.00785 1.98564 A11 1.85484 0.00058 -0.00058 0.00707 0.00650 1.86134 A12 1.87460 0.00030 0.00047 0.00172 0.00221 1.87681 A13 1.87381 0.00082 0.00077 0.00474 0.00551 1.87933 A14 1.90629 0.00064 0.00001 -0.00102 -0.00104 1.90525 A15 2.04903 -0.00212 -0.00256 -0.00162 -0.00420 2.04483 A16 1.86429 -0.00035 0.00091 -0.00135 -0.00042 1.86386 A17 1.85260 0.00072 0.00056 0.00416 0.00473 1.85733 A18 1.90860 0.00041 0.00062 -0.00454 -0.00393 1.90467 A19 1.92407 0.00007 0.00072 -0.00181 -0.00108 1.92299 A20 1.94077 0.00073 0.00009 0.00171 0.00181 1.94258 A21 1.86150 -0.00159 -0.00284 -0.00162 -0.00446 1.85704 A22 1.91009 -0.00029 0.00141 -0.00125 0.00015 1.91025 A23 1.88307 0.00027 0.00036 0.00036 0.00071 1.88378 A24 1.94313 0.00077 0.00016 0.00256 0.00273 1.94586 A25 1.91986 0.00026 0.00005 0.00119 0.00124 1.92110 A26 1.92487 0.00021 0.00030 0.00008 0.00037 1.92524 A27 1.92980 -0.00017 -0.00083 0.00119 0.00036 1.93016 A28 1.89706 -0.00018 0.00020 -0.00093 -0.00073 1.89633 A29 1.89217 -0.00005 0.00024 -0.00081 -0.00057 1.89160 A30 1.89939 -0.00008 0.00005 -0.00079 -0.00073 1.89865 A31 1.91304 -0.00017 -0.00022 -0.00052 -0.00073 1.91231 A32 1.92371 0.00013 -0.00025 0.00123 0.00097 1.92469 A33 1.92426 0.00018 -0.00013 0.00122 0.00109 1.92535 A34 1.89407 -0.00001 0.00020 -0.00066 -0.00046 1.89360 A35 1.90693 -0.00002 0.00023 -0.00070 -0.00047 1.90646 A36 1.90145 -0.00012 0.00018 -0.00061 -0.00043 1.90103 A37 1.97884 -0.00052 -0.00324 0.00671 0.00347 1.98231 A38 1.88315 -0.00049 -0.00430 0.00989 0.00558 1.88874 A39 1.76145 -0.00031 -0.00537 0.01294 0.00756 1.76901 D1 0.84021 0.00059 0.00202 0.00631 0.00833 0.84853 D2 3.12943 -0.00040 0.00220 -0.00635 -0.00416 3.12527 D3 -1.14942 -0.00007 0.00301 -0.00412 -0.00111 -1.15053 D4 -1.26309 0.00058 0.00245 0.00499 0.00745 -1.25564 D5 1.02613 -0.00041 0.00264 -0.00767 -0.00504 1.02109 D6 3.03047 -0.00008 0.00345 -0.00544 -0.00199 3.02848 D7 2.94357 0.00056 0.00208 0.00579 0.00788 2.95145 D8 -1.05040 -0.00043 0.00227 -0.00687 -0.00461 -1.05500 D9 0.95395 -0.00010 0.00308 -0.00464 -0.00156 0.95239 D10 -1.29660 0.00015 0.01300 0.01492 0.02792 -1.26867 D11 2.97129 -0.00021 0.01151 0.01449 0.02600 2.99729 D12 0.78657 0.00034 0.01266 0.02293 0.03558 0.82215 D13 2.71497 0.00030 0.01212 0.02561 0.03772 2.75270 D14 0.69968 -0.00006 0.01062 0.02518 0.03580 0.73547 D15 -1.48505 0.00049 0.01177 0.03362 0.04539 -1.43966 D16 0.65146 0.00026 0.01212 0.02305 0.03519 0.68664 D17 -1.36384 -0.00010 0.01063 0.02263 0.03326 -1.33058 D18 2.73462 0.00045 0.01178 0.03106 0.04285 2.77747 D19 -1.17215 -0.00004 -0.00226 -0.00152 -0.00378 -1.17593 D20 3.02746 -0.00001 -0.00221 -0.00113 -0.00335 3.02410 D21 0.92764 -0.00006 -0.00219 -0.00195 -0.00415 0.92349 D22 1.10898 -0.00018 -0.00203 -0.00992 -0.01195 1.09704 D23 -0.97460 -0.00014 -0.00199 -0.00954 -0.01152 -0.98611 D24 -3.07441 -0.00020 -0.00196 -0.01035 -0.01231 -3.08672 D25 -3.12197 0.00001 -0.00264 -0.00437 -0.00702 -3.12899 D26 1.07763 0.00005 -0.00260 -0.00399 -0.00659 1.07105 D27 -1.02218 -0.00001 -0.00258 -0.00481 -0.00738 -1.02957 D28 3.12577 0.00006 0.00204 -0.00029 0.00176 3.12752 D29 1.04765 -0.00050 0.00277 -0.00577 -0.00300 1.04465 D30 -1.09284 0.00049 0.00325 -0.00182 0.00143 -1.09141 D31 -0.94099 -0.00014 0.00139 -0.03990 -0.03850 -0.97949 D32 -3.06272 -0.00031 -0.00095 -0.03823 -0.03918 -3.10190 D33 1.09894 -0.00067 0.00059 -0.04133 -0.04073 1.05820 D34 1.15338 0.00014 0.00120 -0.03162 -0.03043 1.12296 D35 -0.96835 -0.00004 -0.00115 -0.02995 -0.03110 -0.99945 D36 -3.08988 -0.00039 0.00039 -0.03305 -0.03265 -3.12253 D37 -3.12456 0.00030 0.00286 -0.03321 -0.03036 3.12827 D38 1.03689 0.00012 0.00051 -0.03154 -0.03103 1.00586 D39 -1.08464 -0.00023 0.00206 -0.03464 -0.03259 -1.11722 D40 1.10279 0.00049 0.00312 -0.00445 -0.00134 1.10145 D41 -0.98950 0.00041 0.00264 -0.00410 -0.00146 -0.99096 D42 -3.09106 0.00048 0.00292 -0.00394 -0.00102 -3.09208 D43 -1.02708 0.00011 0.00118 -0.00245 -0.00127 -1.02836 D44 -3.11936 0.00004 0.00070 -0.00210 -0.00140 -3.12076 D45 1.06226 0.00011 0.00098 -0.00194 -0.00096 1.06130 D46 -3.10722 -0.00052 -0.00028 -0.00368 -0.00396 -3.11119 D47 1.08368 -0.00060 -0.00076 -0.00333 -0.00408 1.07959 D48 -1.01789 -0.00053 -0.00048 -0.00317 -0.00365 -1.02153 D49 -3.02472 0.00032 -0.00150 0.00587 0.00436 -3.02036 D50 -0.95775 -0.00029 -0.00197 0.00308 0.00111 -0.95664 D51 1.13844 0.00000 0.00009 0.00330 0.00340 1.14184 D52 2.06674 -0.00050 0.01331 -0.11471 -0.10140 1.96534 Item Value Threshold Converged? Maximum Force 0.002118 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.113457 0.001800 NO RMS Displacement 0.035234 0.001200 NO Predicted change in Energy=-1.343792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.934372 -0.377169 2.337766 2 6 0 -1.007169 -1.064746 1.496049 3 1 0 -0.112896 -1.684104 1.472539 4 1 0 -1.865550 -1.715474 1.652095 5 6 0 -1.153450 -0.317980 0.183664 6 6 0 -0.129825 0.809801 0.008961 7 1 0 -0.414183 1.621947 0.679211 8 1 0 -0.198010 1.200713 -1.005928 9 6 0 1.324091 0.483263 0.321223 10 1 0 1.414187 0.101615 1.342315 11 6 0 2.210939 1.704503 0.157961 12 1 0 1.921382 2.474909 0.871651 13 1 0 2.115765 2.109035 -0.849201 14 1 0 3.251946 1.447301 0.334869 15 6 0 -1.233430 -1.260060 -1.002263 16 1 0 -0.279478 -1.764182 -1.131583 17 1 0 -1.456045 -0.704734 -1.910361 18 1 0 -2.013376 -2.003473 -0.842722 19 8 0 -2.480006 0.330798 0.329457 20 8 0 -2.817640 1.053658 -0.689789 21 8 0 1.702780 -0.559730 -0.571809 22 8 0 3.003585 -1.007717 -0.206696 23 1 0 2.816436 -1.895339 0.108115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089289 0.000000 3 H 1.769611 1.088064 0.000000 4 H 1.768700 1.088401 1.762108 0.000000 5 C 2.166023 1.517040 2.147149 2.148574 0.000000 6 C 2.734872 2.548546 2.891697 3.477017 1.533042 7 H 2.649126 2.870048 3.413227 3.767141 2.134338 8 H 3.769912 3.470869 3.804237 4.283682 2.152771 9 C 3.147609 3.035015 2.843930 4.096276 2.607512 10 H 2.595359 2.692024 2.353239 3.762240 2.848032 11 C 4.356363 4.451454 4.314045 5.526884 3.925584 12 H 4.294086 4.636318 4.668699 5.701690 4.210480 13 H 5.063725 5.032474 4.974466 6.060877 4.200592 14 H 4.986536 5.079249 4.735203 6.158490 4.748324 15 C 3.467669 2.516129 2.749556 2.766333 1.516686 16 H 3.793294 2.814817 2.610674 3.204195 2.141309 17 H 4.292555 3.454667 3.769248 3.725639 2.150833 18 H 3.731571 2.713579 3.012350 2.515732 2.152633 19 O 2.631255 2.340454 3.312050 2.512799 1.483886 20 O 3.841881 3.541655 4.414368 3.749531 2.326766 21 O 3.931098 3.445998 2.956393 4.360560 2.964327 22 O 4.730686 4.357607 3.604134 5.259706 4.231909 23 H 4.620038 4.151651 3.238404 4.933277 4.272442 6 7 8 9 10 6 C 0.000000 7 H 1.090722 0.000000 8 H 1.089708 1.750390 0.000000 9 C 1.522500 2.108638 2.143095 0.000000 10 H 2.159476 2.468614 3.053104 1.093802 0.000000 11 C 2.510353 2.677645 2.722403 1.518085 2.146337 12 H 2.779257 2.493881 3.104948 2.150903 2.472105 13 H 2.732605 2.995653 2.490616 2.154014 3.053636 14 H 3.456732 3.686404 3.709547 2.155500 2.490617 15 C 2.554377 3.435766 2.669740 3.366259 3.789602 16 H 2.819331 3.842264 2.968674 3.119790 3.531271 17 H 2.781451 3.633841 2.455886 3.757719 4.412293 18 H 3.491080 4.244687 3.686326 4.321725 4.577550 19 O 2.419816 2.461101 2.783435 3.807159 4.030278 20 O 2.787842 2.823777 2.642732 4.301328 4.790009 21 O 2.360372 3.287294 2.626904 1.424341 2.045613 22 O 3.628793 4.402397 3.970660 2.307037 2.481177 23 H 4.001009 4.809819 4.462457 2.816071 2.734479 11 12 13 14 15 11 C 0.000000 12 H 1.089368 0.000000 13 H 1.089531 1.770022 0.000000 14 H 1.086804 1.764799 1.769413 0.000000 15 C 4.690248 5.235875 4.753035 5.407062 0.000000 16 H 4.460591 5.179443 4.562756 4.993502 1.086686 17 H 4.850685 5.408949 4.669174 5.642471 1.087467 18 H 5.709229 6.203008 5.827742 6.404543 1.089235 19 O 4.890955 4.925789 5.066801 5.839681 2.420384 20 O 5.140903 5.188099 5.047546 6.168042 2.821462 21 O 2.432599 3.367551 2.714740 2.692610 3.049112 22 O 2.849104 3.802983 3.303813 2.526279 4.318437 23 H 3.650750 4.525835 4.176411 3.378509 4.247109 16 17 18 19 20 16 H 0.000000 17 H 1.764435 0.000000 18 H 1.774007 1.771213 0.000000 19 O 3.371335 2.671630 2.653407 0.000000 20 O 3.818071 2.536864 3.164851 1.294367 0.000000 21 O 2.386085 3.433791 3.995949 4.370471 4.801160 22 O 3.493731 4.783573 5.154217 5.669995 6.194296 23 H 3.337475 4.872974 4.923705 5.749520 6.409060 21 22 23 21 O 0.000000 22 O 1.423408 0.000000 23 H 1.867184 0.960211 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 -0.922938 -0.424340 2.319464 2 6 0 -0.993219 -1.094709 1.463769 3 1 0 -0.095400 -1.708201 1.425930 4 1 0 -1.847523 -1.753550 1.607677 5 6 0 -1.146158 -0.321729 0.167419 6 6 0 -0.129423 0.815409 0.014495 7 1 0 -0.417317 1.611787 0.701935 8 1 0 -0.201671 1.226899 -0.991943 9 6 0 1.326918 0.490974 0.317517 10 1 0 1.421035 0.088744 1.330313 11 6 0 2.206357 1.720510 0.178197 12 1 0 1.913582 2.474227 0.908209 13 1 0 2.107053 2.145299 -0.820187 14 1 0 3.249152 1.465788 0.348014 15 6 0 -1.222749 -1.239438 -1.037686 16 1 0 -0.266111 -1.735174 -1.179016 17 1 0 -1.450194 -0.666693 -1.933686 18 1 0 -1.998074 -1.990556 -0.892337 19 8 0 -2.476207 0.316107 0.328836 20 8 0 -2.819839 1.057981 -0.674620 21 8 0 1.710092 -0.531021 -0.597606 22 8 0 3.014123 -0.978869 -0.244016 23 1 0 2.832698 -1.873916 0.052599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1917180 0.7657489 0.6863526 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 601.0380303346 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 601.0222558264 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002739 0.001427 0.000506 Ang= -0.36 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) = -537.184571384 A.U. after 16 cycles NFock= 16 Conv=0.41D-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 -0.000003864 0.000272591 0.000365032 2 6 -0.000085281 0.000508536 -0.000037241 3 1 0.000445741 -0.000154217 -0.000139677 4 1 -0.000379789 -0.000233487 0.000059026 5 6 0.000551942 -0.000120049 -0.000354967 6 6 -0.000436412 -0.000202777 -0.000529204 7 1 -0.000073454 0.000310973 0.000400654 8 1 -0.000352952 0.000110475 -0.000453359 9 6 0.000086269 0.000202375 0.000842965 10 1 -0.000078063 -0.000198076 0.000687426 11 6 -0.000239080 -0.000091606 -0.000027312 12 1 -0.000159650 0.000364811 0.000300599 13 1 0.000000982 0.000154941 -0.000402809 14 1 0.000389492 -0.000286771 0.000076617 15 6 0.000077548 -0.000281058 -0.000250006 16 1 0.000055976 -0.000064441 -0.000097052 17 1 -0.000181680 0.000270220 -0.000366975 18 1 -0.000442545 -0.000228999 0.000073492 19 8 0.000468373 -0.001449429 0.003110220 20 8 -0.000231782 0.001481733 -0.002499237 21 8 -0.000231460 -0.000577868 -0.000928252 22 8 0.001475403 0.001826785 -0.000483868 23 1 -0.000655717 -0.001614664 0.000653928 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110220 RMS 0.000723403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002855315 RMS 0.000455426 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= -6.54D-05 DEPred=-1.34D-04 R= 4.87D-01 Trust test= 4.87D-01 RLast= 1.84D-01 DXMaxT set to 5.68D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00237 0.00275 0.00354 0.00389 0.00402 Eigenvalues --- 0.00416 0.00447 0.01199 0.03218 0.03882 Eigenvalues --- 0.04443 0.04742 0.04980 0.05569 0.05637 Eigenvalues --- 0.05694 0.05700 0.05749 0.05775 0.06230 Eigenvalues --- 0.07220 0.07500 0.09048 0.12750 0.15179 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16029 0.16215 0.16539 Eigenvalues --- 0.16724 0.18019 0.20084 0.22946 0.24886 Eigenvalues --- 0.26204 0.27958 0.29158 0.29636 0.29871 Eigenvalues --- 0.30356 0.33233 0.34000 0.34043 0.34095 Eigenvalues --- 0.34138 0.34158 0.34181 0.34240 0.34278 Eigenvalues --- 0.34362 0.34422 0.34590 0.35360 0.37953 Eigenvalues --- 0.40146 0.53642 0.63048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.02335712D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67725 0.32275 Iteration 1 RMS(Cart)= 0.02159220 RMS(Int)= 0.00021425 Iteration 2 RMS(Cart)= 0.00027212 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05846 0.00045 -0.00012 0.00118 0.00106 2.05952 R2 2.05614 0.00046 -0.00003 0.00108 0.00105 2.05719 R3 2.05678 0.00045 -0.00013 0.00120 0.00107 2.05785 R4 2.86679 0.00002 -0.00083 0.00146 0.00063 2.86742 R5 2.89703 -0.00020 -0.00090 0.00086 -0.00004 2.89699 R6 2.86612 0.00071 -0.00080 0.00276 0.00196 2.86808 R7 2.80414 -0.00014 0.00132 -0.00145 -0.00013 2.80401 R8 2.06117 0.00050 0.00001 0.00105 0.00107 2.06223 R9 2.05925 0.00048 -0.00016 0.00129 0.00113 2.06038 R10 2.87711 0.00076 0.00047 0.00081 0.00128 2.87839 R11 2.06699 0.00070 -0.00043 0.00205 0.00163 2.06861 R12 2.86876 0.00011 -0.00081 0.00176 0.00095 2.86971 R13 2.69161 0.00090 0.00040 0.00120 0.00160 2.69321 R14 2.05861 0.00050 -0.00012 0.00130 0.00118 2.05978 R15 2.05892 0.00043 -0.00019 0.00126 0.00108 2.05999 R16 2.05376 0.00045 -0.00013 0.00119 0.00107 2.05483 R17 2.05354 0.00009 -0.00044 0.00117 0.00072 2.05426 R18 2.05502 0.00048 -0.00019 0.00135 0.00116 2.05618 R19 2.05836 0.00048 -0.00010 0.00120 0.00110 2.05945 R20 2.44600 0.00286 0.00115 0.00197 0.00312 2.44911 R21 2.68985 0.00072 0.00330 -0.00252 0.00077 2.69062 R22 1.81454 0.00184 -0.00018 0.00283 0.00265 1.81719 A1 1.89766 0.00007 0.00001 0.00010 0.00011 1.89777 A2 1.89580 -0.00002 0.00035 -0.00057 -0.00023 1.89557 A3 1.94358 0.00006 -0.00050 0.00099 0.00049 1.94406 A4 1.88701 0.00013 0.00007 0.00053 0.00060 1.88761 A5 1.91853 -0.00024 0.00004 -0.00109 -0.00105 1.91748 A6 1.92015 0.00000 0.00005 0.00004 0.00009 1.92024 A7 1.97831 -0.00041 -0.00024 -0.00054 -0.00077 1.97754 A8 1.95601 0.00019 0.00071 0.00144 0.00216 1.95817 A9 1.78895 0.00010 -0.00084 0.00014 -0.00070 1.78825 A10 1.98564 0.00047 0.00253 -0.00147 0.00106 1.98670 A11 1.86134 -0.00028 -0.00210 0.00018 -0.00192 1.85942 A12 1.87681 -0.00014 -0.00071 0.00043 -0.00029 1.87651 A13 1.87933 -0.00017 -0.00178 0.00008 -0.00171 1.87762 A14 1.90525 -0.00027 0.00033 0.00056 0.00090 1.90615 A15 2.04483 0.00040 0.00136 -0.00162 -0.00027 2.04456 A16 1.86386 0.00008 0.00014 -0.00009 0.00005 1.86391 A17 1.85733 -0.00040 -0.00153 -0.00116 -0.00269 1.85464 A18 1.90467 0.00033 0.00127 0.00225 0.00352 1.90819 A19 1.92299 -0.00009 0.00035 -0.00067 -0.00032 1.92267 A20 1.94258 -0.00026 -0.00059 0.00005 -0.00053 1.94205 A21 1.85704 0.00061 0.00144 -0.00086 0.00058 1.85762 A22 1.91025 0.00014 -0.00005 0.00001 -0.00004 1.91021 A23 1.88378 0.00003 -0.00023 0.00150 0.00127 1.88505 A24 1.94586 -0.00041 -0.00088 -0.00002 -0.00090 1.94496 A25 1.92110 0.00005 -0.00040 0.00098 0.00058 1.92168 A26 1.92524 0.00007 -0.00012 0.00060 0.00048 1.92572 A27 1.93016 -0.00028 -0.00012 -0.00120 -0.00131 1.92885 A28 1.89633 -0.00002 0.00024 -0.00017 0.00007 1.89640 A29 1.89160 0.00012 0.00019 0.00015 0.00033 1.89193 A30 1.89865 0.00007 0.00024 -0.00037 -0.00014 1.89852 A31 1.91231 0.00019 0.00024 0.00056 0.00080 1.91311 A32 1.92469 -0.00009 -0.00031 -0.00003 -0.00034 1.92434 A33 1.92535 -0.00012 -0.00035 0.00003 -0.00032 1.92502 A34 1.89360 -0.00001 0.00015 -0.00005 0.00010 1.89371 A35 1.90646 0.00003 0.00015 0.00023 0.00038 1.90684 A36 1.90103 0.00000 0.00014 -0.00075 -0.00061 1.90041 A37 1.98231 -0.00142 -0.00112 -0.00232 -0.00344 1.97887 A38 1.88874 -0.00059 -0.00180 0.00023 -0.00157 1.88716 A39 1.76901 -0.00053 -0.00244 0.00031 -0.00213 1.76688 D1 0.84853 -0.00031 -0.00269 0.00351 0.00082 0.84935 D2 3.12527 0.00016 0.00134 0.00225 0.00360 3.12886 D3 -1.15053 0.00014 0.00036 0.00345 0.00381 -1.14672 D4 -1.25564 -0.00028 -0.00240 0.00347 0.00106 -1.25458 D5 1.02109 0.00019 0.00163 0.00222 0.00384 1.02494 D6 3.02848 0.00017 0.00064 0.00342 0.00406 3.03254 D7 2.95145 -0.00029 -0.00254 0.00346 0.00091 2.95236 D8 -1.05500 0.00018 0.00149 0.00221 0.00370 -1.05131 D9 0.95239 0.00016 0.00050 0.00341 0.00391 0.95630 D10 -1.26867 0.00013 -0.00901 -0.01283 -0.02184 -1.29051 D11 2.99729 0.00026 -0.00839 -0.01305 -0.02145 2.97584 D12 0.82215 -0.00026 -0.01148 -0.01535 -0.02683 0.79532 D13 2.75270 -0.00020 -0.01218 -0.01302 -0.02520 2.72750 D14 0.73547 -0.00007 -0.01155 -0.01325 -0.02480 0.71067 D15 -1.43966 -0.00058 -0.01465 -0.01555 -0.03019 -1.46985 D16 0.68664 -0.00011 -0.01136 -0.01282 -0.02418 0.66246 D17 -1.33058 0.00002 -0.01074 -0.01305 -0.02379 -1.35437 D18 2.77747 -0.00050 -0.01383 -0.01534 -0.02917 2.74830 D19 -1.17593 0.00003 0.00122 -0.00379 -0.00256 -1.17850 D20 3.02410 -0.00002 0.00108 -0.00406 -0.00298 3.02113 D21 0.92349 0.00011 0.00134 -0.00313 -0.00179 0.92171 D22 1.09704 0.00005 0.00386 -0.00456 -0.00070 1.09633 D23 -0.98611 0.00000 0.00372 -0.00483 -0.00112 -0.98723 D24 -3.08672 0.00013 0.00397 -0.00390 0.00007 -3.08665 D25 -3.12899 -0.00011 0.00227 -0.00492 -0.00266 -3.13165 D26 1.07105 -0.00016 0.00213 -0.00520 -0.00307 1.06798 D27 -1.02957 -0.00003 0.00238 -0.00426 -0.00188 -1.03144 D28 3.12752 -0.00027 -0.00057 -0.00506 -0.00563 3.12189 D29 1.04465 0.00026 0.00097 -0.00459 -0.00363 1.04102 D30 -1.09141 -0.00006 -0.00046 -0.00318 -0.00364 -1.09506 D31 -0.97949 0.00011 0.01243 -0.00301 0.00941 -0.97008 D32 -3.10190 0.00017 0.01265 -0.00260 0.01004 -3.09186 D33 1.05820 0.00044 0.01315 -0.00206 0.01108 1.06928 D34 1.12296 -0.00016 0.00982 -0.00485 0.00498 1.12793 D35 -0.99945 -0.00010 0.01004 -0.00444 0.00560 -0.99385 D36 -3.12253 0.00017 0.01054 -0.00390 0.00664 -3.11589 D37 3.12827 -0.00011 0.00980 -0.00446 0.00534 3.13361 D38 1.00586 -0.00005 0.01002 -0.00405 0.00597 1.01183 D39 -1.11722 0.00022 0.01052 -0.00351 0.00701 -1.11022 D40 1.10145 -0.00016 0.00043 -0.00184 -0.00141 1.10004 D41 -0.99096 -0.00022 0.00047 -0.00264 -0.00217 -0.99313 D42 -3.09208 -0.00016 0.00033 -0.00179 -0.00146 -3.09355 D43 -1.02836 0.00003 0.00041 -0.00104 -0.00063 -1.02899 D44 -3.12076 -0.00002 0.00045 -0.00184 -0.00139 -3.12215 D45 1.06130 0.00003 0.00031 -0.00099 -0.00068 1.06061 D46 -3.11119 0.00016 0.00128 -0.00290 -0.00162 -3.11281 D47 1.07959 0.00011 0.00132 -0.00370 -0.00238 1.07721 D48 -1.02153 0.00016 0.00118 -0.00285 -0.00167 -1.02321 D49 -3.02036 -0.00031 -0.00141 -0.00744 -0.00885 -3.02921 D50 -0.95664 -0.00008 -0.00036 -0.00791 -0.00827 -0.96491 D51 1.14184 -0.00014 -0.00110 -0.00694 -0.00804 1.13379 D52 1.96534 -0.00021 0.03273 -0.07643 -0.04370 1.92164 Item Value Threshold Converged? Maximum Force 0.002855 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.114050 0.001800 NO RMS Displacement 0.021622 0.001200 NO Predicted change in Energy=-5.147509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.906608 -0.387091 2.330505 2 6 0 -0.992056 -1.071949 1.487033 3 1 0 -0.098916 -1.693206 1.449213 4 1 0 -1.850346 -1.721454 1.652365 5 6 0 -1.153393 -0.320805 0.178531 6 6 0 -0.128096 0.803934 -0.005534 7 1 0 -0.415427 1.623289 0.655529 8 1 0 -0.192193 1.184571 -1.025226 9 6 0 1.324019 0.480963 0.321762 10 1 0 1.405135 0.104877 1.346586 11 6 0 2.210217 1.703529 0.160232 12 1 0 1.912106 2.478315 0.866571 13 1 0 2.125303 2.102055 -0.850851 14 1 0 3.250065 1.448136 0.349599 15 6 0 -1.256391 -1.257406 -1.011282 16 1 0 -0.306618 -1.765082 -1.159322 17 1 0 -1.492193 -0.696227 -1.913168 18 1 0 -2.037503 -1.998415 -0.842557 19 8 0 -2.473898 0.334777 0.346459 20 8 0 -2.816764 1.067580 -0.666013 21 8 0 1.713763 -0.565566 -0.563696 22 8 0 3.017120 -0.999875 -0.189677 23 1 0 2.828356 -1.872116 0.168468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089852 0.000000 3 H 1.770587 1.088619 0.000000 4 H 1.769474 1.088969 1.763399 0.000000 5 C 2.167092 1.517374 2.147100 2.149360 0.000000 6 C 2.735269 2.548160 2.890129 3.477407 1.533021 7 H 2.662411 2.878925 3.424800 3.773590 2.133454 8 H 3.773783 3.470318 3.796465 4.285318 2.153856 9 C 3.124782 3.022184 2.832473 4.086287 2.607857 10 H 2.560134 2.674167 2.346445 3.745283 2.844578 11 C 4.335364 4.440522 4.304808 5.517712 3.925830 12 H 4.277711 4.628554 4.667470 5.693117 4.207822 13 H 5.050679 5.025727 4.964015 6.057318 4.204727 14 H 4.956812 5.063613 4.721531 6.144729 4.748564 15 C 3.470928 2.519096 2.753853 2.768238 1.517724 16 H 3.799702 2.820186 2.617777 3.207894 2.143085 17 H 4.295024 3.457263 3.773697 3.727250 2.151960 18 H 3.734114 2.716300 3.017197 2.517215 2.153752 19 O 2.629435 2.340009 3.311997 2.514417 1.483820 20 O 3.839776 3.541574 4.413934 3.753338 2.325440 21 O 3.908273 3.432692 2.934140 4.353146 2.971766 22 O 4.703453 4.346269 3.588363 5.254144 4.241450 23 H 4.563953 4.120004 3.200193 4.910693 4.273288 6 7 8 9 10 6 C 0.000000 7 H 1.091286 0.000000 8 H 1.090305 1.751355 0.000000 9 C 1.523177 2.107600 2.146704 0.000000 10 H 2.160487 2.469328 3.056581 1.094662 0.000000 11 C 2.510868 2.673156 2.728773 1.518587 2.147389 12 H 2.779666 2.488578 3.111390 2.152227 2.473993 13 H 2.734499 2.992274 2.498594 2.155230 3.055501 14 H 3.457324 3.682404 3.716013 2.155424 2.490400 15 C 2.556111 3.432766 2.663825 3.384885 3.807765 16 H 2.821868 3.845332 2.954916 3.145998 3.564606 17 H 2.783938 3.624608 2.452721 3.783085 4.434216 18 H 3.492793 4.241714 3.683740 4.336218 4.589982 19 O 2.418015 2.448080 2.794611 3.800810 4.012481 20 O 2.781129 2.796731 2.651621 4.297196 4.775121 21 O 2.362100 3.288015 2.628433 1.425187 2.047907 22 O 3.630430 4.402016 3.971101 2.306739 2.485775 23 H 3.991507 4.793455 4.460040 2.797054 2.705923 11 12 13 14 15 11 C 0.000000 12 H 1.089991 0.000000 13 H 1.090101 1.771034 0.000000 14 H 1.087368 1.765974 1.770248 0.000000 15 C 4.707117 5.246077 4.769441 5.429558 0.000000 16 H 4.484076 5.199366 4.578662 5.025098 1.087069 17 H 4.875003 5.421616 4.695229 5.675158 1.088081 18 H 5.723033 6.209803 5.843191 6.423265 1.089816 19 O 4.883554 4.909411 5.070451 5.831238 2.420915 20 O 5.133970 5.167321 5.052557 6.163011 2.821264 21 O 2.432967 3.369008 2.714410 2.692457 3.082336 22 O 2.842872 3.799280 3.294610 2.517507 4.359388 23 H 3.628691 4.500346 4.162611 3.351823 4.295910 16 17 18 19 20 16 H 0.000000 17 H 1.765311 0.000000 18 H 1.775034 1.771797 0.000000 19 O 3.372519 2.670698 2.654804 0.000000 20 O 3.816825 2.533949 3.168398 1.296015 0.000000 21 O 2.423954 3.480848 4.025273 4.378985 4.816981 22 O 3.545841 4.836996 5.193511 5.676269 6.207694 23 H 3.406251 4.937921 4.971389 5.745952 6.419155 21 22 23 21 O 0.000000 22 O 1.423817 0.000000 23 H 1.866937 0.961615 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 -0.892605 -0.439131 2.309410 2 6 0 -0.976488 -1.105563 1.451150 3 1 0 -0.079280 -1.719648 1.396306 4 1 0 -1.829718 -1.764499 1.604954 5 6 0 -1.147755 -0.326529 0.160338 6 6 0 -0.130831 0.809082 -0.002162 7 1 0 -0.421304 1.611476 0.678055 8 1 0 -0.201273 1.211935 -1.012861 9 6 0 1.324646 0.488907 0.312710 10 1 0 1.412094 0.090606 1.328581 11 6 0 2.201891 1.720855 0.175415 12 1 0 1.901109 2.477607 0.899940 13 1 0 2.110543 2.141256 -0.826203 14 1 0 3.244146 1.468475 0.355359 15 6 0 -1.248747 -1.237025 -1.049737 16 1 0 -0.296088 -1.734709 -1.212434 17 1 0 -1.491685 -0.657493 -1.938020 18 1 0 -2.024164 -1.986984 -0.894859 19 8 0 -2.472070 0.316021 0.347531 20 8 0 -2.823646 1.068860 -0.647096 21 8 0 1.718251 -0.534884 -0.597283 22 8 0 3.025906 -0.968437 -0.237662 23 1 0 2.844410 -1.849735 0.101565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1966147 0.7644175 0.6844967 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 600.7630101775 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 = 600.7472303649 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001688 -0.001387 -0.000302 Ang= -0.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184624883 A.U. after 15 cycles NFock= 15 Conv=0.53D-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 -0.000048375 0.000080212 0.000008388 2 6 -0.000112311 0.000057116 -0.000080718 3 1 0.000066773 -0.000043039 -0.000069686 4 1 -0.000064701 -0.000030432 0.000003236 5 6 0.000212677 -0.000043427 -0.000073627 6 6 0.000022761 0.000002953 -0.000177009 7 1 -0.000016048 0.000055512 0.000077319 8 1 0.000002489 -0.000017897 0.000004651 9 6 -0.000078469 0.000660814 0.000139843 10 1 -0.000094799 -0.000030030 0.000127096 11 6 -0.000055829 -0.000026419 0.000044699 12 1 -0.000068381 0.000036766 0.000039497 13 1 -0.000026073 -0.000010878 -0.000047771 14 1 0.000019583 -0.000079875 -0.000006616 15 6 0.000137759 0.000011209 0.000059006 16 1 0.000005237 -0.000037737 0.000013136 17 1 -0.000075983 0.000139869 0.000026351 18 1 -0.000047629 -0.000058820 0.000021062 19 8 0.000133592 -0.000854156 0.001416058 20 8 -0.000238884 0.000764281 -0.001228870 21 8 -0.000131442 -0.000180343 -0.000267828 22 8 0.000393482 0.000150815 -0.000232549 23 1 0.000064571 -0.000546492 0.000204334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416058 RMS 0.000302440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001455019 RMS 0.000193204 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= -5.35D-05 DEPred=-5.15D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 9.37D-02 DXNew= 9.5549D-01 2.8113D-01 Trust test= 1.04D+00 RLast= 9.37D-02 DXMaxT set to 5.68D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00249 0.00278 0.00387 0.00389 0.00413 Eigenvalues --- 0.00431 0.00454 0.01176 0.03235 0.03834 Eigenvalues --- 0.04414 0.04747 0.04977 0.05570 0.05639 Eigenvalues --- 0.05685 0.05695 0.05753 0.05770 0.06238 Eigenvalues --- 0.07247 0.07579 0.09046 0.12733 0.15201 Eigenvalues --- 0.15983 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16146 0.16224 0.16543 Eigenvalues --- 0.16815 0.18176 0.20115 0.23042 0.24750 Eigenvalues --- 0.25928 0.28303 0.29625 0.29743 0.30344 Eigenvalues --- 0.31119 0.33110 0.33880 0.34015 0.34091 Eigenvalues --- 0.34139 0.34158 0.34186 0.34241 0.34285 Eigenvalues --- 0.34366 0.34416 0.34707 0.35798 0.38501 Eigenvalues --- 0.40771 0.51939 0.59077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.88785700D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01056 -0.05184 0.04128 Iteration 1 RMS(Cart)= 0.00273011 RMS(Int)= 0.00000637 Iteration 2 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 0.00005 0.00000 0.00027 0.00027 2.05979 R2 2.05719 0.00008 0.00001 0.00035 0.00036 2.05755 R3 2.05785 0.00007 -0.00001 0.00033 0.00032 2.05817 R4 2.86742 -0.00017 -0.00010 -0.00040 -0.00050 2.86693 R5 2.89699 0.00005 -0.00012 0.00019 0.00007 2.89706 R6 2.86808 -0.00013 -0.00008 -0.00018 -0.00026 2.86783 R7 2.80401 0.00007 0.00017 0.00015 0.00032 2.80433 R8 2.06223 0.00009 0.00001 0.00037 0.00038 2.06261 R9 2.06038 -0.00001 -0.00001 0.00011 0.00010 2.06047 R10 2.87839 0.00002 0.00007 0.00003 0.00011 2.87850 R11 2.06861 0.00012 -0.00004 0.00055 0.00051 2.06913 R12 2.86971 -0.00014 -0.00009 -0.00026 -0.00035 2.86936 R13 2.69321 0.00069 0.00007 0.00180 0.00187 2.69508 R14 2.05978 0.00007 0.00000 0.00034 0.00034 2.06012 R15 2.05999 0.00004 -0.00001 0.00026 0.00024 2.06024 R16 2.05483 0.00004 0.00000 0.00022 0.00022 2.05505 R17 2.05426 0.00002 -0.00005 0.00024 0.00019 2.05445 R18 2.05618 0.00007 -0.00001 0.00033 0.00032 2.05650 R19 2.05945 0.00008 0.00000 0.00034 0.00034 2.05979 R20 2.44911 0.00146 0.00018 0.00249 0.00267 2.45179 R21 2.69062 0.00053 0.00043 0.00120 0.00163 2.69225 R22 1.81719 0.00056 0.00001 0.00131 0.00132 1.81851 A1 1.89777 0.00008 0.00000 0.00062 0.00063 1.89840 A2 1.89557 0.00002 0.00004 -0.00004 0.00001 1.89558 A3 1.94406 -0.00007 -0.00006 -0.00032 -0.00038 1.94369 A4 1.88761 0.00003 0.00001 0.00028 0.00030 1.88790 A5 1.91748 -0.00007 -0.00001 -0.00048 -0.00048 1.91700 A6 1.92024 0.00000 0.00001 -0.00005 -0.00004 1.92020 A7 1.97754 0.00008 -0.00004 0.00071 0.00067 1.97821 A8 1.95817 0.00003 0.00011 0.00027 0.00038 1.95856 A9 1.78825 -0.00008 -0.00011 -0.00063 -0.00075 1.78750 A10 1.98670 -0.00008 0.00034 -0.00066 -0.00033 1.98638 A11 1.85942 0.00005 -0.00029 0.00051 0.00022 1.85964 A12 1.87651 0.00000 -0.00009 -0.00024 -0.00033 1.87618 A13 1.87762 0.00001 -0.00025 0.00021 -0.00004 1.87758 A14 1.90615 0.00000 0.00005 0.00003 0.00008 1.90624 A15 2.04456 -0.00003 0.00017 -0.00062 -0.00045 2.04411 A16 1.86391 0.00001 0.00002 0.00030 0.00032 1.86423 A17 1.85464 0.00000 -0.00022 -0.00002 -0.00024 1.85440 A18 1.90819 0.00001 0.00020 0.00018 0.00038 1.90857 A19 1.92267 -0.00004 0.00004 -0.00076 -0.00072 1.92195 A20 1.94205 -0.00003 -0.00008 -0.00016 -0.00024 1.94181 A21 1.85762 -0.00003 0.00019 -0.00063 -0.00044 1.85718 A22 1.91021 0.00003 -0.00001 0.00042 0.00041 1.91062 A23 1.88505 0.00001 -0.00002 0.00052 0.00050 1.88555 A24 1.94496 0.00005 -0.00012 0.00059 0.00047 1.94543 A25 1.92168 -0.00003 -0.00005 -0.00005 -0.00009 1.92158 A26 1.92572 -0.00003 -0.00001 -0.00018 -0.00019 1.92553 A27 1.92885 -0.00008 -0.00003 -0.00060 -0.00062 1.92823 A28 1.89640 0.00003 0.00003 0.00013 0.00016 1.89656 A29 1.89193 0.00007 0.00003 0.00057 0.00060 1.89253 A30 1.89852 0.00005 0.00003 0.00015 0.00018 1.89869 A31 1.91311 0.00005 0.00004 0.00045 0.00049 1.91359 A32 1.92434 -0.00020 -0.00004 -0.00124 -0.00129 1.92305 A33 1.92502 0.00002 -0.00005 0.00004 -0.00001 1.92502 A34 1.89371 0.00009 0.00002 0.00071 0.00073 1.89443 A35 1.90684 -0.00002 0.00002 0.00005 0.00007 1.90692 A36 1.90041 0.00006 0.00001 0.00002 0.00003 1.90044 A37 1.97887 -0.00044 -0.00018 -0.00201 -0.00219 1.97668 A38 1.88716 0.00066 -0.00025 0.00237 0.00212 1.88929 A39 1.76688 0.00032 -0.00033 0.00172 0.00139 1.76827 D1 0.84935 0.00004 -0.00034 0.00164 0.00131 0.85066 D2 3.12886 0.00002 0.00021 0.00160 0.00181 3.13068 D3 -1.14672 -0.00001 0.00009 0.00109 0.00118 -1.14554 D4 -1.25458 0.00002 -0.00030 0.00138 0.00109 -1.25349 D5 1.02494 0.00000 0.00025 0.00134 0.00159 1.02653 D6 3.03254 -0.00003 0.00012 0.00084 0.00096 3.03350 D7 2.95236 0.00002 -0.00032 0.00136 0.00104 2.95340 D8 -1.05131 0.00000 0.00023 0.00132 0.00155 -1.04976 D9 0.95630 -0.00003 0.00011 0.00081 0.00092 0.95721 D10 -1.29051 0.00003 -0.00138 -0.00015 -0.00153 -1.29204 D11 2.97584 0.00001 -0.00130 -0.00063 -0.00193 2.97391 D12 0.79532 0.00001 -0.00175 -0.00042 -0.00217 0.79315 D13 2.72750 -0.00001 -0.00182 -0.00059 -0.00241 2.72509 D14 0.71067 -0.00002 -0.00174 -0.00107 -0.00281 0.70786 D15 -1.46985 -0.00002 -0.00219 -0.00086 -0.00305 -1.47290 D16 0.66246 0.00000 -0.00171 -0.00025 -0.00196 0.66050 D17 -1.35437 -0.00001 -0.00162 -0.00074 -0.00236 -1.35673 D18 2.74830 -0.00001 -0.00208 -0.00052 -0.00260 2.74570 D19 -1.17850 -0.00005 0.00013 -0.00314 -0.00301 -1.18151 D20 3.02113 -0.00008 0.00011 -0.00352 -0.00341 3.01772 D21 0.92171 -0.00004 0.00015 -0.00276 -0.00261 0.91910 D22 1.09633 0.00001 0.00049 -0.00247 -0.00199 1.09434 D23 -0.98723 -0.00001 0.00046 -0.00285 -0.00239 -0.98962 D24 -3.08665 0.00003 0.00051 -0.00210 -0.00159 -3.08824 D25 -3.13165 0.00002 0.00026 -0.00239 -0.00213 -3.13378 D26 1.06798 0.00000 0.00024 -0.00277 -0.00253 1.06545 D27 -1.03144 0.00004 0.00028 -0.00201 -0.00173 -1.03317 D28 3.12189 0.00004 -0.00013 0.00533 0.00520 3.12709 D29 1.04102 -0.00003 0.00009 0.00461 0.00469 1.04572 D30 -1.09506 0.00004 -0.00010 0.00523 0.00514 -1.08992 D31 -0.97008 0.00000 0.00169 -0.00226 -0.00057 -0.97065 D32 -3.09186 0.00001 0.00172 -0.00216 -0.00044 -3.09230 D33 1.06928 -0.00002 0.00180 -0.00239 -0.00059 1.06869 D34 1.12793 -0.00001 0.00131 -0.00240 -0.00109 1.12684 D35 -0.99385 0.00000 0.00134 -0.00230 -0.00096 -0.99481 D36 -3.11589 -0.00003 0.00142 -0.00253 -0.00112 -3.11701 D37 3.13361 0.00001 0.00131 -0.00197 -0.00066 3.13295 D38 1.01183 0.00002 0.00134 -0.00187 -0.00053 1.01130 D39 -1.11022 -0.00001 0.00142 -0.00210 -0.00068 -1.11090 D40 1.10004 -0.00002 0.00004 -0.00069 -0.00065 1.09939 D41 -0.99313 -0.00001 0.00004 -0.00071 -0.00067 -0.99380 D42 -3.09355 0.00000 0.00003 -0.00039 -0.00037 -3.09391 D43 -1.02899 0.00003 0.00005 0.00008 0.00013 -1.02886 D44 -3.12215 0.00003 0.00004 0.00007 0.00011 -3.12204 D45 1.06061 0.00004 0.00003 0.00039 0.00042 1.06103 D46 -3.11281 -0.00003 0.00015 -0.00120 -0.00105 -3.11386 D47 1.07721 -0.00003 0.00014 -0.00122 -0.00108 1.07614 D48 -1.02321 -0.00002 0.00013 -0.00090 -0.00077 -1.02397 D49 -3.02921 -0.00002 -0.00027 -0.00297 -0.00324 -3.03245 D50 -0.96491 -0.00008 -0.00013 -0.00393 -0.00406 -0.96897 D51 1.13379 -0.00001 -0.00023 -0.00272 -0.00295 1.13085 D52 1.92164 0.00007 0.00372 0.00570 0.00942 1.93106 Item Value Threshold Converged? Maximum Force 0.001455 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.010635 0.001800 NO RMS Displacement 0.002730 0.001200 NO Predicted change in Energy=-6.556900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.907396 -0.386881 2.330646 2 6 0 -0.991816 -1.071850 1.486979 3 1 0 -0.097998 -1.692438 1.448755 4 1 0 -1.849912 -1.722045 1.651718 5 6 0 -1.153114 -0.320401 0.178952 6 6 0 -0.127928 0.804371 -0.005853 7 1 0 -0.415874 1.624551 0.654250 8 1 0 -0.191209 1.183627 -1.026165 9 6 0 1.323821 0.481679 0.323596 10 1 0 1.403033 0.107656 1.349614 11 6 0 2.210083 1.703766 0.160563 12 1 0 1.910737 2.480256 0.864783 13 1 0 2.126547 2.099797 -0.851752 14 1 0 3.249624 1.448147 0.351963 15 6 0 -1.257293 -1.256093 -1.011300 16 1 0 -0.307159 -1.762420 -1.162341 17 1 0 -1.496488 -0.693319 -1.911501 18 1 0 -2.037229 -1.998370 -0.841562 19 8 0 -2.473744 0.334969 0.348222 20 8 0 -2.818105 1.063604 -0.668552 21 8 0 1.713881 -0.567513 -0.560165 22 8 0 3.019236 -1.001180 -0.189104 23 1 0 2.833984 -1.877079 0.163782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089993 0.000000 3 H 1.771253 1.088807 0.000000 4 H 1.769730 1.089138 1.763880 0.000000 5 C 2.166699 1.517112 2.146661 2.149226 0.000000 6 C 2.736033 2.548540 2.889781 3.477866 1.533060 7 H 2.664161 2.880230 3.425594 3.775065 2.133605 8 H 3.774600 3.470452 3.795480 4.285474 2.153989 9 C 3.124256 3.021438 2.830960 4.085694 2.607578 10 H 2.558333 2.673089 2.345904 3.744426 2.843866 11 C 4.335751 4.440223 4.303589 5.517544 3.925390 12 H 4.279148 4.629190 4.667699 5.693952 4.207283 13 H 5.051340 5.025256 4.962054 6.056903 4.204270 14 H 4.956141 5.062456 4.719407 6.143676 4.747821 15 C 3.470816 2.519091 2.754311 2.767666 1.517588 16 H 3.801756 2.822151 2.620394 3.209462 2.143391 17 H 4.293804 3.456537 3.774299 3.725549 2.151039 18 H 3.733139 2.715406 3.016581 2.515529 2.153761 19 O 2.627645 2.339234 3.311452 2.513876 1.483989 20 O 3.840561 3.541442 4.413359 3.752451 2.325064 21 O 3.906470 3.430153 2.929867 4.350402 2.971030 22 O 4.705841 4.347734 3.588533 5.255177 4.243517 23 H 4.573173 4.127468 3.206520 4.916999 4.280237 6 7 8 9 10 6 C 0.000000 7 H 1.091487 0.000000 8 H 1.090356 1.751766 0.000000 9 C 1.523234 2.107612 2.147069 0.000000 10 H 2.160218 2.468384 3.056738 1.094934 0.000000 11 C 2.510558 2.673135 2.728566 1.518399 2.147729 12 H 2.778984 2.487905 3.110483 2.152130 2.474278 13 H 2.734288 2.992959 2.498356 2.155022 3.055833 14 H 3.456926 3.682169 3.715985 2.154898 2.490406 15 C 2.555758 3.432222 2.662515 3.385845 3.809339 16 H 2.820993 3.844917 2.951471 3.147075 3.568173 17 H 2.783438 3.622614 2.451632 3.785555 4.436627 18 H 3.492735 4.241674 3.683337 4.336461 4.590425 19 O 2.418380 2.447755 2.796270 3.800478 4.010468 20 O 2.782701 2.799140 2.653841 4.298668 4.775441 21 O 2.362538 3.288738 2.629261 1.426177 2.049326 22 O 3.632938 4.405188 3.972532 2.310013 2.491844 23 H 3.998984 4.802452 4.464940 2.805329 2.719006 11 12 13 14 15 11 C 0.000000 12 H 1.090170 0.000000 13 H 1.090230 1.771388 0.000000 14 H 1.087484 1.766593 1.770560 0.000000 15 C 4.707093 5.245608 4.768419 5.429890 0.000000 16 H 4.483417 5.198903 4.575599 5.025094 1.087168 17 H 4.876283 5.421117 4.695844 5.677564 1.088251 18 H 5.722737 6.209359 5.842269 6.422912 1.089994 19 O 4.883345 4.908438 5.071216 5.830620 2.420647 20 O 5.136138 5.169135 5.055377 6.164954 2.816842 21 O 2.434003 3.370181 2.714748 2.693208 3.083105 22 O 2.844947 3.802610 3.294245 2.518935 4.362303 23 H 3.634792 4.508897 4.165012 3.356382 4.301743 16 17 18 19 20 16 H 0.000000 17 H 1.765990 0.000000 18 H 1.775307 1.772097 0.000000 19 O 3.372674 2.668100 2.655297 0.000000 20 O 3.812490 2.525544 3.164709 1.297430 0.000000 21 O 2.423844 3.485456 4.024595 4.379023 4.817798 22 O 3.548462 4.842850 5.194991 5.678630 6.210294 23 H 3.411529 4.945814 4.975354 5.753186 6.425457 21 22 23 21 O 0.000000 22 O 1.424677 0.000000 23 H 1.869143 0.962313 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 -0.892465 -0.438397 2.309549 2 6 0 -0.975577 -1.105027 1.451189 3 1 0 -0.077637 -1.718314 1.395654 4 1 0 -1.828460 -1.764738 1.604793 5 6 0 -1.147430 -0.325851 0.160849 6 6 0 -0.130838 0.809928 -0.002915 7 1 0 -0.421769 1.613194 0.676399 8 1 0 -0.200919 1.211309 -1.014280 9 6 0 1.324450 0.490208 0.313564 10 1 0 1.410447 0.094046 1.330687 11 6 0 2.201535 1.721816 0.174278 12 1 0 1.899687 2.480343 0.896770 13 1 0 2.111116 2.139647 -0.828640 14 1 0 3.243599 1.469321 0.355855 15 6 0 -1.249975 -1.235573 -1.049508 16 1 0 -0.296976 -1.731727 -1.215510 17 1 0 -1.496747 -0.654631 -1.936018 18 1 0 -2.024041 -1.986902 -0.893262 19 8 0 -2.471874 0.316297 0.349848 20 8 0 -2.825435 1.064906 -0.649102 21 8 0 1.718167 -0.536319 -0.594848 22 8 0 3.028006 -0.968937 -0.238662 23 1 0 2.850280 -1.853742 0.095375 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1970282 0.7639741 0.6842319 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 600.6543304513 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 = 600.6385564128 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000229 -0.000091 -0.000117 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184630079 A.U. after 14 cycles NFock= 14 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 -0.000013312 -0.000019376 -0.000029323 2 6 0.000040917 -0.000051238 0.000034435 3 1 -0.000040634 0.000017113 0.000016516 4 1 0.000039337 0.000034642 -0.000016138 5 6 -0.000077832 -0.000077295 0.000019181 6 6 -0.000014199 -0.000032745 -0.000066847 7 1 0.000029118 -0.000031555 -0.000014601 8 1 0.000008238 -0.000025697 0.000044058 9 6 0.000132097 0.000166260 0.000127002 10 1 -0.000000667 -0.000019260 -0.000080300 11 6 0.000051345 -0.000069700 -0.000010181 12 1 -0.000001632 -0.000059970 -0.000032853 13 1 0.000005231 -0.000021515 0.000039260 14 1 -0.000025267 0.000021262 -0.000014244 15 6 0.000074472 -0.000038418 -0.000046091 16 1 -0.000047543 0.000017986 0.000028039 17 1 -0.000003324 -0.000018437 0.000068344 18 1 0.000036946 0.000014798 -0.000009520 19 8 0.000075803 -0.000079157 0.000070452 20 8 -0.000121378 0.000194102 -0.000111896 21 8 0.000001132 -0.000138348 -0.000018562 22 8 -0.000070742 0.000043911 0.000068214 23 1 -0.000078106 0.000172639 -0.000064947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194102 RMS 0.000064935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000335011 RMS 0.000062766 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= -5.20D-06 DEPred=-6.56D-06 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 9.5549D-01 5.7219D-02 Trust test= 7.92D-01 RLast= 1.91D-02 DXMaxT set to 5.68D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00238 0.00298 0.00382 0.00389 0.00414 Eigenvalues --- 0.00430 0.00453 0.01132 0.03231 0.03830 Eigenvalues --- 0.04521 0.04747 0.04986 0.05565 0.05648 Eigenvalues --- 0.05684 0.05702 0.05756 0.05768 0.06239 Eigenvalues --- 0.07226 0.07575 0.09046 0.12715 0.15662 Eigenvalues --- 0.15794 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16039 0.16065 0.16351 0.16540 Eigenvalues --- 0.16840 0.18148 0.20072 0.23502 0.25364 Eigenvalues --- 0.27077 0.28845 0.29568 0.29902 0.30392 Eigenvalues --- 0.31438 0.33723 0.33999 0.34089 0.34131 Eigenvalues --- 0.34145 0.34164 0.34239 0.34281 0.34360 Eigenvalues --- 0.34389 0.34650 0.35064 0.36768 0.37846 Eigenvalues --- 0.42526 0.50686 0.55849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.20252468D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82750 0.23219 -0.04618 -0.01351 Iteration 1 RMS(Cart)= 0.00264512 RMS(Int)= 0.00001161 Iteration 2 RMS(Cart)= 0.00001124 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 2.05979 -0.00004 0.00002 -0.00006 -0.00004 2.05975 R2 2.05755 -0.00004 0.00000 -0.00005 -0.00004 2.05750 R3 2.05817 -0.00005 0.00001 -0.00008 -0.00007 2.05810 R4 2.86693 0.00002 0.00016 -0.00016 0.00000 2.86692 R5 2.89706 0.00003 0.00002 0.00017 0.00019 2.89726 R6 2.86783 -0.00002 0.00019 -0.00025 -0.00005 2.86777 R7 2.80433 0.00009 -0.00012 0.00034 0.00023 2.80456 R8 2.06261 -0.00004 0.00000 -0.00003 -0.00003 2.06258 R9 2.06047 -0.00005 0.00006 -0.00016 -0.00010 2.06037 R10 2.87850 -0.00001 0.00004 0.00002 0.00006 2.87855 R11 2.06913 -0.00007 0.00003 -0.00009 -0.00006 2.06906 R12 2.86936 -0.00008 0.00015 -0.00042 -0.00027 2.86909 R13 2.69508 -0.00009 -0.00024 0.00039 0.00014 2.69523 R14 2.06012 -0.00006 0.00002 -0.00010 -0.00009 2.06003 R15 2.06024 -0.00004 0.00003 -0.00009 -0.00006 2.06017 R16 2.05505 -0.00003 0.00003 -0.00007 -0.00004 2.05501 R17 2.05445 -0.00005 0.00003 -0.00013 -0.00010 2.05435 R18 2.05650 -0.00007 0.00002 -0.00012 -0.00010 2.05640 R19 2.05979 -0.00004 0.00001 -0.00004 -0.00003 2.05976 R20 2.45179 0.00023 -0.00032 0.00104 0.00071 2.45250 R21 2.69225 -0.00020 -0.00037 0.00013 -0.00024 2.69201 R22 1.81851 -0.00017 -0.00006 0.00004 -0.00002 1.81848 A1 1.89840 0.00000 -0.00010 0.00025 0.00015 1.89855 A2 1.89558 0.00001 -0.00003 -0.00002 -0.00005 1.89553 A3 1.94369 -0.00001 0.00012 -0.00020 -0.00009 1.94360 A4 1.88790 -0.00001 -0.00002 0.00002 0.00000 1.88791 A5 1.91700 0.00003 0.00002 0.00010 0.00012 1.91712 A6 1.92020 -0.00002 0.00001 -0.00014 -0.00013 1.92007 A7 1.97821 0.00004 -0.00015 0.00033 0.00018 1.97839 A8 1.95856 -0.00003 0.00003 -0.00017 -0.00014 1.95842 A9 1.78750 -0.00001 0.00012 -0.00018 -0.00006 1.78744 A10 1.98638 -0.00003 0.00001 -0.00026 -0.00025 1.98613 A11 1.85964 -0.00003 -0.00006 -0.00004 -0.00011 1.85953 A12 1.87618 0.00006 0.00007 0.00035 0.00042 1.87661 A13 1.87758 0.00000 -0.00002 0.00005 0.00003 1.87761 A14 1.90624 -0.00002 0.00003 -0.00013 -0.00010 1.90614 A15 2.04411 0.00006 0.00001 0.00026 0.00027 2.04438 A16 1.86423 0.00001 -0.00006 0.00012 0.00006 1.86429 A17 1.85440 -0.00003 -0.00005 -0.00014 -0.00019 1.85421 A18 1.90857 -0.00002 0.00009 -0.00017 -0.00008 1.90849 A19 1.92195 -0.00001 0.00009 -0.00011 -0.00001 1.92194 A20 1.94181 0.00010 0.00003 0.00040 0.00043 1.94224 A21 1.85718 -0.00006 0.00005 -0.00035 -0.00030 1.85688 A22 1.91062 -0.00001 -0.00007 0.00028 0.00021 1.91083 A23 1.88555 0.00001 0.00000 -0.00020 -0.00020 1.88535 A24 1.94543 -0.00003 -0.00010 -0.00006 -0.00016 1.94527 A25 1.92158 -0.00004 0.00007 -0.00031 -0.00024 1.92134 A26 1.92553 0.00000 0.00007 -0.00013 -0.00006 1.92547 A27 1.92823 0.00003 0.00003 0.00007 0.00010 1.92833 A28 1.89656 0.00002 -0.00003 0.00009 0.00005 1.89661 A29 1.89253 0.00001 -0.00009 0.00023 0.00014 1.89267 A30 1.89869 -0.00001 -0.00005 0.00006 0.00001 1.89871 A31 1.91359 -0.00002 -0.00005 0.00007 0.00002 1.91362 A32 1.92305 -0.00003 0.00021 -0.00055 -0.00033 1.92272 A33 1.92502 0.00002 0.00000 0.00009 0.00009 1.92510 A34 1.89443 0.00003 -0.00013 0.00042 0.00029 1.89472 A35 1.90692 -0.00001 0.00000 -0.00008 -0.00007 1.90684 A36 1.90044 0.00000 -0.00005 0.00006 0.00001 1.90045 A37 1.97668 0.00024 0.00022 0.00029 0.00051 1.97718 A38 1.88929 -0.00034 -0.00038 -0.00011 -0.00049 1.88879 A39 1.76827 -0.00020 -0.00026 -0.00025 -0.00052 1.76775 D1 0.85066 0.00001 -0.00006 0.00078 0.00072 0.85138 D2 3.13068 -0.00002 -0.00015 0.00056 0.00040 3.13108 D3 -1.14554 0.00003 0.00001 0.00079 0.00080 -1.14474 D4 -1.25349 0.00000 -0.00002 0.00053 0.00051 -1.25298 D5 1.02653 -0.00003 -0.00011 0.00030 0.00019 1.02672 D6 3.03350 0.00002 0.00005 0.00054 0.00059 3.03409 D7 2.95340 0.00000 -0.00002 0.00053 0.00051 2.95392 D8 -1.04976 -0.00003 -0.00011 0.00030 0.00020 -1.04957 D9 0.95721 0.00002 0.00005 0.00054 0.00059 0.95781 D10 -1.29204 0.00000 -0.00066 0.00019 -0.00047 -1.29251 D11 2.97391 -0.00001 -0.00060 0.00009 -0.00051 2.97340 D12 0.79315 -0.00001 -0.00075 0.00022 -0.00052 0.79263 D13 2.72509 0.00003 -0.00058 0.00037 -0.00021 2.72488 D14 0.70786 0.00002 -0.00051 0.00026 -0.00025 0.70761 D15 -1.47290 0.00002 -0.00066 0.00040 -0.00026 -1.47316 D16 0.66050 -0.00001 -0.00063 0.00011 -0.00052 0.65999 D17 -1.35673 -0.00001 -0.00056 0.00001 -0.00055 -1.35728 D18 2.74570 -0.00001 -0.00071 0.00015 -0.00057 2.74513 D19 -1.18151 0.00000 0.00031 -0.00104 -0.00072 -1.18223 D20 3.01772 0.00000 0.00037 -0.00126 -0.00089 3.01683 D21 0.91910 0.00000 0.00029 -0.00103 -0.00075 0.91835 D22 1.09434 0.00001 0.00014 -0.00096 -0.00082 1.09352 D23 -0.98962 0.00000 0.00019 -0.00118 -0.00099 -0.99061 D24 -3.08824 0.00000 0.00011 -0.00096 -0.00084 -3.08908 D25 -3.13378 -0.00001 0.00011 -0.00093 -0.00082 -3.13460 D26 1.06545 -0.00001 0.00016 -0.00115 -0.00099 1.06446 D27 -1.03317 -0.00001 0.00009 -0.00093 -0.00084 -1.03402 D28 3.12709 -0.00002 -0.00121 -0.00913 -0.01034 3.11676 D29 1.04572 -0.00006 -0.00107 -0.00940 -0.01047 1.03525 D30 -1.08992 -0.00004 -0.00108 -0.00926 -0.01034 -1.10026 D31 -0.97065 0.00002 0.00014 -0.00059 -0.00045 -0.97110 D32 -3.09230 -0.00003 0.00015 -0.00114 -0.00100 -3.09329 D33 1.06869 -0.00001 0.00021 -0.00108 -0.00087 1.06782 D34 1.12684 0.00003 0.00007 -0.00046 -0.00039 1.12646 D35 -0.99481 -0.00001 0.00008 -0.00101 -0.00093 -0.99574 D36 -3.11701 0.00000 0.00015 -0.00095 -0.00080 -3.11781 D37 3.13295 0.00002 0.00002 -0.00048 -0.00046 3.13249 D38 1.01130 -0.00002 0.00003 -0.00103 -0.00100 1.01030 D39 -1.11090 -0.00001 0.00010 -0.00097 -0.00087 -1.11177 D40 1.09939 0.00002 0.00001 -0.00002 -0.00001 1.09937 D41 -0.99380 0.00003 -0.00003 0.00015 0.00012 -0.99368 D42 -3.09391 0.00002 -0.00004 0.00011 0.00007 -3.09384 D43 -1.02886 -0.00002 -0.00008 -0.00034 -0.00042 -1.02928 D44 -3.12204 -0.00001 -0.00012 -0.00017 -0.00029 -3.12234 D45 1.06103 -0.00002 -0.00013 -0.00021 -0.00033 1.06070 D46 -3.11386 -0.00001 0.00003 -0.00024 -0.00021 -3.11407 D47 1.07614 0.00000 -0.00001 -0.00007 -0.00008 1.07606 D48 -1.02397 -0.00001 -0.00002 -0.00010 -0.00012 -1.02409 D49 -3.03245 0.00002 0.00009 -0.00169 -0.00160 -3.03404 D50 -0.96897 -0.00002 0.00022 -0.00210 -0.00188 -0.97084 D51 1.13085 -0.00005 0.00007 -0.00192 -0.00184 1.12900 D52 1.93106 -0.00003 -0.00560 0.00110 -0.00450 1.92656 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.017919 0.001800 NO RMS Displacement 0.002646 0.001200 NO Predicted change in Energy=-1.308185D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.908425 -0.388448 2.330274 2 6 0 -0.992110 -1.073204 1.486388 3 1 0 -0.098025 -1.693372 1.448244 4 1 0 -1.849951 -1.723815 1.650570 5 6 0 -1.153496 -0.321349 0.178606 6 6 0 -0.128416 0.803668 -0.006138 7 1 0 -0.416608 1.623875 0.653799 8 1 0 -0.191622 1.182683 -1.026486 9 6 0 1.323457 0.481678 0.323596 10 1 0 1.402723 0.108329 1.349818 11 6 0 2.209867 1.703313 0.159321 12 1 0 1.910444 2.480422 0.862754 13 1 0 2.126321 2.098293 -0.853369 14 1 0 3.249373 1.447803 0.350944 15 6 0 -1.257212 -1.256805 -1.011837 16 1 0 -0.306728 -1.762221 -1.163332 17 1 0 -1.497366 -0.693753 -1.911547 18 1 0 -2.036378 -1.999873 -0.842119 19 8 0 -2.474212 0.334012 0.348278 20 8 0 -2.813869 1.073086 -0.663012 21 8 0 1.713390 -0.568360 -0.559338 22 8 0 3.019614 -0.999643 -0.189046 23 1 0 2.834911 -1.873483 0.169160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089972 0.000000 3 H 1.771314 1.088784 0.000000 4 H 1.769654 1.089101 1.763833 0.000000 5 C 2.166619 1.517110 2.146729 2.149102 0.000000 6 C 2.736490 2.548774 2.889872 3.478008 1.533161 7 H 2.664938 2.880736 3.425896 3.775587 2.133708 8 H 3.774930 3.470496 3.795358 4.285372 2.153964 9 C 3.124928 3.021853 2.831305 4.086023 2.607906 10 H 2.559197 2.673930 2.346926 3.745276 2.844401 11 C 4.337309 4.441038 4.304087 5.518257 3.925792 12 H 4.281361 4.630550 4.668758 5.695334 4.207815 13 H 5.052637 5.025681 4.962042 6.057141 4.204383 14 H 4.957504 5.063091 4.719759 6.144209 4.748143 15 C 3.470649 2.518951 2.754325 2.767283 1.517561 16 H 3.801917 2.822323 2.620807 3.209526 2.143344 17 H 4.293380 3.456187 3.774333 3.724785 2.150738 18 H 3.732700 2.714987 3.016110 2.514848 2.153788 19 O 2.627156 2.339268 3.311567 2.514025 1.484108 20 O 3.837520 3.541932 4.414352 3.755590 2.325857 21 O 3.905911 3.429227 2.928697 4.349273 2.970625 22 O 4.706381 4.348152 3.589102 5.255595 4.243831 23 H 4.570373 4.125728 3.204780 4.915782 4.279790 6 7 8 9 10 6 C 0.000000 7 H 1.091472 0.000000 8 H 1.090301 1.751750 0.000000 9 C 1.523266 2.107481 2.146997 0.000000 10 H 2.160209 2.468054 3.056632 1.094900 0.000000 11 C 2.510837 2.673797 2.728432 1.518256 2.147729 12 H 2.779105 2.488475 3.109989 2.151795 2.474235 13 H 2.734537 2.993846 2.498233 2.154827 3.055746 14 H 3.457149 3.682682 3.715919 2.154831 2.490393 15 C 2.555614 3.432095 2.662104 3.386083 3.810022 16 H 2.820404 3.844435 2.950327 3.146989 3.568908 17 H 2.783322 3.622215 2.451390 3.786099 4.437382 18 H 3.492710 4.241812 3.683175 4.336528 4.590917 19 O 2.418460 2.447616 2.796504 3.800619 4.010567 20 O 2.777720 2.790021 2.649586 4.294255 4.770943 21 O 2.362359 3.288539 2.629344 1.426254 2.049220 22 O 3.632558 4.404641 3.971888 2.309559 2.491995 23 H 3.997396 4.799872 4.464261 2.802700 2.715271 11 12 13 14 15 11 C 0.000000 12 H 1.090123 0.000000 13 H 1.090197 1.771356 0.000000 14 H 1.087464 1.766630 1.770524 0.000000 15 C 4.706862 5.245474 4.767608 5.429677 0.000000 16 H 4.482475 5.198162 4.573770 5.024255 1.087113 17 H 4.876269 5.420821 4.695356 5.677735 1.088200 18 H 5.722505 6.209431 5.841502 6.422541 1.089979 19 O 4.883778 4.908866 5.071641 5.830949 2.421095 20 O 5.129458 5.160202 5.049036 6.158850 2.823695 21 O 2.433816 3.369903 2.714407 2.693097 3.082724 22 O 2.843066 3.800973 3.291885 2.516818 4.362839 23 H 3.631012 4.504686 4.162051 3.351979 4.303547 16 17 18 19 20 16 H 0.000000 17 H 1.766088 0.000000 18 H 1.775203 1.772050 0.000000 19 O 3.373002 2.667834 2.656268 0.000000 20 O 3.817727 2.532537 3.174846 1.297807 0.000000 21 O 2.423012 3.486137 4.023674 4.378819 4.816759 22 O 3.548987 4.843934 5.195192 5.678862 6.208895 23 H 3.414354 4.948710 4.976758 5.752557 6.425224 21 22 23 21 O 0.000000 22 O 1.424550 0.000000 23 H 1.868653 0.962301 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 -0.894708 -0.442838 2.307920 2 6 0 -0.976278 -1.108589 1.448756 3 1 0 -0.077724 -1.720943 1.393295 4 1 0 -1.828642 -1.769270 1.600799 5 6 0 -1.147933 -0.328054 0.159213 6 6 0 -0.131953 0.808631 -0.003013 7 1 0 -0.423916 1.611220 0.676634 8 1 0 -0.201623 1.210558 -1.014130 9 6 0 1.323450 0.490108 0.314290 10 1 0 1.409158 0.093831 1.331356 11 6 0 2.200115 1.721863 0.175225 12 1 0 1.897399 2.480280 0.897400 13 1 0 2.110014 2.139420 -0.827799 14 1 0 3.242178 1.469866 0.357384 15 6 0 -1.248893 -1.236600 -1.052125 16 1 0 -0.295204 -1.731198 -1.218452 17 1 0 -1.496450 -0.654805 -1.937795 18 1 0 -2.021875 -1.989244 -0.896947 19 8 0 -2.472897 0.313231 0.348424 20 8 0 -2.821667 1.072815 -0.644399 21 8 0 1.718074 -0.536341 -0.593938 22 8 0 3.028794 -0.966160 -0.238115 23 1 0 2.851904 -1.849388 0.100470 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1957870 0.7645118 0.6842592 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 600.6659357846 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 = 600.6501606761 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000708 0.000151 -0.000062 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.184630243 A.U. after 14 cycles NFock= 14 Conv=0.28D-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 0.000000496 -0.000017784 -0.000021426 2 6 0.000012780 -0.000010916 0.000026794 3 1 -0.000029407 0.000010638 0.000003414 4 1 0.000018388 0.000013093 -0.000001006 5 6 0.000027114 0.000122851 0.000071349 6 6 0.000050473 -0.000018251 -0.000018665 7 1 0.000011057 -0.000022031 -0.000027630 8 1 0.000020748 -0.000008258 0.000046049 9 6 0.000017035 0.000026401 0.000016240 10 1 0.000004549 -0.000011331 -0.000033583 11 6 0.000010159 -0.000022891 0.000000312 12 1 0.000006642 -0.000021341 -0.000020007 13 1 0.000002292 -0.000006571 0.000021875 14 1 -0.000031563 0.000020643 -0.000004870 15 6 -0.000076306 0.000025913 0.000000828 16 1 -0.000014720 0.000018875 0.000002982 17 1 -0.000005141 0.000004733 -0.000009465 18 1 0.000022831 0.000013882 -0.000012057 19 8 -0.000027876 0.000032359 -0.000149972 20 8 0.000013874 -0.000152646 0.000094936 21 8 0.000028619 -0.000024821 0.000019104 22 8 -0.000079146 -0.000101319 0.000050384 23 1 0.000017102 0.000128773 -0.000055586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152646 RMS 0.000045552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000164903 RMS 0.000034804 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= -1.64D-07 DEPred=-1.31D-06 R= 1.25D-01 Trust test= 1.25D-01 RLast= 1.93D-02 DXMaxT set to 5.68D-01 ITU= 0 1 1 0 1 1 0 Eigenvalues --- 0.00224 0.00362 0.00389 0.00414 0.00423 Eigenvalues --- 0.00451 0.00630 0.01109 0.03216 0.03799 Eigenvalues --- 0.04504 0.04741 0.04993 0.05550 0.05650 Eigenvalues --- 0.05674 0.05703 0.05756 0.05771 0.06246 Eigenvalues --- 0.07433 0.07944 0.09050 0.12740 0.15164 Eigenvalues --- 0.15810 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16016 0.16124 0.16450 0.16581 Eigenvalues --- 0.17766 0.18120 0.20114 0.23662 0.25048 Eigenvalues --- 0.27139 0.28703 0.29466 0.29837 0.30348 Eigenvalues --- 0.31390 0.33628 0.34004 0.34087 0.34109 Eigenvalues --- 0.34140 0.34163 0.34235 0.34278 0.34370 Eigenvalues --- 0.34387 0.34654 0.35029 0.35648 0.37588 Eigenvalues --- 0.42541 0.51399 0.54203 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.23851705D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.50542 0.43499 0.08347 -0.01264 -0.01125 Iteration 1 RMS(Cart)= 0.00155266 RMS(Int)= 0.00000442 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05975 -0.00003 0.00003 -0.00009 -0.00006 2.05969 R2 2.05750 -0.00003 0.00003 -0.00009 -0.00006 2.05744 R3 2.05810 -0.00002 0.00005 -0.00010 -0.00006 2.05805 R4 2.86692 0.00001 0.00007 -0.00005 0.00002 2.86694 R5 2.89726 0.00000 -0.00007 0.00011 0.00004 2.89729 R6 2.86777 -0.00002 0.00012 -0.00014 -0.00003 2.86775 R7 2.80456 -0.00005 -0.00018 0.00013 -0.00005 2.80451 R8 2.06258 -0.00004 0.00002 -0.00008 -0.00007 2.06252 R9 2.06037 -0.00005 0.00008 -0.00017 -0.00009 2.06028 R10 2.87855 -0.00002 -0.00002 0.00000 -0.00002 2.87854 R11 2.06906 -0.00003 0.00006 -0.00012 -0.00006 2.06900 R12 2.86909 -0.00003 0.00021 -0.00032 -0.00011 2.86898 R13 2.69523 -0.00002 -0.00016 0.00012 -0.00004 2.69519 R14 2.06003 -0.00003 0.00006 -0.00013 -0.00007 2.05997 R15 2.06017 -0.00002 0.00005 -0.00010 -0.00005 2.06012 R16 2.05501 -0.00004 0.00003 -0.00010 -0.00006 2.05495 R17 2.05435 -0.00002 0.00007 -0.00014 -0.00007 2.05428 R18 2.05640 0.00001 0.00006 -0.00008 -0.00002 2.05638 R19 2.05976 -0.00003 0.00002 -0.00008 -0.00005 2.05971 R20 2.45250 -0.00016 -0.00048 0.00045 -0.00003 2.45247 R21 2.69201 -0.00007 -0.00007 -0.00014 -0.00021 2.69180 R22 1.81848 -0.00014 0.00000 -0.00017 -0.00016 1.81832 A1 1.89855 0.00000 -0.00011 0.00013 0.00002 1.89857 A2 1.89553 0.00000 0.00001 -0.00002 -0.00001 1.89552 A3 1.94360 0.00000 0.00010 -0.00010 0.00000 1.94359 A4 1.88791 -0.00001 -0.00001 -0.00002 -0.00003 1.88787 A5 1.91712 0.00001 -0.00006 0.00011 0.00005 1.91717 A6 1.92007 0.00000 0.00007 -0.00010 -0.00003 1.92004 A7 1.97839 -0.00005 -0.00014 0.00011 -0.00003 1.97836 A8 1.95842 0.00006 0.00007 -0.00004 0.00004 1.95846 A9 1.78744 0.00000 0.00009 -0.00006 0.00003 1.78747 A10 1.98613 -0.00002 0.00008 -0.00018 -0.00010 1.98603 A11 1.85953 0.00010 0.00007 0.00035 0.00041 1.85995 A12 1.87661 -0.00009 -0.00017 -0.00016 -0.00033 1.87628 A13 1.87761 0.00001 0.00001 0.00002 0.00002 1.87763 A14 1.90614 0.00003 0.00005 0.00001 0.00007 1.90620 A15 2.04438 -0.00005 -0.00016 0.00016 0.00000 2.04438 A16 1.86429 -0.00001 -0.00005 0.00005 -0.00001 1.86429 A17 1.85421 0.00002 0.00010 -0.00015 -0.00005 1.85416 A18 1.90849 0.00000 0.00006 -0.00010 -0.00004 1.90845 A19 1.92194 0.00001 0.00003 -0.00001 0.00002 1.92196 A20 1.94224 0.00000 -0.00019 0.00030 0.00011 1.94235 A21 1.85688 -0.00001 0.00014 -0.00020 -0.00006 1.85682 A22 1.91083 0.00000 -0.00013 0.00020 0.00008 1.91090 A23 1.88535 -0.00001 0.00011 -0.00025 -0.00014 1.88521 A24 1.94527 0.00002 0.00006 -0.00007 -0.00001 1.94526 A25 1.92134 -0.00001 0.00015 -0.00024 -0.00009 1.92126 A26 1.92547 0.00000 0.00006 -0.00007 -0.00001 1.92546 A27 1.92833 0.00002 -0.00004 0.00015 0.00010 1.92843 A28 1.89661 0.00000 -0.00004 0.00003 -0.00001 1.89660 A29 1.89267 -0.00001 -0.00010 0.00011 0.00000 1.89267 A30 1.89871 -0.00001 -0.00003 0.00003 0.00000 1.89871 A31 1.91362 -0.00001 -0.00003 -0.00001 -0.00004 1.91358 A32 1.92272 0.00000 0.00024 -0.00030 -0.00006 1.92267 A33 1.92510 0.00002 -0.00004 0.00012 0.00008 1.92518 A34 1.89472 0.00000 -0.00019 0.00022 0.00003 1.89476 A35 1.90684 0.00000 0.00004 -0.00005 -0.00001 1.90683 A36 1.90045 -0.00001 -0.00003 0.00002 -0.00001 1.90044 A37 1.97718 -0.00001 -0.00016 0.00031 0.00015 1.97733 A38 1.88879 -0.00004 0.00014 -0.00036 -0.00022 1.88858 A39 1.76775 -0.00002 0.00021 -0.00039 -0.00018 1.76757 D1 0.85138 0.00004 -0.00032 0.00044 0.00012 0.85150 D2 3.13108 0.00002 -0.00027 0.00025 -0.00001 3.13106 D3 -1.14474 -0.00006 -0.00039 0.00002 -0.00036 -1.14510 D4 -1.25298 0.00003 -0.00021 0.00027 0.00006 -1.25292 D5 1.02672 0.00002 -0.00015 0.00008 -0.00008 1.02664 D6 3.03409 -0.00006 -0.00027 -0.00015 -0.00043 3.03366 D7 2.95392 0.00004 -0.00021 0.00029 0.00009 2.95400 D8 -1.04957 0.00002 -0.00015 0.00010 -0.00005 -1.04962 D9 0.95781 -0.00006 -0.00027 -0.00013 -0.00040 0.95741 D10 -1.29251 0.00000 0.00012 -0.00075 -0.00064 -1.29315 D11 2.97340 -0.00001 0.00015 -0.00082 -0.00068 2.97273 D12 0.79263 0.00000 0.00015 -0.00083 -0.00068 0.79195 D13 2.72488 -0.00003 0.00007 -0.00063 -0.00057 2.72432 D14 0.70761 -0.00004 0.00010 -0.00071 -0.00061 0.70701 D15 -1.47316 -0.00003 0.00010 -0.00071 -0.00061 -1.47377 D16 0.65999 0.00003 0.00019 -0.00057 -0.00037 0.65961 D17 -1.35728 0.00002 0.00022 -0.00064 -0.00041 -1.35770 D18 2.74513 0.00003 0.00022 -0.00064 -0.00042 2.74471 D19 -1.18223 0.00000 0.00043 -0.00090 -0.00046 -1.18269 D20 3.01683 0.00000 0.00054 -0.00098 -0.00044 3.01638 D21 0.91835 0.00000 0.00043 -0.00088 -0.00045 0.91790 D22 1.09352 -0.00003 0.00037 -0.00094 -0.00056 1.09296 D23 -0.99061 -0.00003 0.00048 -0.00102 -0.00055 -0.99116 D24 -3.08908 -0.00003 0.00038 -0.00093 -0.00055 -3.08963 D25 -3.13460 0.00002 0.00039 -0.00072 -0.00033 -3.13493 D26 1.06446 0.00003 0.00049 -0.00080 -0.00031 1.06415 D27 -1.03402 0.00002 0.00039 -0.00071 -0.00032 -1.03433 D28 3.11676 0.00004 0.00469 0.00222 0.00691 3.12366 D29 1.03525 0.00006 0.00478 0.00198 0.00676 1.04201 D30 -1.10026 0.00007 0.00474 0.00209 0.00682 -1.09344 D31 -0.97110 0.00001 0.00005 0.00004 0.00009 -0.97101 D32 -3.09329 0.00000 0.00032 -0.00042 -0.00010 -3.09339 D33 1.06782 -0.00001 0.00027 -0.00038 -0.00010 1.06772 D34 1.12646 0.00001 0.00003 0.00005 0.00008 1.12654 D35 -0.99574 0.00000 0.00030 -0.00041 -0.00011 -0.99584 D36 -3.11781 -0.00001 0.00025 -0.00037 -0.00011 -3.11792 D37 3.13249 0.00001 0.00005 -0.00002 0.00003 3.13253 D38 1.01030 0.00000 0.00032 -0.00047 -0.00015 1.01015 D39 -1.11177 -0.00001 0.00027 -0.00043 -0.00016 -1.11193 D40 1.09937 0.00000 0.00000 -0.00012 -0.00013 1.09925 D41 -0.99368 0.00001 -0.00008 0.00004 -0.00005 -0.99373 D42 -3.09384 0.00000 -0.00006 -0.00005 -0.00011 -3.09395 D43 -1.02928 -0.00001 0.00017 -0.00045 -0.00028 -1.02956 D44 -3.12234 0.00000 0.00009 -0.00029 -0.00020 -3.12254 D45 1.06070 -0.00001 0.00011 -0.00038 -0.00027 1.06043 D46 -3.11407 0.00000 0.00008 -0.00022 -0.00014 -3.11421 D47 1.07606 0.00000 0.00000 -0.00007 -0.00007 1.07599 D48 -1.02409 -0.00001 0.00002 -0.00015 -0.00013 -1.02422 D49 -3.03404 0.00001 0.00082 -0.00093 -0.00011 -3.03415 D50 -0.97084 0.00000 0.00098 -0.00117 -0.00019 -0.97103 D51 1.12900 0.00001 0.00093 -0.00113 -0.00019 1.12881 D52 1.92656 0.00000 -0.00052 -0.00081 -0.00133 1.92523 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.010848 0.001800 NO RMS Displacement 0.001553 0.001200 NO Predicted change in Energy=-7.330907D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.907377 -0.388741 2.330311 2 6 0 -0.991556 -1.073148 1.486227 3 1 0 -0.097672 -1.693512 1.447485 4 1 0 -1.849451 -1.723609 1.650526 5 6 0 -1.153381 -0.320761 0.178793 6 6 0 -0.128035 0.804030 -0.006015 7 1 0 -0.416003 1.624317 0.653865 8 1 0 -0.191088 1.183021 -1.026330 9 6 0 1.323751 0.481742 0.323764 10 1 0 1.402929 0.108370 1.349950 11 6 0 2.210554 1.702999 0.159337 12 1 0 1.911245 2.480278 0.862573 13 1 0 2.127202 2.097813 -0.853402 14 1 0 3.249951 1.447296 0.351106 15 6 0 -1.257776 -1.255694 -1.011984 16 1 0 -0.307320 -1.760825 -1.164350 17 1 0 -1.498663 -0.692233 -1.911232 18 1 0 -2.036653 -1.998992 -0.842127 19 8 0 -2.474111 0.334361 0.349038 20 8 0 -2.817925 1.067346 -0.665256 21 8 0 1.713334 -0.568524 -0.559019 22 8 0 3.019411 -0.999786 -0.188619 23 1 0 2.834315 -1.872913 0.170887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089943 0.000000 3 H 1.771279 1.088752 0.000000 4 H 1.769599 1.089072 1.763763 0.000000 5 C 2.166604 1.517121 2.146752 2.149068 0.000000 6 C 2.736512 2.548775 2.889862 3.477982 1.533181 7 H 2.665394 2.881042 3.426245 3.775806 2.133717 8 H 3.774989 3.470445 3.795119 4.285349 2.153994 9 C 3.124406 3.021532 2.831064 4.085717 2.607913 10 H 2.558465 2.673596 2.346933 3.744926 2.844377 11 C 4.337050 4.440849 4.303896 5.518054 3.925817 12 H 4.281373 4.630554 4.668875 5.695293 4.207767 13 H 5.052490 5.025486 4.961682 6.056953 4.204420 14 H 4.956982 5.062759 4.719460 6.143861 4.748163 15 C 3.470637 2.518979 2.754363 2.767306 1.517546 16 H 3.802018 2.822524 2.621100 3.209841 2.143276 17 H 4.293299 3.456151 3.774429 3.724635 2.150677 18 H 3.732631 2.714894 3.015840 2.514796 2.153811 19 O 2.627351 2.339283 3.311543 2.513823 1.484081 20 O 3.839766 3.542063 4.414270 3.753693 2.325933 21 O 3.904956 3.428427 2.927695 4.348534 2.970489 22 O 4.705109 4.347223 3.588077 5.254730 4.243613 23 H 4.567947 4.123959 3.202879 4.914192 4.279130 6 7 8 9 10 6 C 0.000000 7 H 1.091437 0.000000 8 H 1.090253 1.751680 0.000000 9 C 1.523256 2.107412 2.146924 0.000000 10 H 2.160193 2.468024 3.056545 1.094867 0.000000 11 C 2.510873 2.673864 2.728382 1.518197 2.147710 12 H 2.779013 2.488436 3.109764 2.151652 2.474241 13 H 2.734599 2.993984 2.498242 2.154747 3.055686 14 H 3.457183 3.682692 3.715901 2.154829 2.490362 15 C 2.555533 3.431922 2.661833 3.386323 3.810348 16 H 2.819994 3.844074 2.949371 3.147060 3.569391 17 H 2.783393 3.621916 2.451404 3.786746 4.437962 18 H 3.492683 4.241799 3.683102 4.336549 4.590958 19 O 2.418827 2.448002 2.797151 3.800805 4.010528 20 O 2.781985 2.796341 2.654059 4.298206 4.774546 21 O 2.362278 3.288421 2.629279 1.426233 2.049073 22 O 3.632288 4.404289 3.971613 2.309269 2.491630 23 H 3.996604 4.798797 4.463756 2.801710 2.713769 11 12 13 14 15 11 C 0.000000 12 H 1.090087 0.000000 13 H 1.090168 1.771295 0.000000 14 H 1.087430 1.766574 1.770474 0.000000 15 C 4.706927 5.245392 4.767518 5.429896 0.000000 16 H 4.482178 5.197827 4.573038 5.024224 1.087078 17 H 4.876749 5.420912 4.695770 5.678476 1.088192 18 H 5.722450 6.209328 5.841371 6.422529 1.089951 19 O 4.884183 4.909177 5.072248 5.831253 2.420770 20 O 5.135135 5.166787 5.054853 6.164128 2.819716 21 O 2.433738 3.369760 2.714277 2.693149 3.082997 22 O 2.842599 3.800510 3.291366 2.516478 4.363226 23 H 3.629925 4.503416 4.161231 3.350974 4.304108 16 17 18 19 20 16 H 0.000000 17 H 1.766075 0.000000 18 H 1.775145 1.772014 0.000000 19 O 3.372704 2.667248 2.656084 0.000000 20 O 3.814548 2.527652 3.169242 1.297793 0.000000 21 O 2.423025 3.487221 4.023529 4.378865 4.818678 22 O 3.549419 4.845098 5.195119 5.678715 6.210854 23 H 3.415449 4.950144 4.976788 5.751798 6.425890 21 22 23 21 O 0.000000 22 O 1.424437 0.000000 23 H 1.868367 0.962214 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 -0.892685 -0.442468 2.308331 2 6 0 -0.975316 -1.107821 1.448998 3 1 0 -0.077209 -1.720685 1.392586 4 1 0 -1.827919 -1.768047 1.601465 5 6 0 -1.147610 -0.326676 0.159896 6 6 0 -0.131010 0.809419 -0.002757 7 1 0 -0.422201 1.612183 0.676959 8 1 0 -0.200757 1.211367 -1.013808 9 6 0 1.324312 0.490059 0.314033 10 1 0 1.410167 0.093707 1.331023 11 6 0 2.201769 1.721124 0.174503 12 1 0 1.899712 2.479813 0.896613 13 1 0 2.111640 2.138571 -0.828533 14 1 0 3.243700 1.468547 0.356408 15 6 0 -1.250038 -1.234634 -1.051742 16 1 0 -0.296626 -1.729274 -1.219300 17 1 0 -1.498449 -0.652339 -1.936833 18 1 0 -2.022945 -1.987231 -0.896159 19 8 0 -2.472279 0.314836 0.350183 20 8 0 -2.825268 1.068519 -0.645623 21 8 0 1.717873 -0.536749 -0.594215 22 8 0 3.028423 -0.967036 -0.238783 23 1 0 2.850944 -1.849527 0.101169 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1975107 0.7640290 0.6841295 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 600.6611877189 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 = 600.6454122285 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000131 -0.000159 0.000049 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) = -537.184630859 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 0.000002780 -0.000006559 0.000000184 2 6 -0.000004031 0.000011528 0.000017659 3 1 -0.000008620 0.000008932 -0.000000164 4 1 0.000005224 0.000004866 -0.000000795 5 6 -0.000013234 -0.000002222 -0.000013117 6 6 -0.000022527 0.000009492 0.000027254 7 1 -0.000006840 -0.000000883 -0.000007341 8 1 0.000002367 0.000001904 -0.000006304 9 6 -0.000011113 0.000002393 -0.000018001 10 1 -0.000002211 -0.000000990 -0.000007634 11 6 -0.000006591 -0.000004197 0.000002043 12 1 0.000004983 0.000001651 -0.000005029 13 1 0.000001770 0.000000983 0.000003680 14 1 -0.000016334 0.000009439 -0.000000995 15 6 -0.000004649 0.000005486 -0.000015702 16 1 0.000005869 0.000000946 0.000000653 17 1 0.000001336 -0.000010502 0.000001181 18 1 0.000008237 0.000005332 -0.000002261 19 8 -0.000017344 0.000080744 -0.000100536 20 8 0.000067671 -0.000083096 0.000121644 21 8 0.000006026 0.000015059 0.000003931 22 8 -0.000030322 -0.000088647 0.000021600 23 1 0.000037553 0.000038340 -0.000021951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121644 RMS 0.000029541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000160263 RMS 0.000021399 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= -6.16D-07 DEPred=-7.33D-07 R= 8.41D-01 Trust test= 8.41D-01 RLast= 1.22D-02 DXMaxT set to 5.68D-01 ITU= 0 0 1 1 0 1 1 0 Eigenvalues --- 0.00239 0.00365 0.00388 0.00414 0.00440 Eigenvalues --- 0.00455 0.00732 0.01181 0.03251 0.03836 Eigenvalues --- 0.04505 0.04740 0.04979 0.05557 0.05644 Eigenvalues --- 0.05678 0.05702 0.05755 0.05771 0.06245 Eigenvalues --- 0.07396 0.08492 0.09123 0.12744 0.15557 Eigenvalues --- 0.15963 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16022 0.16121 0.16462 0.16742 Eigenvalues --- 0.17717 0.18480 0.20169 0.24098 0.25345 Eigenvalues --- 0.27170 0.29171 0.29360 0.29978 0.30317 Eigenvalues --- 0.31402 0.33833 0.34008 0.34083 0.34136 Eigenvalues --- 0.34145 0.34160 0.34253 0.34285 0.34384 Eigenvalues --- 0.34401 0.34627 0.34687 0.36878 0.37572 Eigenvalues --- 0.43554 0.52499 0.58750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.47110410D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.62105 0.19900 0.14556 0.02060 0.01379 Iteration 1 RMS(Cart)= 0.00063962 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05969 0.00000 0.00000 -0.00002 -0.00002 2.05968 R2 2.05744 -0.00001 0.00000 -0.00004 -0.00003 2.05741 R3 2.05805 -0.00001 0.00001 -0.00003 -0.00002 2.05803 R4 2.86694 0.00000 0.00000 0.00002 0.00003 2.86697 R5 2.89729 -0.00004 -0.00005 -0.00005 -0.00010 2.89719 R6 2.86775 0.00001 0.00000 0.00003 0.00004 2.86778 R7 2.80451 -0.00004 -0.00003 -0.00006 -0.00010 2.80441 R8 2.06252 0.00000 0.00000 -0.00002 -0.00002 2.06250 R9 2.06028 0.00001 0.00003 -0.00003 0.00001 2.06029 R10 2.87854 -0.00002 -0.00002 -0.00001 -0.00004 2.87850 R11 2.06900 -0.00001 -0.00001 -0.00003 -0.00003 2.06897 R12 2.86898 0.00000 0.00009 -0.00008 0.00001 2.86898 R13 2.69519 0.00003 -0.00010 0.00007 -0.00002 2.69517 R14 2.05997 0.00000 0.00001 -0.00003 -0.00001 2.05995 R15 2.06012 0.00000 0.00001 -0.00002 -0.00001 2.06011 R16 2.05495 -0.00002 0.00001 -0.00005 -0.00004 2.05490 R17 2.05428 0.00001 0.00003 -0.00003 0.00000 2.05428 R18 2.05638 -0.00001 0.00000 -0.00001 -0.00001 2.05637 R19 2.05971 -0.00001 0.00000 -0.00003 -0.00003 2.05968 R20 2.45247 -0.00016 -0.00025 -0.00001 -0.00026 2.45221 R21 2.69180 0.00002 0.00006 -0.00003 0.00002 2.69182 R22 1.81832 -0.00005 -0.00002 -0.00010 -0.00011 1.81821 A1 1.89857 0.00000 -0.00006 0.00001 -0.00005 1.89853 A2 1.89552 0.00000 0.00002 -0.00001 0.00001 1.89552 A3 1.94359 0.00001 0.00002 0.00003 0.00005 1.94365 A4 1.88787 0.00000 -0.00001 -0.00001 -0.00001 1.88786 A5 1.91717 0.00000 -0.00001 0.00000 -0.00001 1.91715 A6 1.92004 0.00000 0.00004 -0.00003 0.00001 1.92005 A7 1.97836 0.00001 -0.00003 0.00000 -0.00003 1.97833 A8 1.95846 0.00001 -0.00003 0.00012 0.00009 1.95855 A9 1.78747 -0.00001 0.00004 -0.00003 0.00001 1.78748 A10 1.98603 -0.00001 0.00008 -0.00009 -0.00001 1.98602 A11 1.85995 -0.00002 -0.00012 0.00001 -0.00011 1.85983 A12 1.87628 0.00002 0.00006 -0.00001 0.00005 1.87633 A13 1.87763 0.00000 0.00001 0.00000 0.00001 1.87765 A14 1.90620 0.00001 -0.00002 0.00003 0.00000 1.90621 A15 2.04438 -0.00003 -0.00003 -0.00004 -0.00007 2.04430 A16 1.86429 -0.00001 -0.00002 0.00001 -0.00001 1.86428 A17 1.85416 0.00002 0.00010 0.00001 0.00010 1.85426 A18 1.90845 0.00000 -0.00003 0.00000 -0.00003 1.90842 A19 1.92196 0.00000 0.00002 -0.00003 -0.00001 1.92195 A20 1.94235 -0.00002 -0.00010 0.00002 -0.00008 1.94227 A21 1.85682 0.00000 0.00009 -0.00006 0.00002 1.85684 A22 1.91090 0.00001 -0.00008 0.00010 0.00002 1.91092 A23 1.88521 -0.00001 0.00006 -0.00009 -0.00004 1.88517 A24 1.94526 0.00002 0.00003 0.00006 0.00009 1.94535 A25 1.92126 0.00001 0.00007 -0.00005 0.00002 1.92128 A26 1.92546 0.00000 0.00001 0.00001 0.00002 1.92548 A27 1.92843 0.00001 -0.00002 0.00007 0.00005 1.92848 A28 1.89660 -0.00001 -0.00001 -0.00002 -0.00004 1.89657 A29 1.89267 -0.00001 -0.00005 0.00000 -0.00005 1.89262 A30 1.89871 0.00000 -0.00001 0.00000 -0.00001 1.89870 A31 1.91358 -0.00001 -0.00002 -0.00004 -0.00006 1.91352 A32 1.92267 0.00001 0.00013 -0.00002 0.00011 1.92277 A33 1.92518 0.00000 -0.00004 0.00006 0.00002 1.92520 A34 1.89476 0.00000 -0.00009 0.00004 -0.00006 1.89470 A35 1.90683 0.00000 0.00001 -0.00001 0.00000 1.90683 A36 1.90044 -0.00001 0.00001 -0.00002 -0.00001 1.90043 A37 1.97733 -0.00005 -0.00002 -0.00008 -0.00010 1.97723 A38 1.88858 0.00007 0.00012 -0.00004 0.00008 1.88865 A39 1.76757 0.00005 0.00014 -0.00003 0.00012 1.76768 D1 0.85150 -0.00001 -0.00023 0.00007 -0.00016 0.85134 D2 3.13106 -0.00001 -0.00018 0.00006 -0.00012 3.13095 D3 -1.14510 0.00001 -0.00010 0.00008 -0.00002 -1.14512 D4 -1.25292 0.00000 -0.00017 0.00004 -0.00013 -1.25305 D5 1.02664 -0.00001 -0.00011 0.00003 -0.00009 1.02656 D6 3.03366 0.00001 -0.00003 0.00005 0.00001 3.03368 D7 2.95400 0.00000 -0.00017 0.00006 -0.00011 2.95389 D8 -1.04962 -0.00001 -0.00012 0.00005 -0.00007 -1.04968 D9 0.95741 0.00001 -0.00004 0.00007 0.00003 0.95744 D10 -1.29315 0.00000 0.00068 -0.00030 0.00038 -1.29277 D11 2.97273 0.00000 0.00071 -0.00033 0.00038 2.97311 D12 0.79195 0.00001 0.00080 -0.00032 0.00048 0.79243 D13 2.72432 0.00000 0.00068 -0.00040 0.00028 2.72460 D14 0.70701 0.00000 0.00071 -0.00042 0.00029 0.70729 D15 -1.47377 0.00001 0.00080 -0.00042 0.00038 -1.47339 D16 0.65961 -0.00001 0.00064 -0.00033 0.00030 0.65991 D17 -1.35770 -0.00001 0.00067 -0.00036 0.00031 -1.35739 D18 2.74471 0.00000 0.00075 -0.00035 0.00040 2.74512 D19 -1.18269 0.00000 0.00044 -0.00048 -0.00004 -1.18273 D20 3.01638 0.00000 0.00049 -0.00049 0.00000 3.01638 D21 0.91790 0.00000 0.00042 -0.00049 -0.00007 0.91783 D22 1.09296 0.00001 0.00044 -0.00045 -0.00001 1.09295 D23 -0.99116 0.00001 0.00048 -0.00046 0.00003 -0.99113 D24 -3.08963 0.00000 0.00041 -0.00046 -0.00004 -3.08968 D25 -3.13493 -0.00001 0.00038 -0.00050 -0.00012 -3.13505 D26 1.06415 -0.00001 0.00043 -0.00051 -0.00008 1.06406 D27 -1.03433 -0.00001 0.00036 -0.00051 -0.00015 -1.03448 D28 3.12366 -0.00001 -0.00086 -0.00024 -0.00110 3.12256 D29 1.04201 -0.00002 -0.00079 -0.00023 -0.00102 1.04099 D30 -1.09344 0.00000 -0.00085 -0.00012 -0.00097 -1.09441 D31 -0.97101 0.00000 -0.00006 0.00019 0.00013 -0.97088 D32 -3.09339 0.00000 0.00009 0.00007 0.00016 -3.09323 D33 1.06772 -0.00001 0.00006 0.00003 0.00009 1.06781 D34 1.12654 0.00000 0.00001 0.00017 0.00018 1.12672 D35 -0.99584 0.00000 0.00016 0.00005 0.00022 -0.99563 D36 -3.11792 -0.00001 0.00013 0.00001 0.00014 -3.11778 D37 3.13253 0.00000 0.00002 0.00018 0.00020 3.13273 D38 1.01015 0.00001 0.00017 0.00007 0.00024 1.01038 D39 -1.11193 0.00000 0.00014 0.00002 0.00017 -1.11176 D40 1.09925 0.00000 0.00009 -0.00023 -0.00014 1.09911 D41 -0.99373 0.00000 0.00005 -0.00018 -0.00012 -0.99386 D42 -3.09395 0.00000 0.00006 -0.00023 -0.00016 -3.09411 D43 -1.02956 0.00000 0.00019 -0.00028 -0.00009 -1.02965 D44 -3.12254 0.00001 0.00015 -0.00022 -0.00007 -3.12261 D45 1.06043 0.00000 0.00016 -0.00027 -0.00011 1.06032 D46 -3.11421 -0.00001 0.00015 -0.00026 -0.00011 -3.11432 D47 1.07599 0.00000 0.00011 -0.00020 -0.00009 1.07590 D48 -1.02422 -0.00001 0.00012 -0.00025 -0.00013 -1.02436 D49 -3.03415 0.00001 0.00056 0.00015 0.00071 -3.03344 D50 -0.97103 0.00000 0.00066 0.00003 0.00069 -0.97033 D51 1.12881 0.00002 0.00062 0.00013 0.00075 1.12956 D52 1.92523 0.00002 0.00159 0.00063 0.00222 1.92745 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004164 0.001800 NO RMS Displacement 0.000640 0.001200 YES Predicted change in Energy=-1.009941D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.907662 -0.388272 2.330437 2 6 0 -0.991682 -1.072851 1.486489 3 1 0 -0.097767 -1.693160 1.448059 4 1 0 -1.849549 -1.723328 1.650796 5 6 0 -1.153313 -0.320807 0.178819 6 6 0 -0.128126 0.804062 -0.005962 7 1 0 -0.416162 1.624300 0.653932 8 1 0 -0.191229 1.183082 -1.026266 9 6 0 1.323672 0.481785 0.323691 10 1 0 1.402894 0.108192 1.349776 11 6 0 2.210296 1.703211 0.159523 12 1 0 1.910835 2.480336 0.862854 13 1 0 2.126951 2.098202 -0.853140 14 1 0 3.249710 1.447702 0.351328 15 6 0 -1.257331 -1.255952 -1.011848 16 1 0 -0.306743 -1.760932 -1.163899 17 1 0 -1.498088 -0.692768 -1.911295 18 1 0 -2.036091 -1.999360 -0.842033 19 8 0 -2.474058 0.334282 0.348649 20 8 0 -2.816989 1.067911 -0.665298 21 8 0 1.713294 -0.568286 -0.559288 22 8 0 3.019033 -1.000263 -0.188480 23 1 0 2.833787 -1.874254 0.168684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089934 0.000000 3 H 1.771229 1.088735 0.000000 4 H 1.769587 1.089060 1.763732 0.000000 5 C 2.166647 1.517135 2.146742 2.149076 0.000000 6 C 2.736439 2.548714 2.889847 3.477908 1.533129 7 H 2.665086 2.880798 3.426011 3.775572 2.133674 8 H 3.774902 3.470432 3.795232 4.285312 2.153953 9 C 3.124561 3.021565 2.831091 4.085714 2.607795 10 H 2.558680 2.673490 2.346596 3.744792 2.844184 11 C 4.336914 4.440723 4.303813 5.517916 3.925670 12 H 4.280961 4.630190 4.668512 5.694921 4.207530 13 H 5.052385 5.025467 4.961785 6.056925 4.204364 14 H 4.956956 5.062726 4.719474 6.143817 4.748052 15 C 3.470736 2.519084 2.754429 2.767460 1.517565 16 H 3.802063 2.822615 2.621180 3.210011 2.143252 17 H 4.293439 3.456277 3.774512 3.724792 2.150767 18 H 3.732764 2.715000 3.015854 2.514993 2.153828 19 O 2.627388 2.339260 3.311492 2.513833 1.484031 20 O 3.839327 3.541863 4.414064 3.753831 2.325701 21 O 3.905422 3.428802 2.928263 4.348843 2.970435 22 O 4.705147 4.347025 3.587869 5.254412 4.243235 23 H 4.569438 4.124691 3.203686 4.914577 4.279050 6 7 8 9 10 6 C 0.000000 7 H 1.091427 0.000000 8 H 1.090256 1.751666 0.000000 9 C 1.523236 2.107468 2.146888 0.000000 10 H 2.160158 2.468146 3.056500 1.094851 0.000000 11 C 2.510790 2.673751 2.728361 1.518201 2.147716 12 H 2.778865 2.488244 3.109713 2.151665 2.474300 13 H 2.734572 2.993873 2.498275 2.154761 3.055689 14 H 3.457124 3.682577 3.715892 2.154851 2.490365 15 C 2.555498 3.431944 2.661892 3.385996 3.809850 16 H 2.819914 3.843992 2.949492 3.146578 3.568620 17 H 2.783450 3.622121 2.451524 3.786432 4.437547 18 H 3.492638 4.241814 3.683122 4.336242 4.590471 19 O 2.418644 2.447913 2.796812 3.800675 4.010502 20 O 2.781066 2.795337 2.652956 4.297292 4.773783 21 O 2.362273 3.288452 2.629176 1.426221 2.049023 22 O 3.632287 4.404378 3.971733 2.309336 2.491347 23 H 3.997100 4.799741 4.463847 2.802747 2.715239 11 12 13 14 15 11 C 0.000000 12 H 1.090080 0.000000 13 H 1.090161 1.771261 0.000000 14 H 1.087408 1.766516 1.770446 0.000000 15 C 4.706718 5.245153 4.767484 5.429679 0.000000 16 H 4.481876 5.197473 4.573003 5.023903 1.087079 17 H 4.876588 5.420816 4.695755 5.678262 1.088184 18 H 5.722232 6.209068 5.841323 6.422308 1.089935 19 O 4.883943 4.908893 5.071981 5.831057 2.420789 20 O 5.133958 5.165511 5.053645 6.163003 2.820101 21 O 2.433803 3.369808 2.714336 2.693326 3.082581 22 O 2.843225 3.801049 3.292122 2.517367 4.362407 23 H 3.631402 4.505126 4.162228 3.352871 4.302697 16 17 18 19 20 16 H 0.000000 17 H 1.766034 0.000000 18 H 1.775130 1.771990 0.000000 19 O 3.372680 2.667339 2.656204 0.000000 20 O 3.814746 2.528241 3.170046 1.297653 0.000000 21 O 2.422500 3.486601 4.023158 4.378686 4.817867 22 O 3.548358 4.844277 5.194189 5.678341 6.209980 23 H 3.413437 4.948470 4.975229 5.751802 6.425195 21 22 23 21 O 0.000000 22 O 1.424450 0.000000 23 H 1.868422 0.962155 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 -0.893075 -0.441827 2.308500 2 6 0 -0.975465 -1.107464 1.449376 3 1 0 -0.077280 -1.720223 1.393385 4 1 0 -1.827999 -1.767749 1.601898 5 6 0 -1.147571 -0.326824 0.159927 6 6 0 -0.131205 0.809400 -0.002794 7 1 0 -0.422548 1.612176 0.676826 8 1 0 -0.200993 1.211249 -1.013885 9 6 0 1.324138 0.490196 0.313963 10 1 0 1.410029 0.093757 1.330899 11 6 0 2.201334 1.721470 0.174582 12 1 0 1.899044 2.480067 0.896680 13 1 0 2.111220 2.138964 -0.828428 14 1 0 3.243292 1.469183 0.356597 15 6 0 -1.249509 -1.235149 -1.051500 16 1 0 -0.295922 -1.729595 -1.218644 17 1 0 -1.497796 -0.653250 -1.936877 18 1 0 -2.022250 -1.987890 -0.895900 19 8 0 -2.472309 0.314592 0.349670 20 8 0 -2.824435 1.068772 -0.645882 21 8 0 1.717845 -0.536494 -0.594336 22 8 0 3.028081 -0.967369 -0.238409 23 1 0 2.850499 -1.850643 0.099281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1970043 0.7642078 0.6842387 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 600.6777774831 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 = 600.6620021665 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p027.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 0.000037 -0.000012 Ang= 0.01 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) = -537.184630957 A.U. after 13 cycles NFock= 13 Conv=0.22D-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 0.000000450 0.000002335 -0.000001674 2 6 -0.000000935 0.000000387 -0.000002466 3 1 0.000000299 -0.000000658 0.000000262 4 1 -0.000002309 0.000000428 0.000000370 5 6 -0.000005529 0.000003607 0.000005015 6 6 0.000001950 0.000001134 0.000000012 7 1 -0.000000054 0.000001765 -0.000001771 8 1 0.000001210 0.000001619 -0.000001917 9 6 -0.000002531 0.000005856 0.000009193 10 1 0.000002598 -0.000000222 -0.000003217 11 6 -0.000002706 -0.000011758 -0.000002901 12 1 0.000000711 0.000002000 0.000000206 13 1 0.000000862 -0.000000097 -0.000001912 14 1 0.000002819 -0.000000158 0.000000006 15 6 0.000000411 -0.000002130 0.000002165 16 1 0.000000953 -0.000000854 -0.000000158 17 1 -0.000001540 0.000003625 0.000002907 18 1 -0.000000663 -0.000001445 0.000000513 19 8 -0.000003663 0.000010264 -0.000014884 20 8 0.000004156 -0.000009043 0.000015709 21 8 -0.000003550 -0.000001784 -0.000009081 22 8 0.000006732 -0.000003224 0.000003473 23 1 0.000000330 -0.000001645 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015709 RMS 0.000004367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018830 RMS 0.000002750 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= -9.84D-08 DEPred=-1.01D-07 R= 9.75D-01 Trust test= 9.75D-01 RLast= 3.41D-03 DXMaxT set to 5.68D-01 ITU= 0 0 0 1 1 0 1 1 0 Eigenvalues --- 0.00241 0.00358 0.00389 0.00413 0.00437 Eigenvalues --- 0.00450 0.00730 0.01177 0.03257 0.03827 Eigenvalues --- 0.04495 0.04742 0.04972 0.05554 0.05637 Eigenvalues --- 0.05677 0.05700 0.05758 0.05771 0.06252 Eigenvalues --- 0.07460 0.08536 0.09135 0.12736 0.15427 Eigenvalues --- 0.15954 0.15963 0.16000 0.16000 0.16003 Eigenvalues --- 0.16010 0.16044 0.16238 0.16360 0.16793 Eigenvalues --- 0.17885 0.18428 0.20128 0.24245 0.25618 Eigenvalues --- 0.27290 0.29139 0.29493 0.30047 0.30804 Eigenvalues --- 0.31483 0.33782 0.34002 0.34089 0.34130 Eigenvalues --- 0.34145 0.34166 0.34255 0.34302 0.34390 Eigenvalues --- 0.34429 0.34653 0.35336 0.37004 0.37895 Eigenvalues --- 0.43514 0.52125 0.55658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.63371210D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02359 -0.01556 -0.00461 -0.00365 0.00022 Iteration 1 RMS(Cart)= 0.00013410 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05968 0.00000 0.00000 0.00000 0.00000 2.05967 R2 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R3 2.05803 0.00000 0.00000 0.00001 0.00000 2.05803 R4 2.86697 0.00000 0.00000 -0.00002 -0.00001 2.86695 R5 2.89719 0.00000 0.00000 0.00001 0.00001 2.89720 R6 2.86778 0.00000 0.00000 -0.00001 0.00000 2.86778 R7 2.80441 0.00000 0.00000 0.00000 -0.00001 2.80441 R8 2.06250 0.00000 0.00000 0.00000 0.00000 2.06250 R9 2.06029 0.00000 0.00000 0.00001 0.00001 2.06029 R10 2.87850 0.00000 0.00000 0.00001 0.00001 2.87851 R11 2.06897 0.00000 0.00000 -0.00001 -0.00001 2.06896 R12 2.86898 -0.00001 0.00000 -0.00002 -0.00002 2.86896 R13 2.69517 0.00001 0.00000 0.00002 0.00002 2.69519 R14 2.05995 0.00000 0.00000 0.00001 0.00001 2.05996 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.05490 0.00000 0.00000 0.00000 0.00000 2.05491 R17 2.05428 0.00000 0.00000 0.00001 0.00001 2.05429 R18 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R19 2.05968 0.00000 0.00000 0.00000 0.00000 2.05968 R20 2.45221 -0.00002 0.00000 -0.00003 -0.00003 2.45217 R21 2.69182 0.00001 0.00000 0.00002 0.00002 2.69184 R22 1.81821 0.00000 0.00000 0.00000 0.00000 1.81820 A1 1.89853 0.00000 0.00000 0.00001 0.00001 1.89853 A2 1.89552 0.00000 0.00000 0.00001 0.00001 1.89553 A3 1.94365 0.00000 0.00000 -0.00002 -0.00002 1.94363 A4 1.88786 0.00000 0.00000 0.00001 0.00001 1.88787 A5 1.91715 0.00000 0.00000 0.00001 0.00001 1.91716 A6 1.92005 0.00000 0.00000 0.00000 0.00000 1.92004 A7 1.97833 0.00000 0.00000 0.00001 0.00001 1.97834 A8 1.95855 0.00000 0.00000 -0.00001 -0.00001 1.95854 A9 1.78748 0.00000 0.00000 -0.00001 -0.00001 1.78747 A10 1.98602 0.00000 0.00000 -0.00003 -0.00003 1.98599 A11 1.85983 0.00000 0.00000 0.00003 0.00003 1.85986 A12 1.87633 0.00000 0.00000 0.00001 0.00001 1.87634 A13 1.87765 0.00000 0.00000 0.00001 0.00001 1.87766 A14 1.90621 0.00000 0.00000 0.00001 0.00001 1.90621 A15 2.04430 0.00000 0.00000 -0.00001 -0.00001 2.04430 A16 1.86428 0.00000 0.00000 -0.00001 -0.00001 1.86426 A17 1.85426 0.00000 0.00000 0.00001 0.00001 1.85428 A18 1.90842 0.00000 0.00000 -0.00001 -0.00001 1.90841 A19 1.92195 0.00000 0.00000 0.00002 0.00002 1.92198 A20 1.94227 0.00000 0.00000 -0.00001 -0.00001 1.94227 A21 1.85684 0.00000 0.00000 0.00002 0.00002 1.85686 A22 1.91092 0.00000 0.00000 0.00000 0.00001 1.91093 A23 1.88517 0.00000 0.00000 -0.00001 -0.00001 1.88516 A24 1.94535 0.00000 0.00000 -0.00003 -0.00003 1.94532 A25 1.92128 0.00000 0.00000 0.00000 0.00000 1.92128 A26 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A27 1.92848 0.00000 0.00000 0.00002 0.00002 1.92850 A28 1.89657 0.00000 0.00000 -0.00001 -0.00001 1.89656 A29 1.89262 0.00000 0.00000 -0.00001 -0.00001 1.89261 A30 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A31 1.91352 0.00000 0.00000 0.00001 0.00000 1.91352 A32 1.92277 -0.00001 0.00000 -0.00005 -0.00005 1.92273 A33 1.92520 0.00000 0.00000 0.00002 0.00002 1.92522 A34 1.89470 0.00000 0.00000 0.00001 0.00001 1.89471 A35 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A36 1.90043 0.00000 0.00000 0.00001 0.00001 1.90044 A37 1.97723 0.00000 0.00000 0.00001 0.00001 1.97724 A38 1.88865 0.00000 0.00000 -0.00002 -0.00002 1.88863 A39 1.76768 0.00000 0.00000 0.00001 0.00001 1.76769 D1 0.85134 0.00000 0.00000 -0.00002 -0.00002 0.85132 D2 3.13095 0.00000 0.00000 -0.00006 -0.00007 3.13088 D3 -1.14512 0.00000 0.00000 -0.00006 -0.00006 -1.14517 D4 -1.25305 0.00000 0.00000 -0.00002 -0.00002 -1.25307 D5 1.02656 0.00000 0.00000 -0.00006 -0.00006 1.02649 D6 3.03368 0.00000 0.00000 -0.00006 -0.00006 3.03362 D7 2.95389 0.00000 0.00000 -0.00003 -0.00003 2.95387 D8 -1.04968 0.00000 0.00000 -0.00007 -0.00007 -1.04976 D9 0.95744 0.00000 0.00000 -0.00006 -0.00006 0.95737 D10 -1.29277 0.00000 0.00000 -0.00016 -0.00016 -1.29293 D11 2.97311 0.00000 0.00000 -0.00016 -0.00015 2.97296 D12 0.79243 0.00000 0.00000 -0.00014 -0.00014 0.79229 D13 2.72460 0.00000 0.00000 -0.00013 -0.00012 2.72447 D14 0.70729 0.00000 0.00000 -0.00012 -0.00012 0.70718 D15 -1.47339 0.00000 0.00000 -0.00011 -0.00011 -1.47349 D16 0.65991 0.00000 0.00000 -0.00015 -0.00014 0.65977 D17 -1.35739 0.00000 0.00000 -0.00014 -0.00014 -1.35753 D18 2.74512 0.00000 0.00000 -0.00013 -0.00013 2.74499 D19 -1.18273 0.00000 -0.00001 -0.00017 -0.00018 -1.18291 D20 3.01638 0.00000 -0.00001 -0.00016 -0.00017 3.01621 D21 0.91783 0.00000 -0.00001 -0.00016 -0.00016 0.91767 D22 1.09295 0.00000 -0.00001 -0.00020 -0.00020 1.09274 D23 -0.99113 0.00000 -0.00001 -0.00018 -0.00019 -0.99132 D24 -3.08968 0.00000 -0.00001 -0.00018 -0.00019 -3.08986 D25 -3.13505 0.00000 -0.00001 -0.00017 -0.00017 -3.13522 D26 1.06406 0.00000 -0.00001 -0.00015 -0.00016 1.06390 D27 -1.03448 0.00000 -0.00001 -0.00015 -0.00016 -1.03464 D28 3.12256 0.00000 -0.00001 -0.00005 -0.00006 3.12251 D29 1.04099 0.00000 -0.00001 -0.00007 -0.00008 1.04091 D30 -1.09441 0.00000 0.00000 -0.00006 -0.00007 -1.09448 D31 -0.97088 0.00000 0.00000 -0.00002 -0.00002 -0.97091 D32 -3.09323 0.00000 0.00000 -0.00004 -0.00004 -3.09327 D33 1.06781 0.00000 0.00000 -0.00001 -0.00001 1.06779 D34 1.12672 0.00000 0.00000 -0.00001 0.00000 1.12671 D35 -0.99563 0.00000 0.00000 -0.00003 -0.00002 -0.99565 D36 -3.11778 0.00000 0.00000 0.00000 0.00000 -3.11777 D37 3.13273 0.00000 0.00000 -0.00002 -0.00002 3.13271 D38 1.01038 0.00000 0.00000 -0.00004 -0.00004 1.01035 D39 -1.11176 0.00000 0.00000 -0.00001 -0.00001 -1.11177 D40 1.09911 0.00000 0.00000 -0.00007 -0.00007 1.09903 D41 -0.99386 0.00000 0.00000 -0.00006 -0.00006 -0.99392 D42 -3.09411 0.00000 0.00000 -0.00006 -0.00007 -3.09418 D43 -1.02965 0.00000 -0.00001 -0.00009 -0.00010 -1.02975 D44 -3.12261 0.00000 0.00000 -0.00008 -0.00009 -3.12270 D45 1.06032 0.00000 -0.00001 -0.00009 -0.00010 1.06022 D46 -3.11432 0.00000 0.00000 -0.00007 -0.00007 -3.11439 D47 1.07590 0.00000 0.00000 -0.00006 -0.00006 1.07584 D48 -1.02436 0.00000 0.00000 -0.00007 -0.00007 -1.02443 D49 -3.03344 0.00000 0.00001 -0.00001 0.00000 -3.03344 D50 -0.97033 0.00000 0.00001 0.00002 0.00003 -0.97030 D51 1.12956 0.00000 0.00001 0.00000 0.00001 1.12957 D52 1.92745 0.00000 0.00002 0.00006 0.00008 1.92753 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000489 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-2.432741D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5171 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5331 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5176 -DE/DX = 0.0 ! ! R7 R(5,19) 1.484 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0914 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0903 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5232 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0949 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5182 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4262 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0902 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0874 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0871 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0882 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0899 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2977 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9622 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7775 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6056 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.3628 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.1666 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.8449 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0105 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.3498 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.2167 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.415 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.7904 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.5606 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.5056 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5813 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.2176 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.13 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8151 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.2415 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3445 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.1198 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.2839 -DE/DX = 0.0 ! ! A21 A(6,9,21) 106.3893 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.4879 -DE/DX = 0.0 ! ! A23 A(10,9,21) 108.0122 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.4601 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.081 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.322 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.494 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6652 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.439 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.7875 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.6367 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.1669 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.3058 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5583 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.2532 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8868 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.2868 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.2119 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.2807 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 48.7783 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.3901 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -65.6103 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -71.7945 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.8173 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 173.8169 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 169.2457 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.1425 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.8571 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -74.0704 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 170.3466 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 45.4028 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 156.108 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 40.525 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -84.4188 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 37.8103 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -77.7727 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 157.2835 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -67.7655 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.8257 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 52.5878 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 62.6212 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -56.7876 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -177.0255 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -179.6249 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 60.9663 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -59.2716 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 178.9097 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 59.6442 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -62.705 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -55.6276 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -177.2291 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 61.1808 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 64.5561 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -57.0454 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -178.6355 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 179.4922 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 57.8908 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -63.6993 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 62.9741 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -56.9439 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -177.2796 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -58.9945 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -178.9125 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 60.7518 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -178.4376 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 61.6445 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -58.6913 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -173.8033 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -55.596 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 64.719 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) 110.4348 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.907662 -0.388272 2.330437 2 6 0 -0.991682 -1.072851 1.486489 3 1 0 -0.097767 -1.693160 1.448059 4 1 0 -1.849549 -1.723328 1.650796 5 6 0 -1.153313 -0.320807 0.178819 6 6 0 -0.128126 0.804062 -0.005962 7 1 0 -0.416162 1.624300 0.653932 8 1 0 -0.191229 1.183082 -1.026266 9 6 0 1.323672 0.481785 0.323691 10 1 0 1.402894 0.108192 1.349776 11 6 0 2.210296 1.703211 0.159523 12 1 0 1.910835 2.480336 0.862854 13 1 0 2.126951 2.098202 -0.853140 14 1 0 3.249710 1.447702 0.351328 15 6 0 -1.257331 -1.255952 -1.011848 16 1 0 -0.306743 -1.760932 -1.163899 17 1 0 -1.498088 -0.692768 -1.911295 18 1 0 -2.036091 -1.999360 -0.842033 19 8 0 -2.474058 0.334282 0.348649 20 8 0 -2.816989 1.067911 -0.665298 21 8 0 1.713294 -0.568286 -0.559288 22 8 0 3.019033 -1.000263 -0.188480 23 1 0 2.833787 -1.874254 0.168684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089934 0.000000 3 H 1.771229 1.088735 0.000000 4 H 1.769587 1.089060 1.763732 0.000000 5 C 2.166647 1.517135 2.146742 2.149076 0.000000 6 C 2.736439 2.548714 2.889847 3.477908 1.533129 7 H 2.665086 2.880798 3.426011 3.775572 2.133674 8 H 3.774902 3.470432 3.795232 4.285312 2.153953 9 C 3.124561 3.021565 2.831091 4.085714 2.607795 10 H 2.558680 2.673490 2.346596 3.744792 2.844184 11 C 4.336914 4.440723 4.303813 5.517916 3.925670 12 H 4.280961 4.630190 4.668512 5.694921 4.207530 13 H 5.052385 5.025467 4.961785 6.056925 4.204364 14 H 4.956956 5.062726 4.719474 6.143817 4.748052 15 C 3.470736 2.519084 2.754429 2.767460 1.517565 16 H 3.802063 2.822615 2.621180 3.210011 2.143252 17 H 4.293439 3.456277 3.774512 3.724792 2.150767 18 H 3.732764 2.715000 3.015854 2.514993 2.153828 19 O 2.627388 2.339260 3.311492 2.513833 1.484031 20 O 3.839327 3.541863 4.414064 3.753831 2.325701 21 O 3.905422 3.428802 2.928263 4.348843 2.970435 22 O 4.705147 4.347025 3.587869 5.254412 4.243235 23 H 4.569438 4.124691 3.203686 4.914577 4.279050 6 7 8 9 10 6 C 0.000000 7 H 1.091427 0.000000 8 H 1.090256 1.751666 0.000000 9 C 1.523236 2.107468 2.146888 0.000000 10 H 2.160158 2.468146 3.056500 1.094851 0.000000 11 C 2.510790 2.673751 2.728361 1.518201 2.147716 12 H 2.778865 2.488244 3.109713 2.151665 2.474300 13 H 2.734572 2.993873 2.498275 2.154761 3.055689 14 H 3.457124 3.682577 3.715892 2.154851 2.490365 15 C 2.555498 3.431944 2.661892 3.385996 3.809850 16 H 2.819914 3.843992 2.949492 3.146578 3.568620 17 H 2.783450 3.622121 2.451524 3.786432 4.437547 18 H 3.492638 4.241814 3.683122 4.336242 4.590471 19 O 2.418644 2.447913 2.796812 3.800675 4.010502 20 O 2.781066 2.795337 2.652956 4.297292 4.773783 21 O 2.362273 3.288452 2.629176 1.426221 2.049023 22 O 3.632287 4.404378 3.971733 2.309336 2.491347 23 H 3.997100 4.799741 4.463847 2.802747 2.715239 11 12 13 14 15 11 C 0.000000 12 H 1.090080 0.000000 13 H 1.090161 1.771261 0.000000 14 H 1.087408 1.766516 1.770446 0.000000 15 C 4.706718 5.245153 4.767484 5.429679 0.000000 16 H 4.481876 5.197473 4.573003 5.023903 1.087079 17 H 4.876588 5.420816 4.695755 5.678262 1.088184 18 H 5.722232 6.209068 5.841323 6.422308 1.089935 19 O 4.883943 4.908893 5.071981 5.831057 2.420789 20 O 5.133958 5.165511 5.053645 6.163003 2.820101 21 O 2.433803 3.369808 2.714336 2.693326 3.082581 22 O 2.843225 3.801049 3.292122 2.517367 4.362407 23 H 3.631402 4.505126 4.162228 3.352871 4.302697 16 17 18 19 20 16 H 0.000000 17 H 1.766034 0.000000 18 H 1.775130 1.771990 0.000000 19 O 3.372680 2.667339 2.656204 0.000000 20 O 3.814746 2.528241 3.170046 1.297653 0.000000 21 O 2.422500 3.486601 4.023158 4.378686 4.817867 22 O 3.548358 4.844277 5.194189 5.678341 6.209980 23 H 3.413437 4.948470 4.975229 5.751802 6.425195 21 22 23 21 O 0.000000 22 O 1.424450 0.000000 23 H 1.868422 0.962155 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 -0.893075 -0.441827 2.308500 2 6 0 -0.975465 -1.107464 1.449376 3 1 0 -0.077280 -1.720223 1.393385 4 1 0 -1.827999 -1.767749 1.601898 5 6 0 -1.147571 -0.326824 0.159927 6 6 0 -0.131205 0.809400 -0.002794 7 1 0 -0.422548 1.612176 0.676826 8 1 0 -0.200993 1.211249 -1.013885 9 6 0 1.324138 0.490196 0.313963 10 1 0 1.410029 0.093757 1.330899 11 6 0 2.201334 1.721470 0.174582 12 1 0 1.899044 2.480067 0.896680 13 1 0 2.111220 2.138964 -0.828428 14 1 0 3.243292 1.469183 0.356597 15 6 0 -1.249509 -1.235149 -1.051500 16 1 0 -0.295922 -1.729595 -1.218644 17 1 0 -1.497796 -0.653250 -1.936877 18 1 0 -2.022250 -1.987890 -0.895900 19 8 0 -2.472309 0.314592 0.349670 20 8 0 -2.824435 1.068772 -0.645882 21 8 0 1.717845 -0.536494 -0.594336 22 8 0 3.028081 -0.967369 -0.238409 23 1 0 2.850499 -1.850643 0.099281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1970043 0.7642078 0.6842387 ********************************************************************** 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 -- -19.36642 -19.32192 -19.31984 -19.31672 -10.36631 Alpha occ. eigenvalues -- -10.35435 -10.30013 -10.29289 -10.28020 -10.28019 Alpha occ. eigenvalues -- -1.30278 -1.24641 -1.03276 -0.99273 -0.89374 Alpha occ. eigenvalues -- -0.86152 -0.80802 -0.80199 -0.71386 -0.66675 Alpha occ. eigenvalues -- -0.63431 -0.61289 -0.59974 -0.59539 -0.58179 Alpha occ. eigenvalues -- -0.54583 -0.53596 -0.51978 -0.50591 -0.49695 Alpha occ. eigenvalues -- -0.49044 -0.47797 -0.47353 -0.46580 -0.44401 Alpha occ. eigenvalues -- -0.43350 -0.42690 -0.39800 -0.36710 -0.36023 Alpha occ. eigenvalues -- -0.35715 Alpha virt. eigenvalues -- 0.02417 0.03391 0.03736 0.03908 0.05192 Alpha virt. eigenvalues -- 0.05231 0.05609 0.06054 0.06471 0.07472 Alpha virt. eigenvalues -- 0.07746 0.07962 0.09000 0.09687 0.09764 Alpha virt. eigenvalues -- 0.10735 0.11077 0.11381 0.12006 0.12438 Alpha virt. eigenvalues -- 0.12663 0.12997 0.13527 0.13754 0.14309 Alpha virt. eigenvalues -- 0.14425 0.14947 0.15259 0.15749 0.15947 Alpha virt. eigenvalues -- 0.16741 0.16894 0.17382 0.18227 0.18263 Alpha virt. eigenvalues -- 0.18520 0.19001 0.19957 0.20304 0.20783 Alpha virt. eigenvalues -- 0.21304 0.22038 0.22306 0.22629 0.23089 Alpha virt. eigenvalues -- 0.23372 0.24157 0.24287 0.24951 0.25446 Alpha virt. eigenvalues -- 0.25948 0.26617 0.27004 0.27381 0.27531 Alpha virt. eigenvalues -- 0.28139 0.28410 0.28659 0.29132 0.29332 Alpha virt. eigenvalues -- 0.29927 0.30473 0.30928 0.31368 0.32213 Alpha virt. eigenvalues -- 0.32497 0.32835 0.33498 0.34204 0.34383 Alpha virt. eigenvalues -- 0.34462 0.35154 0.35860 0.36278 0.36445 Alpha virt. eigenvalues -- 0.37057 0.37718 0.37805 0.38262 0.38788 Alpha virt. eigenvalues -- 0.39554 0.39668 0.40106 0.40437 0.40476 Alpha virt. eigenvalues -- 0.41149 0.41469 0.42076 0.42233 0.42951 Alpha virt. eigenvalues -- 0.43173 0.43567 0.44121 0.44462 0.44721 Alpha virt. eigenvalues -- 0.44966 0.45513 0.46233 0.46528 0.47122 Alpha virt. eigenvalues -- 0.47209 0.47410 0.48109 0.48944 0.49345 Alpha virt. eigenvalues -- 0.49893 0.50489 0.50713 0.51286 0.51601 Alpha virt. eigenvalues -- 0.51960 0.52465 0.53321 0.53684 0.53790 Alpha virt. eigenvalues -- 0.54369 0.55217 0.55550 0.56001 0.56386 Alpha virt. eigenvalues -- 0.56829 0.57454 0.57608 0.58544 0.59163 Alpha virt. eigenvalues -- 0.59730 0.60445 0.60529 0.61631 0.62009 Alpha virt. eigenvalues -- 0.62471 0.62756 0.63691 0.63880 0.65010 Alpha virt. eigenvalues -- 0.65652 0.66071 0.67118 0.67699 0.68635 Alpha virt. eigenvalues -- 0.69022 0.69342 0.70026 0.70900 0.71867 Alpha virt. eigenvalues -- 0.72220 0.72463 0.73285 0.73926 0.74292 Alpha virt. eigenvalues -- 0.74900 0.75690 0.76253 0.76580 0.77469 Alpha virt. eigenvalues -- 0.77983 0.78207 0.78435 0.79299 0.80290 Alpha virt. eigenvalues -- 0.80938 0.81454 0.81991 0.82389 0.82720 Alpha virt. eigenvalues -- 0.83805 0.84229 0.85017 0.85568 0.86214 Alpha virt. eigenvalues -- 0.86839 0.87269 0.87682 0.88274 0.88642 Alpha virt. eigenvalues -- 0.88937 0.90227 0.90808 0.90914 0.91615 Alpha virt. eigenvalues -- 0.92398 0.92588 0.92827 0.93290 0.93906 Alpha virt. eigenvalues -- 0.94379 0.94634 0.95688 0.96436 0.96743 Alpha virt. eigenvalues -- 0.97144 0.97371 0.98509 0.99498 0.99640 Alpha virt. eigenvalues -- 1.00423 1.00640 1.01340 1.02168 1.02930 Alpha virt. eigenvalues -- 1.03233 1.03463 1.03981 1.04273 1.04529 Alpha virt. eigenvalues -- 1.05205 1.06173 1.06395 1.07615 1.08312 Alpha virt. eigenvalues -- 1.08853 1.09520 1.10138 1.10556 1.10813 Alpha virt. eigenvalues -- 1.11437 1.12233 1.13414 1.13579 1.14812 Alpha virt. eigenvalues -- 1.15349 1.15998 1.16547 1.17317 1.17980 Alpha virt. eigenvalues -- 1.18074 1.18910 1.19933 1.20098 1.20793 Alpha virt. eigenvalues -- 1.21112 1.21646 1.23555 1.24236 1.24382 Alpha virt. eigenvalues -- 1.25756 1.25914 1.26373 1.26644 1.26839 Alpha virt. eigenvalues -- 1.27418 1.28949 1.29724 1.30508 1.31445 Alpha virt. eigenvalues -- 1.32219 1.32689 1.34361 1.34742 1.35390 Alpha virt. eigenvalues -- 1.36322 1.37085 1.37702 1.38053 1.38569 Alpha virt. eigenvalues -- 1.39139 1.40194 1.40843 1.41052 1.41580 Alpha virt. eigenvalues -- 1.42792 1.43180 1.43842 1.44426 1.45424 Alpha virt. eigenvalues -- 1.46137 1.46315 1.46769 1.47778 1.48636 Alpha virt. eigenvalues -- 1.49268 1.49885 1.50323 1.51760 1.52246 Alpha virt. eigenvalues -- 1.52548 1.53474 1.54211 1.55285 1.55842 Alpha virt. eigenvalues -- 1.56575 1.56786 1.57553 1.58513 1.59095 Alpha virt. eigenvalues -- 1.59817 1.60870 1.61451 1.61957 1.62389 Alpha virt. eigenvalues -- 1.63042 1.63421 1.63767 1.64587 1.65230 Alpha virt. eigenvalues -- 1.65935 1.66285 1.66853 1.67396 1.68354 Alpha virt. eigenvalues -- 1.68819 1.69723 1.69822 1.71207 1.71602 Alpha virt. eigenvalues -- 1.71979 1.73209 1.73814 1.75098 1.75285 Alpha virt. eigenvalues -- 1.75615 1.76653 1.77615 1.77893 1.78758 Alpha virt. eigenvalues -- 1.78942 1.79944 1.80925 1.81332 1.81731 Alpha virt. eigenvalues -- 1.82543 1.84467 1.84711 1.85155 1.85711 Alpha virt. eigenvalues -- 1.86597 1.88010 1.89135 1.89669 1.90209 Alpha virt. eigenvalues -- 1.92067 1.92218 1.92875 1.93305 1.94409 Alpha virt. eigenvalues -- 1.95832 1.96636 1.97298 1.98939 1.99150 Alpha virt. eigenvalues -- 1.99891 2.00518 2.01053 2.02624 2.03895 Alpha virt. eigenvalues -- 2.04254 2.04531 2.06240 2.06459 2.07609 Alpha virt. eigenvalues -- 2.08410 2.08907 2.09658 2.10963 2.11768 Alpha virt. eigenvalues -- 2.12894 2.13671 2.14124 2.15592 2.15860 Alpha virt. eigenvalues -- 2.16613 2.17649 2.19484 2.20095 2.20777 Alpha virt. eigenvalues -- 2.21300 2.22171 2.22443 2.23277 2.24263 Alpha virt. eigenvalues -- 2.25463 2.26654 2.27968 2.29241 2.30049 Alpha virt. eigenvalues -- 2.30404 2.31793 2.32542 2.33328 2.35073 Alpha virt. eigenvalues -- 2.35723 2.35943 2.36687 2.37152 2.39102 Alpha virt. eigenvalues -- 2.39293 2.41756 2.42372 2.43426 2.43702 Alpha virt. eigenvalues -- 2.44697 2.46101 2.47672 2.49410 2.50671 Alpha virt. eigenvalues -- 2.53049 2.53226 2.54593 2.55561 2.56439 Alpha virt. eigenvalues -- 2.57331 2.60696 2.61467 2.62740 2.64568 Alpha virt. eigenvalues -- 2.65841 2.67332 2.68047 2.69688 2.70943 Alpha virt. eigenvalues -- 2.71915 2.72712 2.74459 2.75016 2.76023 Alpha virt. eigenvalues -- 2.77456 2.80403 2.80980 2.84381 2.87316 Alpha virt. eigenvalues -- 2.88589 2.89549 2.91800 2.94261 2.96236 Alpha virt. eigenvalues -- 2.96891 2.99613 3.01647 3.02768 3.04284 Alpha virt. eigenvalues -- 3.05005 3.06720 3.09515 3.10284 3.14636 Alpha virt. eigenvalues -- 3.16345 3.18690 3.20219 3.21841 3.25273 Alpha virt. eigenvalues -- 3.25556 3.26538 3.28834 3.31818 3.32012 Alpha virt. eigenvalues -- 3.33255 3.34604 3.35247 3.36338 3.37887 Alpha virt. eigenvalues -- 3.39695 3.41465 3.41686 3.41849 3.44569 Alpha virt. eigenvalues -- 3.45111 3.47023 3.47847 3.49865 3.50321 Alpha virt. eigenvalues -- 3.51237 3.52269 3.53259 3.54016 3.54717 Alpha virt. eigenvalues -- 3.56224 3.57800 3.58443 3.59226 3.59992 Alpha virt. eigenvalues -- 3.60631 3.61103 3.63094 3.64346 3.65662 Alpha virt. eigenvalues -- 3.66738 3.68560 3.68825 3.70182 3.70349 Alpha virt. eigenvalues -- 3.71004 3.71902 3.72050 3.73586 3.75450 Alpha virt. eigenvalues -- 3.76291 3.76731 3.78063 3.79428 3.80436 Alpha virt. eigenvalues -- 3.81038 3.81657 3.82772 3.83453 3.84925 Alpha virt. eigenvalues -- 3.87773 3.89399 3.89740 3.91515 3.92268 Alpha virt. eigenvalues -- 3.93318 3.94043 3.94915 3.96915 3.97169 Alpha virt. eigenvalues -- 3.99014 4.00270 4.01666 4.03056 4.03283 Alpha virt. eigenvalues -- 4.04272 4.04582 4.06801 4.07203 4.07761 Alpha virt. eigenvalues -- 4.09918 4.10180 4.10831 4.12312 4.13349 Alpha virt. eigenvalues -- 4.14417 4.14936 4.16701 4.17475 4.18590 Alpha virt. eigenvalues -- 4.20847 4.21463 4.22217 4.23536 4.24808 Alpha virt. eigenvalues -- 4.26357 4.27198 4.29674 4.30286 4.32140 Alpha virt. eigenvalues -- 4.33561 4.34654 4.36155 4.37562 4.38500 Alpha virt. eigenvalues -- 4.40670 4.42491 4.44332 4.45456 4.46915 Alpha virt. eigenvalues -- 4.48494 4.48744 4.50295 4.51655 4.52715 Alpha virt. eigenvalues -- 4.54000 4.55886 4.56833 4.57852 4.58907 Alpha virt. eigenvalues -- 4.59086 4.61170 4.62225 4.63037 4.64448 Alpha virt. eigenvalues -- 4.65029 4.66715 4.67413 4.68361 4.70045 Alpha virt. eigenvalues -- 4.70243 4.72164 4.73556 4.75289 4.76917 Alpha virt. eigenvalues -- 4.78550 4.78886 4.81890 4.83394 4.84500 Alpha virt. eigenvalues -- 4.85794 4.86986 4.88491 4.89077 4.90743 Alpha virt. eigenvalues -- 4.91938 4.93209 4.96001 4.98190 4.98825 Alpha virt. eigenvalues -- 5.00899 5.03164 5.03921 5.05614 5.06545 Alpha virt. eigenvalues -- 5.07484 5.08688 5.09879 5.11386 5.13532 Alpha virt. eigenvalues -- 5.14136 5.15668 5.16767 5.17287 5.18236 Alpha virt. eigenvalues -- 5.19108 5.21421 5.21994 5.25010 5.25941 Alpha virt. eigenvalues -- 5.27046 5.28036 5.29089 5.29996 5.31837 Alpha virt. eigenvalues -- 5.32667 5.34183 5.35064 5.36395 5.39885 Alpha virt. eigenvalues -- 5.41067 5.42535 5.46138 5.47221 5.49341 Alpha virt. eigenvalues -- 5.51053 5.51828 5.53437 5.55183 5.56434 Alpha virt. eigenvalues -- 5.60398 5.61027 5.64414 5.66667 5.68553 Alpha virt. eigenvalues -- 5.71052 5.77374 5.79691 5.82599 5.84488 Alpha virt. eigenvalues -- 5.85490 5.88299 5.90003 5.90995 5.93953 Alpha virt. eigenvalues -- 5.95418 5.95881 5.98472 6.00789 6.02171 Alpha virt. eigenvalues -- 6.04271 6.06174 6.08519 6.11332 6.13393 Alpha virt. eigenvalues -- 6.15567 6.16496 6.25258 6.28634 6.31066 Alpha virt. eigenvalues -- 6.31551 6.33412 6.36704 6.38960 6.46383 Alpha virt. eigenvalues -- 6.47965 6.51340 6.53369 6.55741 6.57463 Alpha virt. eigenvalues -- 6.59923 6.61020 6.64568 6.65967 6.66873 Alpha virt. eigenvalues -- 6.68661 6.69588 6.71247 6.73445 6.75030 Alpha virt. eigenvalues -- 6.76430 6.81452 6.83239 6.84944 6.87227 Alpha virt. eigenvalues -- 6.92339 6.93654 6.94803 6.95876 7.00629 Alpha virt. eigenvalues -- 7.01124 7.05203 7.07477 7.11555 7.15343 Alpha virt. eigenvalues -- 7.20533 7.20662 7.24392 7.27986 7.29873 Alpha virt. eigenvalues -- 7.35413 7.36844 7.43323 7.49330 7.52262 Alpha virt. eigenvalues -- 7.61332 7.75129 7.82786 7.87533 8.03381 Alpha virt. eigenvalues -- 8.22826 8.39966 8.41081 13.79504 15.20804 Alpha virt. eigenvalues -- 15.77294 15.85617 17.67818 17.85489 18.05790 Alpha virt. eigenvalues -- 18.16527 18.74743 19.88621 Beta occ. eigenvalues -- -19.35735 -19.32192 -19.31984 -19.30000 -10.36665 Beta occ. eigenvalues -- -10.35437 -10.29995 -10.29290 -10.28019 -10.27999 Beta occ. eigenvalues -- -1.27410 -1.24641 -1.03248 -0.97182 -0.88301 Beta occ. eigenvalues -- -0.85093 -0.80728 -0.80109 -0.71122 -0.65925 Beta occ. eigenvalues -- -0.63423 -0.60577 -0.59465 -0.57768 -0.56558 Beta occ. eigenvalues -- -0.53490 -0.52037 -0.50802 -0.50516 -0.49459 Beta occ. eigenvalues -- -0.48560 -0.47316 -0.46708 -0.46352 -0.44112 Beta occ. eigenvalues -- -0.42846 -0.41957 -0.39737 -0.36521 -0.34151 Beta virt. eigenvalues -- -0.02601 0.02417 0.03399 0.03731 0.03937 Beta virt. eigenvalues -- 0.05213 0.05239 0.05645 0.06041 0.06508 Beta virt. eigenvalues -- 0.07479 0.07792 0.08000 0.09039 0.09698 Beta virt. eigenvalues -- 0.09782 0.10743 0.11114 0.11405 0.12005 Beta virt. eigenvalues -- 0.12466 0.12672 0.13155 0.13574 0.13776 Beta virt. eigenvalues -- 0.14331 0.14475 0.14958 0.15333 0.15773 Beta virt. eigenvalues -- 0.16064 0.16788 0.16983 0.17453 0.18294 Beta virt. eigenvalues -- 0.18364 0.18577 0.19015 0.19964 0.20335 Beta virt. eigenvalues -- 0.20914 0.21399 0.22256 0.22403 0.22910 Beta virt. eigenvalues -- 0.23104 0.23407 0.24223 0.24416 0.25042 Beta virt. eigenvalues -- 0.25589 0.26058 0.26767 0.27102 0.27535 Beta virt. eigenvalues -- 0.27600 0.28252 0.28470 0.28794 0.29362 Beta virt. eigenvalues -- 0.29538 0.30150 0.30514 0.30976 0.31392 Beta virt. eigenvalues -- 0.32284 0.32525 0.32867 0.33572 0.34266 Beta virt. eigenvalues -- 0.34418 0.34508 0.35145 0.35884 0.36294 Beta virt. eigenvalues -- 0.36458 0.37077 0.37757 0.37835 0.38310 Beta virt. eigenvalues -- 0.38827 0.39591 0.39755 0.40110 0.40444 Beta virt. eigenvalues -- 0.40485 0.41174 0.41500 0.42112 0.42276 Beta virt. eigenvalues -- 0.42976 0.43214 0.43598 0.44159 0.44533 Beta virt. eigenvalues -- 0.44727 0.44991 0.45545 0.46245 0.46543 Beta virt. eigenvalues -- 0.47149 0.47216 0.47473 0.48125 0.48959 Beta virt. eigenvalues -- 0.49370 0.49921 0.50486 0.50748 0.51346 Beta virt. eigenvalues -- 0.51617 0.51998 0.52489 0.53352 0.53700 Beta virt. eigenvalues -- 0.53820 0.54395 0.55226 0.55568 0.56034 Beta virt. eigenvalues -- 0.56403 0.56856 0.57489 0.57627 0.58564 Beta virt. eigenvalues -- 0.59191 0.59755 0.60464 0.60629 0.61651 Beta virt. eigenvalues -- 0.62072 0.62481 0.62795 0.63736 0.63964 Beta virt. eigenvalues -- 0.65037 0.65729 0.66099 0.67172 0.67785 Beta virt. eigenvalues -- 0.68660 0.69043 0.69441 0.70212 0.70972 Beta virt. eigenvalues -- 0.71897 0.72259 0.72550 0.73317 0.73962 Beta virt. eigenvalues -- 0.74372 0.74915 0.75734 0.76306 0.76591 Beta virt. eigenvalues -- 0.77541 0.78070 0.78351 0.78492 0.79346 Beta virt. eigenvalues -- 0.80441 0.80945 0.81626 0.82033 0.82478 Beta virt. eigenvalues -- 0.82867 0.83836 0.84293 0.85081 0.85648 Beta virt. eigenvalues -- 0.86252 0.86875 0.87316 0.87711 0.88290 Beta virt. eigenvalues -- 0.88722 0.89009 0.90254 0.90889 0.91173 Beta virt. eigenvalues -- 0.91649 0.92476 0.92624 0.92884 0.93329 Beta virt. eigenvalues -- 0.93980 0.94406 0.94684 0.95801 0.96477 Beta virt. eigenvalues -- 0.96757 0.97275 0.97421 0.98582 0.99523 Beta virt. eigenvalues -- 0.99745 1.00468 1.00659 1.01408 1.02215 Beta virt. eigenvalues -- 1.02979 1.03316 1.03501 1.04017 1.04424 Beta virt. eigenvalues -- 1.04577 1.05255 1.06192 1.06531 1.07671 Beta virt. eigenvalues -- 1.08377 1.08912 1.09616 1.10257 1.10618 Beta virt. eigenvalues -- 1.10855 1.11519 1.12278 1.13431 1.13605 Beta virt. eigenvalues -- 1.14867 1.15367 1.16042 1.16583 1.17338 Beta virt. eigenvalues -- 1.17992 1.18124 1.18930 1.19953 1.20140 Beta virt. eigenvalues -- 1.20831 1.21222 1.21701 1.23609 1.24256 Beta virt. eigenvalues -- 1.24396 1.25801 1.25936 1.26396 1.26790 Beta virt. eigenvalues -- 1.26860 1.27453 1.28995 1.29760 1.30533 Beta virt. eigenvalues -- 1.31488 1.32251 1.32825 1.34384 1.34781 Beta virt. eigenvalues -- 1.35410 1.36408 1.37090 1.37734 1.38120 Beta virt. eigenvalues -- 1.38692 1.39184 1.40208 1.40864 1.41111 Beta virt. eigenvalues -- 1.41781 1.42837 1.43352 1.43891 1.44521 Beta virt. eigenvalues -- 1.45639 1.46167 1.46484 1.47055 1.47972 Beta virt. eigenvalues -- 1.48673 1.49345 1.49944 1.50439 1.51794 Beta virt. eigenvalues -- 1.52355 1.52598 1.53508 1.54265 1.55322 Beta virt. eigenvalues -- 1.55879 1.56628 1.56877 1.57641 1.58610 Beta virt. eigenvalues -- 1.59155 1.59913 1.60942 1.61480 1.62017 Beta virt. eigenvalues -- 1.62435 1.63084 1.63511 1.63816 1.64640 Beta virt. eigenvalues -- 1.65261 1.65964 1.66343 1.66900 1.67439 Beta virt. eigenvalues -- 1.68397 1.68866 1.69787 1.69887 1.71311 Beta virt. eigenvalues -- 1.71659 1.72089 1.73248 1.73877 1.75165 Beta virt. eigenvalues -- 1.75328 1.75672 1.76719 1.77675 1.77983 Beta virt. eigenvalues -- 1.78820 1.79036 1.80128 1.81039 1.81379 Beta virt. eigenvalues -- 1.81869 1.82580 1.84511 1.84838 1.85195 Beta virt. eigenvalues -- 1.85776 1.86656 1.88125 1.89188 1.89740 Beta virt. eigenvalues -- 1.90294 1.92163 1.92288 1.92938 1.93339 Beta virt. eigenvalues -- 1.94549 1.95943 1.96784 1.97439 1.99065 Beta virt. eigenvalues -- 1.99290 2.00033 2.00781 2.01146 2.02712 Beta virt. eigenvalues -- 2.04041 2.04425 2.04734 2.06541 2.06558 Beta virt. eigenvalues -- 2.07682 2.08494 2.09072 2.09837 2.11098 Beta virt. eigenvalues -- 2.11850 2.13183 2.13765 2.14382 2.16016 Beta virt. eigenvalues -- 2.16056 2.16908 2.17764 2.19684 2.20246 Beta virt. eigenvalues -- 2.21143 2.21743 2.22254 2.22803 2.23565 Beta virt. eigenvalues -- 2.24657 2.25959 2.26968 2.28304 2.29628 Beta virt. eigenvalues -- 2.30310 2.30620 2.31906 2.32819 2.33630 Beta virt. eigenvalues -- 2.35356 2.35962 2.36411 2.36871 2.37289 Beta virt. eigenvalues -- 2.39404 2.39512 2.42121 2.42624 2.43539 Beta virt. eigenvalues -- 2.43886 2.44891 2.46479 2.47805 2.49575 Beta virt. eigenvalues -- 2.50915 2.53186 2.53463 2.54757 2.55695 Beta virt. eigenvalues -- 2.56556 2.57723 2.60793 2.61842 2.63092 Beta virt. eigenvalues -- 2.64883 2.66018 2.67388 2.68500 2.69805 Beta virt. eigenvalues -- 2.71416 2.72083 2.73025 2.74561 2.75156 Beta virt. eigenvalues -- 2.76107 2.77794 2.80512 2.81271 2.84578 Beta virt. eigenvalues -- 2.87506 2.88677 2.89604 2.92028 2.94416 Beta virt. eigenvalues -- 2.96446 2.97115 2.99750 3.01898 3.03177 Beta virt. eigenvalues -- 3.04457 3.05217 3.06936 3.09706 3.10454 Beta virt. eigenvalues -- 3.14974 3.16390 3.18857 3.20759 3.21941 Beta virt. eigenvalues -- 3.25450 3.25756 3.26845 3.29173 3.31897 Beta virt. eigenvalues -- 3.32080 3.33569 3.34779 3.35439 3.36828 Beta virt. eigenvalues -- 3.37961 3.39758 3.41730 3.41757 3.41946 Beta virt. eigenvalues -- 3.44755 3.45150 3.47136 3.47910 3.49946 Beta virt. eigenvalues -- 3.50368 3.51382 3.52413 3.53355 3.54211 Beta virt. eigenvalues -- 3.54746 3.56289 3.57908 3.58502 3.59273 Beta virt. eigenvalues -- 3.60126 3.60704 3.61145 3.63181 3.64400 Beta virt. eigenvalues -- 3.65723 3.66819 3.68611 3.68863 3.70257 Beta virt. eigenvalues -- 3.70411 3.71027 3.71954 3.72092 3.73622 Beta virt. eigenvalues -- 3.75516 3.76328 3.76770 3.78103 3.79480 Beta virt. eigenvalues -- 3.80491 3.81083 3.81719 3.82824 3.83524 Beta virt. eigenvalues -- 3.84976 3.87837 3.89472 3.89770 3.91543 Beta virt. eigenvalues -- 3.92317 3.93352 3.94090 3.94958 3.96962 Beta virt. eigenvalues -- 3.97302 3.99052 4.00369 4.01752 4.03123 Beta virt. eigenvalues -- 4.03349 4.04324 4.04631 4.06893 4.07302 Beta virt. eigenvalues -- 4.07855 4.09956 4.10301 4.10960 4.12360 Beta virt. eigenvalues -- 4.13440 4.14492 4.15044 4.16754 4.17585 Beta virt. eigenvalues -- 4.18644 4.20920 4.21545 4.22271 4.23606 Beta virt. eigenvalues -- 4.24993 4.26423 4.27278 4.29780 4.30356 Beta virt. eigenvalues -- 4.32194 4.33596 4.34756 4.36247 4.37645 Beta virt. eigenvalues -- 4.38661 4.40788 4.42527 4.44487 4.45566 Beta virt. eigenvalues -- 4.47066 4.48706 4.48916 4.50371 4.51760 Beta virt. eigenvalues -- 4.53187 4.54295 4.55962 4.56913 4.57888 Beta virt. eigenvalues -- 4.59146 4.59550 4.61588 4.62284 4.63066 Beta virt. eigenvalues -- 4.64477 4.65205 4.67078 4.67918 4.69536 Beta virt. eigenvalues -- 4.70073 4.70311 4.72412 4.74001 4.75582 Beta virt. eigenvalues -- 4.77070 4.78934 4.78989 4.82094 4.83521 Beta virt. eigenvalues -- 4.84824 4.85934 4.87081 4.88710 4.89260 Beta virt. eigenvalues -- 4.91336 4.92341 4.93258 4.96045 4.98270 Beta virt. eigenvalues -- 4.98903 5.00994 5.03342 5.04013 5.05693 Beta virt. eigenvalues -- 5.06563 5.07559 5.08747 5.09911 5.11425 Beta virt. eigenvalues -- 5.13625 5.14491 5.15705 5.16803 5.17309 Beta virt. eigenvalues -- 5.18351 5.19123 5.21504 5.22043 5.25073 Beta virt. eigenvalues -- 5.26035 5.27110 5.28065 5.29190 5.30083 Beta virt. eigenvalues -- 5.31864 5.32714 5.34200 5.35129 5.36422 Beta virt. eigenvalues -- 5.39937 5.41108 5.42573 5.46155 5.47261 Beta virt. eigenvalues -- 5.49430 5.51115 5.51869 5.53608 5.55210 Beta virt. eigenvalues -- 5.56455 5.60438 5.61073 5.64455 5.66740 Beta virt. eigenvalues -- 5.68636 5.71083 5.77712 5.80147 5.82811 Beta virt. eigenvalues -- 5.84667 5.85623 5.88572 5.90035 5.91241 Beta virt. eigenvalues -- 5.94088 5.95589 5.96420 5.98524 6.01022 Beta virt. eigenvalues -- 6.02613 6.05120 6.06721 6.08761 6.12496 Beta virt. eigenvalues -- 6.13991 6.15719 6.16584 6.26444 6.30691 Beta virt. eigenvalues -- 6.32713 6.33127 6.35330 6.37613 6.40114 Beta virt. eigenvalues -- 6.46553 6.48063 6.51675 6.54825 6.57466 Beta virt. eigenvalues -- 6.58494 6.60250 6.61639 6.65345 6.67255 Beta virt. eigenvalues -- 6.68138 6.69440 6.70558 6.71509 6.74262 Beta virt. eigenvalues -- 6.75431 6.77282 6.81843 6.85061 6.89053 Beta virt. eigenvalues -- 6.91403 6.92440 6.94580 6.95285 6.95973 Beta virt. eigenvalues -- 7.00715 7.05006 7.06331 7.09142 7.11602 Beta virt. eigenvalues -- 7.15448 7.22089 7.23722 7.25364 7.29117 Beta virt. eigenvalues -- 7.29923 7.36817 7.38362 7.44741 7.49425 Beta virt. eigenvalues -- 7.55276 7.61400 7.75137 7.83237 7.88157 Beta virt. eigenvalues -- 8.04658 8.22829 8.39974 8.42098 13.82298 Beta virt. eigenvalues -- 15.20807 15.78422 15.85890 17.67823 17.85486 Beta virt. eigenvalues -- 18.05787 18.16550 18.74765 19.88646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.432122 0.366438 -0.032723 -0.035981 0.060890 -0.089029 2 C 0.366438 6.776970 0.279296 0.552420 -0.689664 -0.016512 3 H -0.032723 0.279296 0.422248 -0.019428 -0.074967 0.043541 4 H -0.035981 0.552420 -0.019428 0.539908 -0.157040 0.037152 5 C 0.060890 -0.689664 -0.074967 -0.157040 7.794721 -0.778843 6 C -0.089029 -0.016512 0.043541 0.037152 -0.778843 6.875516 7 H -0.036698 -0.039084 0.015375 -0.000580 -0.336240 0.505498 8 H -0.002300 -0.000873 0.007283 0.003241 0.017810 0.139170 9 C 0.005088 0.003219 -0.006392 -0.004878 -0.059999 -0.150413 10 H 0.005434 0.002944 -0.013950 0.005775 0.035462 -0.117175 11 C 0.001001 -0.020823 0.004286 -0.001185 0.005089 0.053539 12 H 0.000603 0.001054 -0.000041 -0.000110 -0.002363 0.000093 13 H 0.000885 -0.001469 -0.001204 -0.000114 0.017776 -0.007125 14 H -0.000164 0.002511 0.001434 -0.000092 -0.013447 -0.003168 15 C 0.028973 0.014432 -0.005147 -0.063942 -0.591676 -0.110620 16 H -0.002944 -0.010099 0.006010 -0.001197 0.017573 -0.018592 17 H 0.002597 0.013315 -0.000581 -0.004858 -0.093494 -0.038889 18 H 0.003738 -0.020407 -0.004463 -0.015643 -0.115129 -0.008386 19 O 0.011963 0.001985 -0.003169 0.023911 -0.564898 0.183760 20 O -0.005847 0.010012 0.000717 -0.003132 -0.061990 -0.002469 21 O -0.003157 0.013871 0.008421 0.000392 -0.082599 0.029053 22 O 0.001091 -0.003592 -0.003354 -0.000111 0.005194 -0.016694 23 H 0.000122 0.002976 0.000394 0.000388 -0.003852 0.003351 7 8 9 10 11 12 1 H -0.036698 -0.002300 0.005088 0.005434 0.001001 0.000603 2 C -0.039084 -0.000873 0.003219 0.002944 -0.020823 0.001054 3 H 0.015375 0.007283 -0.006392 -0.013950 0.004286 -0.000041 4 H -0.000580 0.003241 -0.004878 0.005775 -0.001185 -0.000110 5 C -0.336240 0.017810 -0.059999 0.035462 0.005089 -0.002363 6 C 0.505498 0.139170 -0.150413 -0.117175 0.053539 0.000093 7 H 0.625107 -0.043069 0.026105 -0.047843 0.014161 -0.011163 8 H -0.043069 0.740769 -0.042225 0.072877 -0.071754 -0.017553 9 C 0.026105 -0.042225 5.934257 0.376689 -0.534767 -0.030211 10 H -0.047843 0.072877 0.376689 0.755021 -0.191725 -0.013988 11 C 0.014161 -0.071754 -0.534767 -0.191725 6.629924 0.449135 12 H -0.011163 -0.017553 -0.030211 -0.013988 0.449135 0.382790 13 H -0.009250 -0.019313 -0.008614 -0.001417 0.373024 0.006967 14 H 0.005516 -0.017367 -0.046192 -0.049121 0.456219 0.000475 15 C 0.014142 -0.089224 -0.095028 -0.007207 0.006110 0.002911 16 H 0.004094 0.016008 0.008065 0.005552 -0.002775 -0.000132 17 H 0.000697 -0.028403 -0.003377 -0.002480 0.001234 0.000258 18 H -0.000993 -0.010354 -0.007812 -0.001687 0.001322 0.000150 19 O 0.038141 0.023258 0.001537 0.007101 -0.006349 -0.000068 20 O -0.011683 -0.049393 -0.003652 -0.003328 0.000088 0.001434 21 O 0.006574 -0.019996 0.000216 -0.017208 0.008885 0.001302 22 O -0.002663 -0.012802 -0.194608 0.009329 0.071599 0.006999 23 H -0.000430 0.000885 0.006049 0.035401 -0.019243 -0.001089 13 14 15 16 17 18 1 H 0.000885 -0.000164 0.028973 -0.002944 0.002597 0.003738 2 C -0.001469 0.002511 0.014432 -0.010099 0.013315 -0.020407 3 H -0.001204 0.001434 -0.005147 0.006010 -0.000581 -0.004463 4 H -0.000114 -0.000092 -0.063942 -0.001197 -0.004858 -0.015643 5 C 0.017776 -0.013447 -0.591676 0.017573 -0.093494 -0.115129 6 C -0.007125 -0.003168 -0.110620 -0.018592 -0.038889 -0.008386 7 H -0.009250 0.005516 0.014142 0.004094 0.000697 -0.000993 8 H -0.019313 -0.017367 -0.089224 0.016008 -0.028403 -0.010354 9 C -0.008614 -0.046192 -0.095028 0.008065 -0.003377 -0.007812 10 H -0.001417 -0.049121 -0.007207 0.005552 -0.002480 -0.001687 11 C 0.373024 0.456219 0.006110 -0.002775 0.001234 0.001322 12 H 0.006967 0.000475 0.002911 -0.000132 0.000258 0.000150 13 H 0.398440 -0.018197 -0.000681 -0.000794 -0.000102 0.000136 14 H -0.018197 0.419946 -0.000586 -0.000802 0.000258 0.000039 15 C -0.000681 -0.000586 6.933590 0.247844 0.491218 0.540477 16 H -0.000794 -0.000802 0.247844 0.371464 -0.025387 -0.031588 17 H -0.000102 0.000258 0.491218 -0.025387 0.381388 0.025508 18 H 0.000136 0.000039 0.540477 -0.031588 0.025508 0.418259 19 O -0.000550 -0.000506 0.074316 0.000415 0.002866 0.017395 20 O 0.000354 0.000466 0.032260 -0.004722 0.006465 0.007714 21 O 0.004481 -0.016196 0.011862 0.011303 0.002917 -0.001629 22 O 0.006809 -0.017528 0.010317 -0.000489 0.001403 0.000805 23 H -0.000717 -0.001827 0.000399 -0.000689 -0.000043 -0.000080 19 20 21 22 23 1 H 0.011963 -0.005847 -0.003157 0.001091 0.000122 2 C 0.001985 0.010012 0.013871 -0.003592 0.002976 3 H -0.003169 0.000717 0.008421 -0.003354 0.000394 4 H 0.023911 -0.003132 0.000392 -0.000111 0.000388 5 C -0.564898 -0.061990 -0.082599 0.005194 -0.003852 6 C 0.183760 -0.002469 0.029053 -0.016694 0.003351 7 H 0.038141 -0.011683 0.006574 -0.002663 -0.000430 8 H 0.023258 -0.049393 -0.019996 -0.012802 0.000885 9 C 0.001537 -0.003652 0.000216 -0.194608 0.006049 10 H 0.007101 -0.003328 -0.017208 0.009329 0.035401 11 C -0.006349 0.000088 0.008885 0.071599 -0.019243 12 H -0.000068 0.001434 0.001302 0.006999 -0.001089 13 H -0.000550 0.000354 0.004481 0.006809 -0.000717 14 H -0.000506 0.000466 -0.016196 -0.017528 -0.001827 15 C 0.074316 0.032260 0.011862 0.010317 0.000399 16 H 0.000415 -0.004722 0.011303 -0.000489 -0.000689 17 H 0.002866 0.006465 0.002917 0.001403 -0.000043 18 H 0.017395 0.007714 -0.001629 0.000805 -0.000080 19 O 8.806887 -0.301129 0.006616 -0.000062 -0.000003 20 O -0.301129 8.807091 0.001597 0.000181 0.000030 21 O 0.006616 0.001597 8.650076 -0.179090 0.018008 22 O -0.000062 0.000181 -0.179090 8.469495 0.204229 23 H -0.000003 0.000030 0.018008 0.204229 0.590441 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001471 0.003733 0.004972 -0.002254 -0.005480 -0.001849 2 C 0.003733 0.006233 -0.003138 -0.003709 0.017573 -0.005103 3 H 0.004972 -0.003138 -0.004794 0.000457 0.004365 -0.002431 4 H -0.002254 -0.003709 0.000457 0.000022 0.001011 0.001409 5 C -0.005480 0.017573 0.004365 0.001011 -0.079043 0.056474 6 C -0.001849 -0.005103 -0.002431 0.001409 0.056474 0.089452 7 H 0.003273 -0.010057 -0.001421 -0.000602 -0.001128 -0.054586 8 H 0.000409 -0.004021 -0.000670 -0.000309 -0.015537 -0.069770 9 C -0.000913 -0.006967 -0.000259 -0.000246 -0.028297 -0.009104 10 H -0.000375 -0.001823 0.000119 -0.000012 -0.006112 -0.005812 11 C -0.000151 0.001513 0.000175 -0.000011 0.001544 0.006499 12 H 0.000024 0.000091 -0.000014 -0.000007 0.002385 0.002211 13 H 0.000012 0.000236 0.000072 -0.000005 0.000268 0.002444 14 H 0.000039 0.000077 -0.000014 -0.000022 0.000657 0.000203 15 C -0.000864 0.007373 0.001919 0.003029 0.017345 0.019295 16 H 0.000352 -0.009175 -0.002342 -0.001090 0.006862 -0.014959 17 H 0.000106 0.005095 0.000733 0.000524 0.002265 0.009499 18 H -0.000343 0.008303 0.001583 0.000845 -0.009902 0.004266 19 O -0.000263 0.007920 0.001338 0.000863 -0.021820 -0.030445 20 O 0.000006 -0.001407 -0.000199 0.000380 0.045614 0.015548 21 O 0.000341 -0.001422 -0.000472 -0.000075 0.003158 -0.004758 22 O 0.000002 0.000240 0.000108 0.000004 -0.000014 0.001913 23 H 0.000002 0.000126 0.000033 0.000005 -0.000199 0.000457 7 8 9 10 11 12 1 H 0.003273 0.000409 -0.000913 -0.000375 -0.000151 0.000024 2 C -0.010057 -0.004021 -0.006967 -0.001823 0.001513 0.000091 3 H -0.001421 -0.000670 -0.000259 0.000119 0.000175 -0.000014 4 H -0.000602 -0.000309 -0.000246 -0.000012 -0.000011 -0.000007 5 C -0.001128 -0.015537 -0.028297 -0.006112 0.001544 0.002385 6 C -0.054586 -0.069770 -0.009104 -0.005812 0.006499 0.002211 7 H 0.024957 0.028402 0.013117 0.008412 -0.007065 -0.003421 8 H 0.028402 0.055269 0.014479 0.005856 -0.010124 -0.002143 9 C 0.013117 0.014479 0.026028 0.000196 -0.000232 -0.002260 10 H 0.008412 0.005856 0.000196 0.006530 -0.004008 -0.000613 11 C -0.007065 -0.010124 -0.000232 -0.004008 0.006843 0.001608 12 H -0.003421 -0.002143 -0.002260 -0.000613 0.001608 0.000877 13 H -0.000599 -0.001461 -0.001573 -0.000264 0.000266 0.000525 14 H -0.002899 -0.003026 -0.005108 -0.002153 0.002743 0.000826 15 C 0.004005 -0.000006 -0.005110 -0.002160 0.000496 0.000100 16 H 0.002007 0.006477 0.008563 0.001954 -0.000983 -0.000156 17 H -0.001625 -0.005067 -0.005702 -0.000990 0.000694 0.000161 18 H -0.000838 -0.002833 -0.003789 -0.000893 0.000307 0.000057 19 O 0.016457 0.015111 0.009111 0.002440 -0.001212 -0.000762 20 O -0.020677 -0.013729 -0.004356 -0.000507 0.001301 0.000388 21 O 0.000030 0.000714 0.003055 0.001332 -0.000912 -0.000225 22 O -0.000405 -0.000720 -0.001908 -0.000783 0.000810 0.000165 23 H -0.000062 -0.000109 -0.000255 -0.000226 0.000121 0.000026 13 14 15 16 17 18 1 H 0.000012 0.000039 -0.000864 0.000352 0.000106 -0.000343 2 C 0.000236 0.000077 0.007373 -0.009175 0.005095 0.008303 3 H 0.000072 -0.000014 0.001919 -0.002342 0.000733 0.001583 4 H -0.000005 -0.000022 0.003029 -0.001090 0.000524 0.000845 5 C 0.000268 0.000657 0.017345 0.006862 0.002265 -0.009902 6 C 0.002444 0.000203 0.019295 -0.014959 0.009499 0.004266 7 H -0.000599 -0.002899 0.004005 0.002007 -0.001625 -0.000838 8 H -0.001461 -0.003026 -0.000006 0.006477 -0.005067 -0.002833 9 C -0.001573 -0.005108 -0.005110 0.008563 -0.005702 -0.003789 10 H -0.000264 -0.002153 -0.002160 0.001954 -0.000990 -0.000893 11 C 0.000266 0.002743 0.000496 -0.000983 0.000694 0.000307 12 H 0.000525 0.000826 0.000100 -0.000156 0.000161 0.000057 13 H 0.000193 -0.000268 -0.000184 -0.000042 0.000051 0.000004 14 H -0.000268 0.008763 -0.000021 -0.000105 0.000113 0.000030 15 C -0.000184 -0.000021 -0.020117 0.005565 -0.007192 -0.002904 16 H -0.000042 -0.000105 0.005565 0.011431 -0.005271 -0.010448 17 H 0.000051 0.000113 -0.007192 -0.005271 0.000683 0.006400 18 H 0.000004 0.000030 -0.002904 -0.010448 0.006400 0.010978 19 O -0.000102 -0.000240 -0.012329 -0.003630 0.002638 0.008179 20 O 0.000191 0.000129 -0.008108 0.004384 -0.007372 -0.009249 21 O 0.000130 -0.000872 -0.000474 0.000931 -0.000336 -0.000344 22 O 0.000015 0.000787 0.000041 -0.000289 0.000121 0.000094 23 H 0.000000 0.000112 0.000086 -0.000102 0.000030 0.000027 19 20 21 22 23 1 H -0.000263 0.000006 0.000341 0.000002 0.000002 2 C 0.007920 -0.001407 -0.001422 0.000240 0.000126 3 H 0.001338 -0.000199 -0.000472 0.000108 0.000033 4 H 0.000863 0.000380 -0.000075 0.000004 0.000005 5 C -0.021820 0.045614 0.003158 -0.000014 -0.000199 6 C -0.030445 0.015548 -0.004758 0.001913 0.000457 7 H 0.016457 -0.020677 0.000030 -0.000405 -0.000062 8 H 0.015111 -0.013729 0.000714 -0.000720 -0.000109 9 C 0.009111 -0.004356 0.003055 -0.001908 -0.000255 10 H 0.002440 -0.000507 0.001332 -0.000783 -0.000226 11 C -0.001212 0.001301 -0.000912 0.000810 0.000121 12 H -0.000762 0.000388 -0.000225 0.000165 0.000026 13 H -0.000102 0.000191 0.000130 0.000015 0.000000 14 H -0.000240 0.000129 -0.000872 0.000787 0.000112 15 C -0.012329 -0.008108 -0.000474 0.000041 0.000086 16 H -0.003630 0.004384 0.000931 -0.000289 -0.000102 17 H 0.002638 -0.007372 -0.000336 0.000121 0.000030 18 H 0.008179 -0.009249 -0.000344 0.000094 0.000027 19 O 0.478946 -0.175686 -0.000193 -0.000059 -0.000007 20 O -0.175686 0.877895 -0.000159 0.000018 0.000000 21 O -0.000193 -0.000159 0.001102 -0.000652 -0.000270 22 O -0.000059 0.000018 -0.000652 0.000343 0.000138 23 H -0.000007 0.000000 -0.000270 0.000138 0.000077 Mulliken charges and spin densities: 1 2 1 H 0.287897 -0.000692 2 C -1.238922 0.011690 3 H 0.376414 0.000120 4 H 0.145106 0.000208 5 C 1.671687 -0.008010 6 C -0.512759 0.010851 7 H 0.284287 -0.004723 8 H 0.403324 -0.002809 9 C 0.826942 -0.001532 10 H 0.155544 0.000110 11 C -1.226996 0.000221 12 H 0.222546 -0.000157 13 H 0.260675 -0.000090 14 H 0.298330 -0.000251 15 C -1.444741 -0.000217 16 H 0.411882 -0.000067 17 H 0.267490 -0.004443 18 H 0.202629 -0.000472 19 O -0.323417 0.296256 20 O -0.421062 0.704402 21 O -0.455700 -0.000374 22 O -0.356456 -0.000031 23 H 0.165299 0.000009 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.429505 0.011326 5 C 1.671687 -0.008010 6 C 0.174852 0.003319 9 C 0.982486 -0.001422 11 C -0.445445 -0.000278 15 C -0.562740 -0.005198 19 O -0.323417 0.296256 20 O -0.421062 0.704402 21 O -0.455700 -0.000374 22 O -0.191157 -0.000022 Electronic spatial extent (au): = 1764.3684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8126 Y= -1.7013 Z= 1.9435 Tot= 3.1556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.9827 YY= -56.2470 ZZ= -61.2371 XY= 2.7815 XZ= 2.2684 YZ= -0.6628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4938 YY= 7.2420 ZZ= 2.2518 XY= 2.7815 XZ= 2.2684 YZ= -0.6628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.6255 YYY= -12.4879 ZZZ= -2.5762 XYY= 14.0920 XXY= -20.0705 XXZ= 9.1262 XZZ= -2.2627 YZZ= 0.8966 YYZ= 2.2636 XYZ= -5.1215 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1529.0446 YYYY= -474.0210 ZZZZ= -285.3495 XXXY= -6.2089 XXXZ= 13.3684 YYYX= -53.6907 YYYZ= -0.4846 ZZZX= -0.9385 ZZZY= -1.0928 XXYY= -287.1632 XXZZ= -290.0952 YYZZ= -128.8773 XXYZ= -6.0059 YYXZ= -0.3875 ZZXY= -5.7221 N-N= 6.006620021665D+02 E-N=-2.459129619859D+03 KE= 5.340847455274D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00007 -0.29631 -0.10573 -0.09884 2 C(13) -0.00103 -1.16054 -0.41411 -0.38712 3 H(1) -0.00046 -2.07221 -0.73942 -0.69122 4 H(1) -0.00012 -0.55195 -0.19695 -0.18411 5 C(13) -0.00941 -10.57631 -3.77389 -3.52788 6 C(13) 0.00272 3.06218 1.09266 1.02143 7 H(1) -0.00031 -1.38848 -0.49544 -0.46315 8 H(1) 0.00019 0.86725 0.30946 0.28928 9 C(13) -0.00093 -1.04519 -0.37295 -0.34864 10 H(1) 0.00016 0.73457 0.26211 0.24503 11 C(13) 0.00067 0.75445 0.26921 0.25166 12 H(1) -0.00001 -0.02950 -0.01053 -0.00984 13 H(1) -0.00001 -0.03850 -0.01374 -0.01284 14 H(1) 0.00005 0.23894 0.08526 0.07970 15 C(13) 0.00294 3.30950 1.18091 1.10393 16 H(1) -0.00036 -1.60227 -0.57173 -0.53446 17 H(1) -0.00015 -0.66282 -0.23651 -0.22109 18 H(1) -0.00023 -1.04061 -0.37132 -0.34711 19 O(17) 0.03978 -24.11315 -8.60417 -8.04328 20 O(17) 0.03982 -24.13751 -8.61286 -8.05141 21 O(17) -0.00017 0.10413 0.03715 0.03473 22 O(17) -0.00007 0.04084 0.01457 0.01362 23 H(1) 0.00000 0.00244 0.00087 0.00082 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000312 -0.002581 0.002893 2 Atom 0.000688 0.001309 -0.001996 3 Atom 0.000875 0.000495 -0.001370 4 Atom -0.003720 0.004079 -0.000359 5 Atom 0.008599 -0.001520 -0.007079 6 Atom 0.013777 -0.002902 -0.010875 7 Atom 0.009386 -0.004353 -0.005033 8 Atom 0.011307 -0.006925 -0.004381 9 Atom 0.003465 -0.001788 -0.001678 10 Atom 0.002613 -0.001536 -0.001076 11 Atom 0.002413 -0.000910 -0.001503 12 Atom 0.001659 -0.000703 -0.000956 13 Atom 0.001980 -0.000913 -0.001067 14 Atom 0.001341 -0.000655 -0.000686 15 Atom -0.008785 -0.002272 0.011057 16 Atom 0.001691 0.000512 -0.002203 17 Atom -0.001849 0.000827 0.001023 18 Atom -0.004406 0.008580 -0.004174 19 Atom -0.303155 0.692010 -0.388855 20 Atom -0.603099 1.250210 -0.647111 21 Atom 0.002632 -0.001137 -0.001494 22 Atom 0.000889 -0.000429 -0.000459 23 Atom 0.000901 -0.000292 -0.000609 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002579 0.005432 -0.003474 2 Atom -0.004977 0.004868 -0.004162 3 Atom -0.002995 0.002019 -0.001713 4 Atom -0.003163 0.002388 -0.006190 5 Atom -0.009699 0.001494 -0.000542 6 Atom 0.009582 -0.004092 -0.006803 7 Atom 0.006322 0.006059 0.001935 8 Atom 0.001670 -0.004141 -0.001194 9 Atom -0.000020 0.000069 -0.000080 10 Atom -0.000727 0.001622 -0.000288 11 Atom 0.001218 0.000331 0.000059 12 Atom 0.001051 0.000733 0.000307 13 Atom 0.000876 -0.000367 -0.000185 14 Atom 0.000195 0.000220 0.000006 15 Atom -0.008499 -0.004172 0.012315 16 Atom -0.004673 -0.001539 0.001730 17 Atom -0.008257 -0.006969 0.007130 18 Atom -0.002841 -0.000864 0.004122 19 Atom 0.840600 0.469318 0.868793 20 Atom 1.561193 0.856358 1.552277 21 Atom -0.001372 -0.000295 0.000155 22 Atom -0.000326 0.000153 -0.000044 23 Atom -0.000724 0.000097 -0.000034 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0044 -2.334 -0.833 -0.779 0.7726 -0.1027 -0.6266 1 H(1) Bbb -0.0042 -2.267 -0.809 -0.756 0.3024 0.9272 0.2209 Bcc 0.0086 4.601 1.642 1.535 0.5583 -0.3602 0.7474 Baa -0.0057 -0.769 -0.275 -0.257 -0.5499 0.1014 0.8291 2 C(13) Bbb -0.0038 -0.508 -0.181 -0.169 0.5632 0.7781 0.2783 Bcc 0.0095 1.277 0.456 0.426 -0.6168 0.6200 -0.4849 Baa -0.0026 -1.367 -0.488 -0.456 -0.5603 -0.0875 0.8236 3 H(1) Bbb -0.0023 -1.203 -0.429 -0.401 0.4794 0.7766 0.4087 Bcc 0.0048 2.570 0.917 0.857 0.6754 -0.6239 0.3932 Baa -0.0050 -2.648 -0.945 -0.883 0.8522 -0.0579 -0.5201 4 H(1) Bbb -0.0047 -2.481 -0.885 -0.828 0.4389 0.6201 0.6502 Bcc 0.0096 5.129 1.830 1.711 -0.2848 0.7824 -0.5539 Baa -0.0076 -1.023 -0.365 -0.341 0.4561 0.6733 -0.5819 5 C(13) Bbb -0.0070 -0.935 -0.334 -0.312 0.2521 0.5294 0.8101 Bcc 0.0146 1.958 0.699 0.653 0.8535 -0.5162 0.0717 Baa -0.0148 -1.991 -0.711 -0.664 -0.0554 0.5275 0.8477 6 C(13) Bbb -0.0047 -0.636 -0.227 -0.212 -0.4841 0.7284 -0.4849 Bcc 0.0196 2.628 0.938 0.876 0.8733 0.4372 -0.2150 Baa -0.0074 -3.948 -1.409 -1.317 -0.4430 0.4142 0.7951 7 H(1) Bbb -0.0066 -3.507 -1.252 -1.170 -0.1383 0.8447 -0.5171 Bcc 0.0140 7.456 2.660 2.487 0.8858 0.3390 0.3169 Baa -0.0074 -3.947 -1.408 -1.317 -0.0022 0.9308 0.3654 8 H(1) Bbb -0.0051 -2.733 -0.975 -0.912 0.2622 -0.3521 0.8985 Bcc 0.0125 6.680 2.384 2.228 0.9650 0.0978 -0.2433 Baa -0.0018 -0.246 -0.088 -0.082 -0.0027 0.8843 0.4669 9 C(13) Bbb -0.0016 -0.220 -0.078 -0.073 -0.0137 -0.4669 0.8842 Bcc 0.0035 0.465 0.166 0.155 0.9999 -0.0040 0.0134 Baa -0.0017 -0.903 -0.322 -0.301 -0.2705 0.3755 0.8865 10 H(1) Bbb -0.0017 -0.884 -0.315 -0.295 0.2710 0.9133 -0.3041 Bcc 0.0033 1.787 0.638 0.596 0.9238 -0.1580 0.3488 Baa -0.0015 -0.206 -0.074 -0.069 -0.1331 0.1661 0.9771 11 C(13) Bbb -0.0013 -0.174 -0.062 -0.058 -0.2896 0.9363 -0.1987 Bcc 0.0028 0.381 0.136 0.127 0.9479 0.3094 0.0765 Baa -0.0012 -0.620 -0.221 -0.207 -0.0689 -0.4400 0.8954 12 H(1) Bbb -0.0011 -0.583 -0.208 -0.194 -0.4163 0.8283 0.3750 Bcc 0.0023 1.203 0.429 0.401 0.9066 0.3469 0.2402 Baa -0.0012 -0.650 -0.232 -0.217 -0.1439 0.7808 0.6080 13 H(1) Bbb -0.0011 -0.563 -0.201 -0.188 0.2575 -0.5637 0.7848 Bcc 0.0023 1.213 0.433 0.405 0.9555 0.2696 -0.1199 Baa -0.0007 -0.381 -0.136 -0.127 -0.1318 0.3368 0.9323 14 H(1) Bbb -0.0007 -0.356 -0.127 -0.119 -0.0529 0.9368 -0.3459 Bcc 0.0014 0.738 0.263 0.246 0.9899 0.0949 0.1056 Baa -0.0153 -2.056 -0.734 -0.686 0.7307 0.6556 -0.1905 15 C(13) Bbb -0.0053 -0.709 -0.253 -0.236 0.6280 -0.5359 0.5643 Bcc 0.0206 2.765 0.987 0.922 -0.2679 0.5320 0.8033 Baa -0.0037 -1.970 -0.703 -0.657 0.5801 0.7626 -0.2862 16 H(1) Bbb -0.0027 -1.458 -0.520 -0.486 0.3810 0.0566 0.9229 Bcc 0.0064 3.428 1.223 1.143 0.7200 -0.6444 -0.2577 Baa -0.0090 -4.797 -1.712 -1.600 0.8102 0.5631 0.1629 17 H(1) Bbb -0.0060 -3.186 -1.137 -1.063 0.2282 -0.5589 0.7972 Bcc 0.0150 7.983 2.848 2.663 -0.5400 0.6087 0.5813 Baa -0.0054 -2.877 -1.026 -0.960 0.0617 -0.2709 0.9606 18 H(1) Bbb -0.0050 -2.668 -0.952 -0.890 0.9785 0.2061 -0.0047 Bcc 0.0104 5.545 1.978 1.849 -0.1968 0.9403 0.2778 Baa -0.8716 63.070 22.505 21.038 -0.0170 -0.4786 0.8779 19 O(17) Bbb -0.7778 56.282 20.083 18.774 0.8967 -0.3956 -0.1983 Bcc 1.6494 -119.352 -42.588 -39.811 0.4422 0.7838 0.4359 Baa -1.5232 110.221 39.330 36.766 0.3130 -0.5919 0.7427 20 O(17) Bbb -1.4773 106.896 38.143 35.657 0.8401 -0.1922 -0.5072 Bcc 3.0005 -217.117 -77.473 -72.423 0.4430 0.7828 0.4371 Baa -0.0016 0.117 0.042 0.039 0.2359 0.8365 -0.4945 21 O(17) Bbb -0.0015 0.108 0.038 0.036 0.2127 0.4521 0.8662 Bcc 0.0031 -0.224 -0.080 -0.075 0.9482 -0.3096 -0.0712 Baa -0.0005 0.037 0.013 0.012 0.1949 0.9494 0.2461 22 O(17) Bbb -0.0005 0.034 0.012 0.011 -0.1602 -0.2167 0.9630 Bcc 0.0010 -0.071 -0.025 -0.024 0.9676 -0.2272 0.1098 Baa -0.0006 -0.341 -0.122 -0.114 0.4095 0.8161 -0.4077 23 H(1) Bbb -0.0006 -0.326 -0.116 -0.109 0.1284 0.3908 0.9115 Bcc 0.0012 0.666 0.238 0.222 0.9032 -0.4256 0.0553 --------------------------------------------------------------------------------- 1\1\GINC-NODE229\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.907661 6953,-0.3882716937,2.3304372967\C,-0.9916824032,-1.0728505975,1.486489 3043\H,-0.0977670663,-1.6931595693,1.448058977\H,-1.8495489066,-1.7233 277006,1.6507962364\C,-1.1533134685,-0.3208065571,0.1788185249\C,-0.12 81257911,0.8040622791,-0.0059615385\H,-0.4161619026,1.6242997152,0.653 9319064\H,-0.1912294166,1.1830816711,-1.0262660624\C,1.323671694,0.481 7848697,0.3236908123\H,1.4028942731,0.1081923788,1.3497761341\C,2.2102 955856,1.7032107297,0.1595233678\H,1.9108347898,2.4803355386,0.8628539 453\H,2.1269514081,2.0982020492,-0.8531397774\H,3.2497100372,1.4477024 801,0.3513275548\C,-1.2573311506,-1.2559522196,-1.0118479403\H,-0.3067 433172,-1.7609318191,-1.1638985126\H,-1.4980877565,-0.6927684452,-1.91 12951515\H,-2.0360905839,-1.9993596793,-0.8420329559\O,-2.4740575551,0 .3342818266,0.3486486113\O,-2.8169889409,1.0679114079,-0.6652984603\O, 1.7132935055,-0.5682862845,-0.5592879154\O,3.0190325757,-1.0002627308, -0.1884802381\H,2.8337870854,-1.874253649,0.168683881\\Version=EM64L-G 09RevD.01\State=2-A\HF=-537.184631\S2=0.754631\S2-1=0.\S2A=0.750014\RM SD=2.199e-09\RMSF=4.367e-06\Dipole=0.7054178,-0.656723,0.7825678\Quadr upole=-7.0401154,5.3287865,1.7113289,2.1972454,1.6004033,-0.5805936\PG =C01 [X(C6H13O4)]\\@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 4 days 4 hours 33 minutes 47.3 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 22:53:04 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-p027.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.9076616953,-0.3882716937,2.3304372967 C,0,-0.9916824032,-1.0728505975,1.4864893043 H,0,-0.0977670663,-1.6931595693,1.448058977 H,0,-1.8495489066,-1.7233277006,1.6507962364 C,0,-1.1533134685,-0.3208065571,0.1788185249 C,0,-0.1281257911,0.8040622791,-0.0059615385 H,0,-0.4161619026,1.6242997152,0.6539319064 H,0,-0.1912294166,1.1830816711,-1.0262660624 C,0,1.323671694,0.4817848697,0.3236908123 H,0,1.4028942731,0.1081923788,1.3497761341 C,0,2.2102955856,1.7032107297,0.1595233678 H,0,1.9108347898,2.4803355386,0.8628539453 H,0,2.1269514081,2.0982020492,-0.8531397774 H,0,3.2497100372,1.4477024801,0.3513275548 C,0,-1.2573311506,-1.2559522196,-1.0118479403 H,0,-0.3067433172,-1.7609318191,-1.1638985126 H,0,-1.4980877565,-0.6927684452,-1.9112951515 H,0,-2.0360905839,-1.9993596793,-0.8420329559 O,0,-2.4740575551,0.3342818266,0.3486486113 O,0,-2.8169889409,1.0679114079,-0.6652984603 O,0,1.7132935055,-0.5682862845,-0.5592879154 O,0,3.0190325757,-1.0002627308,-0.1884802381 H,0,2.8337870854,-1.874253649,0.168683881 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0887 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5171 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5331 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5176 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.484 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0914 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0903 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5232 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0949 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5182 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4262 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0874 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0871 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0882 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0899 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2977 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4244 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9622 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7775 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6056 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.3628 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.1666 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.8449 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0105 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 113.3498 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 112.2167 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.415 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.7904 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.5606 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.5056 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.5813 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.2176 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.13 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.8151 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 106.2415 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.3445 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.1198 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.2839 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 106.3893 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.4879 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 108.0122 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 111.4601 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.081 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.322 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.494 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.6652 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.439 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.7875 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.6367 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.1669 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.3058 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.5583 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 109.2532 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.8868 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.2868 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.2119 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.2807 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 48.7783 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.3901 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -65.6103 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -71.7945 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 58.8173 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 173.8169 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 169.2457 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.1425 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 54.8571 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -74.0704 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 170.3466 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 45.4028 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 156.108 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 40.525 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -84.4188 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 37.8103 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -77.7727 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 157.2835 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -67.7655 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 172.8257 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 52.5878 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 62.6212 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -56.7876 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -177.0255 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -179.6249 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 60.9663 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -59.2716 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 178.9097 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 59.6442 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -62.705 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -55.6276 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -177.2291 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) 61.1808 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 64.5561 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -57.0454 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -178.6355 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 179.4922 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 57.8908 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) -63.6993 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 62.9741 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -56.9439 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -177.2796 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -58.9945 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -178.9125 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 60.7518 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -178.4376 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 61.6445 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -58.6913 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -173.8033 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) -55.596 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 64.719 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) 110.4348 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 -0.907662 -0.388272 2.330437 2 6 0 -0.991682 -1.072851 1.486489 3 1 0 -0.097767 -1.693160 1.448059 4 1 0 -1.849549 -1.723328 1.650796 5 6 0 -1.153313 -0.320807 0.178819 6 6 0 -0.128126 0.804062 -0.005962 7 1 0 -0.416162 1.624300 0.653932 8 1 0 -0.191229 1.183082 -1.026266 9 6 0 1.323672 0.481785 0.323691 10 1 0 1.402894 0.108192 1.349776 11 6 0 2.210296 1.703211 0.159523 12 1 0 1.910835 2.480336 0.862854 13 1 0 2.126951 2.098202 -0.853140 14 1 0 3.249710 1.447702 0.351328 15 6 0 -1.257331 -1.255952 -1.011848 16 1 0 -0.306743 -1.760932 -1.163899 17 1 0 -1.498088 -0.692768 -1.911295 18 1 0 -2.036091 -1.999360 -0.842033 19 8 0 -2.474058 0.334282 0.348649 20 8 0 -2.816989 1.067911 -0.665298 21 8 0 1.713294 -0.568286 -0.559288 22 8 0 3.019033 -1.000263 -0.188480 23 1 0 2.833787 -1.874254 0.168684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089934 0.000000 3 H 1.771229 1.088735 0.000000 4 H 1.769587 1.089060 1.763732 0.000000 5 C 2.166647 1.517135 2.146742 2.149076 0.000000 6 C 2.736439 2.548714 2.889847 3.477908 1.533129 7 H 2.665086 2.880798 3.426011 3.775572 2.133674 8 H 3.774902 3.470432 3.795232 4.285312 2.153953 9 C 3.124561 3.021565 2.831091 4.085714 2.607795 10 H 2.558680 2.673490 2.346596 3.744792 2.844184 11 C 4.336914 4.440723 4.303813 5.517916 3.925670 12 H 4.280961 4.630190 4.668512 5.694921 4.207530 13 H 5.052385 5.025467 4.961785 6.056925 4.204364 14 H 4.956956 5.062726 4.719474 6.143817 4.748052 15 C 3.470736 2.519084 2.754429 2.767460 1.517565 16 H 3.802063 2.822615 2.621180 3.210011 2.143252 17 H 4.293439 3.456277 3.774512 3.724792 2.150767 18 H 3.732764 2.715000 3.015854 2.514993 2.153828 19 O 2.627388 2.339260 3.311492 2.513833 1.484031 20 O 3.839327 3.541863 4.414064 3.753831 2.325701 21 O 3.905422 3.428802 2.928263 4.348843 2.970435 22 O 4.705147 4.347025 3.587869 5.254412 4.243235 23 H 4.569438 4.124691 3.203686 4.914577 4.279050 6 7 8 9 10 6 C 0.000000 7 H 1.091427 0.000000 8 H 1.090256 1.751666 0.000000 9 C 1.523236 2.107468 2.146888 0.000000 10 H 2.160158 2.468146 3.056500 1.094851 0.000000 11 C 2.510790 2.673751 2.728361 1.518201 2.147716 12 H 2.778865 2.488244 3.109713 2.151665 2.474300 13 H 2.734572 2.993873 2.498275 2.154761 3.055689 14 H 3.457124 3.682577 3.715892 2.154851 2.490365 15 C 2.555498 3.431944 2.661892 3.385996 3.809850 16 H 2.819914 3.843992 2.949492 3.146578 3.568620 17 H 2.783450 3.622121 2.451524 3.786432 4.437547 18 H 3.492638 4.241814 3.683122 4.336242 4.590471 19 O 2.418644 2.447913 2.796812 3.800675 4.010502 20 O 2.781066 2.795337 2.652956 4.297292 4.773783 21 O 2.362273 3.288452 2.629176 1.426221 2.049023 22 O 3.632287 4.404378 3.971733 2.309336 2.491347 23 H 3.997100 4.799741 4.463847 2.802747 2.715239 11 12 13 14 15 11 C 0.000000 12 H 1.090080 0.000000 13 H 1.090161 1.771261 0.000000 14 H 1.087408 1.766516 1.770446 0.000000 15 C 4.706718 5.245153 4.767484 5.429679 0.000000 16 H 4.481876 5.197473 4.573003 5.023903 1.087079 17 H 4.876588 5.420816 4.695755 5.678262 1.088184 18 H 5.722232 6.209068 5.841323 6.422308 1.089935 19 O 4.883943 4.908893 5.071981 5.831057 2.420789 20 O 5.133958 5.165511 5.053645 6.163003 2.820101 21 O 2.433803 3.369808 2.714336 2.693326 3.082581 22 O 2.843225 3.801049 3.292122 2.517367 4.362407 23 H 3.631402 4.505126 4.162228 3.352871 4.302697 16 17 18 19 20 16 H 0.000000 17 H 1.766034 0.000000 18 H 1.775130 1.771990 0.000000 19 O 3.372680 2.667339 2.656204 0.000000 20 O 3.814746 2.528241 3.170046 1.297653 0.000000 21 O 2.422500 3.486601 4.023158 4.378686 4.817867 22 O 3.548358 4.844277 5.194189 5.678341 6.209980 23 H 3.413437 4.948470 4.975229 5.751802 6.425195 21 22 23 21 O 0.000000 22 O 1.424450 0.000000 23 H 1.868422 0.962155 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 -0.893075 -0.441827 2.308500 2 6 0 -0.975465 -1.107464 1.449376 3 1 0 -0.077280 -1.720223 1.393385 4 1 0 -1.827999 -1.767749 1.601898 5 6 0 -1.147571 -0.326824 0.159927 6 6 0 -0.131205 0.809400 -0.002794 7 1 0 -0.422548 1.612176 0.676826 8 1 0 -0.200993 1.211249 -1.013885 9 6 0 1.324138 0.490196 0.313963 10 1 0 1.410029 0.093757 1.330899 11 6 0 2.201334 1.721470 0.174582 12 1 0 1.899044 2.480067 0.896680 13 1 0 2.111220 2.138964 -0.828428 14 1 0 3.243292 1.469183 0.356597 15 6 0 -1.249509 -1.235149 -1.051500 16 1 0 -0.295922 -1.729595 -1.218644 17 1 0 -1.497796 -0.653250 -1.936877 18 1 0 -2.022250 -1.987890 -0.895900 19 8 0 -2.472309 0.314592 0.349670 20 8 0 -2.824435 1.068772 -0.645882 21 8 0 1.717845 -0.536494 -0.594336 22 8 0 3.028081 -0.967369 -0.238409 23 1 0 2.850499 -1.850643 0.099281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1970043 0.7642078 0.6842387 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 600.6777774831 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 = 600.6620021665 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p027.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) = -537.184630957 A.U. after 1 cycles NFock= 1 Conv=0.39D-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 0.10160749D+03 **** Warning!!: The largest beta MO coefficient is 0.10642314D+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= 7.11D+01 9.48D-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= 1.04D+01 3.58D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 4.44D-01 7.87D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 8.80D-03 6.37D-03. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 1.13D-04 7.87D-04. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 9.98D-07 7.48D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 8.00D-09 5.62D-06. 44 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 8.44D-11 6.32D-07. 4 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 9.13D-13 6.53D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 2.26D-14 8.31D-09. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.10D-15 2.07D-09. 3 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 2.44D-15 3.15D-09. 3 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 1.55D-15 2.89D-09. 3 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 2.48D-15 3.45D-09. 3 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 6.07D-15 4.10D-09. 3 vectors produced by pass 15 Test12= 8.08D-14 1.39D-09 XBig12= 4.12D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 552 with 72 vectors. Isotropic polarizability for W= 0.000000 94.69 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 -- -19.36642 -19.32192 -19.31984 -19.31672 -10.36631 Alpha occ. eigenvalues -- -10.35435 -10.30013 -10.29289 -10.28020 -10.28019 Alpha occ. eigenvalues -- -1.30278 -1.24641 -1.03276 -0.99273 -0.89374 Alpha occ. eigenvalues -- -0.86152 -0.80802 -0.80199 -0.71386 -0.66675 Alpha occ. eigenvalues -- -0.63431 -0.61289 -0.59974 -0.59539 -0.58179 Alpha occ. eigenvalues -- -0.54583 -0.53596 -0.51978 -0.50591 -0.49695 Alpha occ. eigenvalues -- -0.49044 -0.47797 -0.47353 -0.46580 -0.44401 Alpha occ. eigenvalues -- -0.43350 -0.42690 -0.39800 -0.36710 -0.36023 Alpha occ. eigenvalues -- -0.35715 Alpha virt. eigenvalues -- 0.02417 0.03391 0.03736 0.03908 0.05192 Alpha virt. eigenvalues -- 0.05231 0.05609 0.06054 0.06471 0.07472 Alpha virt. eigenvalues -- 0.07746 0.07962 0.09000 0.09687 0.09764 Alpha virt. eigenvalues -- 0.10735 0.11077 0.11381 0.12006 0.12438 Alpha virt. eigenvalues -- 0.12663 0.12997 0.13527 0.13754 0.14309 Alpha virt. eigenvalues -- 0.14425 0.14947 0.15259 0.15749 0.15947 Alpha virt. eigenvalues -- 0.16741 0.16894 0.17382 0.18227 0.18263 Alpha virt. eigenvalues -- 0.18520 0.19001 0.19957 0.20304 0.20783 Alpha virt. eigenvalues -- 0.21304 0.22038 0.22306 0.22629 0.23089 Alpha virt. eigenvalues -- 0.23372 0.24157 0.24287 0.24951 0.25446 Alpha virt. eigenvalues -- 0.25948 0.26617 0.27004 0.27381 0.27531 Alpha virt. eigenvalues -- 0.28139 0.28410 0.28659 0.29132 0.29332 Alpha virt. eigenvalues -- 0.29927 0.30473 0.30928 0.31368 0.32213 Alpha virt. eigenvalues -- 0.32497 0.32835 0.33498 0.34204 0.34383 Alpha virt. eigenvalues -- 0.34462 0.35154 0.35860 0.36278 0.36445 Alpha virt. eigenvalues -- 0.37057 0.37718 0.37805 0.38262 0.38788 Alpha virt. eigenvalues -- 0.39554 0.39668 0.40106 0.40437 0.40476 Alpha virt. eigenvalues -- 0.41149 0.41469 0.42076 0.42233 0.42951 Alpha virt. eigenvalues -- 0.43173 0.43567 0.44121 0.44462 0.44721 Alpha virt. eigenvalues -- 0.44966 0.45513 0.46233 0.46528 0.47122 Alpha virt. eigenvalues -- 0.47209 0.47410 0.48109 0.48944 0.49345 Alpha virt. eigenvalues -- 0.49893 0.50489 0.50713 0.51286 0.51601 Alpha virt. eigenvalues -- 0.51960 0.52465 0.53321 0.53684 0.53790 Alpha virt. eigenvalues -- 0.54369 0.55217 0.55550 0.56001 0.56386 Alpha virt. eigenvalues -- 0.56829 0.57454 0.57608 0.58544 0.59163 Alpha virt. eigenvalues -- 0.59730 0.60445 0.60529 0.61631 0.62009 Alpha virt. eigenvalues -- 0.62471 0.62756 0.63691 0.63880 0.65010 Alpha virt. eigenvalues -- 0.65652 0.66071 0.67118 0.67699 0.68635 Alpha virt. eigenvalues -- 0.69022 0.69342 0.70026 0.70900 0.71867 Alpha virt. eigenvalues -- 0.72220 0.72463 0.73285 0.73926 0.74292 Alpha virt. eigenvalues -- 0.74900 0.75690 0.76253 0.76580 0.77469 Alpha virt. eigenvalues -- 0.77983 0.78207 0.78435 0.79299 0.80290 Alpha virt. eigenvalues -- 0.80938 0.81454 0.81991 0.82389 0.82720 Alpha virt. eigenvalues -- 0.83805 0.84229 0.85017 0.85568 0.86214 Alpha virt. eigenvalues -- 0.86839 0.87269 0.87682 0.88274 0.88642 Alpha virt. eigenvalues -- 0.88937 0.90227 0.90808 0.90914 0.91615 Alpha virt. eigenvalues -- 0.92398 0.92588 0.92827 0.93290 0.93906 Alpha virt. eigenvalues -- 0.94379 0.94634 0.95688 0.96436 0.96743 Alpha virt. eigenvalues -- 0.97144 0.97371 0.98509 0.99498 0.99640 Alpha virt. eigenvalues -- 1.00423 1.00640 1.01340 1.02168 1.02930 Alpha virt. eigenvalues -- 1.03233 1.03463 1.03981 1.04273 1.04529 Alpha virt. eigenvalues -- 1.05205 1.06173 1.06395 1.07615 1.08312 Alpha virt. eigenvalues -- 1.08853 1.09520 1.10138 1.10556 1.10813 Alpha virt. eigenvalues -- 1.11437 1.12233 1.13414 1.13579 1.14812 Alpha virt. eigenvalues -- 1.15349 1.15998 1.16547 1.17317 1.17980 Alpha virt. eigenvalues -- 1.18074 1.18910 1.19933 1.20098 1.20793 Alpha virt. eigenvalues -- 1.21112 1.21646 1.23555 1.24236 1.24382 Alpha virt. eigenvalues -- 1.25756 1.25914 1.26373 1.26644 1.26839 Alpha virt. eigenvalues -- 1.27418 1.28949 1.29724 1.30508 1.31445 Alpha virt. eigenvalues -- 1.32219 1.32689 1.34361 1.34742 1.35390 Alpha virt. eigenvalues -- 1.36322 1.37085 1.37702 1.38053 1.38569 Alpha virt. eigenvalues -- 1.39139 1.40194 1.40843 1.41052 1.41580 Alpha virt. eigenvalues -- 1.42792 1.43180 1.43842 1.44426 1.45424 Alpha virt. eigenvalues -- 1.46137 1.46315 1.46769 1.47778 1.48636 Alpha virt. eigenvalues -- 1.49268 1.49885 1.50323 1.51760 1.52246 Alpha virt. eigenvalues -- 1.52548 1.53474 1.54211 1.55285 1.55842 Alpha virt. eigenvalues -- 1.56575 1.56786 1.57553 1.58513 1.59095 Alpha virt. eigenvalues -- 1.59817 1.60870 1.61451 1.61957 1.62389 Alpha virt. eigenvalues -- 1.63042 1.63421 1.63767 1.64587 1.65230 Alpha virt. eigenvalues -- 1.65935 1.66285 1.66853 1.67396 1.68354 Alpha virt. eigenvalues -- 1.68819 1.69723 1.69822 1.71207 1.71602 Alpha virt. eigenvalues -- 1.71979 1.73209 1.73814 1.75098 1.75285 Alpha virt. eigenvalues -- 1.75615 1.76653 1.77615 1.77893 1.78758 Alpha virt. eigenvalues -- 1.78942 1.79944 1.80925 1.81332 1.81731 Alpha virt. eigenvalues -- 1.82543 1.84467 1.84711 1.85155 1.85711 Alpha virt. eigenvalues -- 1.86597 1.88010 1.89135 1.89669 1.90209 Alpha virt. eigenvalues -- 1.92067 1.92218 1.92875 1.93305 1.94409 Alpha virt. eigenvalues -- 1.95832 1.96636 1.97298 1.98939 1.99150 Alpha virt. eigenvalues -- 1.99891 2.00518 2.01053 2.02624 2.03895 Alpha virt. eigenvalues -- 2.04254 2.04531 2.06240 2.06459 2.07609 Alpha virt. eigenvalues -- 2.08410 2.08907 2.09658 2.10963 2.11768 Alpha virt. eigenvalues -- 2.12894 2.13671 2.14124 2.15592 2.15860 Alpha virt. eigenvalues -- 2.16613 2.17649 2.19484 2.20095 2.20777 Alpha virt. eigenvalues -- 2.21300 2.22171 2.22443 2.23277 2.24263 Alpha virt. eigenvalues -- 2.25463 2.26654 2.27968 2.29241 2.30049 Alpha virt. eigenvalues -- 2.30404 2.31793 2.32542 2.33328 2.35073 Alpha virt. eigenvalues -- 2.35723 2.35943 2.36687 2.37152 2.39102 Alpha virt. eigenvalues -- 2.39293 2.41756 2.42372 2.43426 2.43702 Alpha virt. eigenvalues -- 2.44697 2.46101 2.47672 2.49410 2.50671 Alpha virt. eigenvalues -- 2.53049 2.53226 2.54593 2.55561 2.56439 Alpha virt. eigenvalues -- 2.57331 2.60696 2.61467 2.62740 2.64568 Alpha virt. eigenvalues -- 2.65841 2.67332 2.68047 2.69688 2.70943 Alpha virt. eigenvalues -- 2.71915 2.72712 2.74459 2.75016 2.76023 Alpha virt. eigenvalues -- 2.77456 2.80403 2.80980 2.84381 2.87316 Alpha virt. eigenvalues -- 2.88589 2.89549 2.91800 2.94261 2.96236 Alpha virt. eigenvalues -- 2.96891 2.99613 3.01647 3.02768 3.04284 Alpha virt. eigenvalues -- 3.05005 3.06720 3.09515 3.10284 3.14636 Alpha virt. eigenvalues -- 3.16345 3.18690 3.20219 3.21841 3.25273 Alpha virt. eigenvalues -- 3.25556 3.26538 3.28834 3.31818 3.32012 Alpha virt. eigenvalues -- 3.33255 3.34604 3.35247 3.36338 3.37887 Alpha virt. eigenvalues -- 3.39695 3.41465 3.41686 3.41849 3.44569 Alpha virt. eigenvalues -- 3.45111 3.47023 3.47847 3.49865 3.50321 Alpha virt. eigenvalues -- 3.51237 3.52269 3.53259 3.54016 3.54717 Alpha virt. eigenvalues -- 3.56224 3.57800 3.58443 3.59226 3.59992 Alpha virt. eigenvalues -- 3.60631 3.61103 3.63094 3.64346 3.65662 Alpha virt. eigenvalues -- 3.66738 3.68560 3.68825 3.70182 3.70349 Alpha virt. eigenvalues -- 3.71004 3.71902 3.72050 3.73586 3.75450 Alpha virt. eigenvalues -- 3.76291 3.76731 3.78063 3.79428 3.80436 Alpha virt. eigenvalues -- 3.81038 3.81657 3.82772 3.83453 3.84925 Alpha virt. eigenvalues -- 3.87773 3.89399 3.89740 3.91515 3.92268 Alpha virt. eigenvalues -- 3.93318 3.94043 3.94915 3.96915 3.97169 Alpha virt. eigenvalues -- 3.99014 4.00270 4.01666 4.03056 4.03283 Alpha virt. eigenvalues -- 4.04272 4.04582 4.06801 4.07203 4.07761 Alpha virt. eigenvalues -- 4.09918 4.10180 4.10831 4.12312 4.13349 Alpha virt. eigenvalues -- 4.14417 4.14936 4.16701 4.17475 4.18590 Alpha virt. eigenvalues -- 4.20847 4.21463 4.22217 4.23536 4.24808 Alpha virt. eigenvalues -- 4.26357 4.27198 4.29674 4.30286 4.32140 Alpha virt. eigenvalues -- 4.33561 4.34654 4.36155 4.37562 4.38500 Alpha virt. eigenvalues -- 4.40670 4.42491 4.44332 4.45456 4.46915 Alpha virt. eigenvalues -- 4.48494 4.48744 4.50295 4.51655 4.52715 Alpha virt. eigenvalues -- 4.54000 4.55886 4.56833 4.57852 4.58907 Alpha virt. eigenvalues -- 4.59086 4.61170 4.62225 4.63037 4.64448 Alpha virt. eigenvalues -- 4.65029 4.66715 4.67413 4.68361 4.70045 Alpha virt. eigenvalues -- 4.70243 4.72164 4.73556 4.75289 4.76917 Alpha virt. eigenvalues -- 4.78550 4.78886 4.81890 4.83394 4.84500 Alpha virt. eigenvalues -- 4.85794 4.86986 4.88491 4.89077 4.90743 Alpha virt. eigenvalues -- 4.91938 4.93209 4.96001 4.98190 4.98825 Alpha virt. eigenvalues -- 5.00899 5.03164 5.03921 5.05614 5.06545 Alpha virt. eigenvalues -- 5.07484 5.08688 5.09879 5.11386 5.13532 Alpha virt. eigenvalues -- 5.14136 5.15668 5.16767 5.17287 5.18236 Alpha virt. eigenvalues -- 5.19108 5.21421 5.21994 5.25010 5.25941 Alpha virt. eigenvalues -- 5.27046 5.28036 5.29089 5.29996 5.31837 Alpha virt. eigenvalues -- 5.32667 5.34183 5.35064 5.36395 5.39885 Alpha virt. eigenvalues -- 5.41067 5.42535 5.46138 5.47221 5.49341 Alpha virt. eigenvalues -- 5.51053 5.51828 5.53437 5.55183 5.56434 Alpha virt. eigenvalues -- 5.60398 5.61027 5.64414 5.66667 5.68553 Alpha virt. eigenvalues -- 5.71052 5.77374 5.79691 5.82599 5.84488 Alpha virt. eigenvalues -- 5.85490 5.88299 5.90003 5.90995 5.93953 Alpha virt. eigenvalues -- 5.95418 5.95881 5.98472 6.00789 6.02171 Alpha virt. eigenvalues -- 6.04271 6.06174 6.08519 6.11332 6.13393 Alpha virt. eigenvalues -- 6.15567 6.16496 6.25258 6.28634 6.31066 Alpha virt. eigenvalues -- 6.31551 6.33412 6.36704 6.38960 6.46383 Alpha virt. eigenvalues -- 6.47965 6.51340 6.53369 6.55741 6.57463 Alpha virt. eigenvalues -- 6.59923 6.61020 6.64568 6.65967 6.66873 Alpha virt. eigenvalues -- 6.68661 6.69588 6.71247 6.73445 6.75030 Alpha virt. eigenvalues -- 6.76430 6.81452 6.83239 6.84944 6.87227 Alpha virt. eigenvalues -- 6.92339 6.93654 6.94803 6.95876 7.00629 Alpha virt. eigenvalues -- 7.01124 7.05203 7.07477 7.11555 7.15343 Alpha virt. eigenvalues -- 7.20533 7.20662 7.24392 7.27986 7.29873 Alpha virt. eigenvalues -- 7.35413 7.36844 7.43323 7.49330 7.52262 Alpha virt. eigenvalues -- 7.61332 7.75129 7.82786 7.87533 8.03381 Alpha virt. eigenvalues -- 8.22826 8.39966 8.41081 13.79504 15.20804 Alpha virt. eigenvalues -- 15.77294 15.85617 17.67818 17.85489 18.05790 Alpha virt. eigenvalues -- 18.16527 18.74743 19.88621 Beta occ. eigenvalues -- -19.35735 -19.32192 -19.31984 -19.30000 -10.36665 Beta occ. eigenvalues -- -10.35437 -10.29995 -10.29290 -10.28019 -10.27999 Beta occ. eigenvalues -- -1.27410 -1.24641 -1.03248 -0.97182 -0.88301 Beta occ. eigenvalues -- -0.85093 -0.80728 -0.80109 -0.71122 -0.65925 Beta occ. eigenvalues -- -0.63423 -0.60577 -0.59465 -0.57768 -0.56558 Beta occ. eigenvalues -- -0.53490 -0.52037 -0.50802 -0.50516 -0.49459 Beta occ. eigenvalues -- -0.48560 -0.47316 -0.46708 -0.46352 -0.44112 Beta occ. eigenvalues -- -0.42846 -0.41957 -0.39737 -0.36521 -0.34151 Beta virt. eigenvalues -- -0.02601 0.02417 0.03399 0.03731 0.03937 Beta virt. eigenvalues -- 0.05213 0.05239 0.05645 0.06041 0.06508 Beta virt. eigenvalues -- 0.07479 0.07792 0.08000 0.09039 0.09698 Beta virt. eigenvalues -- 0.09782 0.10743 0.11114 0.11405 0.12005 Beta virt. eigenvalues -- 0.12466 0.12672 0.13155 0.13574 0.13776 Beta virt. eigenvalues -- 0.14331 0.14475 0.14958 0.15333 0.15773 Beta virt. eigenvalues -- 0.16064 0.16788 0.16983 0.17453 0.18294 Beta virt. eigenvalues -- 0.18364 0.18577 0.19015 0.19964 0.20335 Beta virt. eigenvalues -- 0.20914 0.21399 0.22256 0.22403 0.22910 Beta virt. eigenvalues -- 0.23104 0.23407 0.24223 0.24416 0.25042 Beta virt. eigenvalues -- 0.25589 0.26058 0.26767 0.27102 0.27535 Beta virt. eigenvalues -- 0.27600 0.28252 0.28470 0.28794 0.29362 Beta virt. eigenvalues -- 0.29538 0.30150 0.30514 0.30976 0.31392 Beta virt. eigenvalues -- 0.32284 0.32525 0.32867 0.33572 0.34266 Beta virt. eigenvalues -- 0.34418 0.34508 0.35145 0.35884 0.36294 Beta virt. eigenvalues -- 0.36458 0.37077 0.37757 0.37835 0.38310 Beta virt. eigenvalues -- 0.38827 0.39591 0.39755 0.40110 0.40444 Beta virt. eigenvalues -- 0.40485 0.41174 0.41500 0.42112 0.42276 Beta virt. eigenvalues -- 0.42976 0.43214 0.43598 0.44159 0.44533 Beta virt. eigenvalues -- 0.44727 0.44991 0.45545 0.46245 0.46543 Beta virt. eigenvalues -- 0.47149 0.47216 0.47473 0.48125 0.48959 Beta virt. eigenvalues -- 0.49370 0.49921 0.50486 0.50748 0.51346 Beta virt. eigenvalues -- 0.51617 0.51998 0.52489 0.53352 0.53700 Beta virt. eigenvalues -- 0.53820 0.54395 0.55226 0.55568 0.56034 Beta virt. eigenvalues -- 0.56403 0.56856 0.57489 0.57627 0.58564 Beta virt. eigenvalues -- 0.59191 0.59755 0.60464 0.60629 0.61651 Beta virt. eigenvalues -- 0.62072 0.62481 0.62795 0.63736 0.63964 Beta virt. eigenvalues -- 0.65037 0.65729 0.66099 0.67172 0.67785 Beta virt. eigenvalues -- 0.68660 0.69043 0.69441 0.70212 0.70972 Beta virt. eigenvalues -- 0.71897 0.72259 0.72550 0.73317 0.73962 Beta virt. eigenvalues -- 0.74372 0.74915 0.75734 0.76306 0.76591 Beta virt. eigenvalues -- 0.77541 0.78070 0.78351 0.78492 0.79346 Beta virt. eigenvalues -- 0.80441 0.80945 0.81626 0.82033 0.82478 Beta virt. eigenvalues -- 0.82867 0.83836 0.84293 0.85081 0.85648 Beta virt. eigenvalues -- 0.86252 0.86875 0.87316 0.87711 0.88290 Beta virt. eigenvalues -- 0.88722 0.89009 0.90254 0.90889 0.91173 Beta virt. eigenvalues -- 0.91649 0.92476 0.92624 0.92884 0.93329 Beta virt. eigenvalues -- 0.93980 0.94406 0.94684 0.95801 0.96477 Beta virt. eigenvalues -- 0.96757 0.97275 0.97421 0.98582 0.99523 Beta virt. eigenvalues -- 0.99745 1.00468 1.00659 1.01408 1.02215 Beta virt. eigenvalues -- 1.02979 1.03316 1.03501 1.04017 1.04424 Beta virt. eigenvalues -- 1.04577 1.05255 1.06192 1.06531 1.07671 Beta virt. eigenvalues -- 1.08377 1.08912 1.09616 1.10257 1.10618 Beta virt. eigenvalues -- 1.10855 1.11519 1.12278 1.13431 1.13605 Beta virt. eigenvalues -- 1.14867 1.15367 1.16042 1.16583 1.17338 Beta virt. eigenvalues -- 1.17992 1.18124 1.18930 1.19953 1.20140 Beta virt. eigenvalues -- 1.20831 1.21222 1.21701 1.23609 1.24256 Beta virt. eigenvalues -- 1.24396 1.25801 1.25936 1.26396 1.26790 Beta virt. eigenvalues -- 1.26860 1.27453 1.28995 1.29760 1.30533 Beta virt. eigenvalues -- 1.31488 1.32251 1.32825 1.34384 1.34781 Beta virt. eigenvalues -- 1.35410 1.36408 1.37090 1.37734 1.38120 Beta virt. eigenvalues -- 1.38692 1.39184 1.40208 1.40864 1.41111 Beta virt. eigenvalues -- 1.41781 1.42837 1.43352 1.43891 1.44521 Beta virt. eigenvalues -- 1.45639 1.46167 1.46484 1.47055 1.47972 Beta virt. eigenvalues -- 1.48673 1.49345 1.49944 1.50439 1.51794 Beta virt. eigenvalues -- 1.52355 1.52598 1.53508 1.54265 1.55322 Beta virt. eigenvalues -- 1.55879 1.56628 1.56877 1.57641 1.58610 Beta virt. eigenvalues -- 1.59155 1.59913 1.60942 1.61480 1.62017 Beta virt. eigenvalues -- 1.62435 1.63084 1.63511 1.63816 1.64640 Beta virt. eigenvalues -- 1.65261 1.65964 1.66343 1.66900 1.67439 Beta virt. eigenvalues -- 1.68397 1.68866 1.69787 1.69887 1.71311 Beta virt. eigenvalues -- 1.71659 1.72089 1.73248 1.73877 1.75165 Beta virt. eigenvalues -- 1.75328 1.75672 1.76719 1.77675 1.77983 Beta virt. eigenvalues -- 1.78820 1.79036 1.80128 1.81039 1.81379 Beta virt. eigenvalues -- 1.81869 1.82580 1.84511 1.84838 1.85195 Beta virt. eigenvalues -- 1.85776 1.86656 1.88125 1.89188 1.89740 Beta virt. eigenvalues -- 1.90294 1.92163 1.92288 1.92938 1.93339 Beta virt. eigenvalues -- 1.94549 1.95943 1.96784 1.97439 1.99065 Beta virt. eigenvalues -- 1.99290 2.00033 2.00781 2.01146 2.02712 Beta virt. eigenvalues -- 2.04041 2.04425 2.04734 2.06541 2.06558 Beta virt. eigenvalues -- 2.07682 2.08494 2.09072 2.09837 2.11098 Beta virt. eigenvalues -- 2.11850 2.13183 2.13765 2.14382 2.16016 Beta virt. eigenvalues -- 2.16056 2.16908 2.17764 2.19684 2.20246 Beta virt. eigenvalues -- 2.21143 2.21743 2.22254 2.22803 2.23565 Beta virt. eigenvalues -- 2.24657 2.25959 2.26968 2.28304 2.29628 Beta virt. eigenvalues -- 2.30310 2.30620 2.31906 2.32819 2.33630 Beta virt. eigenvalues -- 2.35356 2.35962 2.36411 2.36871 2.37289 Beta virt. eigenvalues -- 2.39404 2.39512 2.42121 2.42624 2.43539 Beta virt. eigenvalues -- 2.43886 2.44891 2.46479 2.47805 2.49575 Beta virt. eigenvalues -- 2.50915 2.53186 2.53463 2.54757 2.55695 Beta virt. eigenvalues -- 2.56556 2.57723 2.60793 2.61842 2.63092 Beta virt. eigenvalues -- 2.64883 2.66018 2.67388 2.68500 2.69805 Beta virt. eigenvalues -- 2.71416 2.72083 2.73025 2.74561 2.75156 Beta virt. eigenvalues -- 2.76107 2.77794 2.80512 2.81271 2.84578 Beta virt. eigenvalues -- 2.87506 2.88677 2.89604 2.92028 2.94416 Beta virt. eigenvalues -- 2.96446 2.97115 2.99750 3.01898 3.03177 Beta virt. eigenvalues -- 3.04457 3.05217 3.06936 3.09706 3.10454 Beta virt. eigenvalues -- 3.14974 3.16390 3.18857 3.20759 3.21941 Beta virt. eigenvalues -- 3.25450 3.25756 3.26845 3.29173 3.31897 Beta virt. eigenvalues -- 3.32080 3.33569 3.34779 3.35439 3.36828 Beta virt. eigenvalues -- 3.37961 3.39758 3.41730 3.41757 3.41946 Beta virt. eigenvalues -- 3.44755 3.45150 3.47136 3.47910 3.49946 Beta virt. eigenvalues -- 3.50368 3.51382 3.52413 3.53355 3.54211 Beta virt. eigenvalues -- 3.54746 3.56289 3.57908 3.58502 3.59273 Beta virt. eigenvalues -- 3.60126 3.60704 3.61145 3.63181 3.64400 Beta virt. eigenvalues -- 3.65723 3.66819 3.68611 3.68863 3.70257 Beta virt. eigenvalues -- 3.70411 3.71027 3.71954 3.72092 3.73622 Beta virt. eigenvalues -- 3.75516 3.76328 3.76770 3.78103 3.79480 Beta virt. eigenvalues -- 3.80491 3.81083 3.81719 3.82824 3.83524 Beta virt. eigenvalues -- 3.84976 3.87837 3.89472 3.89770 3.91543 Beta virt. eigenvalues -- 3.92317 3.93352 3.94090 3.94958 3.96962 Beta virt. eigenvalues -- 3.97302 3.99052 4.00369 4.01752 4.03123 Beta virt. eigenvalues -- 4.03349 4.04324 4.04631 4.06893 4.07302 Beta virt. eigenvalues -- 4.07855 4.09956 4.10301 4.10960 4.12360 Beta virt. eigenvalues -- 4.13440 4.14492 4.15044 4.16754 4.17585 Beta virt. eigenvalues -- 4.18644 4.20920 4.21545 4.22271 4.23606 Beta virt. eigenvalues -- 4.24993 4.26423 4.27278 4.29780 4.30356 Beta virt. eigenvalues -- 4.32194 4.33596 4.34756 4.36247 4.37645 Beta virt. eigenvalues -- 4.38661 4.40788 4.42527 4.44487 4.45566 Beta virt. eigenvalues -- 4.47066 4.48706 4.48916 4.50371 4.51760 Beta virt. eigenvalues -- 4.53187 4.54295 4.55962 4.56913 4.57888 Beta virt. eigenvalues -- 4.59146 4.59550 4.61588 4.62284 4.63066 Beta virt. eigenvalues -- 4.64477 4.65205 4.67078 4.67918 4.69536 Beta virt. eigenvalues -- 4.70073 4.70311 4.72412 4.74001 4.75582 Beta virt. eigenvalues -- 4.77070 4.78934 4.78989 4.82094 4.83521 Beta virt. eigenvalues -- 4.84824 4.85934 4.87081 4.88710 4.89260 Beta virt. eigenvalues -- 4.91336 4.92341 4.93258 4.96045 4.98270 Beta virt. eigenvalues -- 4.98903 5.00994 5.03342 5.04013 5.05693 Beta virt. eigenvalues -- 5.06563 5.07559 5.08747 5.09911 5.11425 Beta virt. eigenvalues -- 5.13625 5.14491 5.15705 5.16803 5.17309 Beta virt. eigenvalues -- 5.18351 5.19123 5.21504 5.22043 5.25073 Beta virt. eigenvalues -- 5.26035 5.27110 5.28065 5.29190 5.30083 Beta virt. eigenvalues -- 5.31864 5.32714 5.34200 5.35129 5.36422 Beta virt. eigenvalues -- 5.39937 5.41108 5.42573 5.46155 5.47261 Beta virt. eigenvalues -- 5.49430 5.51115 5.51869 5.53608 5.55210 Beta virt. eigenvalues -- 5.56455 5.60438 5.61073 5.64455 5.66740 Beta virt. eigenvalues -- 5.68636 5.71083 5.77712 5.80147 5.82811 Beta virt. eigenvalues -- 5.84667 5.85623 5.88572 5.90035 5.91241 Beta virt. eigenvalues -- 5.94088 5.95589 5.96420 5.98524 6.01022 Beta virt. eigenvalues -- 6.02613 6.05120 6.06721 6.08761 6.12496 Beta virt. eigenvalues -- 6.13991 6.15719 6.16584 6.26444 6.30691 Beta virt. eigenvalues -- 6.32713 6.33127 6.35330 6.37613 6.40114 Beta virt. eigenvalues -- 6.46553 6.48063 6.51675 6.54825 6.57466 Beta virt. eigenvalues -- 6.58494 6.60250 6.61639 6.65345 6.67255 Beta virt. eigenvalues -- 6.68138 6.69440 6.70558 6.71509 6.74262 Beta virt. eigenvalues -- 6.75431 6.77282 6.81843 6.85061 6.89053 Beta virt. eigenvalues -- 6.91403 6.92440 6.94580 6.95285 6.95973 Beta virt. eigenvalues -- 7.00715 7.05006 7.06331 7.09142 7.11602 Beta virt. eigenvalues -- 7.15448 7.22089 7.23722 7.25364 7.29117 Beta virt. eigenvalues -- 7.29923 7.36817 7.38362 7.44741 7.49425 Beta virt. eigenvalues -- 7.55276 7.61400 7.75137 7.83237 7.88157 Beta virt. eigenvalues -- 8.04658 8.22829 8.39974 8.42098 13.82298 Beta virt. eigenvalues -- 15.20807 15.78422 15.85890 17.67823 17.85486 Beta virt. eigenvalues -- 18.05787 18.16550 18.74765 19.88646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.432122 0.366438 -0.032723 -0.035981 0.060890 -0.089029 2 C 0.366438 6.776970 0.279296 0.552420 -0.689665 -0.016512 3 H -0.032723 0.279296 0.422248 -0.019428 -0.074967 0.043541 4 H -0.035981 0.552420 -0.019428 0.539908 -0.157040 0.037152 5 C 0.060890 -0.689665 -0.074967 -0.157040 7.794722 -0.778843 6 C -0.089029 -0.016512 0.043541 0.037152 -0.778843 6.875516 7 H -0.036698 -0.039084 0.015375 -0.000580 -0.336240 0.505497 8 H -0.002300 -0.000873 0.007283 0.003241 0.017811 0.139171 9 C 0.005088 0.003219 -0.006392 -0.004878 -0.060000 -0.150412 10 H 0.005434 0.002944 -0.013950 0.005775 0.035462 -0.117175 11 C 0.001001 -0.020823 0.004286 -0.001185 0.005089 0.053539 12 H 0.000603 0.001054 -0.000041 -0.000110 -0.002363 0.000093 13 H 0.000885 -0.001469 -0.001204 -0.000114 0.017776 -0.007125 14 H -0.000164 0.002511 0.001434 -0.000092 -0.013447 -0.003168 15 C 0.028973 0.014432 -0.005147 -0.063942 -0.591677 -0.110620 16 H -0.002944 -0.010099 0.006010 -0.001197 0.017573 -0.018592 17 H 0.002597 0.013315 -0.000581 -0.004858 -0.093494 -0.038889 18 H 0.003738 -0.020407 -0.004463 -0.015643 -0.115129 -0.008386 19 O 0.011963 0.001985 -0.003169 0.023911 -0.564898 0.183760 20 O -0.005847 0.010012 0.000717 -0.003132 -0.061991 -0.002469 21 O -0.003157 0.013871 0.008421 0.000392 -0.082599 0.029053 22 O 0.001091 -0.003592 -0.003354 -0.000111 0.005194 -0.016694 23 H 0.000122 0.002976 0.000394 0.000388 -0.003852 0.003351 7 8 9 10 11 12 1 H -0.036698 -0.002300 0.005088 0.005434 0.001001 0.000603 2 C -0.039084 -0.000873 0.003219 0.002944 -0.020823 0.001054 3 H 0.015375 0.007283 -0.006392 -0.013950 0.004286 -0.000041 4 H -0.000580 0.003241 -0.004878 0.005775 -0.001185 -0.000110 5 C -0.336240 0.017811 -0.060000 0.035462 0.005089 -0.002363 6 C 0.505497 0.139171 -0.150412 -0.117175 0.053539 0.000093 7 H 0.625107 -0.043069 0.026105 -0.047843 0.014161 -0.011163 8 H -0.043069 0.740769 -0.042224 0.072877 -0.071754 -0.017553 9 C 0.026105 -0.042224 5.934257 0.376689 -0.534767 -0.030211 10 H -0.047843 0.072877 0.376689 0.755021 -0.191725 -0.013988 11 C 0.014161 -0.071754 -0.534767 -0.191725 6.629924 0.449135 12 H -0.011163 -0.017553 -0.030211 -0.013988 0.449135 0.382790 13 H -0.009250 -0.019313 -0.008614 -0.001417 0.373024 0.006967 14 H 0.005516 -0.017367 -0.046192 -0.049121 0.456219 0.000475 15 C 0.014142 -0.089224 -0.095028 -0.007207 0.006111 0.002911 16 H 0.004094 0.016008 0.008065 0.005552 -0.002775 -0.000132 17 H 0.000697 -0.028403 -0.003377 -0.002480 0.001234 0.000258 18 H -0.000993 -0.010354 -0.007812 -0.001687 0.001322 0.000150 19 O 0.038141 0.023258 0.001537 0.007101 -0.006349 -0.000068 20 O -0.011683 -0.049393 -0.003652 -0.003328 0.000088 0.001434 21 O 0.006574 -0.019996 0.000216 -0.017208 0.008885 0.001302 22 O -0.002663 -0.012802 -0.194608 0.009329 0.071599 0.006999 23 H -0.000430 0.000885 0.006049 0.035401 -0.019243 -0.001089 13 14 15 16 17 18 1 H 0.000885 -0.000164 0.028973 -0.002944 0.002597 0.003738 2 C -0.001469 0.002511 0.014432 -0.010099 0.013315 -0.020407 3 H -0.001204 0.001434 -0.005147 0.006010 -0.000581 -0.004463 4 H -0.000114 -0.000092 -0.063942 -0.001197 -0.004858 -0.015643 5 C 0.017776 -0.013447 -0.591677 0.017573 -0.093494 -0.115129 6 C -0.007125 -0.003168 -0.110620 -0.018592 -0.038889 -0.008386 7 H -0.009250 0.005516 0.014142 0.004094 0.000697 -0.000993 8 H -0.019313 -0.017367 -0.089224 0.016008 -0.028403 -0.010354 9 C -0.008614 -0.046192 -0.095028 0.008065 -0.003377 -0.007812 10 H -0.001417 -0.049121 -0.007207 0.005552 -0.002480 -0.001687 11 C 0.373024 0.456219 0.006111 -0.002775 0.001234 0.001322 12 H 0.006967 0.000475 0.002911 -0.000132 0.000258 0.000150 13 H 0.398440 -0.018197 -0.000681 -0.000794 -0.000102 0.000136 14 H -0.018197 0.419946 -0.000586 -0.000802 0.000258 0.000039 15 C -0.000681 -0.000586 6.933591 0.247844 0.491218 0.540477 16 H -0.000794 -0.000802 0.247844 0.371464 -0.025387 -0.031588 17 H -0.000102 0.000258 0.491218 -0.025387 0.381388 0.025508 18 H 0.000136 0.000039 0.540477 -0.031588 0.025508 0.418259 19 O -0.000550 -0.000506 0.074316 0.000415 0.002866 0.017395 20 O 0.000354 0.000466 0.032260 -0.004722 0.006465 0.007714 21 O 0.004481 -0.016196 0.011862 0.011303 0.002917 -0.001629 22 O 0.006809 -0.017528 0.010317 -0.000489 0.001403 0.000805 23 H -0.000717 -0.001827 0.000399 -0.000689 -0.000043 -0.000080 19 20 21 22 23 1 H 0.011963 -0.005847 -0.003157 0.001091 0.000122 2 C 0.001985 0.010012 0.013871 -0.003592 0.002976 3 H -0.003169 0.000717 0.008421 -0.003354 0.000394 4 H 0.023911 -0.003132 0.000392 -0.000111 0.000388 5 C -0.564898 -0.061991 -0.082599 0.005194 -0.003852 6 C 0.183760 -0.002469 0.029053 -0.016694 0.003351 7 H 0.038141 -0.011683 0.006574 -0.002663 -0.000430 8 H 0.023258 -0.049393 -0.019996 -0.012802 0.000885 9 C 0.001537 -0.003652 0.000216 -0.194608 0.006049 10 H 0.007101 -0.003328 -0.017208 0.009329 0.035401 11 C -0.006349 0.000088 0.008885 0.071599 -0.019243 12 H -0.000068 0.001434 0.001302 0.006999 -0.001089 13 H -0.000550 0.000354 0.004481 0.006809 -0.000717 14 H -0.000506 0.000466 -0.016196 -0.017528 -0.001827 15 C 0.074316 0.032260 0.011862 0.010317 0.000399 16 H 0.000415 -0.004722 0.011303 -0.000489 -0.000689 17 H 0.002866 0.006465 0.002917 0.001403 -0.000043 18 H 0.017395 0.007714 -0.001629 0.000805 -0.000080 19 O 8.806887 -0.301129 0.006616 -0.000062 -0.000003 20 O -0.301129 8.807091 0.001597 0.000181 0.000030 21 O 0.006616 0.001597 8.650076 -0.179090 0.018008 22 O -0.000062 0.000181 -0.179090 8.469495 0.204229 23 H -0.000003 0.000030 0.018008 0.204229 0.590441 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001471 0.003733 0.004972 -0.002254 -0.005480 -0.001849 2 C 0.003733 0.006233 -0.003138 -0.003709 0.017573 -0.005103 3 H 0.004972 -0.003138 -0.004794 0.000457 0.004365 -0.002431 4 H -0.002254 -0.003709 0.000457 0.000022 0.001011 0.001409 5 C -0.005480 0.017573 0.004365 0.001011 -0.079043 0.056474 6 C -0.001849 -0.005103 -0.002431 0.001409 0.056474 0.089452 7 H 0.003273 -0.010057 -0.001421 -0.000602 -0.001128 -0.054586 8 H 0.000409 -0.004021 -0.000670 -0.000309 -0.015537 -0.069770 9 C -0.000913 -0.006967 -0.000259 -0.000246 -0.028297 -0.009104 10 H -0.000375 -0.001823 0.000119 -0.000012 -0.006112 -0.005812 11 C -0.000151 0.001513 0.000175 -0.000011 0.001544 0.006499 12 H 0.000024 0.000091 -0.000014 -0.000007 0.002385 0.002211 13 H 0.000012 0.000236 0.000072 -0.000005 0.000268 0.002444 14 H 0.000039 0.000077 -0.000014 -0.000022 0.000657 0.000203 15 C -0.000864 0.007373 0.001919 0.003029 0.017345 0.019295 16 H 0.000352 -0.009175 -0.002342 -0.001090 0.006862 -0.014959 17 H 0.000106 0.005095 0.000733 0.000524 0.002265 0.009499 18 H -0.000343 0.008303 0.001583 0.000845 -0.009902 0.004266 19 O -0.000263 0.007920 0.001338 0.000863 -0.021820 -0.030445 20 O 0.000006 -0.001407 -0.000199 0.000380 0.045614 0.015548 21 O 0.000341 -0.001422 -0.000472 -0.000075 0.003158 -0.004758 22 O 0.000002 0.000240 0.000108 0.000004 -0.000014 0.001913 23 H 0.000002 0.000126 0.000033 0.000005 -0.000199 0.000457 7 8 9 10 11 12 1 H 0.003273 0.000409 -0.000913 -0.000375 -0.000151 0.000024 2 C -0.010057 -0.004021 -0.006967 -0.001823 0.001513 0.000091 3 H -0.001421 -0.000670 -0.000259 0.000119 0.000175 -0.000014 4 H -0.000602 -0.000309 -0.000246 -0.000012 -0.000011 -0.000007 5 C -0.001128 -0.015537 -0.028297 -0.006112 0.001544 0.002385 6 C -0.054586 -0.069770 -0.009104 -0.005812 0.006499 0.002211 7 H 0.024957 0.028402 0.013117 0.008412 -0.007065 -0.003421 8 H 0.028402 0.055269 0.014479 0.005856 -0.010124 -0.002143 9 C 0.013117 0.014479 0.026028 0.000196 -0.000232 -0.002260 10 H 0.008412 0.005856 0.000196 0.006530 -0.004008 -0.000613 11 C -0.007065 -0.010124 -0.000232 -0.004008 0.006843 0.001608 12 H -0.003421 -0.002143 -0.002260 -0.000613 0.001608 0.000877 13 H -0.000599 -0.001461 -0.001573 -0.000264 0.000266 0.000525 14 H -0.002899 -0.003026 -0.005108 -0.002153 0.002743 0.000826 15 C 0.004005 -0.000006 -0.005110 -0.002160 0.000496 0.000100 16 H 0.002007 0.006477 0.008563 0.001954 -0.000983 -0.000156 17 H -0.001625 -0.005067 -0.005702 -0.000990 0.000694 0.000161 18 H -0.000838 -0.002833 -0.003789 -0.000893 0.000307 0.000057 19 O 0.016457 0.015111 0.009111 0.002440 -0.001212 -0.000762 20 O -0.020677 -0.013729 -0.004356 -0.000507 0.001301 0.000388 21 O 0.000030 0.000714 0.003055 0.001332 -0.000912 -0.000225 22 O -0.000405 -0.000720 -0.001908 -0.000783 0.000810 0.000165 23 H -0.000062 -0.000109 -0.000255 -0.000226 0.000121 0.000026 13 14 15 16 17 18 1 H 0.000012 0.000039 -0.000864 0.000352 0.000106 -0.000343 2 C 0.000236 0.000077 0.007373 -0.009175 0.005095 0.008303 3 H 0.000072 -0.000014 0.001919 -0.002342 0.000733 0.001583 4 H -0.000005 -0.000022 0.003029 -0.001090 0.000524 0.000845 5 C 0.000268 0.000657 0.017345 0.006862 0.002265 -0.009902 6 C 0.002444 0.000203 0.019295 -0.014959 0.009499 0.004266 7 H -0.000599 -0.002899 0.004005 0.002007 -0.001625 -0.000838 8 H -0.001461 -0.003026 -0.000006 0.006477 -0.005067 -0.002833 9 C -0.001573 -0.005108 -0.005110 0.008563 -0.005702 -0.003789 10 H -0.000264 -0.002153 -0.002160 0.001954 -0.000990 -0.000893 11 C 0.000266 0.002743 0.000496 -0.000983 0.000694 0.000307 12 H 0.000525 0.000826 0.000100 -0.000156 0.000161 0.000057 13 H 0.000193 -0.000268 -0.000184 -0.000042 0.000051 0.000004 14 H -0.000268 0.008763 -0.000021 -0.000105 0.000113 0.000030 15 C -0.000184 -0.000021 -0.020117 0.005565 -0.007192 -0.002904 16 H -0.000042 -0.000105 0.005565 0.011431 -0.005271 -0.010448 17 H 0.000051 0.000113 -0.007192 -0.005271 0.000683 0.006400 18 H 0.000004 0.000030 -0.002904 -0.010448 0.006400 0.010978 19 O -0.000102 -0.000240 -0.012329 -0.003630 0.002638 0.008179 20 O 0.000191 0.000129 -0.008108 0.004384 -0.007372 -0.009249 21 O 0.000130 -0.000872 -0.000474 0.000931 -0.000336 -0.000344 22 O 0.000015 0.000787 0.000041 -0.000289 0.000121 0.000094 23 H 0.000000 0.000112 0.000086 -0.000102 0.000030 0.000027 19 20 21 22 23 1 H -0.000263 0.000006 0.000341 0.000002 0.000002 2 C 0.007920 -0.001407 -0.001422 0.000240 0.000126 3 H 0.001338 -0.000199 -0.000472 0.000108 0.000033 4 H 0.000863 0.000380 -0.000075 0.000004 0.000005 5 C -0.021820 0.045614 0.003158 -0.000014 -0.000199 6 C -0.030445 0.015548 -0.004758 0.001913 0.000457 7 H 0.016457 -0.020677 0.000030 -0.000405 -0.000062 8 H 0.015111 -0.013729 0.000714 -0.000720 -0.000109 9 C 0.009111 -0.004356 0.003055 -0.001908 -0.000255 10 H 0.002440 -0.000507 0.001332 -0.000783 -0.000226 11 C -0.001212 0.001301 -0.000912 0.000810 0.000121 12 H -0.000762 0.000388 -0.000225 0.000165 0.000026 13 H -0.000102 0.000191 0.000130 0.000015 0.000000 14 H -0.000240 0.000129 -0.000872 0.000787 0.000112 15 C -0.012329 -0.008108 -0.000474 0.000041 0.000086 16 H -0.003630 0.004384 0.000931 -0.000289 -0.000102 17 H 0.002638 -0.007372 -0.000336 0.000121 0.000030 18 H 0.008179 -0.009249 -0.000344 0.000094 0.000027 19 O 0.478946 -0.175686 -0.000193 -0.000059 -0.000007 20 O -0.175686 0.877895 -0.000159 0.000018 0.000000 21 O -0.000193 -0.000159 0.001102 -0.000652 -0.000270 22 O -0.000059 0.000018 -0.000652 0.000343 0.000138 23 H -0.000007 0.000000 -0.000270 0.000138 0.000077 Mulliken charges and spin densities: 1 2 1 H 0.287897 -0.000692 2 C -1.238922 0.011690 3 H 0.376414 0.000120 4 H 0.145106 0.000208 5 C 1.671688 -0.008010 6 C -0.512759 0.010851 7 H 0.284287 -0.004723 8 H 0.403325 -0.002809 9 C 0.826942 -0.001532 10 H 0.155544 0.000110 11 C -1.226997 0.000221 12 H 0.222546 -0.000157 13 H 0.260675 -0.000090 14 H 0.298330 -0.000251 15 C -1.444742 -0.000217 16 H 0.411882 -0.000067 17 H 0.267490 -0.004443 18 H 0.202629 -0.000472 19 O -0.323417 0.296256 20 O -0.421063 0.704403 21 O -0.455700 -0.000374 22 O -0.356456 -0.000031 23 H 0.165299 0.000009 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.429505 0.011326 5 C 1.671688 -0.008010 6 C 0.174853 0.003319 9 C 0.982487 -0.001422 11 C -0.445445 -0.000278 15 C -0.562740 -0.005198 19 O -0.323417 0.296256 20 O -0.421063 0.704403 21 O -0.455700 -0.000374 22 O -0.191157 -0.000022 APT charges: 1 1 H 0.001103 2 C -0.020748 3 H 0.008786 4 H 0.008828 5 C 0.460084 6 C -0.029198 7 H -0.005563 8 H 0.006257 9 C 0.474053 10 H -0.055112 11 C -0.020349 12 H 0.003502 13 H 0.000141 14 H 0.009419 15 C -0.044968 16 H 0.041650 17 H 0.019018 18 H -0.007159 19 O -0.323331 20 O -0.135037 21 O -0.329108 22 O -0.303034 23 H 0.240765 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.002032 5 C 0.460084 6 C -0.028504 9 C 0.418941 11 C -0.007286 15 C 0.008541 19 O -0.323331 20 O -0.135037 21 O -0.329108 22 O -0.062269 Electronic spatial extent (au): = 1764.3684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8126 Y= -1.7013 Z= 1.9435 Tot= 3.1556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.9827 YY= -56.2470 ZZ= -61.2371 XY= 2.7815 XZ= 2.2684 YZ= -0.6628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4938 YY= 7.2420 ZZ= 2.2518 XY= 2.7815 XZ= 2.2684 YZ= -0.6628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.6255 YYY= -12.4879 ZZZ= -2.5762 XYY= 14.0920 XXY= -20.0705 XXZ= 9.1262 XZZ= -2.2627 YZZ= 0.8966 YYZ= 2.2636 XYZ= -5.1215 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1529.0446 YYYY= -474.0210 ZZZZ= -285.3495 XXXY= -6.2089 XXXZ= 13.3684 YYYX= -53.6907 YYYZ= -0.4846 ZZZX= -0.9385 ZZZY= -1.0928 XXYY= -287.1632 XXZZ= -290.0952 YYZZ= -128.8773 XXYZ= -6.0059 YYXZ= -0.3875 ZZXY= -5.7221 N-N= 6.006620021665D+02 E-N=-2.459129619405D+03 KE= 5.340847455410D+02 Exact polarizability: 104.845 -3.419 93.927 3.434 -2.803 85.301 Approx polarizability: 102.879 -6.742 99.980 3.550 -4.622 97.969 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00007 -0.29631 -0.10573 -0.09884 2 C(13) -0.00103 -1.16055 -0.41411 -0.38712 3 H(1) -0.00046 -2.07221 -0.73942 -0.69122 4 H(1) -0.00012 -0.55195 -0.19695 -0.18411 5 C(13) -0.00941 -10.57630 -3.77389 -3.52787 6 C(13) 0.00272 3.06218 1.09266 1.02143 7 H(1) -0.00031 -1.38848 -0.49544 -0.46315 8 H(1) 0.00019 0.86725 0.30946 0.28928 9 C(13) -0.00093 -1.04519 -0.37295 -0.34864 10 H(1) 0.00016 0.73457 0.26211 0.24503 11 C(13) 0.00067 0.75445 0.26921 0.25166 12 H(1) -0.00001 -0.02950 -0.01053 -0.00984 13 H(1) -0.00001 -0.03850 -0.01374 -0.01284 14 H(1) 0.00005 0.23894 0.08526 0.07970 15 C(13) 0.00294 3.30949 1.18091 1.10393 16 H(1) -0.00036 -1.60226 -0.57173 -0.53446 17 H(1) -0.00015 -0.66281 -0.23651 -0.22109 18 H(1) -0.00023 -1.04061 -0.37132 -0.34711 19 O(17) 0.03978 -24.11314 -8.60417 -8.04328 20 O(17) 0.03982 -24.13751 -8.61286 -8.05141 21 O(17) -0.00017 0.10412 0.03715 0.03473 22 O(17) -0.00007 0.04084 0.01457 0.01362 23 H(1) 0.00000 0.00244 0.00087 0.00082 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000312 -0.002581 0.002893 2 Atom 0.000688 0.001309 -0.001996 3 Atom 0.000875 0.000495 -0.001370 4 Atom -0.003720 0.004079 -0.000359 5 Atom 0.008599 -0.001520 -0.007079 6 Atom 0.013777 -0.002902 -0.010875 7 Atom 0.009386 -0.004353 -0.005033 8 Atom 0.011307 -0.006925 -0.004381 9 Atom 0.003465 -0.001788 -0.001678 10 Atom 0.002613 -0.001536 -0.001076 11 Atom 0.002413 -0.000910 -0.001503 12 Atom 0.001659 -0.000703 -0.000956 13 Atom 0.001980 -0.000913 -0.001067 14 Atom 0.001341 -0.000655 -0.000686 15 Atom -0.008785 -0.002272 0.011057 16 Atom 0.001691 0.000512 -0.002203 17 Atom -0.001849 0.000827 0.001023 18 Atom -0.004406 0.008580 -0.004174 19 Atom -0.303155 0.692010 -0.388855 20 Atom -0.603099 1.250210 -0.647111 21 Atom 0.002632 -0.001137 -0.001494 22 Atom 0.000889 -0.000429 -0.000459 23 Atom 0.000901 -0.000292 -0.000609 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002579 0.005432 -0.003474 2 Atom -0.004977 0.004868 -0.004162 3 Atom -0.002995 0.002019 -0.001713 4 Atom -0.003163 0.002388 -0.006190 5 Atom -0.009699 0.001494 -0.000542 6 Atom 0.009582 -0.004092 -0.006803 7 Atom 0.006322 0.006059 0.001935 8 Atom 0.001670 -0.004141 -0.001194 9 Atom -0.000020 0.000069 -0.000080 10 Atom -0.000727 0.001622 -0.000288 11 Atom 0.001218 0.000331 0.000059 12 Atom 0.001051 0.000733 0.000307 13 Atom 0.000876 -0.000367 -0.000185 14 Atom 0.000195 0.000220 0.000006 15 Atom -0.008499 -0.004172 0.012315 16 Atom -0.004673 -0.001539 0.001730 17 Atom -0.008257 -0.006969 0.007130 18 Atom -0.002841 -0.000864 0.004122 19 Atom 0.840600 0.469318 0.868793 20 Atom 1.561193 0.856358 1.552278 21 Atom -0.001372 -0.000295 0.000155 22 Atom -0.000326 0.000153 -0.000044 23 Atom -0.000724 0.000097 -0.000034 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0044 -2.334 -0.833 -0.779 0.7726 -0.1027 -0.6266 1 H(1) Bbb -0.0042 -2.267 -0.809 -0.756 0.3024 0.9272 0.2209 Bcc 0.0086 4.601 1.642 1.535 0.5583 -0.3602 0.7474 Baa -0.0057 -0.769 -0.275 -0.257 -0.5499 0.1014 0.8291 2 C(13) Bbb -0.0038 -0.508 -0.181 -0.169 0.5632 0.7781 0.2783 Bcc 0.0095 1.277 0.456 0.426 -0.6168 0.6200 -0.4849 Baa -0.0026 -1.367 -0.488 -0.456 -0.5603 -0.0875 0.8236 3 H(1) Bbb -0.0023 -1.203 -0.429 -0.401 0.4794 0.7766 0.4087 Bcc 0.0048 2.570 0.917 0.857 0.6754 -0.6239 0.3932 Baa -0.0050 -2.648 -0.945 -0.883 0.8522 -0.0579 -0.5201 4 H(1) Bbb -0.0047 -2.481 -0.885 -0.828 0.4389 0.6201 0.6502 Bcc 0.0096 5.129 1.830 1.711 -0.2848 0.7824 -0.5539 Baa -0.0076 -1.023 -0.365 -0.341 0.4561 0.6733 -0.5819 5 C(13) Bbb -0.0070 -0.935 -0.334 -0.312 0.2521 0.5294 0.8101 Bcc 0.0146 1.958 0.699 0.653 0.8535 -0.5162 0.0717 Baa -0.0148 -1.991 -0.711 -0.664 -0.0554 0.5275 0.8477 6 C(13) Bbb -0.0047 -0.636 -0.227 -0.212 -0.4841 0.7284 -0.4849 Bcc 0.0196 2.628 0.938 0.876 0.8733 0.4372 -0.2150 Baa -0.0074 -3.948 -1.409 -1.317 -0.4430 0.4142 0.7951 7 H(1) Bbb -0.0066 -3.507 -1.252 -1.170 -0.1383 0.8447 -0.5171 Bcc 0.0140 7.456 2.660 2.487 0.8858 0.3390 0.3169 Baa -0.0074 -3.947 -1.408 -1.317 -0.0022 0.9308 0.3654 8 H(1) Bbb -0.0051 -2.733 -0.975 -0.912 0.2622 -0.3521 0.8985 Bcc 0.0125 6.680 2.384 2.228 0.9650 0.0978 -0.2433 Baa -0.0018 -0.246 -0.088 -0.082 -0.0027 0.8843 0.4669 9 C(13) Bbb -0.0016 -0.220 -0.078 -0.073 -0.0137 -0.4669 0.8842 Bcc 0.0035 0.465 0.166 0.155 0.9999 -0.0040 0.0134 Baa -0.0017 -0.903 -0.322 -0.301 -0.2705 0.3755 0.8865 10 H(1) Bbb -0.0017 -0.884 -0.315 -0.295 0.2710 0.9133 -0.3041 Bcc 0.0033 1.787 0.638 0.596 0.9238 -0.1580 0.3488 Baa -0.0015 -0.206 -0.074 -0.069 -0.1331 0.1661 0.9771 11 C(13) Bbb -0.0013 -0.174 -0.062 -0.058 -0.2896 0.9363 -0.1987 Bcc 0.0028 0.381 0.136 0.127 0.9479 0.3094 0.0765 Baa -0.0012 -0.620 -0.221 -0.207 -0.0689 -0.4400 0.8954 12 H(1) Bbb -0.0011 -0.583 -0.208 -0.194 -0.4163 0.8283 0.3750 Bcc 0.0023 1.203 0.429 0.401 0.9066 0.3469 0.2402 Baa -0.0012 -0.650 -0.232 -0.217 -0.1439 0.7808 0.6080 13 H(1) Bbb -0.0011 -0.563 -0.201 -0.188 0.2575 -0.5637 0.7848 Bcc 0.0023 1.213 0.433 0.405 0.9555 0.2696 -0.1199 Baa -0.0007 -0.381 -0.136 -0.127 -0.1318 0.3368 0.9323 14 H(1) Bbb -0.0007 -0.356 -0.127 -0.119 -0.0529 0.9368 -0.3459 Bcc 0.0014 0.738 0.263 0.246 0.9899 0.0949 0.1056 Baa -0.0153 -2.056 -0.734 -0.686 0.7307 0.6556 -0.1905 15 C(13) Bbb -0.0053 -0.709 -0.253 -0.236 0.6280 -0.5359 0.5643 Bcc 0.0206 2.765 0.987 0.922 -0.2679 0.5320 0.8033 Baa -0.0037 -1.970 -0.703 -0.657 0.5801 0.7626 -0.2862 16 H(1) Bbb -0.0027 -1.458 -0.520 -0.486 0.3810 0.0566 0.9229 Bcc 0.0064 3.428 1.223 1.143 0.7200 -0.6444 -0.2577 Baa -0.0090 -4.797 -1.712 -1.600 0.8102 0.5631 0.1629 17 H(1) Bbb -0.0060 -3.186 -1.137 -1.063 0.2282 -0.5589 0.7972 Bcc 0.0150 7.983 2.848 2.663 -0.5400 0.6087 0.5813 Baa -0.0054 -2.877 -1.026 -0.960 0.0617 -0.2709 0.9606 18 H(1) Bbb -0.0050 -2.668 -0.952 -0.890 0.9785 0.2061 -0.0047 Bcc 0.0104 5.545 1.978 1.849 -0.1968 0.9403 0.2778 Baa -0.8716 63.070 22.505 21.038 -0.0170 -0.4786 0.8779 19 O(17) Bbb -0.7778 56.282 20.083 18.774 0.8967 -0.3956 -0.1983 Bcc 1.6494 -119.352 -42.588 -39.811 0.4422 0.7838 0.4359 Baa -1.5232 110.221 39.330 36.766 0.3130 -0.5919 0.7427 20 O(17) Bbb -1.4773 106.896 38.143 35.657 0.8401 -0.1922 -0.5072 Bcc 3.0005 -217.118 -77.473 -72.423 0.4430 0.7828 0.4371 Baa -0.0016 0.117 0.042 0.039 0.2359 0.8365 -0.4945 21 O(17) Bbb -0.0015 0.108 0.038 0.036 0.2127 0.4521 0.8662 Bcc 0.0031 -0.224 -0.080 -0.075 0.9482 -0.3096 -0.0712 Baa -0.0005 0.037 0.013 0.012 0.1949 0.9494 0.2461 22 O(17) Bbb -0.0005 0.034 0.012 0.011 -0.1602 -0.2167 0.9630 Bcc 0.0010 -0.071 -0.025 -0.024 0.9676 -0.2272 0.1098 Baa -0.0006 -0.341 -0.122 -0.114 0.4095 0.8161 -0.4077 23 H(1) Bbb -0.0006 -0.326 -0.116 -0.109 0.1284 0.3908 0.9115 Bcc 0.0012 0.666 0.238 0.222 0.9032 -0.4256 0.0553 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.8450 -3.2699 -0.0008 0.0009 0.0009 6.9408 Low frequencies --- 39.6199 100.5574 108.7049 Diagonal vibrational polarizability: 19.5655791 29.5807030 66.5302118 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 -- 39.5499 100.5570 108.7015 Red. masses -- 4.0378 6.0497 3.1100 Frc consts -- 0.0037 0.0360 0.0217 IR Inten -- 1.2268 0.7209 5.7435 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.15 0.10 0.06 0.01 0.01 -0.24 -0.12 0.06 2 6 -0.12 0.09 0.14 0.10 0.04 -0.02 -0.08 -0.07 0.01 3 1 -0.14 0.05 0.24 0.14 0.10 -0.03 -0.02 0.02 0.07 4 1 -0.15 0.13 0.14 0.15 -0.02 -0.06 -0.04 -0.15 -0.13 5 6 -0.02 0.00 0.07 0.07 0.09 0.01 0.01 0.01 0.04 6 6 0.01 -0.03 0.08 0.03 0.13 0.07 0.00 0.04 0.20 7 1 0.04 -0.04 0.10 0.05 0.06 0.16 0.02 -0.07 0.34 8 1 -0.01 0.00 0.09 -0.02 0.22 0.11 -0.06 0.19 0.26 9 6 0.01 -0.06 0.03 0.04 0.07 -0.01 0.02 0.02 0.07 10 1 0.03 -0.20 -0.03 0.05 0.00 -0.04 0.12 0.12 0.10 11 6 0.00 -0.04 0.19 0.12 0.02 0.05 0.03 -0.02 -0.17 12 1 0.02 -0.15 0.31 0.23 -0.02 0.14 0.06 0.11 -0.29 13 1 -0.03 0.12 0.25 0.10 0.11 0.09 -0.02 -0.19 -0.24 14 1 0.01 -0.06 0.12 0.11 -0.09 -0.03 0.04 0.01 -0.18 15 6 0.04 -0.09 0.14 0.10 0.13 -0.02 0.11 0.09 -0.03 16 1 0.03 -0.15 0.25 0.10 0.11 0.01 0.09 0.02 0.08 17 1 0.15 -0.15 0.07 0.15 0.15 -0.02 0.28 0.15 -0.03 18 1 -0.01 -0.04 0.13 0.08 0.15 -0.08 0.03 0.14 -0.17 19 8 -0.02 0.05 -0.06 0.05 0.04 0.06 -0.01 -0.01 -0.03 20 8 0.05 -0.05 -0.16 -0.20 -0.31 -0.11 0.03 -0.03 -0.06 21 8 0.00 0.07 -0.12 -0.05 0.10 -0.08 -0.11 -0.08 0.13 22 8 0.03 0.05 -0.22 -0.19 -0.22 0.06 0.00 0.05 -0.12 23 1 0.06 -0.01 -0.36 -0.43 -0.24 -0.11 0.13 0.12 0.12 4 5 6 A A A Frequencies -- 124.8944 180.6621 206.1310 Red. masses -- 5.9694 2.8572 1.1224 Frc consts -- 0.0549 0.0549 0.0281 IR Inten -- 1.5243 10.4462 77.9903 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.03 0.04 -0.23 -0.15 0.06 -0.05 0.04 0.00 2 6 0.03 0.00 0.06 -0.13 -0.10 0.01 0.00 0.02 0.01 3 1 0.07 0.06 0.13 -0.09 -0.06 0.06 0.04 0.07 0.04 4 1 0.07 -0.06 0.03 -0.11 -0.15 -0.11 0.03 -0.01 -0.01 5 6 0.05 -0.05 0.02 -0.03 -0.03 0.04 0.00 0.01 0.00 6 6 -0.06 0.04 0.06 0.01 -0.07 0.09 -0.01 0.01 0.00 7 1 -0.08 -0.03 0.13 0.07 -0.12 0.18 0.00 0.01 0.01 8 1 -0.13 0.10 0.10 -0.08 0.03 0.13 0.00 0.02 0.00 9 6 -0.04 0.08 -0.04 0.05 -0.02 -0.05 -0.01 -0.01 0.00 10 1 0.04 0.04 -0.06 0.17 -0.05 -0.08 -0.01 -0.01 0.00 11 6 -0.06 0.10 -0.05 -0.08 0.08 -0.11 0.02 -0.03 -0.01 12 1 0.03 0.05 0.03 0.03 -0.02 0.04 -0.11 0.08 -0.19 13 1 -0.18 0.16 -0.01 -0.36 0.18 -0.04 0.21 -0.20 -0.10 14 1 -0.04 0.08 -0.19 -0.01 0.15 -0.39 -0.01 0.00 0.22 15 6 0.20 -0.10 0.04 -0.06 0.03 0.00 0.02 0.00 0.00 16 1 0.23 -0.06 0.12 -0.12 -0.09 0.07 0.03 0.02 0.00 17 1 0.24 -0.13 0.00 0.09 0.09 0.00 0.02 0.00 0.00 18 1 0.21 -0.13 0.00 -0.18 0.13 -0.09 0.03 -0.01 -0.01 19 8 -0.04 -0.20 -0.12 0.02 0.09 0.04 -0.02 -0.02 -0.01 20 8 0.24 0.19 0.08 0.02 -0.01 -0.04 -0.02 0.01 0.02 21 8 -0.08 0.12 -0.10 0.13 0.05 -0.10 -0.01 -0.01 0.01 22 8 -0.21 -0.16 0.06 0.06 -0.03 0.14 0.01 0.03 0.05 23 1 -0.43 -0.17 -0.08 -0.02 -0.20 -0.35 0.10 -0.31 -0.82 7 8 9 A A A Frequencies -- 222.3827 233.3085 234.9618 Red. masses -- 1.6395 1.3305 1.5002 Frc consts -- 0.0478 0.0427 0.0488 IR Inten -- 1.1679 1.2157 14.7011 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.09 0.00 -0.29 0.09 0.00 0.21 -0.03 -0.02 2 6 0.07 -0.06 -0.03 0.00 0.05 0.00 0.08 -0.01 -0.02 3 1 0.13 0.03 -0.05 0.15 0.27 0.14 0.04 -0.06 -0.12 4 1 0.13 -0.15 -0.07 0.14 -0.15 -0.12 0.06 0.04 0.06 5 6 0.02 -0.02 0.00 0.00 0.02 -0.02 0.01 0.00 -0.01 6 6 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.00 0.01 -0.01 7 1 -0.04 0.00 -0.05 0.01 0.04 -0.06 -0.04 0.03 -0.06 8 1 0.02 -0.03 -0.03 0.02 -0.01 -0.05 0.04 -0.04 -0.04 9 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 -0.02 0.01 0.04 10 1 -0.02 0.04 0.03 -0.03 0.00 -0.01 -0.02 0.05 0.06 11 6 -0.02 0.04 0.03 0.04 -0.03 0.01 -0.02 0.00 0.00 12 1 -0.21 0.13 -0.14 0.23 -0.14 0.20 0.29 -0.17 0.31 13 1 0.17 -0.11 -0.05 -0.12 0.14 0.10 -0.37 0.26 0.14 14 1 -0.05 0.11 0.28 0.05 -0.13 -0.23 0.04 -0.10 -0.45 15 6 -0.09 -0.04 0.02 0.03 -0.01 -0.01 -0.04 -0.01 0.00 16 1 -0.26 -0.43 0.23 -0.07 -0.30 0.26 -0.04 0.03 -0.08 17 1 0.29 -0.02 -0.08 0.42 0.00 -0.11 -0.14 -0.01 0.02 18 1 -0.41 0.27 -0.07 -0.23 0.23 -0.15 0.00 -0.03 0.07 19 8 0.07 0.05 0.03 -0.03 -0.05 -0.01 0.03 0.02 0.00 20 8 0.09 -0.02 -0.04 -0.07 0.03 0.06 0.06 -0.02 -0.05 21 8 -0.05 0.03 0.02 0.01 -0.03 0.01 -0.08 -0.03 0.08 22 8 -0.05 0.00 -0.02 0.03 0.02 0.01 -0.03 0.04 0.00 23 1 -0.06 0.01 -0.01 0.06 0.01 0.00 0.08 -0.14 -0.41 10 11 12 A A A Frequencies -- 267.0202 301.4536 315.3199 Red. masses -- 1.0838 3.0272 3.1513 Frc consts -- 0.0455 0.1621 0.1846 IR Inten -- 0.3049 1.3854 1.4468 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 0.00 -0.05 -0.06 -0.16 0.05 0.14 0.13 0.01 2 6 0.00 0.00 0.00 0.00 -0.08 -0.01 0.18 0.08 0.04 3 1 -0.27 -0.38 -0.21 0.04 -0.02 -0.06 0.28 0.24 -0.02 4 1 -0.24 0.37 0.23 0.05 -0.16 -0.09 0.31 -0.07 0.15 5 6 0.00 0.01 0.00 -0.03 -0.01 0.03 -0.02 0.04 0.04 6 6 -0.01 0.01 0.02 -0.05 0.05 0.04 -0.06 0.00 0.05 7 1 0.01 -0.02 0.06 -0.02 -0.02 0.14 0.07 -0.08 0.21 8 1 -0.02 0.06 0.04 -0.16 0.13 0.08 -0.14 0.16 0.12 9 6 0.00 -0.01 -0.01 -0.04 0.03 -0.07 -0.09 -0.14 -0.08 10 1 0.00 -0.02 -0.02 -0.05 -0.03 -0.09 -0.07 -0.20 -0.11 11 6 0.01 -0.02 -0.01 0.21 -0.14 -0.03 -0.17 -0.10 0.02 12 1 0.03 -0.01 -0.01 0.42 -0.07 -0.01 -0.31 -0.16 0.02 13 1 0.00 -0.02 -0.01 0.32 -0.10 -0.02 -0.15 -0.07 0.03 14 1 0.01 -0.03 -0.03 0.14 -0.43 -0.04 -0.16 0.01 0.08 15 6 0.03 0.00 0.00 -0.09 -0.03 0.05 0.04 0.13 -0.02 16 1 -0.04 -0.19 0.18 -0.10 -0.01 -0.04 0.04 0.13 -0.01 17 1 0.29 0.02 -0.07 -0.22 -0.07 0.07 0.11 0.22 0.02 18 1 -0.15 0.16 -0.10 -0.05 -0.06 0.16 0.02 0.12 -0.15 19 8 -0.02 -0.03 -0.01 -0.03 -0.02 -0.01 -0.01 0.02 0.01 20 8 -0.02 0.00 0.01 0.07 -0.01 -0.04 0.08 -0.02 -0.05 21 8 0.01 0.00 -0.01 -0.02 0.07 -0.09 0.00 -0.10 -0.10 22 8 0.00 0.02 0.02 -0.04 0.16 0.11 0.01 0.06 0.07 23 1 0.01 0.01 -0.01 -0.04 0.20 0.20 0.07 0.09 0.18 13 14 15 A A A Frequencies -- 333.9760 365.5704 403.2014 Red. masses -- 3.3659 2.5689 2.7050 Frc consts -- 0.2212 0.2023 0.2591 IR Inten -- 2.0075 2.3273 1.3463 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.18 0.05 -0.14 0.20 0.02 -0.12 0.35 -0.17 2 6 -0.11 -0.09 -0.02 -0.10 0.06 0.13 -0.04 0.13 -0.01 3 1 -0.17 -0.18 0.04 -0.15 -0.04 0.34 -0.05 0.09 0.25 4 1 -0.20 -0.02 -0.19 -0.19 0.18 0.15 -0.09 0.21 0.07 5 6 0.03 0.01 0.01 0.03 -0.05 0.03 0.08 -0.08 -0.14 6 6 -0.02 -0.01 -0.13 0.01 -0.03 -0.08 0.02 -0.02 0.10 7 1 -0.02 0.12 -0.29 -0.04 0.09 -0.24 -0.01 -0.28 0.39 8 1 0.00 -0.20 -0.21 0.05 -0.22 -0.16 -0.05 0.32 0.24 9 6 -0.09 -0.02 -0.06 -0.01 0.02 -0.01 0.01 -0.03 0.00 10 1 -0.16 -0.03 -0.06 -0.04 0.03 0.00 0.06 -0.05 -0.01 11 6 -0.04 -0.06 0.00 0.03 0.00 0.00 -0.01 -0.01 0.00 12 1 -0.04 -0.09 0.04 0.06 0.01 0.00 -0.03 -0.03 0.01 13 1 -0.01 0.00 0.02 0.05 0.00 0.00 -0.04 -0.01 0.00 14 1 -0.06 -0.10 0.01 0.02 -0.05 0.00 0.00 0.02 -0.02 15 6 0.22 -0.02 0.02 -0.06 0.15 -0.11 -0.04 -0.13 -0.12 16 1 0.31 0.10 0.20 -0.12 0.08 -0.27 -0.07 -0.16 -0.22 17 1 0.31 -0.08 -0.05 -0.02 0.41 0.04 -0.15 -0.17 -0.11 18 1 0.30 -0.12 -0.09 -0.16 0.22 -0.29 -0.04 -0.11 0.02 19 8 0.14 0.14 0.12 0.03 -0.11 0.03 0.17 0.03 0.00 20 8 0.01 -0.02 0.05 0.13 -0.10 0.02 -0.04 0.00 0.06 21 8 -0.08 -0.03 -0.04 -0.02 0.02 0.00 -0.05 0.00 -0.02 22 8 -0.07 0.09 0.04 -0.02 0.02 0.00 -0.05 0.06 0.04 23 1 0.00 0.06 0.00 -0.03 0.02 -0.01 -0.02 0.06 0.04 16 17 18 A A A Frequencies -- 465.0863 507.3623 528.8773 Red. masses -- 2.6799 2.6373 4.3579 Frc consts -- 0.3415 0.4000 0.7182 IR Inten -- 4.4121 0.6396 16.1074 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.11 -0.04 -0.14 -0.11 0.03 0.08 -0.13 0.15 2 6 0.07 0.01 0.04 -0.04 0.03 -0.09 0.06 -0.10 0.13 3 1 0.13 0.10 -0.01 -0.09 -0.05 -0.04 0.07 -0.09 0.11 4 1 0.16 -0.05 0.23 -0.12 0.07 -0.33 0.08 -0.13 0.12 5 6 -0.05 -0.07 0.00 0.10 0.14 -0.01 0.12 -0.07 0.07 6 6 0.00 -0.13 0.02 0.11 0.08 0.00 0.17 -0.13 0.01 7 1 -0.12 0.00 -0.19 0.12 0.19 -0.13 0.14 0.01 -0.17 8 1 0.19 -0.31 -0.06 0.32 -0.04 -0.06 0.21 -0.33 -0.07 9 6 -0.03 -0.04 0.18 0.01 -0.10 0.11 0.14 -0.05 -0.05 10 1 0.02 -0.10 0.15 0.01 -0.19 0.07 0.28 -0.08 -0.07 11 6 -0.01 -0.11 -0.06 -0.10 -0.09 -0.03 0.05 0.07 0.02 12 1 0.21 0.12 -0.21 -0.11 0.00 -0.14 -0.19 -0.07 0.07 13 1 -0.15 -0.39 -0.16 -0.31 -0.29 -0.10 0.04 0.18 0.06 14 1 -0.01 -0.19 -0.22 -0.05 0.07 -0.15 0.08 0.29 0.10 15 6 0.04 -0.02 -0.07 -0.04 0.04 0.11 0.01 0.04 0.02 16 1 0.08 0.05 0.00 -0.11 -0.07 0.02 -0.07 -0.03 -0.19 17 1 0.14 0.06 -0.05 -0.17 -0.07 0.07 -0.05 0.23 0.16 18 1 0.05 -0.06 -0.24 -0.08 0.14 0.36 -0.07 0.11 -0.02 19 8 -0.02 0.08 0.01 0.04 -0.10 -0.05 -0.01 0.02 -0.14 20 8 -0.05 0.04 -0.02 0.01 -0.03 0.03 -0.17 0.11 -0.04 21 8 0.04 0.18 0.00 0.00 0.05 -0.04 -0.12 -0.07 -0.05 22 8 -0.03 0.01 -0.01 -0.03 0.04 0.02 -0.14 0.12 0.06 23 1 -0.15 0.06 0.05 -0.06 0.06 0.06 -0.01 0.09 0.05 19 20 21 A A A Frequencies -- 616.0657 768.4378 816.1285 Red. masses -- 3.5246 3.6931 3.2200 Frc consts -- 0.7882 1.2849 1.2637 IR Inten -- 3.1617 0.9013 10.0179 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.16 0.19 -0.07 -0.09 0.16 0.16 -0.10 0.14 2 6 0.04 -0.10 0.15 0.04 -0.09 0.14 -0.05 -0.03 0.10 3 1 -0.01 -0.19 0.26 -0.02 -0.20 0.35 0.06 0.16 -0.26 4 1 -0.04 -0.04 -0.02 -0.05 0.00 0.03 0.14 -0.23 0.32 5 6 0.18 -0.05 0.04 0.08 0.00 -0.01 -0.20 0.07 0.02 6 6 -0.10 0.09 -0.04 0.07 0.26 -0.03 -0.06 0.14 0.09 7 1 -0.11 -0.03 0.09 0.08 0.29 -0.06 -0.13 0.42 -0.27 8 1 -0.29 0.16 0.00 0.20 0.22 -0.06 0.15 -0.22 -0.07 9 6 -0.15 0.07 -0.02 0.04 -0.03 0.04 -0.01 0.00 0.06 10 1 -0.34 0.10 0.01 -0.06 -0.12 0.01 0.11 -0.12 0.00 11 6 -0.08 -0.08 0.00 -0.01 -0.03 0.01 0.04 0.05 0.01 12 1 0.09 0.00 -0.01 -0.13 -0.01 -0.05 0.03 0.10 -0.05 13 1 -0.01 -0.11 -0.02 -0.22 -0.13 -0.01 -0.05 -0.03 -0.01 14 1 -0.13 -0.29 -0.02 0.06 0.22 -0.08 0.07 0.13 -0.04 15 6 0.00 0.03 0.03 0.00 -0.14 -0.19 -0.04 -0.04 -0.08 16 1 -0.14 -0.13 -0.26 -0.04 -0.22 -0.24 0.03 0.05 0.08 17 1 -0.12 0.19 0.17 -0.04 -0.20 -0.22 0.00 -0.13 -0.15 18 1 -0.13 0.18 0.10 -0.02 -0.11 -0.12 0.02 -0.12 -0.13 19 8 0.13 0.02 -0.13 -0.19 0.07 0.10 0.20 -0.05 -0.09 20 8 -0.11 0.07 -0.01 0.03 0.00 -0.03 -0.03 0.00 0.02 21 8 0.06 0.04 0.04 0.00 -0.02 -0.03 -0.02 -0.07 -0.09 22 8 0.09 -0.07 -0.03 0.01 0.00 0.01 0.04 -0.01 0.02 23 1 0.01 -0.05 -0.03 0.02 0.00 0.01 0.07 -0.01 0.03 22 23 24 A A A Frequencies -- 857.5724 906.0712 953.2184 Red. masses -- 2.5598 1.6597 1.4135 Frc consts -- 1.1092 0.8028 0.7567 IR Inten -- 2.0117 0.7903 1.2276 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.14 -0.17 0.04 -0.01 0.01 -0.08 0.29 -0.28 2 6 0.03 0.04 -0.10 -0.02 0.02 -0.02 0.03 -0.11 0.01 3 1 -0.02 -0.05 0.11 0.00 0.06 -0.11 0.06 -0.11 0.45 4 1 -0.08 0.16 -0.18 0.01 -0.01 0.00 -0.04 0.04 0.28 5 6 0.13 -0.06 0.01 0.02 0.02 0.03 -0.01 -0.01 -0.08 6 6 -0.12 -0.01 0.13 0.03 0.01 0.12 0.02 0.01 0.02 7 1 -0.38 0.22 -0.27 0.04 0.25 -0.18 -0.04 0.03 -0.04 8 1 0.07 -0.42 -0.05 0.14 -0.31 -0.02 0.12 -0.02 0.00 9 6 -0.07 0.04 0.09 0.01 0.06 -0.07 -0.01 0.02 0.00 10 1 0.14 -0.11 0.00 0.27 0.24 -0.02 0.08 0.04 0.00 11 6 0.03 0.09 0.02 -0.09 -0.09 -0.06 -0.02 -0.01 -0.01 12 1 0.20 0.23 -0.06 -0.15 -0.34 0.18 0.01 -0.03 0.03 13 1 0.05 -0.03 -0.03 0.26 0.26 0.06 0.07 0.05 0.01 14 1 0.01 -0.04 -0.03 -0.20 -0.33 0.24 -0.06 -0.10 0.05 15 6 0.05 0.00 0.02 0.02 -0.04 -0.06 -0.04 0.11 0.01 16 1 -0.08 -0.16 -0.19 -0.05 -0.14 -0.14 0.05 0.14 0.40 17 1 -0.08 0.07 0.10 -0.06 -0.07 -0.06 0.02 -0.30 -0.26 18 1 -0.06 0.14 0.16 -0.03 0.03 0.05 0.12 0.00 0.28 19 8 -0.06 0.04 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.01 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 21 8 -0.03 -0.10 -0.13 0.01 0.04 0.04 -0.01 0.00 -0.01 22 8 0.06 -0.02 0.03 0.01 -0.01 0.00 0.01 0.00 0.00 23 1 0.10 -0.02 0.03 -0.05 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 961.0521 1006.2905 1021.0375 Red. masses -- 1.7407 2.3984 2.6208 Frc consts -- 0.9472 1.4309 1.6098 IR Inten -- 3.5993 3.5124 4.5243 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.18 -0.22 -0.05 -0.20 0.25 0.14 0.26 -0.31 2 6 -0.01 -0.02 -0.06 0.05 0.03 0.07 -0.09 -0.05 -0.05 3 1 0.03 0.04 0.05 -0.05 -0.12 0.07 0.10 0.23 -0.13 4 1 0.00 0.01 0.11 -0.05 0.08 -0.24 0.12 -0.19 0.46 5 6 0.00 -0.08 0.00 0.01 0.12 0.00 0.00 -0.06 0.01 6 6 -0.11 0.08 0.01 -0.15 -0.09 0.03 0.05 0.08 0.01 7 1 -0.26 0.12 -0.11 -0.08 0.00 -0.05 0.15 0.15 -0.02 8 1 -0.20 -0.10 -0.06 -0.25 -0.22 -0.01 -0.03 0.00 -0.02 9 6 0.10 -0.02 -0.02 0.00 -0.09 -0.02 -0.03 0.01 -0.02 10 1 0.05 0.00 0.00 0.00 -0.06 0.00 -0.11 0.00 -0.02 11 6 0.07 -0.11 -0.02 0.06 0.02 -0.01 -0.04 0.03 0.03 12 1 -0.43 -0.35 0.03 -0.04 -0.02 0.00 0.18 0.19 -0.05 13 1 -0.23 0.04 0.06 0.00 0.07 0.01 0.00 -0.12 -0.03 14 1 0.20 0.48 0.01 0.10 0.19 -0.01 -0.06 -0.14 -0.06 15 6 0.01 0.01 0.06 0.03 0.05 -0.11 0.06 -0.01 0.03 16 1 -0.01 0.01 -0.03 -0.07 -0.19 0.02 -0.07 -0.17 -0.21 17 1 0.01 0.14 0.14 -0.14 -0.39 -0.35 -0.10 0.10 0.14 18 1 -0.03 0.03 -0.02 0.03 0.14 0.39 -0.08 0.15 0.13 19 8 0.02 0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 0.01 20 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.05 0.04 0.12 -0.01 0.06 0.19 -0.09 0.03 22 8 0.00 0.00 0.00 -0.11 0.03 -0.03 -0.17 0.05 -0.05 23 1 -0.05 0.01 0.00 0.00 0.01 -0.03 0.09 0.00 -0.05 28 29 30 A A A Frequencies -- 1029.9970 1094.5517 1113.2378 Red. masses -- 1.7071 1.7668 2.1196 Frc consts -- 1.0670 1.2471 1.5476 IR Inten -- 2.2724 6.1038 11.6555 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.08 0.09 -0.13 0.18 -0.20 0.07 -0.06 0.07 2 6 0.08 0.02 -0.01 0.06 -0.01 -0.07 -0.03 0.04 0.00 3 1 -0.07 -0.21 0.21 0.00 -0.11 0.26 -0.01 0.08 -0.18 4 1 -0.12 0.20 -0.34 -0.09 0.18 -0.08 0.02 -0.03 -0.07 5 6 -0.01 -0.02 0.00 -0.02 0.01 0.09 0.08 -0.02 0.05 6 6 -0.02 0.04 0.02 0.03 0.02 0.09 0.05 -0.04 0.04 7 1 -0.19 0.03 -0.04 0.45 0.30 -0.07 -0.11 -0.04 -0.04 8 1 0.16 0.05 0.01 -0.22 -0.29 -0.02 -0.33 -0.18 0.01 9 6 0.01 0.03 0.04 -0.03 -0.08 -0.12 0.06 0.21 -0.05 10 1 0.19 0.05 0.03 -0.30 -0.13 -0.11 -0.10 0.14 -0.07 11 6 -0.03 -0.01 -0.02 0.01 0.04 0.04 -0.02 -0.10 0.11 12 1 0.00 -0.07 0.05 0.12 0.20 -0.09 -0.09 0.08 -0.12 13 1 0.09 0.09 0.01 -0.04 -0.13 -0.03 -0.40 -0.44 -0.01 14 1 -0.06 -0.11 0.07 0.04 0.03 -0.11 0.05 0.05 -0.16 15 6 -0.09 -0.04 0.04 -0.04 -0.04 -0.02 -0.07 0.03 -0.05 16 1 0.12 0.30 0.19 0.03 0.06 0.03 0.05 0.13 0.27 17 1 0.20 0.18 0.11 0.06 0.01 -0.01 0.08 -0.21 -0.24 18 1 0.04 -0.27 -0.44 0.02 -0.14 -0.20 0.11 -0.14 0.00 19 8 0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.00 -0.01 20 8 -0.01 0.01 -0.01 -0.02 0.02 -0.01 0.00 0.00 0.01 21 8 0.11 -0.06 0.00 -0.02 0.05 0.06 0.01 -0.05 -0.03 22 8 -0.10 0.03 -0.02 0.02 -0.01 0.00 -0.02 0.00 0.00 23 1 0.06 0.00 -0.02 -0.06 0.01 -0.01 0.07 -0.02 -0.01 31 32 33 A A A Frequencies -- 1156.2943 1180.0553 1229.8236 Red. masses -- 1.9342 2.3806 2.1618 Frc consts -- 1.5236 1.9532 1.9264 IR Inten -- 5.2072 54.6564 16.0997 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.00 0.00 0.22 -0.09 0.09 0.00 -0.19 0.23 2 6 0.03 -0.02 0.01 -0.09 0.04 0.03 0.02 0.03 0.06 3 1 -0.01 -0.08 0.12 0.01 0.20 -0.34 -0.07 -0.10 -0.03 4 1 -0.05 0.06 -0.04 0.13 -0.22 0.06 0.04 -0.05 -0.11 5 6 -0.07 0.02 -0.02 0.20 -0.08 -0.02 -0.06 -0.06 -0.18 6 6 -0.09 0.02 -0.05 -0.05 0.08 0.00 0.02 -0.01 0.10 7 1 -0.10 0.01 -0.03 -0.18 0.06 -0.05 -0.23 0.05 -0.09 8 1 -0.14 0.07 -0.04 -0.06 -0.07 -0.05 0.67 -0.03 0.04 9 6 0.19 -0.01 -0.06 0.03 -0.16 -0.04 -0.07 0.02 -0.17 10 1 0.60 -0.12 -0.14 0.15 -0.27 -0.09 -0.12 -0.13 -0.23 11 6 -0.10 0.00 0.09 -0.03 0.06 -0.01 0.03 -0.01 0.06 12 1 0.24 0.24 -0.04 0.19 0.11 0.02 -0.05 0.11 -0.12 13 1 -0.01 -0.35 -0.07 0.21 0.07 -0.03 -0.15 -0.14 0.01 14 1 -0.14 -0.34 -0.12 -0.07 -0.15 0.00 0.10 0.12 -0.16 15 6 0.05 -0.01 0.02 -0.10 0.04 0.00 0.03 0.02 0.05 16 1 -0.03 -0.10 -0.14 0.07 0.23 0.32 0.01 0.02 0.00 17 1 -0.07 0.06 0.09 0.19 -0.10 -0.16 -0.03 0.12 0.13 18 1 -0.06 0.10 0.04 0.14 -0.21 -0.07 -0.05 0.12 0.12 19 8 0.02 0.00 0.01 -0.03 0.03 -0.03 -0.02 0.02 0.00 20 8 0.00 0.01 -0.01 0.01 -0.03 0.04 0.01 -0.02 0.02 21 8 -0.04 0.01 0.04 -0.01 0.04 0.06 0.01 0.02 0.06 22 8 0.00 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 23 1 0.00 0.00 0.01 -0.06 0.01 0.00 -0.07 0.00 -0.03 34 35 36 A A A Frequencies -- 1276.0283 1286.4689 1331.3459 Red. masses -- 7.6521 2.7802 1.5388 Frc consts -- 7.3410 2.7110 1.6070 IR Inten -- 4.3941 13.8251 1.5506 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.03 -0.09 0.15 0.08 -0.14 0.01 0.14 -0.14 2 6 0.02 -0.10 -0.01 -0.06 -0.09 -0.01 -0.01 -0.02 -0.01 3 1 0.10 -0.01 0.35 0.14 0.18 0.16 0.07 0.12 -0.10 4 1 0.00 0.00 0.31 0.02 -0.09 0.37 -0.09 0.08 -0.10 5 6 0.02 0.24 -0.05 0.13 0.28 -0.03 0.03 -0.03 0.14 6 6 -0.06 -0.09 0.01 -0.02 -0.08 0.02 -0.06 -0.01 -0.06 7 1 0.17 0.03 -0.01 -0.48 -0.21 -0.02 0.20 -0.04 0.09 8 1 -0.06 -0.04 0.03 0.15 -0.03 0.03 0.49 0.25 0.01 9 6 -0.01 0.04 0.01 -0.04 0.00 -0.06 -0.11 0.02 -0.03 10 1 0.10 0.13 0.03 0.06 -0.08 -0.10 0.62 0.01 -0.10 11 6 0.02 -0.02 0.02 0.02 0.00 0.02 0.04 -0.03 0.04 12 1 -0.05 -0.01 -0.02 -0.05 0.03 -0.05 -0.07 0.08 -0.11 13 1 -0.09 -0.05 0.01 -0.06 -0.04 0.01 -0.10 0.00 0.05 14 1 0.04 0.05 -0.01 0.05 0.04 -0.07 0.10 0.15 -0.08 15 6 -0.01 -0.09 0.03 -0.04 -0.09 0.03 -0.01 0.02 -0.03 16 1 0.03 0.08 -0.24 0.06 0.15 -0.19 -0.04 -0.08 0.03 17 1 0.09 0.13 0.13 0.15 0.11 0.09 -0.01 -0.09 -0.10 18 1 -0.10 -0.05 -0.30 -0.06 -0.12 -0.34 0.08 -0.07 0.01 19 8 -0.12 0.25 -0.34 0.01 -0.07 0.10 0.01 0.00 -0.02 20 8 0.12 -0.25 0.33 -0.02 0.05 -0.08 -0.01 0.00 0.00 21 8 0.00 -0.01 -0.01 0.00 0.01 0.03 0.01 0.00 0.02 22 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 1 0.01 0.00 0.00 -0.06 0.01 -0.01 -0.06 0.01 -0.01 37 38 39 A A A Frequencies -- 1347.7526 1383.6825 1399.8899 Red. masses -- 1.4442 1.1625 1.3122 Frc consts -- 1.5456 1.3113 1.5151 IR Inten -- 5.6280 3.4614 52.6416 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.10 0.10 0.00 0.01 -0.01 -0.01 0.14 -0.10 2 6 -0.02 0.01 0.03 0.00 -0.01 0.00 0.00 -0.03 0.03 3 1 -0.02 -0.01 0.03 0.03 0.04 -0.03 0.07 0.10 -0.17 4 1 0.07 -0.10 0.04 -0.04 0.04 -0.03 -0.10 0.07 -0.10 5 6 0.05 0.00 -0.14 0.00 0.00 0.02 0.03 0.01 0.02 6 6 -0.08 -0.03 0.01 -0.01 0.02 0.01 -0.10 -0.02 0.01 7 1 0.71 0.26 0.01 -0.16 -0.06 0.02 0.12 0.03 0.04 8 1 -0.14 -0.08 -0.01 0.14 -0.02 -0.01 0.43 0.07 0.01 9 6 -0.03 0.01 0.03 0.03 -0.08 -0.03 0.09 -0.01 -0.02 10 1 0.29 0.33 0.13 -0.13 0.69 0.30 -0.40 0.19 0.10 11 6 0.01 -0.02 0.02 -0.03 -0.01 0.04 -0.02 0.00 0.00 12 1 0.01 0.04 -0.04 0.13 0.12 -0.03 0.03 -0.03 0.05 13 1 -0.07 -0.02 0.03 0.10 -0.04 0.01 0.08 -0.07 -0.04 14 1 0.05 0.10 0.00 0.03 0.10 -0.11 -0.02 -0.02 -0.05 15 6 -0.02 -0.02 0.02 0.00 0.02 0.01 -0.01 0.00 0.00 16 1 0.09 0.17 0.06 -0.05 -0.06 -0.05 -0.02 -0.02 -0.01 17 1 0.08 0.15 0.11 0.01 -0.06 -0.04 0.03 -0.01 -0.02 18 1 -0.06 0.03 0.03 0.05 -0.05 -0.05 0.04 -0.05 -0.02 19 8 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 -0.02 0.01 -0.03 -0.02 -0.02 0.03 -0.03 22 8 0.00 0.00 0.00 0.02 0.02 0.00 -0.03 -0.02 0.01 23 1 0.02 0.00 0.00 -0.50 0.10 -0.09 0.64 -0.13 0.11 40 41 42 A A A Frequencies -- 1411.5602 1414.4304 1422.9104 Red. masses -- 1.3710 1.2460 1.3830 Frc consts -- 1.6095 1.4687 1.6498 IR Inten -- 26.2145 8.2820 46.7235 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.21 -0.11 -0.01 -0.06 0.05 0.04 -0.16 0.11 2 6 0.01 -0.03 0.08 0.00 0.01 -0.01 0.00 0.02 -0.04 3 1 0.03 0.03 -0.27 -0.03 -0.04 0.06 -0.03 -0.04 0.19 4 1 -0.09 0.04 -0.22 0.03 -0.01 0.04 0.06 -0.03 0.12 5 6 -0.01 -0.01 -0.07 -0.02 0.00 -0.01 -0.01 -0.01 0.01 6 6 0.02 0.00 0.01 0.06 0.02 0.00 0.06 0.03 0.00 7 1 0.07 0.05 -0.03 -0.17 -0.06 -0.01 -0.20 -0.08 0.01 8 1 -0.17 -0.06 0.00 -0.19 -0.06 -0.01 -0.12 -0.06 -0.03 9 6 -0.03 0.00 0.01 -0.03 -0.02 -0.01 -0.07 -0.09 -0.03 10 1 0.09 -0.05 -0.02 0.18 0.10 0.01 0.26 0.41 0.15 11 6 0.02 0.01 -0.01 -0.06 -0.10 0.02 0.07 0.07 0.03 12 1 -0.07 -0.04 0.02 0.31 0.30 -0.23 -0.31 -0.12 0.06 13 1 -0.08 -0.03 -0.01 0.24 0.35 0.17 -0.19 -0.25 -0.08 14 1 -0.01 -0.07 0.04 0.09 0.42 -0.08 -0.01 -0.31 -0.09 15 6 0.00 0.07 0.12 0.01 0.01 0.02 0.01 0.01 0.00 16 1 -0.20 -0.15 -0.47 -0.03 -0.03 -0.06 -0.03 -0.06 0.00 17 1 0.11 -0.40 -0.23 -0.02 -0.06 -0.03 -0.04 -0.03 -0.01 18 1 0.10 -0.14 -0.40 0.00 0.00 -0.06 0.03 -0.02 -0.03 19 8 0.00 0.00 0.01 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 -0.01 0.03 0.00 -0.01 0.04 -0.01 22 8 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.00 23 1 0.00 0.00 0.00 0.42 -0.09 0.08 0.45 -0.09 0.08 43 44 45 A A A Frequencies -- 1428.0641 1478.6844 1489.8704 Red. masses -- 1.3122 1.0792 1.0565 Frc consts -- 1.5767 1.3902 1.3817 IR Inten -- 6.6700 0.6856 0.2833 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.33 0.21 0.06 0.00 -0.01 0.46 -0.08 0.01 2 6 -0.02 0.06 -0.10 -0.01 0.01 -0.01 -0.03 -0.02 0.01 3 1 -0.13 -0.15 0.41 -0.03 -0.03 0.06 0.22 0.31 0.27 4 1 0.23 -0.18 0.31 0.04 -0.06 -0.02 -0.16 0.09 -0.27 5 6 0.01 -0.02 0.03 0.00 0.00 0.01 -0.01 0.00 -0.03 6 6 -0.06 -0.01 -0.01 0.02 -0.07 0.02 0.01 0.00 0.01 7 1 0.18 -0.01 0.10 -0.09 0.34 -0.49 0.02 0.00 0.02 8 1 0.26 0.00 -0.03 -0.14 0.55 0.26 -0.04 -0.05 -0.01 9 6 0.04 0.04 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 10 1 -0.13 -0.11 -0.04 0.01 0.03 0.01 -0.02 -0.04 -0.01 11 6 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 12 1 0.03 -0.01 0.02 0.09 -0.11 0.16 0.07 0.00 0.03 13 1 0.02 0.01 0.00 0.13 -0.16 -0.08 -0.05 0.00 0.00 14 1 -0.01 0.03 0.02 0.03 0.15 -0.04 -0.01 0.03 0.09 15 6 -0.01 0.05 0.05 -0.01 0.01 0.00 0.02 0.03 -0.01 16 1 -0.17 -0.18 -0.22 -0.08 -0.11 -0.05 -0.12 -0.32 0.28 17 1 0.07 -0.22 -0.15 0.13 0.08 0.01 -0.33 0.09 0.14 18 1 0.15 -0.17 -0.21 0.14 -0.13 0.10 0.14 -0.15 -0.20 19 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 -0.01 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 -0.05 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1491.1970 1494.0590 1506.6279 Red. masses -- 1.0496 1.0583 1.0594 Frc consts -- 1.3752 1.3918 1.4168 IR Inten -- 2.5670 4.0129 9.0543 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 -0.09 0.09 -0.26 -0.14 0.12 0.16 -0.28 0.17 2 6 0.02 -0.01 -0.01 0.02 -0.02 -0.01 -0.01 -0.02 -0.03 3 1 0.07 0.09 -0.12 0.11 0.13 -0.14 0.28 0.40 0.16 4 1 -0.10 0.18 0.19 -0.15 0.25 0.24 -0.26 0.33 0.03 5 6 0.00 0.01 -0.02 0.00 0.00 -0.02 -0.02 -0.05 0.01 6 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 7 1 0.01 0.05 -0.05 0.02 -0.12 0.16 0.00 0.07 -0.08 8 1 -0.05 0.03 0.02 -0.01 -0.20 -0.09 -0.01 0.10 0.04 9 6 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 10 1 -0.05 -0.02 0.01 0.10 -0.03 -0.04 -0.04 -0.03 0.00 11 6 0.02 -0.02 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 12 1 -0.19 0.20 -0.30 0.27 -0.21 0.34 -0.03 0.03 -0.05 13 1 -0.17 0.30 0.15 0.10 -0.33 -0.16 -0.02 0.06 0.03 14 1 -0.04 -0.26 0.00 0.04 0.30 0.11 -0.01 -0.05 0.00 15 6 -0.02 0.02 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.02 16 1 -0.16 -0.27 -0.01 -0.08 -0.11 -0.02 0.12 0.32 -0.26 17 1 0.22 0.26 0.09 0.13 0.13 0.04 0.22 -0.18 -0.16 18 1 0.32 -0.28 0.20 0.15 -0.13 0.11 -0.19 0.21 0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.01 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1510.3910 1520.0472 3034.4148 Red. masses -- 1.0521 1.0613 1.0836 Frc consts -- 1.4142 1.4448 5.8784 IR Inten -- 6.4942 9.8436 23.5958 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.04 -0.03 0.36 0.14 -0.13 0.00 -0.03 -0.04 2 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 3 1 -0.04 -0.06 0.01 -0.03 -0.05 0.20 -0.05 0.03 0.00 4 1 0.05 -0.06 -0.02 0.07 -0.19 -0.35 0.02 0.02 0.00 5 6 0.00 0.00 0.01 -0.04 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.01 7 1 -0.07 0.01 -0.05 -0.02 -0.13 0.16 0.00 -0.02 -0.01 8 1 0.05 0.06 0.02 0.01 -0.18 -0.09 0.00 0.03 -0.08 9 6 0.01 -0.02 -0.03 0.00 0.01 0.00 -0.01 0.03 -0.08 10 1 0.00 0.11 0.02 0.01 -0.01 -0.01 0.08 -0.37 0.91 11 6 0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.38 0.11 0.01 0.00 -0.03 0.03 0.02 -0.03 -0.03 13 1 -0.57 0.02 0.04 0.06 -0.03 -0.02 -0.01 0.03 -0.07 14 1 -0.10 0.03 0.67 0.01 0.03 -0.04 -0.03 0.01 0.00 15 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 16 1 0.02 0.05 -0.04 -0.05 0.02 -0.27 0.00 0.00 0.00 17 1 0.05 -0.01 -0.02 0.48 0.18 -0.03 0.00 0.00 0.00 18 1 -0.02 0.03 0.04 0.16 -0.11 0.39 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 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 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 52 53 54 A A A Frequencies -- 3058.3069 3060.4284 3065.8263 Red. masses -- 1.0370 1.0359 1.0376 Frc consts -- 5.7147 5.7164 5.7464 IR Inten -- 10.1146 15.5214 18.3811 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.04 -0.05 0.05 0.38 0.48 -0.01 -0.10 -0.13 2 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.00 0.01 3 1 -0.05 0.03 0.00 0.41 -0.28 -0.03 -0.10 0.07 0.01 4 1 0.05 0.04 -0.01 -0.43 -0.32 0.07 0.10 0.08 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.03 0.09 0.08 0.01 -0.02 -0.02 -0.04 0.10 0.09 8 1 0.00 0.03 -0.08 0.00 0.00 0.01 -0.01 0.03 -0.10 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 -0.03 0.07 0.00 0.01 -0.03 11 6 0.02 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.17 -0.42 -0.41 0.02 -0.05 -0.05 -0.01 0.02 0.02 13 1 0.06 -0.23 0.58 0.01 -0.02 0.06 0.00 0.01 -0.02 14 1 -0.42 0.11 -0.08 -0.05 0.01 -0.01 0.02 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.03 -0.03 16 1 0.00 0.00 0.00 -0.11 0.05 0.02 -0.38 0.19 0.06 17 1 0.00 0.00 0.00 0.03 -0.07 0.11 0.11 -0.28 0.41 18 1 -0.01 -0.01 0.00 0.13 0.13 -0.03 0.48 0.47 -0.11 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 -- 3071.3818 3120.9995 3134.0511 Red. masses -- 1.0598 1.1027 1.1024 Frc consts -- 5.8904 6.3286 6.3795 IR Inten -- 6.4095 3.0752 23.2376 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.03 -0.04 0.00 -0.02 -0.02 0.00 -0.03 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 -0.05 0.03 0.00 0.01 0.00 0.00 0.01 0.00 0.00 4 1 0.04 0.03 -0.01 -0.02 -0.02 0.00 -0.05 -0.04 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.06 -0.01 0.01 -0.01 -0.09 0.00 0.00 -0.02 7 1 0.20 -0.56 -0.48 -0.16 0.43 0.35 -0.05 0.12 0.10 8 1 0.03 -0.21 0.56 0.05 -0.28 0.70 0.02 -0.07 0.17 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 -0.01 0.03 0.01 -0.02 0.06 0.01 -0.04 0.09 11 6 0.00 0.01 0.00 0.00 0.00 0.02 0.02 -0.02 -0.08 12 1 0.02 -0.05 -0.05 0.05 -0.13 -0.12 -0.20 0.49 0.46 13 1 0.01 -0.04 0.09 -0.02 0.07 -0.17 0.06 -0.25 0.59 14 1 -0.07 0.02 -0.01 0.01 0.00 0.01 -0.05 0.01 -0.03 15 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.07 0.03 0.01 0.01 0.00 0.00 0.01 -0.01 0.00 17 1 0.02 -0.04 0.07 -0.01 0.02 -0.03 -0.01 0.02 -0.03 18 1 0.08 0.08 -0.02 0.02 0.02 0.00 0.02 0.02 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3138.8670 3144.4562 3146.8968 Red. masses -- 1.1030 1.1019 1.1017 Frc consts -- 6.4030 6.4192 6.4282 IR Inten -- 17.8361 5.4835 23.8823 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.44 0.57 -0.03 -0.13 -0.17 -0.02 -0.06 -0.07 2 6 -0.03 -0.08 -0.04 -0.06 0.02 0.02 -0.07 0.01 0.01 3 1 -0.19 0.11 0.00 0.48 -0.33 -0.03 0.48 -0.33 -0.03 4 1 0.50 0.37 -0.09 0.22 0.18 -0.03 0.34 0.27 -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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.03 0.03 -0.01 0.01 0.01 0.01 -0.02 -0.02 8 1 0.00 -0.02 0.05 0.00 -0.01 0.03 0.00 0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.04 0.03 -0.01 0.02 0.02 0.00 0.00 0.00 13 1 0.00 -0.02 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 15 6 0.01 0.01 -0.01 0.04 0.04 -0.04 -0.03 -0.04 0.04 16 1 -0.04 0.02 0.01 -0.21 0.12 0.03 0.11 -0.07 -0.01 17 1 0.02 -0.05 0.07 0.12 -0.25 0.38 -0.12 0.26 -0.40 18 1 -0.05 -0.05 0.01 -0.35 -0.34 0.07 0.32 0.30 -0.06 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 -- 3155.2516 3165.6989 3834.8845 Red. masses -- 1.1015 1.1017 1.0686 Frc consts -- 6.4608 6.5051 9.2588 IR Inten -- 11.3460 4.9515 30.9823 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 0.00 0.06 -0.04 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.03 0.03 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.01 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 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.08 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 -0.18 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.13 0.33 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.85 -0.21 0.15 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.08 0.04 -0.02 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 0.74 -0.38 -0.13 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.10 -0.26 0.40 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.11 0.12 -0.03 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 0.01 0.06 -0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 -0.92 0.35 ------------------- - 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 -- 821.455482361.584242637.59004 X 0.99920 0.03944 0.00623 Y -0.03942 0.99922 -0.00292 Z -0.00634 0.00267 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10544 0.03668 0.03284 Rotational constants (GHZ): 2.19700 0.76421 0.68424 Zero-point vibrational energy 508253.3 (Joules/Mol) 121.47546 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.90 144.68 156.40 179.69 259.93 (Kelvin) 296.58 319.96 335.68 338.06 384.18 433.72 453.67 480.52 525.97 580.12 669.15 729.98 760.94 886.38 1105.61 1174.23 1233.85 1303.63 1371.47 1382.74 1447.83 1469.04 1481.93 1574.81 1601.70 1663.65 1697.83 1769.44 1835.92 1850.94 1915.51 1939.11 1990.81 2014.13 2030.92 2035.05 2047.25 2054.66 2127.49 2143.59 2145.50 2149.61 2167.70 2173.11 2187.01 4365.84 4400.22 4403.27 4411.03 4419.03 4490.42 4509.19 4516.12 4524.17 4527.68 4539.70 4554.73 5517.54 Zero-point correction= 0.193583 (Hartree/Particle) Thermal correction to Energy= 0.205928 Thermal correction to Enthalpy= 0.206873 Thermal correction to Gibbs Free Energy= 0.154995 Sum of electronic and zero-point Energies= -536.991047 Sum of electronic and thermal Energies= -536.978702 Sum of electronic and thermal Enthalpies= -536.977758 Sum of electronic and thermal Free Energies= -537.029636 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.222 44.467 109.186 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 30.016 Vibrational 127.445 38.506 36.884 Vibration 1 0.594 1.981 5.282 Vibration 2 0.604 1.949 3.443 Vibration 3 0.606 1.942 3.292 Vibration 4 0.610 1.928 3.023 Vibration 5 0.630 1.866 2.322 Vibration 6 0.641 1.831 2.078 Vibration 7 0.648 1.807 1.940 Vibration 8 0.654 1.790 1.853 Vibration 9 0.655 1.787 1.841 Vibration 10 0.672 1.734 1.615 Vibration 11 0.693 1.671 1.409 Vibration 12 0.703 1.644 1.334 Vibration 13 0.716 1.608 1.241 Vibration 14 0.739 1.543 1.098 Vibration 15 0.769 1.463 0.951 Vibration 16 0.823 1.328 0.751 Vibration 17 0.863 1.234 0.640 Vibration 18 0.884 1.186 0.590 Vibration 19 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.509836D-71 -71.292570 -164.157208 Total V=0 0.561639D+18 17.749458 40.869636 Vib (Bot) 0.440014D-85 -85.356534 -196.540682 Vib (Bot) 1 0.523164D+01 0.718638 1.654725 Vib (Bot) 2 0.204069D+01 0.309777 0.713288 Vib (Bot) 3 0.188468D+01 0.275239 0.633760 Vib (Bot) 4 0.163435D+01 0.213345 0.491246 Vib (Bot) 5 0.111149D+01 0.045907 0.105705 Vib (Bot) 6 0.965025D+00 -0.015461 -0.035601 Vib (Bot) 7 0.888582D+00 -0.051302 -0.118128 Vib (Bot) 8 0.842968D+00 -0.074189 -0.170826 Vib (Bot) 9 0.836421D+00 -0.077575 -0.178623 Vib (Bot) 10 0.724866D+00 -0.139742 -0.321769 Vib (Bot) 11 0.630349D+00 -0.200419 -0.461482 Vib (Bot) 12 0.597823D+00 -0.223428 -0.514461 Vib (Bot) 13 0.558087D+00 -0.253298 -0.583241 Vib (Bot) 14 0.499514D+00 -0.301453 -0.694121 Vib (Bot) 15 0.441015D+00 -0.355547 -0.818677 Vib (Bot) 16 0.364171D+00 -0.438695 -1.010133 Vib (Bot) 17 0.321814D+00 -0.492395 -1.133782 Vib (Bot) 18 0.302709D+00 -0.518974 -1.194982 Vib (Bot) 19 0.238363D+00 -0.622760 -1.433959 Vib (V=0) 0.484723D+04 3.685493 8.486162 Vib (V=0) 1 0.575548D+01 0.760081 1.750152 Vib (V=0) 2 0.260105D+01 0.415149 0.955915 Vib (V=0) 3 0.244988D+01 0.389145 0.896039 Vib (V=0) 4 0.220912D+01 0.344220 0.792596 Vib (V=0) 5 0.171878D+01 0.235220 0.541613 Vib (V=0) 6 0.158686D+01 0.200540 0.461760 Vib (V=0) 7 0.151960D+01 0.181729 0.418445 Vib (V=0) 8 0.148010D+01 0.170291 0.392109 Vib (V=0) 9 0.147447D+01 0.168637 0.388302 Vib (V=0) 10 0.138059D+01 0.140063 0.322507 Vib (V=0) 11 0.130457D+01 0.115469 0.265877 Vib (V=0) 12 0.127935D+01 0.106991 0.246355 Vib (V=0) 13 0.124931D+01 0.096669 0.222589 Vib (V=0) 14 0.120676D+01 0.081622 0.187941 Vib (V=0) 15 0.116670D+01 0.066961 0.154183 Vib (V=0) 16 0.111856D+01 0.048660 0.112045 Vib (V=0) 17 0.109461D+01 0.039260 0.090400 Vib (V=0) 18 0.108449D+01 0.035227 0.081113 Vib (V=0) 19 0.105391D+01 0.022804 0.052508 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.809737D+06 5.908344 13.604464 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000448 0.000002330 -0.000001687 2 6 -0.000000921 0.000000374 -0.000002456 3 1 0.000000285 -0.000000643 0.000000261 4 1 -0.000002299 0.000000433 0.000000369 5 6 -0.000005528 0.000003618 0.000005012 6 6 0.000001960 0.000001129 0.000000018 7 1 -0.000000055 0.000001771 -0.000001772 8 1 0.000001203 0.000001622 -0.000001922 9 6 -0.000002549 0.000005851 0.000009205 10 1 0.000002595 -0.000000219 -0.000003226 11 6 -0.000002711 -0.000011768 -0.000002901 12 1 0.000000711 0.000002002 0.000000207 13 1 0.000000862 -0.000000096 -0.000001915 14 1 0.000002812 -0.000000159 0.000000006 15 6 0.000000421 -0.000002151 0.000002166 16 1 0.000000939 -0.000000846 -0.000000157 17 1 -0.000001540 0.000003624 0.000002909 18 1 -0.000000657 -0.000001439 0.000000510 19 8 -0.000003661 0.000010271 -0.000014879 20 8 0.000004181 -0.000009054 0.000015714 21 8 -0.000003543 -0.000001782 -0.000009082 22 8 0.000006720 -0.000003228 0.000003473 23 1 0.000000326 -0.000001638 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015714 RMS 0.000004368 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018846 RMS 0.000002749 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 --- 0.00200 0.00209 0.00266 0.00358 0.00390 Eigenvalues --- 0.00498 0.00693 0.01071 0.03373 0.03790 Eigenvalues --- 0.03993 0.04202 0.04420 0.04461 0.04480 Eigenvalues --- 0.04534 0.04578 0.04638 0.05578 0.06778 Eigenvalues --- 0.07024 0.07184 0.07744 0.11197 0.12303 Eigenvalues --- 0.12445 0.12649 0.13313 0.13652 0.13773 Eigenvalues --- 0.14472 0.14670 0.14992 0.17832 0.18304 Eigenvalues --- 0.18834 0.19171 0.19651 0.21633 0.23640 Eigenvalues --- 0.27056 0.28091 0.29259 0.30054 0.31233 Eigenvalues --- 0.32336 0.33761 0.33902 0.34108 0.34156 Eigenvalues --- 0.34233 0.34279 0.34388 0.34503 0.34896 Eigenvalues --- 0.35012 0.35057 0.35143 0.35565 0.36757 Eigenvalues --- 0.43385 0.52726 0.53272 Angle between quadratic step and forces= 79.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022670 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05968 0.00000 0.00000 0.00000 0.00000 2.05968 R2 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R3 2.05803 0.00000 0.00000 0.00000 0.00000 2.05803 R4 2.86697 0.00000 0.00000 -0.00001 -0.00001 2.86696 R5 2.89719 0.00000 0.00000 0.00002 0.00002 2.89721 R6 2.86778 0.00000 0.00000 0.00000 0.00000 2.86778 R7 2.80441 0.00000 0.00000 -0.00001 -0.00001 2.80441 R8 2.06250 0.00000 0.00000 0.00000 0.00000 2.06250 R9 2.06029 0.00000 0.00000 0.00001 0.00001 2.06029 R10 2.87850 0.00000 0.00000 0.00001 0.00001 2.87851 R11 2.06897 0.00000 0.00000 -0.00001 -0.00001 2.06896 R12 2.86898 -0.00001 0.00000 -0.00002 -0.00002 2.86896 R13 2.69517 0.00001 0.00000 0.00004 0.00004 2.69520 R14 2.05995 0.00000 0.00000 0.00001 0.00001 2.05996 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.05490 0.00000 0.00000 0.00001 0.00001 2.05491 R17 2.05428 0.00000 0.00000 0.00001 0.00001 2.05429 R18 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R19 2.05968 0.00000 0.00000 0.00000 0.00000 2.05968 R20 2.45221 -0.00002 0.00000 -0.00004 -0.00004 2.45217 R21 2.69182 0.00001 0.00000 0.00003 0.00003 2.69185 R22 1.81821 0.00000 0.00000 0.00000 0.00000 1.81821 A1 1.89853 0.00000 0.00000 0.00001 0.00001 1.89854 A2 1.89552 0.00000 0.00000 0.00001 0.00001 1.89553 A3 1.94365 0.00000 0.00000 -0.00001 -0.00001 1.94364 A4 1.88786 0.00000 0.00000 0.00001 0.00001 1.88787 A5 1.91715 0.00000 0.00000 0.00000 0.00000 1.91716 A6 1.92005 0.00000 0.00000 -0.00001 -0.00001 1.92003 A7 1.97833 0.00000 0.00000 0.00002 0.00002 1.97835 A8 1.95855 0.00000 0.00000 0.00000 0.00000 1.95855 A9 1.78748 0.00000 0.00000 -0.00001 -0.00001 1.78747 A10 1.98602 0.00000 0.00000 -0.00006 -0.00006 1.98596 A11 1.85983 0.00000 0.00000 0.00004 0.00004 1.85988 A12 1.87633 0.00000 0.00000 0.00001 0.00001 1.87633 A13 1.87765 0.00000 0.00000 0.00002 0.00002 1.87767 A14 1.90621 0.00000 0.00000 0.00002 0.00002 1.90622 A15 2.04430 0.00000 0.00000 -0.00001 -0.00001 2.04429 A16 1.86428 0.00000 0.00000 -0.00002 -0.00002 1.86426 A17 1.85426 0.00000 0.00000 0.00001 0.00001 1.85427 A18 1.90842 0.00000 0.00000 -0.00001 -0.00001 1.90841 A19 1.92195 0.00000 0.00000 0.00003 0.00003 1.92198 A20 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A21 1.85684 0.00000 0.00000 0.00002 0.00002 1.85686 A22 1.91092 0.00000 0.00000 0.00001 0.00001 1.91094 A23 1.88517 0.00000 0.00000 -0.00002 -0.00002 1.88515 A24 1.94535 0.00000 0.00000 -0.00004 -0.00004 1.94531 A25 1.92128 0.00000 0.00000 0.00001 0.00001 1.92129 A26 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A27 1.92848 0.00000 0.00000 0.00002 0.00002 1.92851 A28 1.89657 0.00000 0.00000 -0.00002 -0.00002 1.89655 A29 1.89262 0.00000 0.00000 -0.00001 -0.00001 1.89261 A30 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A31 1.91352 0.00000 0.00000 0.00000 0.00000 1.91352 A32 1.92277 -0.00001 0.00000 -0.00007 -0.00007 1.92271 A33 1.92520 0.00000 0.00000 0.00004 0.00004 1.92524 A34 1.89470 0.00000 0.00000 0.00002 0.00002 1.89472 A35 1.90683 0.00000 0.00000 0.00000 0.00000 1.90683 A36 1.90043 0.00000 0.00000 0.00001 0.00001 1.90044 A37 1.97723 0.00000 0.00000 0.00002 0.00002 1.97725 A38 1.88865 0.00000 0.00000 -0.00003 -0.00003 1.88862 A39 1.76768 0.00000 0.00000 0.00000 0.00000 1.76768 D1 0.85134 0.00000 0.00000 -0.00005 -0.00005 0.85129 D2 3.13095 0.00000 0.00000 -0.00011 -0.00011 3.13084 D3 -1.14512 0.00000 0.00000 -0.00011 -0.00011 -1.14522 D4 -1.25305 0.00000 0.00000 -0.00006 -0.00006 -1.25311 D5 1.02656 0.00000 0.00000 -0.00012 -0.00012 1.02644 D6 3.03368 0.00000 0.00000 -0.00011 -0.00011 3.03356 D7 2.95389 0.00000 0.00000 -0.00006 -0.00006 2.95383 D8 -1.04968 0.00000 0.00000 -0.00012 -0.00012 -1.04981 D9 0.95744 0.00000 0.00000 -0.00012 -0.00012 0.95732 D10 -1.29277 0.00000 0.00000 -0.00025 -0.00025 -1.29302 D11 2.97311 0.00000 0.00000 -0.00024 -0.00024 2.97287 D12 0.79243 0.00000 0.00000 -0.00023 -0.00023 0.79220 D13 2.72460 0.00000 0.00000 -0.00022 -0.00022 2.72438 D14 0.70729 0.00000 0.00000 -0.00021 -0.00021 0.70708 D15 -1.47339 0.00000 0.00000 -0.00020 -0.00020 -1.47358 D16 0.65991 0.00000 0.00000 -0.00022 -0.00022 0.65970 D17 -1.35739 0.00000 0.00000 -0.00021 -0.00021 -1.35760 D18 2.74512 0.00000 0.00000 -0.00020 -0.00020 2.74491 D19 -1.18273 0.00000 0.00000 -0.00036 -0.00036 -1.18309 D20 3.01638 0.00000 0.00000 -0.00033 -0.00033 3.01605 D21 0.91783 0.00000 0.00000 -0.00033 -0.00033 0.91750 D22 1.09295 0.00000 0.00000 -0.00037 -0.00037 1.09257 D23 -0.99113 0.00000 0.00000 -0.00035 -0.00035 -0.99148 D24 -3.08968 0.00000 0.00000 -0.00035 -0.00035 -3.09003 D25 -3.13505 0.00000 0.00000 -0.00035 -0.00035 -3.13540 D26 1.06406 0.00000 0.00000 -0.00033 -0.00033 1.06373 D27 -1.03448 0.00000 0.00000 -0.00033 -0.00033 -1.03481 D28 3.12256 0.00000 0.00000 -0.00010 -0.00010 3.12246 D29 1.04099 0.00000 0.00000 -0.00014 -0.00014 1.04084 D30 -1.09441 0.00000 0.00000 -0.00010 -0.00010 -1.09451 D31 -0.97088 0.00000 0.00000 -0.00001 -0.00001 -0.97089 D32 -3.09323 0.00000 0.00000 -0.00004 -0.00004 -3.09327 D33 1.06781 0.00000 0.00000 -0.00001 -0.00001 1.06780 D34 1.12672 0.00000 0.00000 0.00001 0.00001 1.12673 D35 -0.99563 0.00000 0.00000 -0.00002 -0.00002 -0.99565 D36 -3.11778 0.00000 0.00000 0.00002 0.00002 -3.11776 D37 3.13273 0.00000 0.00000 -0.00001 -0.00001 3.13272 D38 1.01038 0.00000 0.00000 -0.00004 -0.00004 1.01034 D39 -1.11176 0.00000 0.00000 -0.00001 -0.00001 -1.11177 D40 1.09911 0.00000 0.00000 -0.00012 -0.00012 1.09899 D41 -0.99386 0.00000 0.00000 -0.00010 -0.00010 -0.99396 D42 -3.09411 0.00000 0.00000 -0.00011 -0.00011 -3.09422 D43 -1.02965 0.00000 0.00000 -0.00016 -0.00016 -1.02981 D44 -3.12261 0.00000 0.00000 -0.00014 -0.00014 -3.12276 D45 1.06032 0.00000 0.00000 -0.00015 -0.00015 1.06017 D46 -3.11432 0.00000 0.00000 -0.00012 -0.00012 -3.11444 D47 1.07590 0.00000 0.00000 -0.00010 -0.00010 1.07580 D48 -1.02436 0.00000 0.00000 -0.00011 -0.00011 -1.02447 D49 -3.03344 0.00000 0.00000 0.00003 0.00003 -3.03341 D50 -0.97033 0.00000 0.00000 0.00006 0.00006 -0.97027 D51 1.12956 0.00000 0.00000 0.00004 0.00004 1.12960 D52 1.92745 0.00000 0.00000 0.00012 0.00012 1.92757 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000907 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-3.621861D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5171 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5331 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5176 -DE/DX = 0.0 ! ! R7 R(5,19) 1.484 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0914 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0903 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5232 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0949 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5182 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4262 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0902 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0874 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0871 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0882 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0899 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2977 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4244 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9622 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7775 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6056 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.3628 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.1666 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.8449 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0105 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.3498 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.2167 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.415 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.7904 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.5606 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.5056 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5813 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.2176 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.13 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8151 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.2415 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3445 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.1198 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.2839 -DE/DX = 0.0 ! ! A21 A(6,9,21) 106.3893 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.4879 -DE/DX = 0.0 ! ! A23 A(10,9,21) 108.0122 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.4601 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.081 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.322 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.494 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6652 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.439 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.7875 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.6367 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.1669 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.3058 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5583 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.2532 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8868 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.2868 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.2119 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.2807 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 48.7783 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.3901 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -65.6103 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -71.7945 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.8173 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 173.8169 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 169.2457 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.1425 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.8571 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -74.0704 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 170.3466 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 45.4028 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 156.108 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 40.525 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -84.4188 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 37.8103 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -77.7727 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 157.2835 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -67.7655 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 172.8257 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 52.5878 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 62.6212 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -56.7876 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -177.0255 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -179.6249 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 60.9663 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -59.2716 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 178.9097 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 59.6442 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -62.705 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -55.6276 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -177.2291 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 61.1808 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 64.5561 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -57.0454 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -178.6355 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 179.4922 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 57.8908 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -63.6993 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 62.9741 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -56.9439 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -177.2796 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -58.9945 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -178.9125 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 60.7518 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -178.4376 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 61.6445 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -58.6913 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -173.8033 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -55.596 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 64.719 -DE/DX = 0.0 ! ! 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STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 4 days 18 hours 20 minutes 49.9 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 08:24:30 2017.