Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254803/Gau-9862.inp" -scrdir="/scratch/8254803/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 9867. 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-p033.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.44502 -0.935 -1.51664 6 2.02545 -1.44832 -0.64667 1 1.55194 -2.37769 -0.98136 1 2.84236 -1.70477 0.03637 6 0.99224 -0.5702 0.06388 6 -0.07724 -0.0943 -0.93518 1 -0.46765 -0.98756 -1.43537 1 0.43489 0.49333 -1.70704 6 -1.28827 0.72901 -0.46383 1 -1.86163 0.98243 -1.3679 6 -0.98645 2.01487 0.30571 1 -0.31942 2.64933 -0.28675 1 -0.49493 1.81461 1.26123 1 -1.91461 2.56345 0.49635 6 0.46022 -1.24445 1.32655 1 -0.15252 -2.10826 1.05069 1 -0.16714 -0.57189 1.91435 1 1.29347 -1.58898 1.94878 8 1.72858 0.62307 0.61235 8 2.31948 1.35117 -0.31574 8 -2.16756 -0.00751 0.40783 8 -2.67039 -1.16283 -0.33181 1 -3.6264 -0.97984 -0.29656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 estimate D2E/DX2 ! ! R2 R(2,3) 1.0954 estimate D2E/DX2 ! ! R3 R(2,4) 1.0953 estimate D2E/DX2 ! ! R4 R(2,5) 1.5309 estimate D2E/DX2 ! ! R5 R(5,6) 1.539 estimate D2E/DX2 ! ! R6 R(5,15) 1.5271 estimate D2E/DX2 ! ! R7 R(5,19) 1.5056 estimate D2E/DX2 ! ! R8 R(6,7) 1.0957 estimate D2E/DX2 ! ! R9 R(6,8) 1.097 estimate D2E/DX2 ! ! R10 R(6,9) 1.5384 estimate D2E/DX2 ! ! R11 R(9,10) 1.1001 estimate D2E/DX2 ! ! R12 R(9,11) 1.5286 estimate D2E/DX2 ! ! R13 R(9,21) 1.4406 estimate D2E/DX2 ! ! R14 R(11,12) 1.0948 estimate D2E/DX2 ! ! R15 R(11,13) 1.093 estimate D2E/DX2 ! ! R16 R(11,14) 1.0949 estimate D2E/DX2 ! ! R17 R(15,16) 1.0944 estimate D2E/DX2 ! ! R18 R(15,17) 1.0915 estimate D2E/DX2 ! ! R19 R(15,18) 1.0955 estimate D2E/DX2 ! ! R20 R(19,20) 1.3193 estimate D2E/DX2 ! ! R21 R(21,22) 1.461 estimate D2E/DX2 ! ! R22 R(22,23) 0.974 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.721 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.6507 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.0308 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3178 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.6777 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3796 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.1874 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.4481 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.0742 estimate D2E/DX2 ! ! A10 A(6,5,15) 115.5443 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.3458 estimate D2E/DX2 ! ! A12 A(15,5,19) 102.6563 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.97 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.3376 estimate D2E/DX2 ! ! A15 A(5,6,9) 120.907 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.3713 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.1983 estimate D2E/DX2 ! ! A18 A(8,6,9) 107.2425 estimate D2E/DX2 ! ! A19 A(6,9,10) 106.3651 estimate D2E/DX2 ! ! A20 A(6,9,11) 116.6794 estimate D2E/DX2 ! ! A21 A(6,9,21) 113.095 estimate D2E/DX2 ! ! A22 A(10,9,11) 108.8341 estimate D2E/DX2 ! ! A23 A(10,9,21) 107.2708 estimate D2E/DX2 ! ! A24 A(11,9,21) 104.2395 estimate D2E/DX2 ! ! A25 A(9,11,12) 109.5952 estimate D2E/DX2 ! ! A26 A(9,11,13) 112.009 estimate D2E/DX2 ! ! A27 A(9,11,14) 109.9829 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.7756 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.6854 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.7109 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.5803 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.9288 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.0907 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.4749 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.7097 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.9703 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.5882 estimate D2E/DX2 ! ! A38 A(9,21,22) 107.9402 estimate D2E/DX2 ! ! A39 A(21,22,23) 99.8412 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 53.6911 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -176.6614 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -65.1353 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -66.4869 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 63.1607 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 174.6868 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 174.2437 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -56.1088 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 55.4173 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 53.0392 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -60.7883 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 175.9265 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -74.3713 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 171.8012 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 48.516 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 170.4675 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 56.64 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -66.6453 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -68.9892 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 171.882 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 50.5238 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 57.7873 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -61.3415 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.3003 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 176.7096 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 57.5808 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -63.7773 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 60.6249 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -58.7449 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 178.0776 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 177.0826 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 55.4741 estimate D2E/DX2 ! ! D33 D(5,6,9,21) -65.4265 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -60.1389 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 178.2526 estimate D2E/DX2 ! ! D36 D(7,6,9,21) 57.352 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 53.7523 estimate D2E/DX2 ! ! D38 D(8,6,9,11) -67.8563 estimate D2E/DX2 ! ! D39 D(8,6,9,21) 171.2431 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 54.7457 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -64.8202 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 174.1718 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -65.557 estimate D2E/DX2 ! ! D44 D(10,9,11,13) 174.8772 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 53.8692 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -179.7735 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 60.6606 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -60.3473 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -60.7053 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 56.2536 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 171.5745 estimate D2E/DX2 ! ! D52 D(9,21,22,23) -120.2537 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 2.445015 -0.934998 -1.516635 2 6 0 2.025452 -1.448318 -0.646669 3 1 0 1.551941 -2.377692 -0.981360 4 1 0 2.842358 -1.704767 0.036373 5 6 0 0.992235 -0.570202 0.063882 6 6 0 -0.077238 -0.094302 -0.935184 7 1 0 -0.467651 -0.987558 -1.435368 8 1 0 0.434889 0.493331 -1.707042 9 6 0 -1.288268 0.729007 -0.463825 10 1 0 -1.861631 0.982427 -1.367901 11 6 0 -0.986445 2.014869 0.305710 12 1 0 -0.319415 2.649331 -0.286749 13 1 0 -0.494931 1.814611 1.261226 14 1 0 -1.914608 2.563449 0.496350 15 6 0 0.460221 -1.244445 1.326551 16 1 0 -0.152515 -2.108265 1.050687 17 1 0 -0.167140 -0.571886 1.914349 18 1 0 1.293471 -1.588984 1.948781 19 8 0 1.728581 0.623068 0.612353 20 8 0 2.319475 1.351168 -0.315741 21 8 0 -2.167560 -0.007511 0.407829 22 8 0 -2.670387 -1.162826 -0.331808 23 1 0 -3.626401 -0.979836 -0.296560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093788 0.000000 3 H 1.779176 1.095430 0.000000 4 H 1.778274 1.095284 1.775890 0.000000 5 C 2.177540 1.530852 2.161671 2.170472 0.000000 6 C 2.721510 2.517520 2.805392 3.472976 1.538956 7 H 2.914274 2.655166 2.493461 3.692773 2.133824 8 H 2.473254 2.724754 3.164995 3.696896 2.139605 9 C 4.220749 3.969246 4.241015 4.820324 2.677146 10 H 4.716550 4.640917 4.805444 5.596473 3.550382 11 C 4.878276 4.687453 5.233980 5.344901 3.264391 12 H 4.690640 4.734836 5.408828 5.390676 3.494104 13 H 4.890822 4.543028 5.176319 5.002378 3.054935 14 H 5.941174 5.738017 6.214134 6.407650 4.296107 15 C 3.481217 2.526877 2.793305 2.747914 1.527081 16 H 3.835995 2.839029 2.665891 3.187618 2.156357 17 H 4.327454 3.483447 3.821165 3.723881 2.183662 18 H 3.709833 2.700360 3.045422 2.463688 2.163678 19 O 2.733759 2.442112 3.402306 2.644063 1.505629 20 O 2.585433 2.834270 3.864784 3.120277 2.365870 21 O 5.083271 4.557328 4.624099 5.302635 3.227882 22 O 5.255764 4.715034 4.441382 5.551542 3.731297 23 H 6.192955 5.682033 5.407234 6.517761 4.650754 6 7 8 9 10 6 C 0.000000 7 H 1.095679 0.000000 8 H 1.096974 1.755397 0.000000 9 C 1.538379 2.136329 2.137850 0.000000 10 H 2.128532 2.414244 2.372390 1.100146 0.000000 11 C 2.610570 3.509283 2.895935 1.528634 2.152408 12 H 2.829601 3.816839 2.689711 2.158165 2.515132 13 H 2.939836 3.889025 3.379491 2.187172 3.077776 14 H 3.533958 4.293585 3.828898 2.163196 2.444968 15 C 2.593672 2.924916 3.496168 3.187032 4.196430 16 H 2.829381 2.745135 3.836459 3.410835 4.280540 17 H 2.890676 3.388760 3.822512 2.933422 4.007537 18 H 3.525645 3.862089 4.293977 4.226006 5.250448 19 O 2.484044 3.407450 2.658959 3.204803 4.115843 20 O 2.866588 3.806741 2.494648 3.663990 4.327200 21 O 2.486094 2.692129 3.390614 1.440623 2.055915 22 O 2.868837 2.469941 3.778474 2.346639 2.515887 23 H 3.713296 3.357774 4.544640 2.900860 2.848273 11 12 13 14 15 11 C 0.000000 12 H 1.094751 0.000000 13 H 1.093023 1.767425 0.000000 14 H 1.094884 1.779118 1.777998 0.000000 15 C 3.709189 4.286264 3.205371 4.563891 0.000000 16 H 4.272080 4.944827 3.943416 5.023661 1.094409 17 H 3.154407 3.904390 2.495873 3.859364 1.091524 18 H 4.570061 5.055918 3.905838 5.444633 1.095529 19 O 3.066351 3.018015 2.604768 4.129329 2.367788 20 O 3.428674 2.941056 3.259215 4.478457 3.590426 21 O 2.344244 3.310119 2.616506 2.584890 3.046193 22 O 3.652374 4.479022 4.016901 3.891295 3.543660 23 H 4.037370 4.909899 4.476800 4.014201 4.405109 16 17 18 19 20 16 H 0.000000 17 H 1.762551 0.000000 18 H 1.779635 1.780185 0.000000 19 O 3.345271 2.591692 2.620789 0.000000 20 O 4.466043 3.854179 3.850356 1.319335 0.000000 21 O 2.981080 2.567061 4.105402 3.952135 4.743737 22 O 3.024041 3.414773 4.592915 4.840638 5.587410 23 H 3.893111 4.125655 5.442220 5.663149 6.386501 21 22 23 21 O 0.000000 22 O 1.461044 0.000000 23 H 1.889391 0.974007 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 2.445015 -0.934998 -1.516635 2 6 0 2.025452 -1.448318 -0.646669 3 1 0 1.551941 -2.377692 -0.981360 4 1 0 2.842358 -1.704767 0.036373 5 6 0 0.992235 -0.570202 0.063882 6 6 0 -0.077238 -0.094302 -0.935184 7 1 0 -0.467651 -0.987558 -1.435368 8 1 0 0.434889 0.493331 -1.707042 9 6 0 -1.288268 0.729007 -0.463825 10 1 0 -1.861631 0.982427 -1.367901 11 6 0 -0.986445 2.014869 0.305710 12 1 0 -0.319415 2.649331 -0.286749 13 1 0 -0.494931 1.814611 1.261226 14 1 0 -1.914608 2.563449 0.496350 15 6 0 0.460221 -1.244445 1.326551 16 1 0 -0.152515 -2.108265 1.050687 17 1 0 -0.167140 -0.571886 1.914349 18 1 0 1.293471 -1.588984 1.948781 19 8 0 1.728581 0.623068 0.612353 20 8 0 2.319475 1.351168 -0.315741 21 8 0 -2.167560 -0.007511 0.407829 22 8 0 -2.670387 -1.162826 -0.331808 23 1 0 -3.626401 -0.979836 -0.296560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8781640 0.9497570 0.7718884 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 607.4144390474 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 = 607.3979451521 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-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) = -537.183041419 A.U. after 20 cycles NFock= 20 Conv=0.29D-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 -- -19.36316 -19.31818 -19.31801 -19.31769 -10.36652 Alpha occ. eigenvalues -- -10.35363 -10.29563 -10.28631 -10.28398 -10.28251 Alpha occ. eigenvalues -- -1.28442 -1.22437 -1.02647 -0.98517 -0.88887 Alpha occ. eigenvalues -- -0.85551 -0.80097 -0.79581 -0.70439 -0.66218 Alpha occ. eigenvalues -- -0.62292 -0.59720 -0.59567 -0.57791 -0.57208 Alpha occ. eigenvalues -- -0.55076 -0.52445 -0.51602 -0.49715 -0.48549 Alpha occ. eigenvalues -- -0.47779 -0.47325 -0.46839 -0.45952 -0.44320 Alpha occ. eigenvalues -- -0.43704 -0.42112 -0.40106 -0.36389 -0.36062 Alpha occ. eigenvalues -- -0.35257 Alpha virt. eigenvalues -- 0.02679 0.03503 0.03788 0.03961 0.05151 Alpha virt. eigenvalues -- 0.05420 0.05612 0.06100 0.06431 0.07502 Alpha virt. eigenvalues -- 0.07736 0.08195 0.08388 0.08714 0.09800 Alpha virt. eigenvalues -- 0.10625 0.11346 0.11681 0.11964 0.12610 Alpha virt. eigenvalues -- 0.12973 0.13238 0.13491 0.13938 0.14366 Alpha virt. eigenvalues -- 0.14767 0.15050 0.15119 0.15593 0.15961 Alpha virt. eigenvalues -- 0.16716 0.17211 0.17498 0.18114 0.18397 Alpha virt. eigenvalues -- 0.18558 0.18928 0.19348 0.20007 0.21052 Alpha virt. eigenvalues -- 0.21352 0.21736 0.22306 0.22822 0.23041 Alpha virt. eigenvalues -- 0.23792 0.24047 0.24552 0.25302 0.25428 Alpha virt. eigenvalues -- 0.25581 0.26030 0.26678 0.27005 0.27493 Alpha virt. eigenvalues -- 0.27898 0.28501 0.29297 0.29528 0.30005 Alpha virt. eigenvalues -- 0.30421 0.30448 0.31621 0.31845 0.32328 Alpha virt. eigenvalues -- 0.32558 0.33109 0.33524 0.33906 0.34419 Alpha virt. eigenvalues -- 0.34608 0.35326 0.35958 0.36404 0.37200 Alpha virt. eigenvalues -- 0.37386 0.37486 0.37794 0.38212 0.38634 Alpha virt. eigenvalues -- 0.39057 0.39671 0.39878 0.40207 0.41066 Alpha virt. eigenvalues -- 0.41398 0.41657 0.41936 0.42305 0.42534 Alpha virt. eigenvalues -- 0.42879 0.43687 0.44295 0.44652 0.45057 Alpha virt. eigenvalues -- 0.45456 0.45755 0.46577 0.47182 0.47350 Alpha virt. eigenvalues -- 0.47564 0.47843 0.48825 0.49196 0.49455 Alpha virt. eigenvalues -- 0.49812 0.50478 0.51062 0.51858 0.52215 Alpha virt. eigenvalues -- 0.52845 0.53198 0.53535 0.53876 0.54521 Alpha virt. eigenvalues -- 0.54748 0.55143 0.55532 0.56007 0.56521 Alpha virt. eigenvalues -- 0.57588 0.58039 0.58354 0.58479 0.58835 Alpha virt. eigenvalues -- 0.59329 0.60304 0.60440 0.61043 0.61512 Alpha virt. eigenvalues -- 0.62075 0.62823 0.63308 0.63690 0.63837 Alpha virt. eigenvalues -- 0.65099 0.65569 0.67020 0.67085 0.67967 Alpha virt. eigenvalues -- 0.68475 0.69793 0.70405 0.70753 0.72047 Alpha virt. eigenvalues -- 0.72192 0.73248 0.73715 0.74337 0.74632 Alpha virt. eigenvalues -- 0.75143 0.75729 0.76850 0.77087 0.77544 Alpha virt. eigenvalues -- 0.78475 0.78933 0.79553 0.80274 0.80471 Alpha virt. eigenvalues -- 0.80776 0.81197 0.82355 0.82796 0.83043 Alpha virt. eigenvalues -- 0.83581 0.84117 0.84721 0.85345 0.86098 Alpha virt. eigenvalues -- 0.86824 0.87484 0.87656 0.88600 0.88831 Alpha virt. eigenvalues -- 0.89273 0.90325 0.90567 0.91151 0.91836 Alpha virt. eigenvalues -- 0.92209 0.92531 0.92937 0.93639 0.94031 Alpha virt. eigenvalues -- 0.95083 0.95417 0.96336 0.96679 0.97253 Alpha virt. eigenvalues -- 0.97444 0.98299 0.98993 0.99198 0.99518 Alpha virt. eigenvalues -- 0.99830 1.00532 1.00931 1.01794 1.02165 Alpha virt. eigenvalues -- 1.02580 1.03504 1.03912 1.05091 1.05739 Alpha virt. eigenvalues -- 1.06062 1.07319 1.08002 1.08761 1.08850 Alpha virt. eigenvalues -- 1.09332 1.09543 1.09957 1.10715 1.11117 Alpha virt. eigenvalues -- 1.11984 1.13238 1.13439 1.13643 1.15133 Alpha virt. eigenvalues -- 1.15287 1.16223 1.16486 1.16798 1.17758 Alpha virt. eigenvalues -- 1.18545 1.19095 1.19423 1.20539 1.20813 Alpha virt. eigenvalues -- 1.22544 1.22728 1.23036 1.23229 1.24706 Alpha virt. eigenvalues -- 1.24941 1.25609 1.26889 1.27867 1.28306 Alpha virt. eigenvalues -- 1.29541 1.29576 1.30946 1.31181 1.31767 Alpha virt. eigenvalues -- 1.32618 1.33370 1.33483 1.34401 1.35709 Alpha virt. eigenvalues -- 1.35925 1.36905 1.37687 1.38798 1.39085 Alpha virt. eigenvalues -- 1.39771 1.40240 1.40884 1.41245 1.41870 Alpha virt. eigenvalues -- 1.42687 1.43952 1.44322 1.44905 1.45902 Alpha virt. eigenvalues -- 1.47550 1.47712 1.48172 1.49281 1.49767 Alpha virt. eigenvalues -- 1.49886 1.50542 1.51366 1.52277 1.52463 Alpha virt. eigenvalues -- 1.53309 1.54240 1.54529 1.54981 1.56766 Alpha virt. eigenvalues -- 1.57011 1.57233 1.58287 1.58471 1.58809 Alpha virt. eigenvalues -- 1.59707 1.60826 1.61202 1.61887 1.62676 Alpha virt. eigenvalues -- 1.62951 1.63936 1.64572 1.65012 1.65725 Alpha virt. eigenvalues -- 1.66148 1.66589 1.67302 1.67929 1.68333 Alpha virt. eigenvalues -- 1.69496 1.70019 1.71298 1.71734 1.72564 Alpha virt. eigenvalues -- 1.73016 1.73679 1.74587 1.74980 1.75544 Alpha virt. eigenvalues -- 1.76499 1.77661 1.77718 1.78581 1.79244 Alpha virt. eigenvalues -- 1.79788 1.80541 1.81450 1.82222 1.82696 Alpha virt. eigenvalues -- 1.83254 1.83535 1.85145 1.85973 1.86470 Alpha virt. eigenvalues -- 1.86863 1.86933 1.87742 1.88566 1.89517 Alpha virt. eigenvalues -- 1.90121 1.91037 1.91713 1.93441 1.93888 Alpha virt. eigenvalues -- 1.95421 1.95863 1.97024 1.98457 1.99229 Alpha virt. eigenvalues -- 2.00284 2.00782 2.01848 2.02536 2.03405 Alpha virt. eigenvalues -- 2.04243 2.05041 2.05650 2.06642 2.07843 Alpha virt. eigenvalues -- 2.09305 2.09440 2.10510 2.11548 2.12037 Alpha virt. eigenvalues -- 2.13142 2.13751 2.14458 2.15216 2.15718 Alpha virt. eigenvalues -- 2.16670 2.17350 2.18504 2.19378 2.20882 Alpha virt. eigenvalues -- 2.21078 2.22437 2.23279 2.23892 2.24954 Alpha virt. eigenvalues -- 2.26073 2.26562 2.28498 2.28678 2.29298 Alpha virt. eigenvalues -- 2.30117 2.30791 2.32700 2.32923 2.33932 Alpha virt. eigenvalues -- 2.34354 2.35405 2.36760 2.37515 2.38205 Alpha virt. eigenvalues -- 2.38673 2.39796 2.41502 2.42713 2.43511 Alpha virt. eigenvalues -- 2.44647 2.46266 2.47488 2.48016 2.48698 Alpha virt. eigenvalues -- 2.49445 2.51022 2.53423 2.56841 2.57363 Alpha virt. eigenvalues -- 2.58183 2.59399 2.60960 2.62791 2.63480 Alpha virt. eigenvalues -- 2.65150 2.67441 2.67930 2.70154 2.70826 Alpha virt. eigenvalues -- 2.72366 2.74624 2.75146 2.77046 2.79043 Alpha virt. eigenvalues -- 2.80536 2.80641 2.82380 2.84065 2.85588 Alpha virt. eigenvalues -- 2.87750 2.90224 2.92844 2.93469 2.96408 Alpha virt. eigenvalues -- 2.97612 2.98997 2.99470 3.02466 3.04939 Alpha virt. eigenvalues -- 3.06755 3.08427 3.10000 3.10816 3.16828 Alpha virt. eigenvalues -- 3.18027 3.18746 3.21038 3.22226 3.25324 Alpha virt. eigenvalues -- 3.25912 3.26815 3.28077 3.30780 3.31839 Alpha virt. eigenvalues -- 3.32621 3.34252 3.35489 3.36665 3.38694 Alpha virt. eigenvalues -- 3.38874 3.41303 3.42023 3.44752 3.44859 Alpha virt. eigenvalues -- 3.47086 3.47599 3.48465 3.49496 3.50251 Alpha virt. eigenvalues -- 3.50663 3.51569 3.53505 3.54131 3.55710 Alpha virt. eigenvalues -- 3.55995 3.57371 3.59328 3.59583 3.60007 Alpha virt. eigenvalues -- 3.60345 3.61933 3.62330 3.64149 3.66086 Alpha virt. eigenvalues -- 3.66496 3.68589 3.69105 3.69784 3.70369 Alpha virt. eigenvalues -- 3.71004 3.71725 3.73583 3.73894 3.75826 Alpha virt. eigenvalues -- 3.75963 3.77634 3.78324 3.80121 3.81008 Alpha virt. eigenvalues -- 3.81591 3.83172 3.83699 3.85137 3.86081 Alpha virt. eigenvalues -- 3.86580 3.87676 3.88607 3.90608 3.91718 Alpha virt. eigenvalues -- 3.92342 3.94384 3.94571 3.95610 3.96746 Alpha virt. eigenvalues -- 3.98419 3.98547 3.99527 4.00348 4.01457 Alpha virt. eigenvalues -- 4.04402 4.05480 4.05806 4.06624 4.07794 Alpha virt. eigenvalues -- 4.08192 4.09279 4.10423 4.12320 4.12643 Alpha virt. eigenvalues -- 4.14266 4.15657 4.16035 4.16824 4.18147 Alpha virt. eigenvalues -- 4.19492 4.20169 4.21085 4.22654 4.23315 Alpha virt. eigenvalues -- 4.24138 4.25556 4.27550 4.28823 4.30808 Alpha virt. eigenvalues -- 4.32556 4.35230 4.35535 4.37132 4.38511 Alpha virt. eigenvalues -- 4.39372 4.41112 4.42033 4.43862 4.45340 Alpha virt. eigenvalues -- 4.46216 4.47151 4.48403 4.49997 4.52920 Alpha virt. eigenvalues -- 4.54207 4.54492 4.55333 4.56093 4.57013 Alpha virt. eigenvalues -- 4.58784 4.60063 4.60870 4.62936 4.65165 Alpha virt. eigenvalues -- 4.65836 4.67675 4.67757 4.68750 4.69299 Alpha virt. eigenvalues -- 4.70911 4.71658 4.74351 4.75375 4.75558 Alpha virt. eigenvalues -- 4.76972 4.78622 4.78912 4.81278 4.83768 Alpha virt. eigenvalues -- 4.85070 4.86239 4.87195 4.88396 4.89682 Alpha virt. eigenvalues -- 4.90702 4.91025 4.93671 4.95451 4.97683 Alpha virt. eigenvalues -- 4.99085 5.00329 5.02563 5.05208 5.05523 Alpha virt. eigenvalues -- 5.06162 5.06562 5.08322 5.09686 5.11364 Alpha virt. eigenvalues -- 5.12040 5.13372 5.14466 5.15573 5.17278 Alpha virt. eigenvalues -- 5.18258 5.20450 5.21467 5.21935 5.23675 Alpha virt. eigenvalues -- 5.25251 5.26912 5.27387 5.29074 5.30834 Alpha virt. eigenvalues -- 5.31199 5.33038 5.35170 5.36074 5.38423 Alpha virt. eigenvalues -- 5.40842 5.42078 5.42783 5.44903 5.46947 Alpha virt. eigenvalues -- 5.48887 5.49938 5.52420 5.54114 5.54530 Alpha virt. eigenvalues -- 5.57217 5.59329 5.62018 5.63129 5.65690 Alpha virt. eigenvalues -- 5.68669 5.71396 5.77404 5.78765 5.84250 Alpha virt. eigenvalues -- 5.85833 5.87334 5.88620 5.90430 5.91136 Alpha virt. eigenvalues -- 5.93176 5.94943 5.96709 5.98655 6.01489 Alpha virt. eigenvalues -- 6.04380 6.06297 6.07927 6.09407 6.11382 Alpha virt. eigenvalues -- 6.12120 6.15137 6.26734 6.30088 6.33339 Alpha virt. eigenvalues -- 6.33792 6.34160 6.37163 6.38366 6.42672 Alpha virt. eigenvalues -- 6.50414 6.51664 6.51964 6.56538 6.58052 Alpha virt. eigenvalues -- 6.59673 6.62379 6.64823 6.65554 6.68252 Alpha virt. eigenvalues -- 6.68681 6.71756 6.72067 6.73637 6.77175 Alpha virt. eigenvalues -- 6.79390 6.81338 6.82606 6.85182 6.86503 Alpha virt. eigenvalues -- 6.88172 6.89241 6.92327 6.95955 6.96635 Alpha virt. eigenvalues -- 7.00768 7.03629 7.08582 7.09546 7.10017 Alpha virt. eigenvalues -- 7.18352 7.19078 7.20023 7.24176 7.24463 Alpha virt. eigenvalues -- 7.31576 7.35084 7.41350 7.46906 7.51228 Alpha virt. eigenvalues -- 7.56193 7.68831 7.81963 7.83444 7.98644 Alpha virt. eigenvalues -- 8.13700 8.31629 8.39450 13.61165 14.95807 Alpha virt. eigenvalues -- 15.45554 15.94055 17.31351 17.61624 17.71510 Alpha virt. eigenvalues -- 18.12960 18.47865 19.60870 Beta occ. eigenvalues -- -19.35409 -19.31817 -19.31769 -19.30130 -10.36686 Beta occ. eigenvalues -- -10.35364 -10.29545 -10.28612 -10.28396 -10.28252 Beta occ. eigenvalues -- -1.25538 -1.22435 -1.02628 -0.96275 -0.87478 Beta occ. eigenvalues -- -0.84920 -0.79991 -0.79500 -0.70232 -0.65497 Beta occ. eigenvalues -- -0.61923 -0.59635 -0.58597 -0.56285 -0.55430 Beta occ. eigenvalues -- -0.53907 -0.51540 -0.50238 -0.49344 -0.48179 Beta occ. eigenvalues -- -0.47493 -0.47190 -0.45919 -0.45463 -0.44235 Beta occ. eigenvalues -- -0.43269 -0.41142 -0.39971 -0.35558 -0.34216 Beta virt. eigenvalues -- -0.02970 0.02683 0.03515 0.03800 0.03969 Beta virt. eigenvalues -- 0.05159 0.05435 0.05623 0.06122 0.06427 Beta virt. eigenvalues -- 0.07507 0.07758 0.08225 0.08386 0.08721 Beta virt. eigenvalues -- 0.09816 0.10644 0.11372 0.11710 0.12085 Beta virt. eigenvalues -- 0.12665 0.12982 0.13297 0.13557 0.13951 Beta virt. eigenvalues -- 0.14373 0.14791 0.15070 0.15147 0.15613 Beta virt. eigenvalues -- 0.15980 0.16802 0.17373 0.17583 0.18119 Beta virt. eigenvalues -- 0.18541 0.18701 0.18960 0.19380 0.20061 Beta virt. eigenvalues -- 0.21094 0.21383 0.22188 0.22405 0.23018 Beta virt. eigenvalues -- 0.23234 0.23861 0.24112 0.24586 0.25366 Beta virt. eigenvalues -- 0.25490 0.25630 0.26123 0.26680 0.27223 Beta virt. eigenvalues -- 0.27513 0.27964 0.28715 0.29363 0.29694 Beta virt. eigenvalues -- 0.30172 0.30486 0.30537 0.31639 0.31907 Beta virt. eigenvalues -- 0.32363 0.32587 0.33124 0.33541 0.33945 Beta virt. eigenvalues -- 0.34435 0.34722 0.35346 0.35970 0.36412 Beta virt. eigenvalues -- 0.37221 0.37402 0.37506 0.37818 0.38271 Beta virt. eigenvalues -- 0.38659 0.39080 0.39707 0.39914 0.40221 Beta virt. eigenvalues -- 0.41069 0.41400 0.41729 0.41951 0.42324 Beta virt. eigenvalues -- 0.42538 0.42901 0.43731 0.44311 0.44700 Beta virt. eigenvalues -- 0.45065 0.45469 0.45779 0.46580 0.47204 Beta virt. eigenvalues -- 0.47357 0.47597 0.47873 0.48829 0.49208 Beta virt. eigenvalues -- 0.49486 0.49839 0.50532 0.51081 0.51882 Beta virt. eigenvalues -- 0.52235 0.52883 0.53209 0.53563 0.53917 Beta virt. eigenvalues -- 0.54561 0.54765 0.55169 0.55552 0.56016 Beta virt. eigenvalues -- 0.56523 0.57638 0.58085 0.58365 0.58503 Beta virt. eigenvalues -- 0.58844 0.59372 0.60333 0.60558 0.61053 Beta virt. eigenvalues -- 0.61542 0.62086 0.62890 0.63308 0.63718 Beta virt. eigenvalues -- 0.63865 0.65130 0.65661 0.67032 0.67153 Beta virt. eigenvalues -- 0.67994 0.68493 0.69841 0.70515 0.70790 Beta virt. eigenvalues -- 0.72084 0.72292 0.73278 0.73801 0.74432 Beta virt. eigenvalues -- 0.74834 0.75218 0.75773 0.76870 0.77145 Beta virt. eigenvalues -- 0.77620 0.78487 0.78970 0.79601 0.80322 Beta virt. eigenvalues -- 0.80528 0.80879 0.81226 0.82400 0.82866 Beta virt. eigenvalues -- 0.83119 0.83652 0.84254 0.84862 0.85408 Beta virt. eigenvalues -- 0.86212 0.86833 0.87536 0.87690 0.88723 Beta virt. eigenvalues -- 0.88904 0.89326 0.90343 0.90596 0.91173 Beta virt. eigenvalues -- 0.91911 0.92237 0.92586 0.92998 0.93660 Beta virt. eigenvalues -- 0.94138 0.95127 0.95503 0.96439 0.96920 Beta virt. eigenvalues -- 0.97378 0.97526 0.98382 0.99048 0.99242 Beta virt. eigenvalues -- 0.99550 0.99854 1.00597 1.00940 1.01903 Beta virt. eigenvalues -- 1.02198 1.02722 1.03560 1.03971 1.05163 Beta virt. eigenvalues -- 1.05758 1.06175 1.07337 1.08075 1.08804 Beta virt. eigenvalues -- 1.08941 1.09362 1.09608 1.10047 1.10764 Beta virt. eigenvalues -- 1.11158 1.11993 1.13276 1.13465 1.13647 Beta virt. eigenvalues -- 1.15152 1.15377 1.16298 1.16529 1.16847 Beta virt. eigenvalues -- 1.17837 1.18604 1.19129 1.19496 1.20557 Beta virt. eigenvalues -- 1.20831 1.22568 1.22757 1.23100 1.23290 Beta virt. eigenvalues -- 1.24777 1.24963 1.25684 1.26980 1.27959 Beta virt. eigenvalues -- 1.28328 1.29580 1.29628 1.30997 1.31209 Beta virt. eigenvalues -- 1.31842 1.32751 1.33417 1.33512 1.34433 Beta virt. eigenvalues -- 1.35755 1.35971 1.37020 1.37725 1.38846 Beta virt. eigenvalues -- 1.39128 1.39870 1.40342 1.40928 1.41285 Beta virt. eigenvalues -- 1.41945 1.42803 1.44042 1.44374 1.44984 Beta virt. eigenvalues -- 1.46029 1.47680 1.47802 1.48308 1.49300 Beta virt. eigenvalues -- 1.49824 1.49904 1.50579 1.51440 1.52350 Beta virt. eigenvalues -- 1.52514 1.53387 1.54360 1.54661 1.55028 Beta virt. eigenvalues -- 1.56795 1.57063 1.57290 1.58337 1.58509 Beta virt. eigenvalues -- 1.58877 1.59783 1.60942 1.61242 1.61951 Beta virt. eigenvalues -- 1.62815 1.62987 1.64113 1.64629 1.65061 Beta virt. eigenvalues -- 1.65748 1.66182 1.66647 1.67342 1.67970 Beta virt. eigenvalues -- 1.68460 1.69549 1.70068 1.71336 1.71843 Beta virt. eigenvalues -- 1.72671 1.73030 1.73708 1.74608 1.75066 Beta virt. eigenvalues -- 1.75646 1.76573 1.77701 1.77812 1.78643 Beta virt. eigenvalues -- 1.79306 1.79900 1.80640 1.81512 1.82312 Beta virt. eigenvalues -- 1.82749 1.83481 1.83604 1.85222 1.86071 Beta virt. eigenvalues -- 1.86509 1.86961 1.86991 1.87785 1.88620 Beta virt. eigenvalues -- 1.89692 1.90203 1.91104 1.91842 1.93514 Beta virt. eigenvalues -- 1.94050 1.95478 1.95981 1.97115 1.98537 Beta virt. eigenvalues -- 1.99378 2.00412 2.00938 2.01891 2.02717 Beta virt. eigenvalues -- 2.03509 2.04360 2.05235 2.05748 2.06818 Beta virt. eigenvalues -- 2.07932 2.09504 2.09514 2.10581 2.11772 Beta virt. eigenvalues -- 2.12184 2.13281 2.14143 2.14556 2.15371 Beta virt. eigenvalues -- 2.15920 2.16847 2.17656 2.18641 2.19652 Beta virt. eigenvalues -- 2.21049 2.21383 2.22570 2.23452 2.24388 Beta virt. eigenvalues -- 2.25162 2.26414 2.26686 2.28758 2.29009 Beta virt. eigenvalues -- 2.29503 2.30507 2.31155 2.33116 2.33311 Beta virt. eigenvalues -- 2.34191 2.34502 2.35625 2.37043 2.37805 Beta virt. eigenvalues -- 2.38483 2.38856 2.39949 2.41890 2.42814 Beta virt. eigenvalues -- 2.44022 2.44863 2.46442 2.47660 2.48240 Beta virt. eigenvalues -- 2.48812 2.49747 2.51287 2.53823 2.56958 Beta virt. eigenvalues -- 2.57610 2.58355 2.59668 2.61263 2.63168 Beta virt. eigenvalues -- 2.63873 2.65565 2.67548 2.68297 2.70611 Beta virt. eigenvalues -- 2.71299 2.72654 2.74714 2.75242 2.77181 Beta virt. eigenvalues -- 2.79226 2.80629 2.80917 2.82612 2.84229 Beta virt. eigenvalues -- 2.85848 2.87883 2.90413 2.92929 2.93726 Beta virt. eigenvalues -- 2.96581 2.97777 2.99221 2.99568 3.02589 Beta virt. eigenvalues -- 3.05243 3.07012 3.08749 3.10230 3.11143 Beta virt. eigenvalues -- 3.16909 3.18284 3.18830 3.21160 3.22262 Beta virt. eigenvalues -- 3.25703 3.25965 3.27101 3.28267 3.31066 Beta virt. eigenvalues -- 3.31939 3.33538 3.34363 3.35747 3.36734 Beta virt. eigenvalues -- 3.38775 3.39202 3.41335 3.42256 3.44856 Beta virt. eigenvalues -- 3.44961 3.47159 3.47660 3.48586 3.49660 Beta virt. eigenvalues -- 3.50349 3.50774 3.51631 3.53584 3.54192 Beta virt. eigenvalues -- 3.55798 3.56024 3.57409 3.59395 3.59648 Beta virt. eigenvalues -- 3.60047 3.60426 3.62033 3.62417 3.64185 Beta virt. eigenvalues -- 3.66141 3.66567 3.68655 3.69160 3.69816 Beta virt. eigenvalues -- 3.70443 3.71059 3.71742 3.73684 3.74020 Beta virt. eigenvalues -- 3.75902 3.76014 3.77666 3.78356 3.80176 Beta virt. eigenvalues -- 3.81051 3.81649 3.83251 3.83719 3.85199 Beta virt. eigenvalues -- 3.86121 3.86609 3.87741 3.88658 3.90674 Beta virt. eigenvalues -- 3.91778 3.92370 3.94451 3.94689 3.95684 Beta virt. eigenvalues -- 3.96789 3.98463 3.98604 3.99579 4.00417 Beta virt. eigenvalues -- 4.01514 4.04449 4.05527 4.05900 4.06717 Beta virt. eigenvalues -- 4.07852 4.08232 4.09354 4.10520 4.12405 Beta virt. eigenvalues -- 4.12687 4.14308 4.15760 4.16109 4.16880 Beta virt. eigenvalues -- 4.18181 4.19558 4.20228 4.21145 4.22710 Beta virt. eigenvalues -- 4.23398 4.24171 4.25599 4.27586 4.28929 Beta virt. eigenvalues -- 4.30855 4.32706 4.35248 4.35673 4.37187 Beta virt. eigenvalues -- 4.38548 4.39423 4.41177 4.42314 4.44001 Beta virt. eigenvalues -- 4.45478 4.46506 4.47479 4.48468 4.50123 Beta virt. eigenvalues -- 4.52967 4.54238 4.54565 4.55747 4.56549 Beta virt. eigenvalues -- 4.57069 4.58973 4.60160 4.61299 4.63007 Beta virt. eigenvalues -- 4.65381 4.65883 4.67770 4.67901 4.69102 Beta virt. eigenvalues -- 4.70108 4.71632 4.72045 4.74542 4.75620 Beta virt. eigenvalues -- 4.75771 4.77029 4.78697 4.79040 4.81467 Beta virt. eigenvalues -- 4.83976 4.85472 4.86444 4.87326 4.88996 Beta virt. eigenvalues -- 4.89875 4.90907 4.91404 4.93880 4.95722 Beta virt. eigenvalues -- 4.97755 4.99207 5.00421 5.02693 5.05216 Beta virt. eigenvalues -- 5.05560 5.06233 5.06638 5.08355 5.09816 Beta virt. eigenvalues -- 5.11398 5.12100 5.13415 5.14536 5.15773 Beta virt. eigenvalues -- 5.17311 5.18321 5.20493 5.21539 5.21963 Beta virt. eigenvalues -- 5.23735 5.25329 5.26977 5.27518 5.29117 Beta virt. eigenvalues -- 5.30903 5.31235 5.33202 5.35213 5.36173 Beta virt. eigenvalues -- 5.38444 5.40887 5.42139 5.42819 5.44942 Beta virt. eigenvalues -- 5.46986 5.48939 5.49972 5.52436 5.54138 Beta virt. eigenvalues -- 5.54604 5.57324 5.59417 5.62090 5.63182 Beta virt. eigenvalues -- 5.65726 5.68714 5.71434 5.78200 5.78938 Beta virt. eigenvalues -- 5.84368 5.85953 5.87639 5.88752 5.90523 Beta virt. eigenvalues -- 5.91161 5.93226 5.95405 5.96744 5.98711 Beta virt. eigenvalues -- 6.01735 6.04666 6.06530 6.09310 6.10446 Beta virt. eigenvalues -- 6.11635 6.12883 6.15162 6.27504 6.32490 Beta virt. eigenvalues -- 6.33494 6.34123 6.37670 6.39383 6.39608 Beta virt. eigenvalues -- 6.42880 6.50537 6.51783 6.53779 6.57367 Beta virt. eigenvalues -- 6.58235 6.60706 6.63651 6.65331 6.66388 Beta virt. eigenvalues -- 6.68763 6.69802 6.72384 6.73050 6.75208 Beta virt. eigenvalues -- 6.78198 6.79849 6.82122 6.82636 6.86596 Beta virt. eigenvalues -- 6.88813 6.90834 6.92575 6.93757 6.96262 Beta virt. eigenvalues -- 6.96722 7.00893 7.07724 7.09570 7.10017 Beta virt. eigenvalues -- 7.10920 7.19386 7.21207 7.22073 7.24838 Beta virt. eigenvalues -- 7.25603 7.31920 7.37576 7.42869 7.48232 Beta virt. eigenvalues -- 7.53227 7.56251 7.68838 7.82884 7.83715 Beta virt. eigenvalues -- 7.99949 8.13707 8.31727 8.40363 13.63888 Beta virt. eigenvalues -- 14.95814 15.45687 15.95252 17.31345 17.61656 Beta virt. eigenvalues -- 17.71524 18.12995 18.47877 19.60899 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.381409 0.490041 0.005746 -0.006992 -0.087444 -0.023152 2 C 0.490041 7.368949 0.467103 0.469341 -0.718770 0.002083 3 H 0.005746 0.467103 0.367767 0.003168 -0.005791 -0.020596 4 H -0.006992 0.469341 0.003168 0.417748 -0.079049 0.002303 5 C -0.087444 -0.718770 -0.005791 -0.079049 6.822174 -0.500100 6 C -0.023152 0.002083 -0.020596 0.002303 -0.500100 6.774609 7 H -0.001711 -0.035919 -0.020136 0.004861 -0.176522 0.485876 8 H -0.037977 -0.146403 -0.003211 -0.008865 -0.123035 0.181924 9 C 0.003433 0.010598 0.006570 -0.007154 0.358640 -0.253549 10 H 0.001574 0.012149 0.000861 0.000409 0.014201 -0.142216 11 C -0.000539 0.000126 0.001785 0.002212 -0.075623 0.036071 12 H -0.000076 0.004222 -0.000207 0.000752 0.004784 0.015130 13 H -0.000349 -0.003443 0.000583 0.000003 -0.005143 -0.055096 14 H -0.000068 0.000312 0.000110 -0.000053 -0.015573 0.001498 15 C 0.000686 -0.234149 -0.038054 -0.033082 -0.854014 -0.085368 16 H -0.006442 -0.069658 -0.007310 -0.004095 -0.032049 0.022646 17 H 0.003821 0.040443 0.001393 -0.003248 -0.051961 -0.081729 18 H 0.001323 -0.049995 -0.006942 -0.011102 -0.162280 0.012551 19 O 0.010946 -0.005953 -0.010495 -0.020459 -0.372371 0.141111 20 O 0.013462 0.000216 -0.005028 0.005375 -0.099173 -0.009281 21 O 0.000232 0.002311 -0.000562 0.000953 -0.022980 0.067294 22 O -0.000535 -0.001734 0.000997 -0.000406 -0.006192 -0.023784 23 H -0.000115 -0.000456 -0.000342 0.000071 0.000596 0.016998 7 8 9 10 11 12 1 H -0.001711 -0.037977 0.003433 0.001574 -0.000539 -0.000076 2 C -0.035919 -0.146403 0.010598 0.012149 0.000126 0.004222 3 H -0.020136 -0.003211 0.006570 0.000861 0.001785 -0.000207 4 H 0.004861 -0.008865 -0.007154 0.000409 0.002212 0.000752 5 C -0.176522 -0.123035 0.358640 0.014201 -0.075623 0.004784 6 C 0.485876 0.181924 -0.253549 -0.142216 0.036071 0.015130 7 H 0.843636 -0.136889 -0.211505 -0.044478 0.022084 0.008396 8 H -0.136889 1.016131 -0.115603 -0.119870 0.045795 -0.022889 9 C -0.211505 -0.115603 5.962591 0.402606 -0.212299 0.012797 10 H -0.044478 -0.119870 0.402606 0.823028 -0.196816 0.013347 11 C 0.022084 0.045795 -0.212299 -0.196816 6.135259 0.372630 12 H 0.008396 -0.022889 0.012797 0.013347 0.372630 0.369794 13 H -0.000811 0.020274 -0.019773 -0.018257 0.354239 -0.023165 14 H -0.000454 0.009405 -0.062344 -0.046013 0.496853 -0.011961 15 C 0.046127 0.061077 -0.073021 -0.001193 -0.012416 -0.002066 16 H -0.010241 0.015942 0.000830 -0.002531 -0.004942 -0.000652 17 H 0.001769 -0.004424 -0.014956 0.004357 0.001080 0.000949 18 H 0.006896 0.001979 -0.006708 -0.000419 0.003159 -0.000309 19 O 0.015870 -0.006689 -0.016622 0.000202 0.006831 -0.003913 20 O 0.015163 -0.011793 -0.030829 0.000566 0.012065 -0.007274 21 O 0.037523 -0.003610 -0.096745 -0.180982 0.088472 -0.009636 22 O -0.058351 0.038584 -0.094802 0.003603 0.000759 0.000912 23 H 0.001972 -0.002595 0.000460 0.016986 -0.005087 0.000557 13 14 15 16 17 18 1 H -0.000349 -0.000068 0.000686 -0.006442 0.003821 0.001323 2 C -0.003443 0.000312 -0.234149 -0.069658 0.040443 -0.049995 3 H 0.000583 0.000110 -0.038054 -0.007310 0.001393 -0.006942 4 H 0.000003 -0.000053 -0.033082 -0.004095 -0.003248 -0.011102 5 C -0.005143 -0.015573 -0.854014 -0.032049 -0.051961 -0.162280 6 C -0.055096 0.001498 -0.085368 0.022646 -0.081729 0.012551 7 H -0.000811 -0.000454 0.046127 -0.010241 0.001769 0.006896 8 H 0.020274 0.009405 0.061077 0.015942 -0.004424 0.001979 9 C -0.019773 -0.062344 -0.073021 0.000830 -0.014956 -0.006708 10 H -0.018257 -0.046013 -0.001193 -0.002531 0.004357 -0.000419 11 C 0.354239 0.496853 -0.012416 -0.004942 0.001080 0.003159 12 H -0.023165 -0.011961 -0.002066 -0.000652 0.000949 -0.000309 13 H 0.429172 -0.005916 0.000766 -0.001837 0.003159 -0.002174 14 H -0.005916 0.434990 0.001576 0.000350 -0.000627 0.000317 15 C 0.000766 0.001576 7.086596 0.441648 0.361297 0.537669 16 H -0.001837 0.000350 0.441648 0.434485 -0.051965 -0.008807 17 H 0.003159 -0.000627 0.361297 -0.051965 0.458449 -0.014466 18 H -0.002174 0.000317 0.537669 -0.008807 -0.014466 0.492055 19 O -0.000038 0.002701 0.082115 -0.005833 0.023698 0.035588 20 O 0.009700 0.001840 0.019249 0.001584 -0.005261 -0.003870 21 O 0.018251 0.022692 -0.017395 -0.009064 -0.008303 0.008700 22 O -0.001826 -0.001180 0.023636 -0.001719 0.013691 -0.000395 23 H -0.000843 -0.000793 -0.005103 0.000540 -0.000226 -0.000610 19 20 21 22 23 1 H 0.010946 0.013462 0.000232 -0.000535 -0.000115 2 C -0.005953 0.000216 0.002311 -0.001734 -0.000456 3 H -0.010495 -0.005028 -0.000562 0.000997 -0.000342 4 H -0.020459 0.005375 0.000953 -0.000406 0.000071 5 C -0.372371 -0.099173 -0.022980 -0.006192 0.000596 6 C 0.141111 -0.009281 0.067294 -0.023784 0.016998 7 H 0.015870 0.015163 0.037523 -0.058351 0.001972 8 H -0.006689 -0.011793 -0.003610 0.038584 -0.002595 9 C -0.016622 -0.030829 -0.096745 -0.094802 0.000460 10 H 0.000202 0.000566 -0.180982 0.003603 0.016986 11 C 0.006831 0.012065 0.088472 0.000759 -0.005087 12 H -0.003913 -0.007274 -0.009636 0.000912 0.000557 13 H -0.000038 0.009700 0.018251 -0.001826 -0.000843 14 H 0.002701 0.001840 0.022692 -0.001180 -0.000793 15 C 0.082115 0.019249 -0.017395 0.023636 -0.005103 16 H -0.005833 0.001584 -0.009064 -0.001719 0.000540 17 H 0.023698 -0.005261 -0.008303 0.013691 -0.000226 18 H 0.035588 -0.003870 0.008700 -0.000395 -0.000610 19 O 8.727086 -0.270801 0.003792 -0.001104 -0.000007 20 O -0.270801 8.797545 0.001511 0.000315 0.000001 21 O 0.003792 0.001511 8.761797 -0.129968 0.003919 22 O -0.001104 0.000315 -0.129968 8.375637 0.151479 23 H -0.000007 0.000001 0.003919 0.151479 0.669841 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001003 -0.003707 -0.001546 0.001858 -0.005630 0.002144 2 C -0.003707 0.002735 0.001646 0.002328 -0.006003 0.009875 3 H -0.001546 0.001646 0.003199 -0.005247 0.011511 -0.000289 4 H 0.001858 0.002328 -0.005247 0.006795 -0.016247 0.001041 5 C -0.005630 -0.006003 0.011511 -0.016247 -0.034414 0.037304 6 C 0.002144 0.009875 -0.000289 0.001041 0.037304 0.010980 7 H 0.004142 0.006533 -0.005446 0.002033 -0.024232 -0.006009 8 H -0.001872 0.002209 0.001492 -0.000594 0.015843 -0.008494 9 C -0.000281 -0.001621 0.000262 -0.000325 0.002315 -0.011213 10 H -0.000015 -0.000293 -0.000035 0.000009 0.000186 -0.002768 11 C -0.000059 0.001250 0.000047 -0.000053 -0.002912 0.004839 12 H -0.000088 -0.000362 0.000038 -0.000056 0.003917 -0.003166 13 H 0.000064 0.000549 -0.000032 0.000008 0.000348 -0.000302 14 H 0.000021 0.000225 0.000021 0.000004 -0.001877 0.002052 15 C 0.002582 0.002582 -0.004709 0.004902 -0.012157 -0.008714 16 H 0.000138 -0.000685 -0.000482 0.000161 0.003439 -0.001829 17 H -0.000191 -0.000779 0.000568 -0.000344 0.002878 0.001075 18 H 0.000658 0.003253 -0.001297 0.001631 -0.009791 -0.000165 19 O 0.001637 -0.014234 -0.001731 0.007509 0.007919 -0.014857 20 O -0.005059 -0.006258 0.002436 -0.004989 0.028773 -0.007815 21 O 0.000055 0.000513 -0.000079 0.000054 0.000902 -0.000119 22 O 0.000002 0.000110 -0.000010 0.000003 -0.000332 0.000024 23 H -0.000008 -0.000034 0.000005 -0.000002 0.000355 -0.000018 7 8 9 10 11 12 1 H 0.004142 -0.001872 -0.000281 -0.000015 -0.000059 -0.000088 2 C 0.006533 0.002209 -0.001621 -0.000293 0.001250 -0.000362 3 H -0.005446 0.001492 0.000262 -0.000035 0.000047 0.000038 4 H 0.002033 -0.000594 -0.000325 0.000009 -0.000053 -0.000056 5 C -0.024232 0.015843 0.002315 0.000186 -0.002912 0.003917 6 C -0.006009 -0.008494 -0.011213 -0.002768 0.004839 -0.003166 7 H 0.054265 -0.016589 -0.015650 -0.004719 0.001485 -0.001134 8 H -0.016589 0.003076 0.003357 0.001963 -0.000357 0.000099 9 C -0.015650 0.003357 0.026462 0.004986 -0.012533 0.004577 10 H -0.004719 0.001963 0.004986 0.003050 -0.000774 0.001164 11 C 0.001485 -0.000357 -0.012533 -0.000774 0.019585 -0.005138 12 H -0.001134 0.000099 0.004577 0.001164 -0.005138 0.000693 13 H 0.000045 -0.000348 -0.000117 -0.000087 0.000127 -0.000100 14 H 0.001126 -0.000516 -0.003062 -0.001728 0.000554 -0.003713 15 C 0.003936 -0.002673 -0.000418 0.000072 0.000272 -0.000529 16 H 0.000020 -0.000374 0.000453 0.000132 -0.000105 0.000014 17 H -0.001779 0.000492 0.000439 -0.000051 0.000079 -0.000095 18 H 0.001517 -0.000551 -0.000431 0.000015 0.000078 -0.000059 19 O -0.005608 0.004214 0.006625 0.001006 -0.002638 0.000602 20 O 0.004094 -0.003445 -0.003787 -0.000922 0.001421 -0.002524 21 O 0.000335 0.000022 -0.001004 -0.000857 0.000573 -0.000406 22 O 0.000572 -0.000033 -0.000343 0.000044 -0.000032 -0.000002 23 H -0.000409 0.000044 0.000181 0.000133 -0.000026 0.000021 13 14 15 16 17 18 1 H 0.000064 0.000021 0.002582 0.000138 -0.000191 0.000658 2 C 0.000549 0.000225 0.002582 -0.000685 -0.000779 0.003253 3 H -0.000032 0.000021 -0.004709 -0.000482 0.000568 -0.001297 4 H 0.000008 0.000004 0.004902 0.000161 -0.000344 0.001631 5 C 0.000348 -0.001877 -0.012157 0.003439 0.002878 -0.009791 6 C -0.000302 0.002052 -0.008714 -0.001829 0.001075 -0.000165 7 H 0.000045 0.001126 0.003936 0.000020 -0.001779 0.001517 8 H -0.000348 -0.000516 -0.002673 -0.000374 0.000492 -0.000551 9 C -0.000117 -0.003062 -0.000418 0.000453 0.000439 -0.000431 10 H -0.000087 -0.001728 0.000072 0.000132 -0.000051 0.000015 11 C 0.000127 0.000554 0.000272 -0.000105 0.000079 0.000078 12 H -0.000100 -0.003713 -0.000529 0.000014 -0.000095 -0.000059 13 H -0.000633 0.000198 0.000525 -0.000022 0.000346 -0.000061 14 H 0.000198 0.005932 0.000392 -0.000027 0.000177 0.000029 15 C 0.000525 0.000392 0.012740 -0.002742 -0.001292 0.002902 16 H -0.000022 -0.000027 -0.002742 -0.003286 0.003520 0.000692 17 H 0.000346 0.000177 -0.001292 0.003520 -0.001132 -0.002818 18 H -0.000061 0.000029 0.002902 0.000692 -0.002818 0.002876 19 O -0.001991 -0.001657 0.008525 0.000820 -0.000891 0.002354 20 O 0.001281 0.001426 -0.000425 -0.000059 0.000106 -0.000124 21 O 0.000105 0.000375 0.000231 0.000124 -0.000201 -0.000030 22 O -0.000007 0.000035 0.000090 0.000035 -0.000060 0.000005 23 H 0.000001 -0.000046 -0.000155 -0.000002 0.000034 -0.000009 19 20 21 22 23 1 H 0.001637 -0.005059 0.000055 0.000002 -0.000008 2 C -0.014234 -0.006258 0.000513 0.000110 -0.000034 3 H -0.001731 0.002436 -0.000079 -0.000010 0.000005 4 H 0.007509 -0.004989 0.000054 0.000003 -0.000002 5 C 0.007919 0.028773 0.000902 -0.000332 0.000355 6 C -0.014857 -0.007815 -0.000119 0.000024 -0.000018 7 H -0.005608 0.004094 0.000335 0.000572 -0.000409 8 H 0.004214 -0.003445 0.000022 -0.000033 0.000044 9 C 0.006625 -0.003787 -0.001004 -0.000343 0.000181 10 H 0.001006 -0.000922 -0.000857 0.000044 0.000133 11 C -0.002638 0.001421 0.000573 -0.000032 -0.000026 12 H 0.000602 -0.002524 -0.000406 -0.000002 0.000021 13 H -0.001991 0.001281 0.000105 -0.000007 0.000001 14 H -0.001657 0.001426 0.000375 0.000035 -0.000046 15 C 0.008525 -0.000425 0.000231 0.000090 -0.000155 16 H 0.000820 -0.000059 0.000124 0.000035 -0.000002 17 H -0.000891 0.000106 -0.000201 -0.000060 0.000034 18 H 0.002354 -0.000124 -0.000030 0.000005 -0.000009 19 O 0.467905 -0.171865 -0.000682 -0.000028 0.000018 20 O -0.171865 0.871569 0.000058 -0.000016 -0.000013 21 O -0.000682 0.000058 0.000245 -0.000008 -0.000070 22 O -0.000028 -0.000016 -0.000008 0.000222 -0.000160 23 H 0.000018 -0.000013 -0.000070 -0.000160 0.000170 Mulliken charges and spin densities: 1 2 1 H 0.252726 -0.004153 2 C -1.601414 -0.000169 3 H 0.262593 0.000323 4 H 0.267311 0.000482 5 C 2.187677 0.002093 6 C -0.565225 0.003578 7 H 0.206845 -0.001472 8 H 0.352740 -0.003036 9 C 0.457383 -0.001128 10 H 0.458885 0.000509 11 C -1.071698 0.005683 12 H 0.277877 -0.006248 13 H 0.302525 -0.000102 14 H 0.172338 -0.000059 15 C -1.306580 0.005938 16 H 0.299119 -0.000066 17 H 0.323059 0.000081 18 H 0.167840 0.000674 19 O -0.335658 0.292952 20 O -0.435283 0.703865 21 O -0.538202 0.000136 22 O -0.287617 0.000109 23 H 0.152758 0.000010 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.818784 -0.003516 5 C 2.187677 0.002093 6 C -0.005640 -0.000931 9 C 0.916268 -0.000619 11 C -0.318958 -0.000726 15 C -0.516562 0.006628 19 O -0.335658 0.292952 20 O -0.435283 0.703865 21 O -0.538202 0.000136 22 O -0.134859 0.000118 Electronic spatial extent (au): = 1606.3752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1916 Y= -1.1928 Z= -0.9860 Tot= 2.6829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.0328 YY= -61.4238 ZZ= -61.1195 XY= -5.7223 XZ= 1.8440 YZ= -0.6000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4926 YY= -0.8984 ZZ= -0.5941 XY= -5.7223 XZ= 1.8440 YZ= -0.6000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.4557 YYY= 1.8956 ZZZ= 1.0675 XYY= -6.9481 XXY= -16.2863 XXZ= -6.1048 XZZ= -0.3441 YZZ= 0.9037 YYZ= -0.1425 XYZ= -0.7865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -937.0622 YYYY= -603.5847 ZZZZ= -281.2599 XXXY= 38.6096 XXXZ= 26.7439 YYYX= 13.9082 YYYZ= 2.2875 ZZZX= 1.2425 ZZZY= -1.1132 XXYY= -292.9044 XXZZ= -236.5442 YYZZ= -146.5957 XXYZ= -0.3907 YYXZ= 1.5987 ZZXY= 6.1067 N-N= 6.073979451521D+02 E-N=-2.472739609640D+03 KE= 5.337101172917D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.38925 -0.13889 -0.12984 2 C(13) 0.00268 3.01264 1.07498 1.00491 3 H(1) -0.00039 -1.74897 -0.62407 -0.58339 4 H(1) -0.00024 -1.06954 -0.38164 -0.35676 5 C(13) -0.00901 -10.12435 -3.61262 -3.37712 6 C(13) 0.00244 2.74092 0.97803 0.91427 7 H(1) -0.00035 -1.55089 -0.55339 -0.51732 8 H(1) -0.00022 -0.96343 -0.34378 -0.32137 9 C(13) -0.00040 -0.44456 -0.15863 -0.14829 10 H(1) 0.00027 1.22852 0.43837 0.40979 11 C(13) -0.00050 -0.56461 -0.20147 -0.18833 12 H(1) -0.00004 -0.17778 -0.06344 -0.05930 13 H(1) 0.00015 0.66523 0.23737 0.22190 14 H(1) -0.00008 -0.33652 -0.12008 -0.11225 15 C(13) -0.00102 -1.14265 -0.40773 -0.38115 16 H(1) -0.00049 -2.19071 -0.78170 -0.73074 17 H(1) -0.00012 -0.51414 -0.18346 -0.17150 18 H(1) -0.00007 -0.32137 -0.11467 -0.10720 19 O(17) 0.04073 -24.68744 -8.80909 -8.23484 20 O(17) 0.03914 -23.72566 -8.46590 -7.91403 21 O(17) 0.00034 -0.20806 -0.07424 -0.06940 22 O(17) -0.00007 0.04134 0.01475 0.01379 23 H(1) 0.00000 -0.01269 -0.00453 -0.00423 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007827 0.007773 0.000054 2 Atom -0.006289 0.006593 -0.000304 3 Atom -0.002605 0.004894 -0.002289 4 Atom -0.003792 0.009166 -0.005373 5 Atom -0.000603 0.006573 -0.005969 6 Atom 0.000983 -0.007791 0.006808 7 Atom 0.000646 0.000645 -0.001291 8 Atom 0.003251 -0.005657 0.002406 9 Atom 0.006384 -0.003312 -0.003072 10 Atom 0.003110 -0.001938 -0.001172 11 Atom 0.004890 -0.003445 -0.001445 12 Atom 0.007078 -0.001297 -0.005781 13 Atom 0.007116 -0.004003 -0.003112 14 Atom 0.002954 -0.001245 -0.001709 15 Atom 0.000014 0.003705 -0.003719 16 Atom -0.000050 0.002156 -0.002106 17 Atom 0.001781 -0.001056 -0.000725 18 Atom -0.003540 0.004127 -0.000587 19 Atom 0.863443 -0.026629 -0.836815 20 Atom 1.558762 -0.098217 -1.460546 21 Atom 0.003005 -0.001854 -0.001151 22 Atom 0.001499 -0.000344 -0.001156 23 Atom 0.001072 -0.000423 -0.000650 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000561 -0.001486 0.009103 2 Atom -0.004691 -0.009961 0.012463 3 Atom 0.001897 0.000162 0.002776 4 Atom -0.004586 -0.000145 0.000724 5 Atom 0.008807 0.001634 0.002449 6 Atom 0.003126 0.014871 -0.003400 7 Atom 0.003758 0.002841 0.002269 8 Atom 0.006143 0.009958 0.004146 9 Atom 0.000885 0.001805 0.000041 10 Atom 0.000134 0.001788 0.000003 11 Atom -0.003985 -0.000596 -0.001861 12 Atom -0.007152 0.000640 -0.001083 13 Atom -0.004787 -0.005333 0.001619 14 Atom -0.001863 -0.000693 0.000121 15 Atom 0.005419 -0.002469 -0.003643 16 Atom 0.003012 -0.000893 -0.001294 17 Atom 0.004435 -0.004727 -0.003656 18 Atom 0.002464 -0.001755 -0.005657 19 Atom -1.128099 0.198716 -0.082942 20 Atom -2.066994 0.325691 -0.195155 21 Atom 0.001647 -0.001075 -0.000410 22 Atom 0.001294 0.000155 -0.000172 23 Atom 0.000633 0.000109 0.000029 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0083 -4.416 -1.576 -1.473 0.9260 -0.1612 0.3413 1 H(1) Bbb -0.0056 -2.988 -1.066 -0.997 -0.3728 -0.5327 0.7597 Bcc 0.0139 7.404 2.642 2.470 -0.0593 0.8308 0.5534 Baa -0.0147 -1.970 -0.703 -0.657 0.6770 -0.2552 0.6904 2 C(13) Bbb -0.0052 -0.694 -0.248 -0.231 0.6421 0.6633 -0.3844 Bcc 0.0198 2.664 0.950 0.889 -0.3598 0.7035 0.6129 Baa -0.0036 -1.911 -0.682 -0.637 0.5953 -0.3673 0.7146 3 H(1) Bbb -0.0026 -1.413 -0.504 -0.471 0.7768 0.0360 -0.6287 Bcc 0.0062 3.324 1.186 1.109 0.2052 0.9294 0.3068 Baa -0.0054 -2.903 -1.036 -0.968 -0.3609 -0.1589 0.9190 4 H(1) Bbb -0.0052 -2.783 -0.993 -0.928 0.8821 0.2616 0.3917 Bcc 0.0107 5.687 2.029 1.897 -0.3026 0.9520 0.0457 Baa -0.0065 -0.876 -0.313 -0.292 0.8161 -0.5683 0.1051 5 C(13) Bbb -0.0064 -0.862 -0.308 -0.288 -0.1736 -0.0675 0.9825 Bcc 0.0130 1.738 0.620 0.580 0.5513 0.8200 0.1538 Baa -0.0144 -1.935 -0.690 -0.645 0.6282 -0.5686 -0.5311 6 C(13) Bbb -0.0046 -0.623 -0.222 -0.208 0.4532 0.8222 -0.3443 Bcc 0.0191 2.558 0.913 0.853 0.6325 -0.0244 0.7742 Baa -0.0034 -1.838 -0.656 -0.613 0.7225 -0.3255 -0.6100 7 H(1) Bbb -0.0027 -1.448 -0.517 -0.483 -0.2374 0.7119 -0.6610 Bcc 0.0062 3.287 1.173 1.096 0.6494 0.6223 0.4371 Baa -0.0090 -4.786 -1.708 -1.597 -0.5699 0.7946 0.2093 8 H(1) Bbb -0.0064 -3.400 -1.213 -1.134 -0.4396 -0.5100 0.7394 Bcc 0.0153 8.187 2.921 2.731 0.6943 0.3294 0.6399 Baa -0.0035 -0.472 -0.168 -0.157 -0.1899 0.6808 0.7074 9 C(13) Bbb -0.0033 -0.440 -0.157 -0.147 0.0611 0.7273 -0.6836 Bcc 0.0068 0.912 0.325 0.304 0.9799 0.0866 0.1797 Baa -0.0020 -1.043 -0.372 -0.348 -0.1242 0.9518 0.2803 10 H(1) Bbb -0.0018 -0.964 -0.344 -0.322 -0.3180 -0.3058 0.8974 Bcc 0.0038 2.007 0.716 0.669 0.9399 0.0223 0.3407 Baa -0.0059 -0.791 -0.282 -0.264 0.3369 0.8518 0.4011 11 C(13) Bbb -0.0006 -0.080 -0.028 -0.027 -0.1661 -0.3656 0.9158 Bcc 0.0065 0.871 0.311 0.291 0.9268 -0.3751 0.0183 Baa -0.0063 -3.353 -1.196 -1.118 0.2405 0.5226 0.8180 12 H(1) Bbb -0.0050 -2.649 -0.945 -0.884 0.4412 0.6917 -0.5717 Bcc 0.0112 6.002 2.142 2.002 0.8645 -0.4984 0.0642 Baa -0.0059 -3.167 -1.130 -1.056 0.4574 0.7879 0.4123 13 H(1) Bbb -0.0051 -2.742 -0.979 -0.915 0.1570 -0.5279 0.8347 Bcc 0.0111 5.909 2.108 1.971 0.8753 -0.3171 -0.3652 Baa -0.0020 -1.082 -0.386 -0.361 0.3643 0.7917 0.4904 14 H(1) Bbb -0.0017 -0.918 -0.328 -0.306 -0.0720 -0.5011 0.8624 Bcc 0.0037 2.000 0.714 0.667 0.9285 -0.3495 -0.1256 Baa -0.0052 -0.703 -0.251 -0.234 0.1254 0.3081 0.9430 15 C(13) Bbb -0.0039 -0.518 -0.185 -0.173 0.8269 -0.5577 0.0723 Bcc 0.0091 1.220 0.435 0.407 0.5482 0.7707 -0.3247 Baa -0.0025 -1.320 -0.471 -0.440 0.1086 0.2013 0.9735 16 H(1) Bbb -0.0022 -1.149 -0.410 -0.383 0.8230 -0.5674 0.0255 Bcc 0.0046 2.469 0.881 0.824 0.5575 0.7984 -0.2273 Baa -0.0046 -2.431 -0.867 -0.811 0.0988 0.6562 0.7481 17 H(1) Bbb -0.0042 -2.252 -0.803 -0.751 0.7268 -0.5611 0.3962 Bcc 0.0088 4.682 1.671 1.562 0.6797 0.5046 -0.5324 Baa -0.0044 -2.359 -0.842 -0.787 0.5516 0.3439 0.7599 18 H(1) Bbb -0.0042 -2.255 -0.805 -0.752 0.7986 -0.4808 -0.3621 Bcc 0.0086 4.614 1.647 1.539 0.2408 0.8066 -0.5398 Baa -0.8771 63.468 22.647 21.171 -0.3211 -0.3397 0.8841 19 O(17) Bbb -0.7719 55.855 19.930 18.631 0.4658 0.7562 0.4597 Bcc 1.6490 -119.322 -42.577 -39.802 0.8246 -0.5593 0.0846 Baa -1.5156 109.666 39.132 36.581 -0.4608 -0.5794 0.6723 20 O(17) Bbb -1.4738 106.646 38.054 35.573 0.3260 0.5941 0.7354 Bcc 2.9894 -216.312 -77.186 -72.154 0.8255 -0.5580 0.0849 Baa -0.0024 0.171 0.061 0.057 -0.2781 0.9574 0.0771 21 O(17) Bbb -0.0014 0.102 0.036 0.034 0.2394 -0.0086 0.9709 Bcc 0.0038 -0.273 -0.098 -0.091 0.9302 0.2885 -0.2268 Baa -0.0013 0.095 0.034 0.032 -0.2810 0.5153 0.8096 22 O(17) Bbb -0.0008 0.061 0.022 0.020 -0.3608 0.7250 -0.5867 Bcc 0.0022 -0.157 -0.056 -0.052 0.8893 0.4570 0.0178 Baa -0.0007 -0.355 -0.127 -0.118 -0.2748 0.6292 0.7271 23 H(1) Bbb -0.0006 -0.344 -0.123 -0.115 -0.2139 0.6973 -0.6842 Bcc 0.0013 0.700 0.250 0.233 0.9374 0.3435 0.0570 --------------------------------------------------------------------------------- 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 -0.001873236 -0.001203657 0.002930416 2 6 -0.001132471 0.000330520 0.000636236 3 1 0.001085244 0.003428338 0.001317830 4 1 -0.003123118 0.001182339 -0.001977848 5 6 0.002893075 0.004744722 0.001229445 6 6 0.000135959 0.000160280 0.000945920 7 1 0.001388509 0.002545939 0.001853074 8 1 -0.001366789 -0.001759151 0.002724444 9 6 -0.002527884 -0.002490845 0.003796817 10 1 0.002158369 -0.000720483 0.002791062 11 6 0.000091545 -0.001095467 -0.001234083 12 1 -0.001965467 -0.002745062 0.001813809 13 1 -0.001288043 -0.000330155 -0.003087500 14 1 0.003254935 -0.002379393 -0.000889848 15 6 0.000242651 0.000321807 -0.001229812 16 1 0.001978648 0.003081860 0.000169978 17 1 0.001874847 -0.001341168 -0.002367558 18 1 -0.002595669 0.001357135 -0.002604407 19 8 0.004717578 0.004810717 -0.016389801 20 8 -0.010398467 -0.012639578 0.013992399 21 8 -0.000410387 -0.009319740 -0.012750898 22 8 -0.004908201 0.015793298 0.008900001 23 1 0.011768374 -0.001732257 -0.000569674 ------------------------------------------------------------------- Cartesian Forces: Max 0.016389801 RMS 0.005038458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021477063 RMS 0.003782410 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 --- 0.00251 0.00258 0.00295 0.00358 0.00387 Eigenvalues --- 0.00408 0.00487 0.01154 0.02746 0.03764 Eigenvalues --- 0.03780 0.04609 0.04625 0.05500 0.05513 Eigenvalues --- 0.05561 0.05707 0.05742 0.05755 0.06018 Eigenvalues --- 0.06939 0.07887 0.09644 0.13101 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.17018 0.17477 0.20040 0.22081 0.25000 Eigenvalues --- 0.25000 0.28612 0.28663 0.29345 0.29550 Eigenvalues --- 0.29695 0.31794 0.33666 0.34019 0.34165 Eigenvalues --- 0.34181 0.34193 0.34209 0.34254 0.34269 Eigenvalues --- 0.34308 0.34379 0.34466 0.34637 0.36834 Eigenvalues --- 0.39500 0.52566 0.62097 RFO step: Lambda=-4.34560003D-03 EMin= 2.50631617D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04827531 RMS(Int)= 0.00048207 Iteration 2 RMS(Cart)= 0.00064956 RMS(Int)= 0.00002454 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00002454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06696 -0.00361 0.00000 -0.01038 -0.01038 2.05658 R2 2.07006 -0.00378 0.00000 -0.01092 -0.01092 2.05914 R3 2.06979 -0.00384 0.00000 -0.01108 -0.01108 2.05871 R4 2.89289 -0.00690 0.00000 -0.02316 -0.02316 2.86973 R5 2.90821 -0.00844 0.00000 -0.02907 -0.02907 2.87913 R6 2.88576 -0.00702 0.00000 -0.02329 -0.02329 2.86247 R7 2.84523 -0.00986 0.00000 -0.03058 -0.03058 2.81465 R8 2.07053 -0.00342 0.00000 -0.00988 -0.00988 2.06066 R9 2.07298 -0.00350 0.00000 -0.01015 -0.01015 2.06283 R10 2.90712 -0.00792 0.00000 -0.02723 -0.02723 2.87988 R11 2.07897 -0.00358 0.00000 -0.01051 -0.01051 2.06846 R12 2.88870 -0.00720 0.00000 -0.02402 -0.02402 2.86468 R13 2.72238 -0.00904 0.00000 -0.02264 -0.02264 2.69975 R14 2.06878 -0.00377 0.00000 -0.01086 -0.01086 2.05791 R15 2.06551 -0.00322 0.00000 -0.00922 -0.00922 2.05630 R16 2.06903 -0.00411 0.00000 -0.01184 -0.01184 2.05719 R17 2.06813 -0.00358 0.00000 -0.01031 -0.01031 2.05782 R18 2.06268 -0.00318 0.00000 -0.00906 -0.00906 2.05362 R19 2.07025 -0.00388 0.00000 -0.01121 -0.01121 2.05904 R20 2.49318 -0.02148 0.00000 -0.03435 -0.03435 2.45884 R21 2.76097 -0.01769 0.00000 -0.04748 -0.04748 2.71349 R22 1.84061 -0.01190 0.00000 -0.02245 -0.02245 1.81816 A1 1.89754 0.00061 0.00000 0.00298 0.00297 1.90051 A2 1.89631 0.00069 0.00000 0.00459 0.00459 1.90090 A3 1.93785 -0.00074 0.00000 -0.00466 -0.00467 1.93319 A4 1.89050 0.00061 0.00000 0.00411 0.00411 1.89461 A5 1.91424 -0.00063 0.00000 -0.00401 -0.00402 1.91022 A6 1.92649 -0.00050 0.00000 -0.00265 -0.00265 1.92383 A7 1.92313 0.00003 0.00000 -0.00044 -0.00044 1.92270 A8 1.94514 0.00064 0.00000 0.00469 0.00466 1.94980 A9 1.86880 0.00019 0.00000 0.00625 0.00624 1.87503 A10 2.01663 -0.00092 0.00000 -0.00911 -0.00911 2.00752 A11 1.90845 -0.00002 0.00000 -0.00184 -0.00185 1.90660 A12 1.79169 0.00015 0.00000 0.00164 0.00160 1.79329 A13 1.86698 0.00131 0.00000 0.00507 0.00509 1.87207 A14 1.87340 0.00110 0.00000 0.00128 0.00124 1.87463 A15 2.11023 -0.00473 0.00000 -0.02315 -0.02317 2.08705 A16 1.85653 -0.00047 0.00000 0.00639 0.00633 1.86286 A17 1.87096 0.00155 0.00000 0.00781 0.00780 1.87876 A18 1.87173 0.00159 0.00000 0.00584 0.00575 1.87748 A19 1.85642 0.00070 0.00000 0.00558 0.00563 1.86205 A20 2.03644 -0.00265 0.00000 -0.01720 -0.01723 2.01921 A21 1.97388 0.00032 0.00000 -0.00303 -0.00313 1.97075 A22 1.89951 0.00094 0.00000 0.00869 0.00871 1.90822 A23 1.87223 -0.00011 0.00000 0.00835 0.00834 1.88057 A24 1.81932 0.00097 0.00000 -0.00008 -0.00021 1.81911 A25 1.91280 -0.00051 0.00000 -0.00326 -0.00327 1.90952 A26 1.95493 -0.00124 0.00000 -0.00863 -0.00865 1.94627 A27 1.91956 -0.00017 0.00000 0.00021 0.00021 1.91977 A28 1.88104 0.00061 0.00000 0.00138 0.00134 1.88238 A29 1.89692 0.00061 0.00000 0.00584 0.00584 1.90276 A30 1.89736 0.00077 0.00000 0.00496 0.00495 1.90232 A31 1.91254 -0.00080 0.00000 -0.00518 -0.00520 1.90734 A32 1.95353 -0.00103 0.00000 -0.00667 -0.00669 1.94684 A33 1.92144 -0.00035 0.00000 -0.00144 -0.00144 1.92000 A34 1.87579 0.00078 0.00000 0.00336 0.00333 1.87912 A35 1.89734 0.00069 0.00000 0.00500 0.00500 1.90234 A36 1.90189 0.00080 0.00000 0.00542 0.00541 1.90730 A37 1.98249 -0.00384 0.00000 -0.01509 -0.01509 1.96740 A38 1.88391 -0.00235 0.00000 -0.00923 -0.00923 1.87468 A39 1.74256 -0.00067 0.00000 -0.00406 -0.00406 1.73850 D1 0.93709 0.00020 0.00000 0.00163 0.00164 0.93872 D2 -3.08332 -0.00049 0.00000 -0.00720 -0.00720 -3.09052 D3 -1.13682 0.00010 0.00000 0.00041 0.00042 -1.13641 D4 -1.16041 0.00031 0.00000 0.00350 0.00350 -1.15692 D5 1.10236 -0.00037 0.00000 -0.00533 -0.00534 1.09702 D6 3.04886 0.00021 0.00000 0.00228 0.00228 3.05114 D7 3.04113 0.00026 0.00000 0.00258 0.00258 3.04371 D8 -0.97928 -0.00043 0.00000 -0.00625 -0.00626 -0.98554 D9 0.96721 0.00015 0.00000 0.00135 0.00136 0.96857 D10 0.92571 0.00019 0.00000 -0.00711 -0.00711 0.91860 D11 -1.06096 -0.00041 0.00000 -0.01746 -0.01744 -1.07839 D12 3.07050 -0.00003 0.00000 -0.00905 -0.00905 3.06144 D13 -1.29802 0.00003 0.00000 -0.00566 -0.00566 -1.30368 D14 2.99850 -0.00057 0.00000 -0.01600 -0.01599 2.98251 D15 0.84676 -0.00019 0.00000 -0.00759 -0.00760 0.83916 D16 2.97522 0.00042 0.00000 -0.00088 -0.00089 2.97433 D17 0.98855 -0.00018 0.00000 -0.01122 -0.01121 0.97734 D18 -1.16318 0.00021 0.00000 -0.00281 -0.00283 -1.16601 D19 -1.20409 0.00010 0.00000 -0.00115 -0.00114 -1.20523 D20 2.99991 0.00030 0.00000 0.00228 0.00228 3.00219 D21 0.88181 0.00022 0.00000 0.00089 0.00090 0.88270 D22 1.00858 -0.00006 0.00000 -0.00532 -0.00532 1.00326 D23 -1.07061 0.00015 0.00000 -0.00189 -0.00190 -1.07251 D24 3.09447 0.00006 0.00000 -0.00328 -0.00329 3.09119 D25 3.08416 -0.00047 0.00000 -0.01122 -0.01122 3.07295 D26 1.00498 -0.00026 0.00000 -0.00779 -0.00780 0.99718 D27 -1.11312 -0.00034 0.00000 -0.00918 -0.00919 -1.12231 D28 1.05810 -0.00001 0.00000 0.03050 0.03049 1.08860 D29 -1.02529 -0.00014 0.00000 0.02844 0.02844 -0.99685 D30 3.10804 0.00086 0.00000 0.03910 0.03911 -3.13604 D31 3.09067 -0.00037 0.00000 -0.02270 -0.02270 3.06798 D32 0.96821 -0.00039 0.00000 -0.02702 -0.02699 0.94122 D33 -1.14191 0.00012 0.00000 -0.01065 -0.01067 -1.15258 D34 -1.04962 -0.00071 0.00000 -0.02600 -0.02602 -1.07564 D35 3.11109 -0.00073 0.00000 -0.03031 -0.03031 3.08079 D36 1.00098 -0.00023 0.00000 -0.01395 -0.01400 0.98698 D37 0.93815 0.00024 0.00000 -0.01215 -0.01213 0.92602 D38 -1.18432 0.00022 0.00000 -0.01646 -0.01642 -1.20073 D39 2.98876 0.00073 0.00000 -0.00010 -0.00011 2.98865 D40 0.95549 -0.00013 0.00000 -0.00242 -0.00243 0.95306 D41 -1.13133 0.00023 0.00000 0.00354 0.00351 -1.12782 D42 3.03987 0.00019 0.00000 0.00287 0.00284 3.04272 D43 -1.14418 0.00004 0.00000 -0.00469 -0.00467 -1.14885 D44 3.05218 0.00040 0.00000 0.00126 0.00127 3.05345 D45 0.94020 0.00037 0.00000 0.00059 0.00061 0.94080 D46 -3.13764 -0.00071 0.00000 -0.01794 -0.01792 3.12763 D47 1.05873 -0.00035 0.00000 -0.01198 -0.01198 1.04675 D48 -1.05326 -0.00038 0.00000 -0.01265 -0.01264 -1.06590 D49 -1.05951 -0.00095 0.00000 -0.00002 -0.00004 -1.05955 D50 0.98181 0.00002 0.00000 0.01043 0.01042 0.99223 D51 2.99454 0.00148 0.00000 0.02379 0.02382 3.01836 D52 -2.09882 0.00070 0.00000 0.07619 0.07619 -2.02263 Item Value Threshold Converged? Maximum Force 0.021477 0.000450 NO RMS Force 0.003782 0.000300 NO Maximum Displacement 0.174654 0.001800 NO RMS Displacement 0.048231 0.001200 NO Predicted change in Energy=-2.231979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.419896 -0.932779 -1.506013 2 6 0 2.005133 -1.433695 -0.633408 3 1 0 1.532132 -2.362413 -0.951361 4 1 0 2.815420 -1.674904 0.053680 5 6 0 0.977497 -0.552847 0.055213 6 6 0 -0.081756 -0.102777 -0.943132 7 1 0 -0.465643 -0.998051 -1.433238 8 1 0 0.423062 0.484671 -1.712327 9 6 0 -1.277974 0.706706 -0.457051 10 1 0 -1.855527 0.978855 -1.346141 11 6 0 -0.947667 1.959644 0.329760 12 1 0 -0.277054 2.587744 -0.254785 13 1 0 -0.449515 1.722188 1.267587 14 1 0 -1.858658 2.516008 0.543410 15 6 0 0.437749 -1.200237 1.313798 16 1 0 -0.173123 -2.059896 1.042428 17 1 0 -0.189360 -0.514885 1.877714 18 1 0 1.261492 -1.535105 1.943503 19 8 0 1.694787 0.641633 0.581678 20 8 0 2.238946 1.356457 -0.359563 21 8 0 -2.137019 -0.036010 0.409805 22 8 0 -2.627745 -1.162363 -0.333419 23 1 0 -3.565625 -0.948274 -0.348887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088294 0.000000 3 H 1.771896 1.089652 0.000000 4 H 1.771957 1.089420 1.769069 0.000000 5 C 2.159234 1.518595 2.143675 2.153364 0.000000 6 C 2.695181 2.494469 2.776807 3.443667 1.523572 7 H 2.887194 2.633296 2.466737 3.665300 2.120459 8 H 2.457453 2.710561 3.148807 3.675040 2.123214 9 C 4.178813 3.923164 4.190529 4.763275 2.633636 10 H 4.686059 4.607937 4.774532 5.551547 3.512254 11 C 4.803816 4.600160 5.144983 5.238986 3.177143 12 H 4.607949 4.639364 5.316241 5.275292 3.396072 13 H 4.793248 4.427040 5.053179 4.865553 2.946523 14 H 5.865176 5.649242 6.126237 6.296871 4.207134 15 C 3.457134 2.510539 2.771150 2.732494 1.514754 16 H 3.806402 2.818751 2.640948 3.171314 2.137690 17 H 4.293304 3.459155 3.792171 3.701546 2.164372 18 H 3.688340 2.683982 3.022900 2.450645 2.147353 19 O 2.713487 2.424817 3.376530 2.626965 1.489447 20 O 2.566650 2.813291 3.831423 3.113237 2.325669 21 O 5.023946 4.494357 4.552757 5.228714 3.176959 22 O 5.187135 4.650503 4.373391 5.480929 3.676998 23 H 6.096363 5.599101 5.324462 6.434888 4.578167 6 7 8 9 10 6 C 0.000000 7 H 1.090453 0.000000 8 H 1.091603 1.751042 0.000000 9 C 1.523967 2.125799 2.125687 0.000000 10 H 2.116272 2.418165 2.360144 1.094583 0.000000 11 C 2.573643 3.476847 2.867850 1.515925 2.143548 12 H 2.784037 3.779185 2.652830 2.140340 2.504228 13 H 2.890160 3.833329 3.342563 2.166085 3.059573 14 H 3.496459 4.265705 3.797490 2.147484 2.435826 15 C 2.562818 2.898828 3.463605 3.117057 4.133138 16 H 2.789465 2.709614 3.797227 3.335149 4.215419 17 H 2.852820 3.357408 3.776581 2.851051 3.924361 18 H 3.491209 3.830640 4.259994 4.151779 5.182428 19 O 2.456684 3.378743 2.627619 3.149683 4.054002 20 O 2.802780 3.743165 2.426400 3.577766 4.228549 21 O 2.461505 2.667552 3.365795 1.428645 2.047569 22 O 2.824276 2.431314 3.731157 2.308806 2.491333 23 H 3.633915 3.284538 4.452182 2.825598 2.762749 11 12 13 14 15 11 C 0.000000 12 H 1.089001 0.000000 13 H 1.088145 1.759700 0.000000 14 H 1.088620 1.773058 1.772080 0.000000 15 C 3.587834 4.161754 3.054496 4.435928 0.000000 16 H 4.155059 4.826398 3.798849 4.901933 1.088953 17 H 3.015706 3.765839 2.333330 3.708535 1.086727 18 H 4.438223 4.919093 3.740905 5.301615 1.089596 19 O 2.963643 2.893989 2.497219 4.017676 2.347048 20 O 3.315645 2.803088 3.163732 4.353192 3.546990 21 O 2.324565 3.284088 2.583548 2.570629 2.966826 22 O 3.606854 4.426650 3.953295 3.858852 3.480231 23 H 3.971178 4.829801 4.410725 3.963733 4.342235 16 17 18 19 20 16 H 0.000000 17 H 1.756424 0.000000 18 H 1.773546 1.774867 0.000000 19 O 3.316571 2.562666 2.603940 0.000000 20 O 4.410797 3.795260 3.823697 1.301160 0.000000 21 O 2.890192 2.485448 4.018631 3.895059 4.656175 22 O 2.953589 3.354707 4.522110 4.772430 5.479948 23 H 3.831518 4.067522 5.375917 5.573661 6.245394 21 22 23 21 O 0.000000 22 O 1.435919 0.000000 23 H 1.857082 0.962129 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 2.419084 -0.976274 -1.480452 2 6 0 1.991655 -1.465999 -0.607608 3 1 0 1.506786 -2.389372 -0.923243 4 1 0 2.794104 -1.715322 0.085753 5 6 0 0.973135 -0.566066 0.069790 6 6 0 -0.073262 -0.105975 -0.937505 7 1 0 -0.467493 -0.998211 -1.424931 8 1 0 0.444879 0.469519 -1.706877 9 6 0 -1.260186 0.723958 -0.463271 10 1 0 -1.828255 0.999608 -1.357378 11 6 0 -0.915983 1.976296 0.318522 12 1 0 -0.232575 2.591021 -0.265422 13 1 0 -0.427082 1.736792 1.260686 14 1 0 -1.819850 2.547352 0.523491 15 6 0 0.416229 -1.198195 1.328657 16 1 0 -0.205744 -2.050203 1.058376 17 1 0 -0.203979 -0.500398 1.884892 18 1 0 1.231083 -1.541692 1.965243 19 8 0 1.704967 0.620587 0.593935 20 8 0 2.265378 1.321879 -0.347950 21 8 0 -2.135410 -0.000963 0.402466 22 8 0 -2.638387 -1.124099 -0.337429 23 1 0 -3.572861 -0.896177 -0.359819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9291418 0.9821079 0.8004509 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 615.9229070122 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 = 615.9061432452 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.62D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.004361 0.001002 0.004679 Ang= 0.74 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) = -537.184925535 A.U. after 17 cycles NFock= 17 Conv=0.61D-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 0.000029712 -0.000104328 -0.000100301 2 6 0.000467556 -0.000468116 0.000273747 3 1 0.000158545 0.000085195 0.000010040 4 1 0.000195179 -0.000214381 -0.000166981 5 6 0.001083206 0.002401455 0.002413431 6 6 -0.000540883 -0.000354177 -0.001687113 7 1 0.000439734 0.000218275 -0.000054378 8 1 -0.000306439 -0.000377705 -0.000063569 9 6 -0.000709048 0.000303872 0.003277513 10 1 -0.000448994 0.000391471 -0.000023906 11 6 -0.000282392 0.001579868 -0.000887638 12 1 -0.000062250 0.000276039 0.000506789 13 1 -0.000512620 0.000647177 -0.000305289 14 1 0.000140697 0.000196346 0.000165795 15 6 -0.000263870 -0.001387685 0.000655699 16 1 -0.000037098 0.000002942 0.000479186 17 1 0.000517977 -0.000857861 0.000222160 18 1 -0.000064663 -0.000172888 0.000098556 19 8 0.002587280 0.000246514 -0.006441738 20 8 -0.000476046 -0.000956428 0.004287751 21 8 -0.000225511 -0.003816065 -0.006082032 22 8 -0.001688543 0.004338681 0.004662466 23 1 -0.000001531 -0.001978201 -0.001240185 ------------------------------------------------------------------- Cartesian Forces: Max 0.006441738 RMS 0.001725540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006802231 RMS 0.001486934 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= -1.88D-03 DEPred=-2.23D-03 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9623D-01 Trust test= 8.44D-01 RLast= 1.65D-01 DXMaxT set to 4.96D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00259 0.00300 0.00358 0.00387 Eigenvalues --- 0.00407 0.00490 0.01157 0.02866 0.03793 Eigenvalues --- 0.03950 0.04647 0.04799 0.05561 0.05564 Eigenvalues --- 0.05601 0.05745 0.05765 0.05801 0.06111 Eigenvalues --- 0.06948 0.07785 0.09406 0.12954 0.15745 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16233 Eigenvalues --- 0.16994 0.17227 0.19987 0.22207 0.24135 Eigenvalues --- 0.25037 0.28617 0.28688 0.29431 0.29633 Eigenvalues --- 0.30477 0.32756 0.33691 0.34038 0.34162 Eigenvalues --- 0.34186 0.34200 0.34232 0.34261 0.34297 Eigenvalues --- 0.34361 0.34410 0.34585 0.35326 0.38145 Eigenvalues --- 0.41303 0.52201 0.58887 RFO step: Lambda=-1.06625064D-03 EMin= 2.50124669D-03 Quartic linear search produced a step of -0.12916. Iteration 1 RMS(Cart)= 0.04861190 RMS(Int)= 0.00076562 Iteration 2 RMS(Cart)= 0.00104408 RMS(Int)= 0.00003832 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00003832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05658 0.00004 0.00134 -0.00381 -0.00247 2.05411 R2 2.05914 -0.00014 0.00141 -0.00449 -0.00308 2.05606 R3 2.05871 0.00009 0.00143 -0.00397 -0.00254 2.05617 R4 2.86973 0.00098 0.00299 -0.00588 -0.00289 2.86684 R5 2.87913 0.00447 0.00375 0.00253 0.00628 2.88542 R6 2.86247 0.00219 0.00301 -0.00243 0.00058 2.86305 R7 2.81465 -0.00031 0.00395 -0.01242 -0.00847 2.80618 R8 2.06066 -0.00031 0.00128 -0.00452 -0.00324 2.05741 R9 2.06283 -0.00030 0.00131 -0.00460 -0.00329 2.05954 R10 2.87988 0.00403 0.00352 0.00188 0.00539 2.88527 R11 2.06846 0.00035 0.00136 -0.00306 -0.00170 2.06676 R12 2.86468 0.00181 0.00310 -0.00378 -0.00068 2.86400 R13 2.69975 0.00029 0.00292 -0.00790 -0.00497 2.69477 R14 2.05791 -0.00015 0.00140 -0.00449 -0.00309 2.05483 R15 2.05630 -0.00064 0.00119 -0.00508 -0.00389 2.05240 R16 2.05719 0.00002 0.00153 -0.00443 -0.00290 2.05429 R17 2.05782 -0.00010 0.00133 -0.00414 -0.00281 2.05501 R18 2.05362 -0.00073 0.00117 -0.00524 -0.00407 2.04955 R19 2.05904 0.00006 0.00145 -0.00408 -0.00263 2.05640 R20 2.45884 -0.00383 0.00444 -0.01826 -0.01382 2.44501 R21 2.71349 -0.00305 0.00613 -0.02509 -0.01896 2.69454 R22 1.81816 -0.00042 0.00290 -0.00914 -0.00624 1.81192 A1 1.90051 -0.00013 -0.00038 -0.00015 -0.00054 1.89997 A2 1.90090 -0.00021 -0.00059 0.00114 0.00055 1.90145 A3 1.93319 0.00007 0.00060 -0.00145 -0.00085 1.93234 A4 1.89461 -0.00023 -0.00053 0.00041 -0.00012 1.89449 A5 1.91022 0.00004 0.00052 -0.00159 -0.00107 1.90915 A6 1.92383 0.00044 0.00034 0.00167 0.00202 1.92585 A7 1.92270 -0.00059 0.00006 -0.00817 -0.00809 1.91460 A8 1.94980 -0.00083 -0.00060 -0.00985 -0.01044 1.93936 A9 1.87503 -0.00064 -0.00081 -0.00643 -0.00717 1.86786 A10 2.00752 0.00095 0.00118 0.00430 0.00532 2.01284 A11 1.90660 0.00092 0.00024 0.01362 0.01378 1.92038 A12 1.79329 0.00020 -0.00021 0.00777 0.00744 1.80074 A13 1.87207 -0.00223 -0.00066 -0.00758 -0.00824 1.86383 A14 1.87463 -0.00189 -0.00016 -0.00373 -0.00396 1.87067 A15 2.08705 0.00680 0.00299 0.02062 0.02359 2.11065 A16 1.86286 0.00075 -0.00082 -0.00533 -0.00620 1.85666 A17 1.87876 -0.00189 -0.00101 -0.00412 -0.00510 1.87366 A18 1.87748 -0.00197 -0.00074 -0.00237 -0.00316 1.87433 A19 1.86205 -0.00055 -0.00073 -0.00730 -0.00798 1.85407 A20 2.01921 0.00167 0.00223 0.00667 0.00876 2.02797 A21 1.97075 0.00024 0.00040 0.00912 0.00937 1.98012 A22 1.90822 -0.00109 -0.00112 -0.01105 -0.01213 1.89609 A23 1.88057 -0.00039 -0.00108 -0.00814 -0.00915 1.87141 A24 1.81911 -0.00004 0.00003 0.00924 0.00911 1.82822 A25 1.90952 0.00069 0.00042 0.00302 0.00345 1.91297 A26 1.94627 0.00058 0.00112 -0.00020 0.00092 1.94720 A27 1.91977 0.00012 -0.00003 0.00017 0.00014 1.91992 A28 1.88238 -0.00050 -0.00017 -0.00113 -0.00130 1.88108 A29 1.90276 -0.00041 -0.00075 0.00003 -0.00073 1.90204 A30 1.90232 -0.00051 -0.00064 -0.00193 -0.00257 1.89975 A31 1.90734 0.00052 0.00067 0.00104 0.00171 1.90905 A32 1.94684 0.00088 0.00086 0.00263 0.00350 1.95033 A33 1.92000 -0.00008 0.00019 -0.00167 -0.00148 1.91852 A34 1.87912 -0.00053 -0.00043 -0.00027 -0.00070 1.87842 A35 1.90234 -0.00034 -0.00065 -0.00081 -0.00145 1.90089 A36 1.90730 -0.00048 -0.00070 -0.00095 -0.00165 1.90565 A37 1.96740 0.00533 0.00195 0.01274 0.01468 1.98209 A38 1.87468 0.00605 0.00119 0.01746 0.01865 1.89333 A39 1.73850 0.00417 0.00052 0.02099 0.02151 1.76001 D1 0.93872 0.00002 -0.00021 0.00155 0.00132 0.94004 D2 -3.09052 0.00015 0.00093 -0.00719 -0.00624 -3.09676 D3 -1.13641 -0.00038 -0.00005 -0.00645 -0.00651 -1.14292 D4 -1.15692 0.00012 -0.00045 0.00368 0.00321 -1.15371 D5 1.09702 0.00024 0.00069 -0.00506 -0.00435 1.09267 D6 3.05114 -0.00029 -0.00029 -0.00433 -0.00462 3.04652 D7 3.04371 0.00010 -0.00033 0.00314 0.00279 3.04649 D8 -0.98554 0.00023 0.00081 -0.00560 -0.00477 -0.99031 D9 0.96857 -0.00030 -0.00018 -0.00487 -0.00504 0.96353 D10 0.91860 -0.00073 0.00092 -0.03909 -0.03814 0.88045 D11 -1.07839 0.00040 0.00225 -0.02745 -0.02520 -1.10359 D12 3.06144 -0.00027 0.00117 -0.03617 -0.03502 3.02643 D13 -1.30368 0.00015 0.00073 -0.02198 -0.02120 -1.32488 D14 2.98251 0.00129 0.00206 -0.01034 -0.00825 2.97426 D15 0.83916 0.00061 0.00098 -0.01907 -0.01807 0.82109 D16 2.97433 -0.00130 0.00011 -0.04356 -0.04345 2.93088 D17 0.97734 -0.00016 0.00145 -0.03192 -0.03051 0.94683 D18 -1.16601 -0.00084 0.00037 -0.04064 -0.04033 -1.20633 D19 -1.20523 -0.00004 0.00015 -0.01227 -0.01213 -1.21735 D20 3.00219 -0.00026 -0.00029 -0.01424 -0.01453 2.98766 D21 0.88270 -0.00019 -0.00012 -0.01364 -0.01376 0.86895 D22 1.00326 -0.00079 0.00069 -0.02863 -0.02796 0.97530 D23 -1.07251 -0.00101 0.00025 -0.03059 -0.03036 -1.10287 D24 3.09119 -0.00094 0.00042 -0.03000 -0.02959 3.06160 D25 3.07295 0.00095 0.00145 -0.00476 -0.00330 3.06965 D26 0.99718 0.00073 0.00101 -0.00673 -0.00570 0.99147 D27 -1.12231 0.00080 0.00119 -0.00613 -0.00493 -1.12724 D28 1.08860 -0.00015 -0.00394 -0.04676 -0.05070 1.03789 D29 -0.99685 0.00041 -0.00367 -0.04086 -0.04448 -1.04134 D30 -3.13604 -0.00127 -0.00505 -0.05692 -0.06202 3.08513 D31 3.06798 0.00012 0.00293 -0.01478 -0.01184 3.05614 D32 0.94122 0.00085 0.00349 0.00058 0.00410 0.94532 D33 -1.15258 -0.00057 0.00138 -0.02426 -0.02290 -1.17548 D34 -1.07564 0.00044 0.00336 -0.01348 -0.01011 -1.08576 D35 3.08079 0.00117 0.00391 0.00188 0.00583 3.08661 D36 0.98698 -0.00025 0.00181 -0.02296 -0.02118 0.96581 D37 0.92602 -0.00061 0.00157 -0.02288 -0.02132 0.90470 D38 -1.20073 0.00012 0.00212 -0.00752 -0.00538 -1.20611 D39 2.98865 -0.00130 0.00001 -0.03236 -0.03238 2.95627 D40 0.95306 -0.00058 0.00031 -0.02640 -0.02612 0.92694 D41 -1.12782 -0.00076 -0.00045 -0.02684 -0.02731 -1.15514 D42 3.04272 -0.00059 -0.00037 -0.02439 -0.02478 3.01794 D43 -1.14885 -0.00018 0.00060 -0.01303 -0.01243 -1.16128 D44 3.05345 -0.00036 -0.00016 -0.01346 -0.01363 3.03982 D45 0.94080 -0.00019 -0.00008 -0.01101 -0.01109 0.92971 D46 3.12763 0.00077 0.00231 -0.00344 -0.00110 3.12652 D47 1.04675 0.00058 0.00155 -0.00388 -0.00230 1.04445 D48 -1.06590 0.00076 0.00163 -0.00143 0.00024 -1.06566 D49 -1.05955 0.00087 0.00001 0.00613 0.00618 -1.05336 D50 0.99223 0.00008 -0.00135 -0.00280 -0.00415 0.98808 D51 3.01836 -0.00135 -0.00308 -0.01451 -0.01763 3.00073 D52 -2.02263 0.00010 -0.00984 0.06342 0.05358 -1.96905 Item Value Threshold Converged? Maximum Force 0.006802 0.000450 NO RMS Force 0.001487 0.000300 NO Maximum Displacement 0.204892 0.001800 NO RMS Displacement 0.048311 0.001200 NO Predicted change in Energy=-5.924647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.390058 -0.959181 -1.527674 2 6 0 1.990463 -1.446328 -0.641925 3 1 0 1.493338 -2.366825 -0.940831 4 1 0 2.813082 -1.697879 0.024360 5 6 0 0.996605 -0.543805 0.064603 6 6 0 -0.078142 -0.090756 -0.920831 7 1 0 -0.450606 -0.987093 -1.413982 8 1 0 0.418954 0.499430 -1.690492 9 6 0 -1.291441 0.706010 -0.447277 10 1 0 -1.849877 0.976664 -1.347852 11 6 0 -0.997718 1.968423 0.338200 12 1 0 -0.312781 2.597596 -0.225158 13 1 0 -0.532734 1.744861 1.293914 14 1 0 -1.918340 2.518595 0.515722 15 6 0 0.480855 -1.188654 1.334868 16 1 0 -0.158432 -2.030184 1.078512 17 1 0 -0.108748 -0.496489 1.926117 18 1 0 1.315415 -1.549068 1.933028 19 8 0 1.755298 0.630506 0.565108 20 8 0 2.347371 1.300639 -0.369988 21 8 0 -2.172490 -0.043659 0.386547 22 8 0 -2.651406 -1.164142 -0.353934 23 1 0 -3.579275 -0.938990 -0.441788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086987 0.000000 3 H 1.769167 1.088022 0.000000 4 H 1.770151 1.088078 1.766580 0.000000 5 C 2.156292 1.517064 2.140337 2.152462 0.000000 6 C 2.685970 2.488874 2.765943 3.440263 1.526898 7 H 2.843075 2.601113 2.430319 3.636716 2.115925 8 H 2.457501 2.712031 3.151462 3.674335 2.121882 9 C 4.182530 3.929547 4.176230 4.779982 2.656918 10 H 4.664428 4.595371 4.745700 5.547912 3.522686 11 C 4.850709 4.642241 5.160974 5.297401 3.219234 12 H 4.653230 4.672467 5.331015 5.318306 3.415677 13 H 4.880156 4.505295 5.099511 4.965754 3.014643 14 H 5.901923 5.686784 6.134201 6.356606 4.251906 15 C 3.448459 2.500605 2.755361 2.723238 1.515059 16 H 3.799218 2.813990 2.630479 3.170419 2.138094 17 H 4.287982 3.450177 3.779448 3.687425 2.165474 18 H 3.671415 2.663949 2.993234 2.430671 2.145508 19 O 2.703658 2.413601 3.364590 2.613941 1.484966 20 O 2.539458 2.783373 3.808612 3.059985 2.327104 21 O 5.031825 4.511697 4.538427 5.265315 3.224431 22 O 5.180351 4.659347 4.355433 5.503508 3.723973 23 H 6.067330 5.596376 5.293312 6.454102 4.620745 6 7 8 9 10 6 C 0.000000 7 H 1.088737 0.000000 8 H 1.089863 1.744232 0.000000 9 C 1.526821 2.123233 2.124549 0.000000 10 H 2.112055 2.412193 2.343661 1.093681 0.000000 11 C 2.582827 3.479159 2.877584 1.515564 2.133666 12 H 2.786799 3.779192 2.661755 2.141311 2.500105 13 H 2.912257 3.847469 3.370978 2.164854 3.050233 14 H 3.501246 4.262376 3.795701 2.146121 2.419741 15 C 2.570222 2.909368 3.465007 3.147511 4.161478 16 H 2.786612 2.717707 3.794695 3.331441 4.217744 17 H 2.875877 3.393202 3.788164 2.911660 3.990060 18 H 3.494737 3.825849 4.257921 4.188905 5.211772 19 O 2.467739 3.376305 2.625020 3.211424 4.095916 20 O 2.850004 3.761956 2.470721 3.687887 4.321813 21 O 2.469362 2.663992 3.365207 1.426013 2.037959 22 O 2.845209 2.449197 3.739113 2.314234 2.492663 23 H 3.634132 3.276590 4.428786 2.817843 2.735233 11 12 13 14 15 11 C 0.000000 12 H 1.087368 0.000000 13 H 1.086084 1.755880 0.000000 14 H 1.087082 1.770018 1.767527 0.000000 15 C 3.625833 4.171238 3.103957 4.491195 0.000000 16 H 4.152267 4.810377 3.799667 4.909726 1.087465 17 H 3.063909 3.773987 2.367086 3.788743 1.084573 18 H 4.501866 4.950112 3.830677 5.386261 1.088202 19 O 3.069301 2.961573 2.647270 4.130731 2.350761 20 O 3.483832 2.963019 3.355728 4.523736 3.547817 21 O 2.330429 3.287693 2.590544 2.578066 3.041474 22 O 3.609251 4.431300 3.958088 3.854379 3.558610 23 H 3.965585 4.819165 4.415555 3.953533 4.438861 16 17 18 19 20 16 H 0.000000 17 H 1.753033 0.000000 18 H 1.770281 1.770935 0.000000 19 O 3.317411 2.568487 2.610602 0.000000 20 O 4.412662 3.812386 3.806527 1.293845 0.000000 21 O 2.912306 2.614261 4.101626 3.989223 4.775837 22 O 3.002807 3.479871 4.595000 4.846074 5.573434 23 H 3.899254 4.224611 5.474480 5.651090 6.336105 21 22 23 21 O 0.000000 22 O 1.425887 0.000000 23 H 1.861935 0.958829 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 2.380603 -0.986658 -1.506573 2 6 0 1.976787 -1.461095 -0.615852 3 1 0 1.473651 -2.381454 -0.904963 4 1 0 2.796993 -1.710795 0.054093 5 6 0 0.988445 -0.543916 0.079451 6 6 0 -0.082181 -0.094585 -0.912153 7 1 0 -0.460298 -0.993819 -1.395632 8 1 0 0.419725 0.483516 -1.687841 9 6 0 -1.290453 0.715738 -0.448860 10 1 0 -1.846117 0.980102 -1.353010 11 6 0 -0.988852 1.984833 0.322742 12 1 0 -0.299048 2.602941 -0.246891 13 1 0 -0.526370 1.768815 1.281401 14 1 0 -1.905852 2.543259 0.493099 15 6 0 0.467009 -1.170936 1.356305 16 1 0 -0.177785 -2.010884 1.108704 17 1 0 -0.118417 -0.468161 1.939127 18 1 0 1.298477 -1.530335 1.959362 19 8 0 1.754683 0.630702 0.567586 20 8 0 2.352278 1.286237 -0.374321 21 8 0 -2.177461 -0.018480 0.392361 22 8 0 -2.663320 -1.143882 -0.336036 23 1 0 -3.589533 -0.913374 -0.427405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9396134 0.9494292 0.7809273 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 612.8246581859 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 = 612.8080086368 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003199 -0.002414 -0.001587 Ang= 0.49 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. EnCoef did 2 forward-backward iterations SCF Done: E(UwB97XD) = -537.185143425 A.U. after 16 cycles NFock= 16 Conv=0.51D-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 0.000512018 0.000073901 -0.000763140 2 6 0.000332124 -0.001099185 -0.001010701 3 1 -0.000154109 -0.000932283 -0.000293076 4 1 0.000810526 -0.000204182 0.000398872 5 6 0.000731789 0.000319212 0.000735613 6 6 -0.000292663 0.000424066 0.000447512 7 1 -0.000390279 -0.000699375 -0.000554572 8 1 0.000510652 0.000673127 -0.000900791 9 6 -0.000393510 0.000093408 -0.000413368 10 1 -0.000331564 0.000403849 -0.001438289 11 6 0.000627476 -0.000493377 -0.000310351 12 1 0.000597166 0.000545252 -0.000557178 13 1 0.000702240 -0.000230186 0.001353171 14 1 -0.000662063 0.000646412 0.000419622 15 6 -0.000623950 -0.000067633 -0.000381951 16 1 -0.000526137 -0.000638130 -0.000128173 17 1 -0.000873936 0.000851216 0.000926852 18 1 0.000460064 -0.000201018 0.000797159 19 8 -0.002267846 -0.000290053 0.002147097 20 8 0.000617525 0.001858984 -0.001826937 21 8 0.000969117 -0.001032822 0.001305836 22 8 0.002675325 -0.000437063 0.000679419 23 1 -0.003029965 0.000435878 -0.000632625 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029965 RMS 0.000930232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004572776 RMS 0.000936644 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= -2.18D-04 DEPred=-5.92D-04 R= 3.68D-01 Trust test= 3.68D-01 RLast= 1.81D-01 DXMaxT set to 4.96D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00269 0.00336 0.00357 0.00392 Eigenvalues --- 0.00417 0.00471 0.01157 0.02751 0.03841 Eigenvalues --- 0.03948 0.04608 0.04899 0.05546 0.05555 Eigenvalues --- 0.05598 0.05736 0.05748 0.05791 0.06288 Eigenvalues --- 0.07584 0.08006 0.09645 0.13064 0.14433 Eigenvalues --- 0.15944 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16041 0.16100 Eigenvalues --- 0.16980 0.17471 0.19858 0.22199 0.25007 Eigenvalues --- 0.26388 0.28598 0.29183 0.29616 0.29739 Eigenvalues --- 0.31068 0.33173 0.33790 0.34066 0.34164 Eigenvalues --- 0.34185 0.34200 0.34231 0.34260 0.34296 Eigenvalues --- 0.34359 0.34416 0.34573 0.36628 0.38585 Eigenvalues --- 0.41161 0.53744 0.58761 RFO step: Lambda=-3.06418565D-04 EMin= 2.56117745D-03 Quartic linear search produced a step of -0.38576. Iteration 1 RMS(Cart)= 0.06531627 RMS(Int)= 0.00153383 Iteration 2 RMS(Cart)= 0.00186947 RMS(Int)= 0.00001325 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00001322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05411 0.00084 0.00095 -0.00005 0.00090 2.05501 R2 2.05606 0.00094 0.00119 -0.00028 0.00091 2.05698 R3 2.05617 0.00090 0.00098 0.00002 0.00100 2.05717 R4 2.86684 0.00305 0.00112 0.00432 0.00544 2.87227 R5 2.88542 -0.00020 -0.00242 0.00422 0.00179 2.88721 R6 2.86305 0.00158 -0.00022 0.00375 0.00353 2.86658 R7 2.80618 0.00051 0.00327 -0.00407 -0.00080 2.80538 R8 2.05741 0.00096 0.00125 -0.00037 0.00088 2.05830 R9 2.05954 0.00123 0.00127 0.00006 0.00133 2.06088 R10 2.88527 -0.00083 -0.00208 0.00239 0.00031 2.88558 R11 2.06676 0.00145 0.00066 0.00149 0.00214 2.06890 R12 2.86400 0.00111 0.00026 0.00208 0.00234 2.86634 R13 2.69477 0.00095 0.00192 -0.00149 0.00043 2.69520 R14 2.05483 0.00098 0.00119 -0.00022 0.00097 2.05580 R15 2.05240 0.00154 0.00150 0.00012 0.00162 2.05402 R16 2.05429 0.00096 0.00112 -0.00012 0.00100 2.05529 R17 2.05501 0.00083 0.00109 -0.00029 0.00080 2.05581 R18 2.04955 0.00152 0.00157 -0.00003 0.00154 2.05108 R19 2.05640 0.00086 0.00102 -0.00011 0.00090 2.05731 R20 2.44501 0.00256 0.00533 -0.00611 -0.00078 2.44424 R21 2.69454 0.00010 0.00731 -0.01134 -0.00402 2.69051 R22 1.81192 0.00309 0.00241 -0.00039 0.00201 1.81394 A1 1.89997 -0.00032 0.00021 -0.00116 -0.00095 1.89902 A2 1.90145 -0.00031 -0.00021 -0.00103 -0.00124 1.90021 A3 1.93234 0.00044 0.00033 0.00115 0.00148 1.93381 A4 1.89449 -0.00022 0.00005 -0.00107 -0.00103 1.89347 A5 1.90915 0.00033 0.00041 0.00064 0.00105 1.91020 A6 1.92585 0.00006 -0.00078 0.00138 0.00060 1.92645 A7 1.91460 0.00060 0.00312 -0.00144 0.00168 1.91628 A8 1.93936 0.00011 0.00403 -0.00305 0.00097 1.94033 A9 1.86786 0.00097 0.00277 0.00326 0.00600 1.87387 A10 2.01284 -0.00058 -0.00205 -0.00117 -0.00317 2.00967 A11 1.92038 -0.00118 -0.00532 0.00011 -0.00518 1.91520 A12 1.80074 0.00014 -0.00287 0.00297 0.00013 1.80086 A13 1.86383 0.00132 0.00318 -0.00126 0.00193 1.86575 A14 1.87067 0.00157 0.00153 -0.00009 0.00145 1.87213 A15 2.11065 -0.00457 -0.00910 0.00331 -0.00578 2.10487 A16 1.85666 -0.00064 0.00239 -0.00234 0.00007 1.85673 A17 1.87366 0.00159 0.00197 0.00174 0.00370 1.87736 A18 1.87433 0.00104 0.00122 -0.00206 -0.00082 1.87351 A19 1.85407 0.00057 0.00308 -0.00163 0.00143 1.85550 A20 2.02797 -0.00161 -0.00338 -0.00146 -0.00479 2.02318 A21 1.98012 -0.00032 -0.00361 0.00171 -0.00185 1.97827 A22 1.89609 0.00050 0.00468 -0.00408 0.00058 1.89667 A23 1.87141 0.00031 0.00353 0.00100 0.00450 1.87592 A24 1.82822 0.00071 -0.00351 0.00436 0.00090 1.82912 A25 1.91297 -0.00017 -0.00133 0.00161 0.00029 1.91326 A26 1.94720 0.00004 -0.00036 0.00082 0.00046 1.94766 A27 1.91992 0.00047 -0.00006 0.00193 0.00187 1.92179 A28 1.88108 -0.00001 0.00050 -0.00130 -0.00079 1.88028 A29 1.90204 -0.00011 0.00028 -0.00078 -0.00050 1.90154 A30 1.89975 -0.00024 0.00099 -0.00241 -0.00142 1.89832 A31 1.90905 0.00001 -0.00066 0.00130 0.00064 1.90969 A32 1.95033 0.00010 -0.00135 0.00251 0.00116 1.95150 A33 1.91852 0.00044 0.00057 0.00076 0.00133 1.91985 A34 1.87842 -0.00013 0.00027 -0.00131 -0.00104 1.87738 A35 1.90089 -0.00013 0.00056 -0.00103 -0.00047 1.90042 A36 1.90565 -0.00031 0.00064 -0.00236 -0.00172 1.90393 A37 1.98209 0.00039 -0.00566 0.01067 0.00501 1.98709 A38 1.89333 0.00026 -0.00719 0.01285 0.00565 1.89898 A39 1.76001 0.00078 -0.00830 0.01671 0.00841 1.76842 D1 0.94004 -0.00010 -0.00051 -0.00585 -0.00635 0.93369 D2 -3.09676 -0.00032 0.00241 -0.01086 -0.00847 -3.10523 D3 -1.14292 0.00042 0.00251 -0.00709 -0.00458 -1.14750 D4 -1.15371 -0.00019 -0.00124 -0.00555 -0.00677 -1.16048 D5 1.09267 -0.00040 0.00168 -0.01056 -0.00889 1.08379 D6 3.04652 0.00033 0.00178 -0.00679 -0.00501 3.04151 D7 3.04649 -0.00015 -0.00107 -0.00547 -0.00654 3.03995 D8 -0.99031 -0.00037 0.00184 -0.01048 -0.00865 -0.99896 D9 0.96353 0.00036 0.00194 -0.00671 -0.00477 0.95876 D10 0.88045 0.00026 0.01471 0.03931 0.05402 0.93448 D11 -1.10359 -0.00036 0.00972 0.04263 0.05235 -1.05124 D12 3.02643 0.00025 0.01351 0.04305 0.05656 3.08299 D13 -1.32488 0.00006 0.00818 0.04562 0.05378 -1.27110 D14 2.97426 -0.00055 0.00318 0.04893 0.05211 3.02637 D15 0.82109 0.00005 0.00697 0.04935 0.05632 0.87741 D16 2.93088 0.00110 0.01676 0.04249 0.05925 2.99013 D17 0.94683 0.00048 0.01177 0.04581 0.05758 1.00441 D18 -1.20633 0.00108 0.01556 0.04623 0.06179 -1.14454 D19 -1.21735 0.00024 0.00468 0.00290 0.00757 -1.20978 D20 2.98766 0.00033 0.00561 0.00211 0.00772 2.99538 D21 0.86895 0.00036 0.00531 0.00290 0.00821 0.87716 D22 0.97530 0.00068 0.01078 -0.00265 0.00814 0.98344 D23 -1.10287 0.00077 0.01171 -0.00344 0.00828 -1.09459 D24 3.06160 0.00080 0.01141 -0.00265 0.00877 3.07037 D25 3.06965 -0.00099 0.00127 -0.00112 0.00014 3.06979 D26 0.99147 -0.00091 0.00220 -0.00191 0.00029 0.99176 D27 -1.12724 -0.00088 0.00190 -0.00112 0.00078 -1.12646 D28 1.03789 0.00058 0.01956 0.07340 0.09295 1.13084 D29 -1.04134 -0.00006 0.01716 0.07314 0.09029 -0.95104 D30 3.08513 0.00117 0.02392 0.07271 0.09665 -3.10140 D31 3.05614 -0.00011 0.00457 0.02195 0.02652 3.08266 D32 0.94532 -0.00014 -0.00158 0.02933 0.02774 0.97307 D33 -1.17548 0.00046 0.00884 0.02307 0.03192 -1.14357 D34 -1.08576 -0.00027 0.00390 0.02429 0.02819 -1.05757 D35 3.08661 -0.00031 -0.00225 0.03167 0.02941 3.11602 D36 0.96581 0.00030 0.00817 0.02541 0.03359 0.99939 D37 0.90470 0.00026 0.00822 0.02144 0.02966 0.93436 D38 -1.20611 0.00022 0.00207 0.02882 0.03088 -1.17523 D39 2.95627 0.00082 0.01249 0.02256 0.03506 2.99133 D40 0.92694 0.00032 0.01007 -0.00345 0.00664 0.93358 D41 -1.15514 0.00042 0.01054 -0.00340 0.00715 -1.14799 D42 3.01794 0.00038 0.00956 -0.00220 0.00737 3.02531 D43 -1.16128 0.00029 0.00480 0.00274 0.00754 -1.15375 D44 3.03982 0.00038 0.00526 0.00279 0.00805 3.04787 D45 0.92971 0.00034 0.00428 0.00399 0.00827 0.93798 D46 3.12652 -0.00063 0.00042 0.00127 0.00168 3.12821 D47 1.04445 -0.00054 0.00089 0.00132 0.00219 1.04664 D48 -1.06566 -0.00058 -0.00009 0.00252 0.00241 -1.06325 D49 -1.05336 -0.00079 -0.00239 -0.00129 -0.00369 -1.05705 D50 0.98808 -0.00008 0.00160 -0.00168 -0.00008 0.98801 D51 3.00073 0.00095 0.00680 -0.00384 0.00299 3.00371 D52 -1.96905 0.00027 -0.02067 0.04659 0.02592 -1.94313 Item Value Threshold Converged? Maximum Force 0.004573 0.000450 NO RMS Force 0.000937 0.000300 NO Maximum Displacement 0.279209 0.001800 NO RMS Displacement 0.065645 0.001200 NO Predicted change in Energy=-2.524550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.417233 -0.909705 -1.509957 2 6 0 2.015906 -1.425602 -0.640841 3 1 0 1.548858 -2.352839 -0.967857 4 1 0 2.835279 -1.670628 0.032700 5 6 0 0.985796 -0.563575 0.070498 6 6 0 -0.082154 -0.107963 -0.922584 7 1 0 -0.465931 -1.004212 -1.408195 8 1 0 0.422221 0.469928 -1.697818 9 6 0 -1.282043 0.711073 -0.452336 10 1 0 -1.856365 0.958888 -1.350870 11 6 0 -0.959268 1.995419 0.287231 12 1 0 -0.285131 2.602918 -0.312746 13 1 0 -0.469729 1.797689 1.237335 14 1 0 -1.870760 2.558682 0.473819 15 6 0 0.457488 -1.254444 1.313341 16 1 0 -0.151677 -2.107308 1.021732 17 1 0 -0.166329 -0.594168 1.907436 18 1 0 1.286738 -1.606284 1.924711 19 8 0 1.698631 0.618273 0.617278 20 8 0 2.199620 1.392638 -0.289554 21 8 0 -2.147568 -0.006858 0.424930 22 8 0 -2.652650 -1.147715 -0.260943 23 1 0 -3.578715 -0.914537 -0.358060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087463 0.000000 3 H 1.769345 1.088505 0.000000 4 H 1.770185 1.088608 1.766750 0.000000 5 C 2.160245 1.519941 2.143988 2.155825 0.000000 6 C 2.689747 2.493474 2.775197 3.444693 1.527846 7 H 2.886507 2.631714 2.464156 3.663097 2.118539 8 H 2.432849 2.692595 3.125727 3.660536 2.124309 9 C 4.174941 3.934130 4.203251 4.781224 2.653522 10 H 4.666968 4.602653 4.765478 5.553391 3.523643 11 C 4.803164 4.627781 5.174291 5.282355 3.221599 12 H 4.590709 4.650956 5.324680 5.302781 3.433484 13 H 4.817899 4.482804 5.115119 4.939985 3.009257 14 H 5.861054 5.676544 6.155911 6.342590 4.251008 15 C 3.454050 2.505352 2.757068 2.732608 1.516927 16 H 3.800395 2.815544 2.628796 3.176599 2.140514 17 H 4.295688 3.456465 3.781812 3.699062 2.168564 18 H 3.682416 2.673273 2.998833 2.445777 2.148467 19 O 2.715922 2.420940 3.370844 2.621596 1.484543 20 O 2.614866 2.845984 3.861629 3.145077 2.330188 21 O 5.039478 4.525839 4.594241 5.267898 3.202113 22 O 5.226892 4.692224 4.427722 5.520601 3.699914 23 H 6.105594 5.625027 5.360276 6.470215 4.597999 6 7 8 9 10 6 C 0.000000 7 H 1.089205 0.000000 8 H 1.090569 1.745218 0.000000 9 C 1.526986 2.126478 2.124592 0.000000 10 H 2.114101 2.406316 2.356143 1.094816 0.000000 11 C 2.580154 3.480753 2.859380 1.516802 2.136014 12 H 2.786032 3.774134 2.639776 2.142989 2.499863 13 H 2.906368 3.853505 3.342701 2.166929 3.053712 14 H 3.501434 4.267286 3.786378 2.148955 2.426733 15 C 2.570018 2.884801 3.470127 3.163359 4.165426 16 H 2.789727 2.687028 3.790443 3.375481 4.235181 17 H 2.872716 3.354297 3.804806 2.918389 3.985569 18 H 3.496559 3.813477 4.263891 4.197516 5.214273 19 O 2.463694 3.379398 2.647810 3.168139 4.077698 20 O 2.803395 3.755185 2.448213 3.551480 4.214919 21 O 2.468188 2.680106 3.367076 1.426238 2.042286 22 O 2.850667 2.473564 3.759815 2.317388 2.501956 23 H 3.632517 3.286373 4.440628 2.815349 2.731644 11 12 13 14 15 11 C 0.000000 12 H 1.087882 0.000000 13 H 1.086943 1.756480 0.000000 14 H 1.087611 1.770554 1.767755 0.000000 15 C 3.690760 4.251457 3.190772 4.545928 0.000000 16 H 4.245476 4.897435 3.923856 5.002691 1.087885 17 H 3.155911 3.894186 2.502412 3.860156 1.085386 18 H 4.549522 5.019399 3.891619 5.424189 1.088679 19 O 3.011626 2.956192 2.545050 4.065258 2.352023 20 O 3.267200 2.763929 3.101754 4.302370 3.551244 21 O 2.332409 3.289950 2.594521 2.580893 3.021930 22 O 3.612108 4.435660 3.960478 3.858575 3.487509 23 H 3.968091 4.818946 4.423488 3.958835 4.381786 16 17 18 19 20 16 H 0.000000 17 H 1.753363 0.000000 18 H 1.770716 1.770899 0.000000 19 O 3.319039 2.571498 2.612985 0.000000 20 O 4.415618 3.791026 3.837949 1.293435 0.000000 21 O 2.958318 2.543239 4.074551 3.901415 4.622458 22 O 2.970007 3.345157 4.528372 4.777409 5.477110 23 H 3.882153 4.108464 5.418689 5.581323 6.222290 21 22 23 21 O 0.000000 22 O 1.423757 0.000000 23 H 1.866851 0.959895 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 2.430925 -0.894333 -1.523843 2 6 0 2.026773 -1.420626 -0.662303 3 1 0 1.560590 -2.343734 -1.001988 4 1 0 2.843978 -1.673966 0.010795 5 6 0 0.994584 -0.567050 0.056178 6 6 0 -0.070154 -0.099216 -0.934669 7 1 0 -0.452562 -0.989438 -1.432300 8 1 0 0.436762 0.487908 -1.701260 9 6 0 -1.271371 0.714327 -0.458315 10 1 0 -1.842817 0.973126 -1.355584 11 6 0 -0.950694 1.989555 0.297758 12 1 0 -0.274563 2.604127 -0.292697 13 1 0 -0.464182 1.780231 1.246934 14 1 0 -1.862668 2.550716 0.488285 15 6 0 0.462243 -1.272800 1.288898 16 1 0 -0.146154 -2.121939 0.985070 17 1 0 -0.163322 -0.619628 1.888979 18 1 0 1.289503 -1.632195 1.898568 19 8 0 1.705907 0.607937 0.619465 20 8 0 2.209885 1.393114 -0.276345 21 8 0 -2.139781 -0.013984 0.407469 22 8 0 -2.642906 -1.146344 -0.293751 23 1 0 -3.568618 -0.911806 -0.390949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9026037 0.9821137 0.7921978 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 614.5227937188 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 = 614.5060952407 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-p033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.012917 0.000874 -0.005416 Ang= -1.61 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) = -537.185215649 A.U. after 16 cycles NFock= 16 Conv=0.49D-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 0.000406952 0.000376048 -0.000628829 2 6 0.000231561 0.000274648 0.000001798 3 1 -0.000164552 -0.000543437 -0.000280120 4 1 0.000418912 -0.000136721 0.000366855 5 6 -0.000761690 0.000837142 -0.000092724 6 6 0.000057380 -0.000224405 -0.000353537 7 1 -0.000242856 -0.000759296 -0.000115701 8 1 -0.000068485 0.000401503 -0.000315927 9 6 -0.000066793 -0.000099034 -0.000470247 10 1 -0.000213983 0.000094658 -0.000740181 11 6 -0.000257841 -0.000330389 0.000352280 12 1 0.000330511 0.000175201 -0.000351216 13 1 0.000253070 -0.000289963 0.000754002 14 1 -0.000606825 0.000306944 0.000101643 15 6 -0.000074102 0.000403852 -0.000054645 16 1 -0.000280847 -0.000477426 -0.000247518 17 1 -0.000452871 0.000769808 0.000230540 18 1 0.000446728 -0.000301068 0.000420830 19 8 -0.000888768 -0.001477510 0.002680043 20 8 0.001727098 0.000916657 -0.002280801 21 8 -0.000180787 0.000509704 0.001641584 22 8 0.002300132 -0.001318941 -0.000452193 23 1 -0.001911945 0.000892025 -0.000165936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002680043 RMS 0.000782728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002815476 RMS 0.000575776 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= -7.22D-05 DEPred=-2.52D-04 R= 2.86D-01 Trust test= 2.86D-01 RLast= 2.55D-01 DXMaxT set to 4.96D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00257 0.00272 0.00356 0.00387 0.00410 Eigenvalues --- 0.00440 0.00814 0.01164 0.02863 0.03789 Eigenvalues --- 0.04053 0.04629 0.04926 0.05536 0.05544 Eigenvalues --- 0.05589 0.05721 0.05737 0.05782 0.06264 Eigenvalues --- 0.07722 0.08012 0.09596 0.12704 0.13320 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.16042 0.16963 Eigenvalues --- 0.17326 0.17549 0.20790 0.21763 0.25004 Eigenvalues --- 0.26517 0.28487 0.28864 0.29577 0.29623 Eigenvalues --- 0.30868 0.33027 0.33798 0.34073 0.34163 Eigenvalues --- 0.34188 0.34200 0.34231 0.34265 0.34297 Eigenvalues --- 0.34361 0.34417 0.34573 0.35909 0.39030 Eigenvalues --- 0.41293 0.53719 0.59909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.17582133D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57295 0.42705 Iteration 1 RMS(Cart)= 0.03663313 RMS(Int)= 0.00059300 Iteration 2 RMS(Cart)= 0.00066623 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05501 0.00083 -0.00038 0.00180 0.00142 2.05642 R2 2.05698 0.00062 -0.00039 0.00168 0.00129 2.05826 R3 2.05717 0.00057 -0.00043 0.00164 0.00122 2.05839 R4 2.87227 0.00087 -0.00232 0.00515 0.00283 2.87510 R5 2.88721 0.00031 -0.00077 0.00155 0.00078 2.88799 R6 2.86658 0.00023 -0.00151 0.00293 0.00142 2.86800 R7 2.80538 0.00010 0.00034 0.00103 0.00137 2.80675 R8 2.05830 0.00076 -0.00038 0.00179 0.00141 2.05971 R9 2.06088 0.00041 -0.00057 0.00174 0.00117 2.06205 R10 2.88558 0.00045 -0.00013 0.00081 0.00068 2.88627 R11 2.06890 0.00074 -0.00092 0.00245 0.00153 2.07043 R12 2.86634 0.00024 -0.00100 0.00232 0.00132 2.86766 R13 2.69520 0.00046 -0.00018 0.00159 0.00141 2.69661 R14 2.05580 0.00050 -0.00042 0.00160 0.00118 2.05698 R15 2.05402 0.00083 -0.00069 0.00235 0.00166 2.05568 R16 2.05529 0.00068 -0.00043 0.00180 0.00137 2.05666 R17 2.05581 0.00060 -0.00034 0.00155 0.00121 2.05701 R18 2.05108 0.00085 -0.00066 0.00233 0.00168 2.05276 R19 2.05731 0.00067 -0.00038 0.00169 0.00130 2.05861 R20 2.44424 0.00282 0.00033 0.00300 0.00333 2.44757 R21 2.69051 0.00050 0.00172 0.00066 0.00238 2.69289 R22 1.81394 0.00208 -0.00086 0.00361 0.00275 1.81669 A1 1.89902 -0.00009 0.00041 -0.00071 -0.00030 1.89872 A2 1.90021 -0.00004 0.00053 -0.00115 -0.00062 1.89960 A3 1.93381 0.00006 -0.00063 0.00122 0.00059 1.93440 A4 1.89347 -0.00005 0.00044 -0.00079 -0.00035 1.89311 A5 1.91020 0.00019 -0.00045 0.00130 0.00085 1.91105 A6 1.92645 -0.00007 -0.00026 0.00006 -0.00019 1.92626 A7 1.91628 0.00025 -0.00072 0.00245 0.00173 1.91802 A8 1.94033 0.00092 -0.00041 0.00275 0.00234 1.94267 A9 1.87387 -0.00095 -0.00256 0.00198 -0.00058 1.87328 A10 2.00967 -0.00118 0.00135 -0.00449 -0.00314 2.00653 A11 1.91520 0.00097 0.00221 -0.00166 0.00056 1.91576 A12 1.80086 -0.00002 -0.00005 -0.00093 -0.00098 1.79989 A13 1.86575 0.00031 -0.00082 0.00095 0.00011 1.86587 A14 1.87213 0.00047 -0.00062 0.00325 0.00264 1.87477 A15 2.10487 -0.00113 0.00247 -0.00709 -0.00462 2.10025 A16 1.85673 -0.00008 -0.00003 0.00113 0.00110 1.85783 A17 1.87736 0.00007 -0.00158 0.00108 -0.00051 1.87685 A18 1.87351 0.00045 0.00035 0.00152 0.00187 1.87538 A19 1.85550 -0.00031 -0.00061 0.00148 0.00087 1.85637 A20 2.02318 0.00071 0.00205 -0.00265 -0.00060 2.02258 A21 1.97827 -0.00025 0.00079 -0.00316 -0.00237 1.97589 A22 1.89667 0.00016 -0.00025 0.00274 0.00250 1.89916 A23 1.87592 0.00033 -0.00192 0.00432 0.00240 1.87831 A24 1.82912 -0.00062 -0.00038 -0.00194 -0.00233 1.82679 A25 1.91326 -0.00012 -0.00012 -0.00022 -0.00034 1.91291 A26 1.94766 -0.00017 -0.00020 0.00001 -0.00019 1.94747 A27 1.92179 -0.00003 -0.00080 0.00107 0.00027 1.92206 A28 1.88028 0.00016 0.00034 -0.00004 0.00030 1.88058 A29 1.90154 0.00010 0.00021 -0.00007 0.00014 1.90168 A30 1.89832 0.00006 0.00061 -0.00078 -0.00018 1.89815 A31 1.90969 -0.00009 -0.00027 0.00016 -0.00011 1.90958 A32 1.95150 -0.00051 -0.00050 -0.00054 -0.00103 1.95046 A33 1.91985 0.00027 -0.00057 0.00164 0.00107 1.92092 A34 1.87738 0.00024 0.00044 -0.00036 0.00008 1.87746 A35 1.90042 -0.00004 0.00020 -0.00023 -0.00003 1.90039 A36 1.90393 0.00014 0.00074 -0.00072 0.00002 1.90395 A37 1.98709 -0.00112 -0.00214 0.00072 -0.00142 1.98567 A38 1.89898 -0.00141 -0.00241 0.00026 -0.00215 1.89683 A39 1.76842 -0.00067 -0.00359 0.00215 -0.00144 1.76697 D1 0.93369 0.00054 0.00271 -0.00081 0.00189 0.93559 D2 -3.10523 -0.00012 0.00362 -0.00271 0.00091 -3.10432 D3 -1.14750 -0.00021 0.00196 -0.00136 0.00060 -1.14690 D4 -1.16048 0.00049 0.00289 -0.00154 0.00135 -1.15913 D5 1.08379 -0.00017 0.00380 -0.00343 0.00037 1.08415 D6 3.04151 -0.00026 0.00214 -0.00208 0.00005 3.04157 D7 3.03995 0.00048 0.00279 -0.00141 0.00138 3.04133 D8 -0.99896 -0.00018 0.00370 -0.00331 0.00039 -0.99857 D9 0.95876 -0.00027 0.00204 -0.00196 0.00008 0.95884 D10 0.93448 0.00026 -0.02307 -0.00627 -0.02934 0.90513 D11 -1.05124 -0.00002 -0.02236 -0.00953 -0.03189 -1.08314 D12 3.08299 -0.00021 -0.02415 -0.00923 -0.03339 3.04960 D13 -1.27110 -0.00026 -0.02297 -0.00853 -0.03150 -1.30260 D14 3.02637 -0.00054 -0.02225 -0.01179 -0.03405 2.99232 D15 0.87741 -0.00073 -0.02405 -0.01149 -0.03554 0.84187 D16 2.99013 -0.00018 -0.02530 -0.00338 -0.02869 2.96145 D17 1.00441 -0.00046 -0.02459 -0.00665 -0.03124 0.97318 D18 -1.14454 -0.00065 -0.02639 -0.00635 -0.03273 -1.17727 D19 -1.20978 -0.00034 -0.00323 0.00161 -0.00162 -1.21140 D20 2.99538 -0.00026 -0.00330 0.00229 -0.00101 2.99437 D21 0.87716 -0.00028 -0.00351 0.00243 -0.00107 0.87608 D22 0.98344 -0.00017 -0.00348 0.00367 0.00019 0.98363 D23 -1.09459 -0.00009 -0.00354 0.00435 0.00081 -1.09378 D24 3.07037 -0.00011 -0.00375 0.00449 0.00074 3.07112 D25 3.06979 0.00038 -0.00006 -0.00139 -0.00145 3.06834 D26 0.99176 0.00046 -0.00012 -0.00071 -0.00083 0.99093 D27 -1.12646 0.00044 -0.00033 -0.00057 -0.00090 -1.12736 D28 1.13084 -0.00081 -0.03969 -0.02184 -0.06154 1.06931 D29 -0.95104 -0.00109 -0.03856 -0.02502 -0.06359 -1.01463 D30 -3.10140 -0.00019 -0.04128 -0.01833 -0.05960 3.12218 D31 3.08266 0.00018 -0.01132 0.00198 -0.00935 3.07331 D32 0.97307 -0.00025 -0.01185 -0.00095 -0.01280 0.96026 D33 -1.14357 0.00024 -0.01363 0.00645 -0.00718 -1.15075 D34 -1.05757 -0.00019 -0.01204 -0.00110 -0.01313 -1.07071 D35 3.11602 -0.00061 -0.01256 -0.00403 -0.01659 3.09943 D36 0.99939 -0.00012 -0.01434 0.00337 -0.01097 0.98842 D37 0.93436 -0.00002 -0.01267 0.00146 -0.01120 0.92316 D38 -1.17523 -0.00045 -0.01319 -0.00147 -0.01466 -1.18989 D39 2.99133 0.00004 -0.01497 0.00593 -0.00904 2.98229 D40 0.93358 0.00014 -0.00283 0.00238 -0.00046 0.93312 D41 -1.14799 0.00012 -0.00305 0.00257 -0.00049 -1.14847 D42 3.02531 0.00017 -0.00315 0.00282 -0.00033 3.02498 D43 -1.15375 -0.00005 -0.00322 0.00016 -0.00306 -1.15681 D44 3.04787 -0.00007 -0.00344 0.00034 -0.00309 3.04478 D45 0.93798 -0.00002 -0.00353 0.00060 -0.00293 0.93505 D46 3.12821 -0.00019 -0.00072 -0.00506 -0.00577 3.12243 D47 1.04664 -0.00021 -0.00094 -0.00487 -0.00580 1.04084 D48 -1.06325 -0.00016 -0.00103 -0.00461 -0.00564 -1.06889 D49 -1.05705 0.00030 0.00158 -0.00052 0.00106 -1.05599 D50 0.98801 -0.00001 0.00003 0.00228 0.00232 0.99032 D51 3.00371 0.00002 -0.00128 0.00639 0.00511 3.00882 D52 -1.94313 0.00027 -0.01107 0.04123 0.03016 -1.91297 Item Value Threshold Converged? Maximum Force 0.002815 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.164888 0.001800 NO RMS Displacement 0.036591 0.001200 NO Predicted change in Energy=-1.570137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.408531 -0.940560 -1.521287 2 6 0 2.004870 -1.437688 -0.641443 3 1 0 1.524944 -2.364923 -0.951652 4 1 0 2.825443 -1.682349 0.031812 5 6 0 0.988717 -0.550870 0.062661 6 6 0 -0.081847 -0.097729 -0.929374 7 1 0 -0.459427 -0.994807 -1.419964 8 1 0 0.416529 0.490250 -1.701772 9 6 0 -1.288207 0.706249 -0.448643 10 1 0 -1.862333 0.966898 -1.344655 11 6 0 -0.974152 1.977443 0.318331 12 1 0 -0.299147 2.599555 -0.266642 13 1 0 -0.488151 1.762364 1.267488 14 1 0 -1.889301 2.533772 0.511921 15 6 0 0.457201 -1.212694 1.320768 16 1 0 -0.166584 -2.061714 1.047014 17 1 0 -0.154113 -0.531910 1.906274 18 1 0 1.284470 -1.566479 1.934924 19 8 0 1.720436 0.630742 0.586493 20 8 0 2.286875 1.344317 -0.334102 21 8 0 -2.149073 -0.033970 0.415801 22 8 0 -2.641555 -1.168208 -0.292456 23 1 0 -3.564676 -0.928016 -0.412249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088212 0.000000 3 H 1.770317 1.089185 0.000000 4 H 1.770926 1.089252 1.767599 0.000000 5 C 2.162551 1.521439 2.146430 2.157489 0.000000 6 C 2.694942 2.496555 2.778928 3.447787 1.528260 7 H 2.870260 2.622022 2.456474 3.656602 2.119523 8 H 2.459241 2.713682 3.153296 3.678092 2.127100 9 C 4.186696 3.934208 4.195109 4.781041 2.650690 10 H 4.680799 4.607798 4.767508 5.557734 3.523158 11 C 4.831303 4.632371 5.168606 5.283284 3.211010 12 H 4.630127 4.663507 5.333159 5.309128 3.419387 13 H 4.844980 4.483247 5.100160 4.936886 2.997298 14 H 5.888657 5.680433 6.147872 6.343106 4.242621 15 C 3.458183 2.509218 2.762535 2.736888 1.517681 16 H 3.805834 2.820551 2.635881 3.182260 2.141570 17 H 4.299106 3.460130 3.787731 3.703360 2.169176 18 H 3.687910 2.678288 3.004607 2.451502 2.150418 19 O 2.717573 2.422216 3.373147 2.622804 1.485267 20 O 2.577765 2.813101 3.836713 3.095909 2.331173 21 O 5.034479 4.510370 4.560885 5.254561 3.199628 22 O 5.202424 4.667298 4.384789 5.500686 3.699471 23 H 6.075305 5.597512 5.316003 6.449793 4.593600 6 7 8 9 10 6 C 0.000000 7 H 1.089951 0.000000 8 H 1.091191 1.747029 0.000000 9 C 1.527346 2.126954 2.126761 0.000000 10 H 2.115660 2.412904 2.355406 1.095626 0.000000 11 C 2.580565 3.481506 2.868197 1.517502 2.139062 12 H 2.785996 3.778264 2.649708 2.143821 2.504242 13 H 2.907100 3.850353 3.354582 2.168080 3.056866 14 H 3.502716 4.269378 3.793846 2.150311 2.429546 15 C 2.568436 2.898154 3.469499 3.140002 4.151547 16 H 2.787567 2.703707 3.795835 3.340158 4.215227 17 H 2.869605 3.372143 3.793209 2.892203 3.966482 18 H 3.496892 3.824037 4.267202 4.179156 5.203461 19 O 2.465107 3.379362 2.637436 3.182631 4.083940 20 O 2.836316 3.767329 2.469442 3.633381 4.287142 21 O 2.467181 2.673602 3.367675 1.426983 2.045278 22 O 2.846698 2.462320 3.753469 2.317226 2.504593 23 H 3.617581 3.265352 4.418636 2.802582 2.712573 11 12 13 14 15 11 C 0.000000 12 H 1.088508 0.000000 13 H 1.087821 1.757887 0.000000 14 H 1.088337 1.771744 1.768947 0.000000 15 C 3.637393 4.198235 3.122099 4.494031 0.000000 16 H 4.183054 4.844657 3.843903 4.936859 1.088524 17 H 3.080727 3.814272 2.404854 3.788602 1.086273 18 H 4.502680 4.970973 3.829994 5.376785 1.089369 19 O 3.024289 2.946656 2.573359 4.081334 2.352271 20 O 3.385383 2.875358 3.231195 4.423913 3.553112 21 O 2.331463 3.289895 2.590531 2.582638 3.000170 22 O 3.612259 4.436618 3.957124 3.862326 3.493817 23 H 3.960588 4.809224 4.418673 3.955370 4.388609 16 17 18 19 20 16 H 0.000000 17 H 1.754646 0.000000 18 H 1.771778 1.772195 0.000000 19 O 3.319977 2.570509 2.614596 0.000000 20 O 4.419048 3.807615 3.824399 1.295198 0.000000 21 O 2.905244 2.539551 4.055310 3.929896 4.705280 22 O 2.952628 3.380333 4.531392 4.799556 5.532082 23 H 3.868042 4.142993 5.425041 5.599967 6.277759 21 22 23 21 O 0.000000 22 O 1.425014 0.000000 23 H 1.867865 0.961351 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 2.409936 -0.961677 -1.507298 2 6 0 1.995996 -1.454229 -0.629659 3 1 0 1.509366 -2.377181 -0.942193 4 1 0 2.809906 -1.706010 0.049035 5 6 0 0.983740 -0.557293 0.067206 6 6 0 -0.076144 -0.094968 -0.932032 7 1 0 -0.458995 -0.988881 -1.424312 8 1 0 0.432672 0.487635 -1.701692 9 6 0 -1.277942 0.720727 -0.459687 10 1 0 -1.843846 0.985986 -1.359568 11 6 0 -0.956864 1.989574 0.308263 12 1 0 -0.272309 2.604810 -0.272872 13 1 0 -0.478991 1.770757 1.260687 14 1 0 -1.867962 2.554646 0.495538 15 6 0 0.437984 -1.213008 1.322413 16 1 0 -0.191992 -2.056364 1.045348 17 1 0 -0.170637 -0.526003 1.903442 18 1 0 1.257942 -1.574021 1.942140 19 8 0 1.723171 0.617841 0.594768 20 8 0 2.302174 1.325267 -0.322752 21 8 0 -2.151246 -0.010623 0.399817 22 8 0 -2.649828 -1.140794 -0.310671 23 1 0 -3.569865 -0.892041 -0.436570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9236313 0.9676655 0.7884355 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 613.8305996250 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 = 613.8138765256 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.007613 0.000821 0.005206 Ang= 1.06 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) = -537.185365843 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 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 0.000057793 0.000106375 -0.000100172 2 6 -0.000141500 0.000116369 -0.000025851 3 1 -0.000114372 -0.000119217 -0.000013256 4 1 0.000089669 0.000025048 0.000151775 5 6 0.000293182 0.000091255 0.000013719 6 6 0.000127790 -0.000008781 -0.000196571 7 1 -0.000073705 -0.000156210 -0.000050873 8 1 0.000115573 0.000130251 -0.000122290 9 6 0.000252944 0.000046470 -0.000003581 10 1 -0.000116066 0.000061814 -0.000136317 11 6 0.000039527 -0.000154944 0.000020906 12 1 0.000091965 0.000076399 -0.000132217 13 1 0.000044947 -0.000110919 0.000161664 14 1 -0.000143257 0.000099721 0.000043447 15 6 0.000132519 0.000097566 -0.000012563 16 1 -0.000067814 -0.000078664 -0.000070609 17 1 0.000072638 0.000088782 0.000078809 18 1 0.000175305 -0.000061212 0.000071053 19 8 -0.000679369 -0.000681806 0.001355381 20 8 0.000227211 0.000361242 -0.001159869 21 8 -0.000537687 -0.000027049 0.000089774 22 8 0.000824426 -0.000164448 0.000089763 23 1 -0.000671717 0.000261959 -0.000052120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355381 RMS 0.000307065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001230527 RMS 0.000215330 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.50D-04 DEPred=-1.57D-04 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 8.3455D-01 4.5689D-01 Trust test= 9.57D-01 RLast= 1.52D-01 DXMaxT set to 4.96D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00260 0.00274 0.00358 0.00385 0.00401 Eigenvalues --- 0.00465 0.00832 0.01162 0.03011 0.03930 Eigenvalues --- 0.04057 0.04639 0.04949 0.05539 0.05546 Eigenvalues --- 0.05584 0.05726 0.05731 0.05783 0.06382 Eigenvalues --- 0.07729 0.08047 0.09550 0.13052 0.14742 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16138 0.17002 Eigenvalues --- 0.17404 0.18197 0.21311 0.23192 0.25130 Eigenvalues --- 0.26664 0.28268 0.28762 0.29582 0.29630 Eigenvalues --- 0.32066 0.33239 0.33817 0.34059 0.34156 Eigenvalues --- 0.34174 0.34200 0.34211 0.34248 0.34273 Eigenvalues --- 0.34324 0.34396 0.34519 0.36015 0.38519 Eigenvalues --- 0.41608 0.51858 0.59146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.11683460D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91393 0.03024 0.05582 Iteration 1 RMS(Cart)= 0.02568969 RMS(Int)= 0.00015956 Iteration 2 RMS(Cart)= 0.00025612 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05642 0.00015 -0.00017 0.00113 0.00096 2.05738 R2 2.05826 0.00016 -0.00016 0.00108 0.00092 2.05918 R3 2.05839 0.00016 -0.00016 0.00109 0.00093 2.05931 R4 2.87510 -0.00015 -0.00055 0.00174 0.00119 2.87629 R5 2.88799 0.00024 -0.00017 0.00181 0.00164 2.88963 R6 2.86800 -0.00007 -0.00032 0.00119 0.00087 2.86887 R7 2.80675 -0.00041 -0.00007 -0.00073 -0.00081 2.80594 R8 2.05971 0.00018 -0.00017 0.00117 0.00100 2.06071 R9 2.06205 0.00021 -0.00018 0.00123 0.00106 2.06311 R10 2.88627 0.00024 -0.00008 0.00147 0.00139 2.88766 R11 2.07043 0.00019 -0.00025 0.00152 0.00127 2.07171 R12 2.86766 -0.00002 -0.00024 0.00106 0.00081 2.86848 R13 2.69661 0.00026 -0.00014 0.00126 0.00112 2.69772 R14 2.05698 0.00017 -0.00016 0.00109 0.00093 2.05791 R15 2.05568 0.00018 -0.00023 0.00138 0.00115 2.05683 R16 2.05666 0.00018 -0.00017 0.00120 0.00103 2.05769 R17 2.05701 0.00012 -0.00015 0.00094 0.00079 2.05780 R18 2.05276 0.00006 -0.00023 0.00105 0.00082 2.05358 R19 2.05861 0.00019 -0.00016 0.00120 0.00103 2.05964 R20 2.44757 0.00112 -0.00024 0.00266 0.00242 2.44999 R21 2.69289 -0.00015 0.00002 -0.00030 -0.00028 2.69260 R22 1.81669 0.00072 -0.00035 0.00267 0.00232 1.81901 A1 1.89872 0.00006 0.00008 0.00017 0.00025 1.89897 A2 1.89960 0.00005 0.00012 -0.00035 -0.00023 1.89937 A3 1.93440 -0.00001 -0.00013 0.00046 0.00033 1.93473 A4 1.89311 0.00007 0.00009 -0.00001 0.00008 1.89319 A5 1.91105 -0.00005 -0.00013 0.00034 0.00021 1.91126 A6 1.92626 -0.00011 -0.00002 -0.00061 -0.00063 1.92563 A7 1.91802 -0.00017 -0.00024 0.00003 -0.00022 1.91780 A8 1.94267 -0.00015 -0.00026 0.00073 0.00048 1.94314 A9 1.87328 0.00017 -0.00028 0.00042 0.00013 1.87341 A10 2.00653 0.00044 0.00045 0.00157 0.00202 2.00855 A11 1.91576 -0.00021 0.00024 -0.00223 -0.00199 1.91377 A12 1.79989 -0.00009 0.00008 -0.00071 -0.00063 1.79926 A13 1.86587 0.00005 -0.00012 0.00185 0.00174 1.86760 A14 1.87477 -0.00016 -0.00031 -0.00107 -0.00138 1.87339 A15 2.10025 0.00015 0.00072 -0.00138 -0.00066 2.09958 A16 1.85783 0.00004 -0.00010 0.00042 0.00033 1.85815 A17 1.87685 -0.00004 -0.00016 0.00139 0.00123 1.87808 A18 1.87538 -0.00005 -0.00012 -0.00101 -0.00113 1.87425 A19 1.85637 -0.00002 -0.00015 0.00010 -0.00005 1.85632 A20 2.02258 -0.00024 0.00032 -0.00144 -0.00112 2.02146 A21 1.97589 0.00034 0.00031 0.00102 0.00132 1.97722 A22 1.89916 0.00014 -0.00025 0.00114 0.00089 1.90005 A23 1.87831 -0.00013 -0.00046 0.00021 -0.00025 1.87806 A24 1.82679 -0.00011 0.00015 -0.00088 -0.00073 1.82606 A25 1.91291 -0.00004 0.00001 -0.00014 -0.00013 1.91278 A26 1.94747 -0.00011 -0.00001 -0.00052 -0.00053 1.94694 A27 1.92206 0.00005 -0.00013 0.00068 0.00055 1.92261 A28 1.88058 0.00008 0.00002 0.00038 0.00039 1.88098 A29 1.90168 0.00001 0.00002 0.00004 0.00005 1.90174 A30 1.89815 0.00002 0.00009 -0.00043 -0.00033 1.89782 A31 1.90958 -0.00003 -0.00003 0.00011 0.00009 1.90967 A32 1.95046 -0.00001 0.00002 -0.00010 -0.00007 1.95039 A33 1.92092 -0.00006 -0.00017 0.00013 -0.00004 1.92088 A34 1.87746 0.00006 0.00005 0.00048 0.00053 1.87799 A35 1.90039 0.00004 0.00003 0.00000 0.00003 1.90042 A36 1.90395 0.00001 0.00009 -0.00061 -0.00052 1.90343 A37 1.98567 -0.00123 -0.00016 -0.00346 -0.00362 1.98205 A38 1.89683 -0.00018 -0.00013 0.00013 0.00000 1.89683 A39 1.76697 -0.00017 -0.00035 0.00066 0.00032 1.76729 D1 0.93559 -0.00017 0.00019 -0.00200 -0.00180 0.93378 D2 -3.10432 0.00016 0.00039 0.00067 0.00107 -3.10325 D3 -1.14690 0.00007 0.00020 0.00043 0.00063 -1.14627 D4 -1.15913 -0.00020 0.00026 -0.00272 -0.00245 -1.16158 D5 1.08415 0.00013 0.00046 -0.00005 0.00042 1.08457 D6 3.04157 0.00004 0.00027 -0.00029 -0.00002 3.04155 D7 3.04133 -0.00019 0.00025 -0.00254 -0.00229 3.03904 D8 -0.99857 0.00013 0.00045 0.00013 0.00058 -0.99800 D9 0.95884 0.00005 0.00026 -0.00012 0.00014 0.95898 D10 0.90513 -0.00002 -0.00049 -0.00098 -0.00147 0.90366 D11 -1.08314 -0.00001 -0.00018 -0.00185 -0.00203 -1.08517 D12 3.04960 0.00008 -0.00028 0.00157 0.00128 3.05088 D13 -1.30260 -0.00002 -0.00029 -0.00325 -0.00354 -1.30614 D14 2.99232 -0.00001 0.00002 -0.00412 -0.00410 2.98822 D15 0.84187 0.00008 -0.00009 -0.00070 -0.00079 0.84108 D16 2.96145 -0.00003 -0.00084 -0.00179 -0.00263 2.95882 D17 0.97318 -0.00003 -0.00053 -0.00266 -0.00319 0.96999 D18 -1.17727 0.00007 -0.00063 0.00075 0.00012 -1.17715 D19 -1.21140 0.00002 -0.00028 -0.00718 -0.00747 -1.21887 D20 2.99437 -0.00003 -0.00034 -0.00779 -0.00813 2.98624 D21 0.87608 0.00001 -0.00037 -0.00703 -0.00740 0.86868 D22 0.98363 0.00001 -0.00047 -0.00523 -0.00570 0.97793 D23 -1.09378 -0.00004 -0.00053 -0.00584 -0.00637 -1.10015 D24 3.07112 0.00001 -0.00055 -0.00509 -0.00564 3.06548 D25 3.06834 -0.00007 0.00012 -0.00760 -0.00749 3.06085 D26 0.99093 -0.00012 0.00006 -0.00821 -0.00816 0.98277 D27 -1.12736 -0.00008 0.00003 -0.00746 -0.00742 -1.13478 D28 1.06931 0.00005 0.00011 0.00955 0.00966 1.07897 D29 -1.01463 0.00027 0.00043 0.01053 0.01096 -1.00367 D30 3.12218 -0.00008 -0.00027 0.01022 0.00996 3.13214 D31 3.07331 -0.00019 -0.00068 -0.03147 -0.03215 3.04116 D32 0.96026 -0.00021 -0.00045 -0.03209 -0.03254 0.92772 D33 -1.15075 -0.00016 -0.00116 -0.03058 -0.03175 -1.18249 D34 -1.07071 -0.00004 -0.00044 -0.02870 -0.02914 -1.09985 D35 3.09943 -0.00006 -0.00021 -0.02932 -0.02954 3.06990 D36 0.98842 -0.00001 -0.00093 -0.02781 -0.02874 0.95968 D37 0.92316 -0.00004 -0.00069 -0.02803 -0.02872 0.89444 D38 -1.18989 -0.00006 -0.00046 -0.02865 -0.02911 -1.21900 D39 2.98229 -0.00001 -0.00118 -0.02714 -0.02832 2.95397 D40 0.93312 -0.00010 -0.00033 -0.00169 -0.00203 0.93110 D41 -1.14847 -0.00010 -0.00036 -0.00174 -0.00210 -1.15057 D42 3.02498 -0.00009 -0.00038 -0.00132 -0.00170 3.02328 D43 -1.15681 -0.00003 -0.00016 -0.00172 -0.00188 -1.15869 D44 3.04478 -0.00003 -0.00018 -0.00177 -0.00195 3.04283 D45 0.93505 -0.00002 -0.00021 -0.00134 -0.00155 0.93349 D46 3.12243 0.00011 0.00040 -0.00203 -0.00163 3.12081 D47 1.04084 0.00011 0.00038 -0.00208 -0.00170 1.03914 D48 -1.06889 0.00012 0.00035 -0.00165 -0.00130 -1.07019 D49 -1.05599 -0.00007 0.00011 0.00122 0.00133 -1.05466 D50 0.99032 0.00003 -0.00019 0.00206 0.00187 0.99219 D51 3.00882 0.00009 -0.00061 0.00303 0.00242 3.01125 D52 -1.91297 0.00002 -0.00404 0.02306 0.01902 -1.89396 Item Value Threshold Converged? Maximum Force 0.001231 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.111693 0.001800 NO RMS Displacement 0.025695 0.001200 NO Predicted change in Energy=-2.360318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.401153 -0.952611 -1.528939 2 6 0 2.005049 -1.440338 -0.639819 3 1 0 1.525424 -2.373148 -0.935128 4 1 0 2.831629 -1.674278 0.030686 5 6 0 0.991438 -0.547551 0.061766 6 6 0 -0.086804 -0.106700 -0.928830 7 1 0 -0.466098 -1.008891 -1.409797 8 1 0 0.406872 0.475761 -1.709176 9 6 0 -1.290987 0.701985 -0.448199 10 1 0 -1.854209 0.980694 -1.346517 11 6 0 -0.971101 1.959035 0.340229 12 1 0 -0.282363 2.581698 -0.228850 13 1 0 -0.497965 1.724492 1.291971 14 1 0 -1.882206 2.523542 0.532272 15 6 0 0.471692 -1.194881 1.332822 16 1 0 -0.158174 -2.044857 1.074746 17 1 0 -0.130458 -0.505538 1.918615 18 1 0 1.305053 -1.545308 1.941612 19 8 0 1.723391 0.642170 0.565313 20 8 0 2.269756 1.350162 -0.373350 21 8 0 -2.168227 -0.040950 0.398243 22 8 0 -2.663577 -1.161613 -0.329068 23 1 0 -3.579840 -0.903204 -0.471355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088719 0.000000 3 H 1.771281 1.089671 0.000000 4 H 1.771593 1.089742 1.768442 0.000000 5 C 2.163726 1.522069 2.147496 2.157958 0.000000 6 C 2.695483 2.497592 2.781385 3.448945 1.529129 7 H 2.870277 2.624039 2.460217 3.659608 2.121967 8 H 2.459652 2.714614 3.156991 3.678211 2.127233 9 C 4.187791 3.935749 4.198299 4.782460 2.651579 10 H 4.677505 4.610281 4.779060 5.559015 3.523706 11 C 4.831518 4.623170 5.160134 5.268542 3.195634 12 H 4.624157 4.645204 5.321411 5.279928 3.391051 13 H 4.850701 4.473594 5.083771 4.922264 2.982266 14 H 5.888921 5.674230 6.143515 6.331945 4.232118 15 C 3.459941 2.510527 2.764464 2.737642 1.518142 16 H 3.810817 2.825723 2.642322 3.188465 2.142349 17 H 4.300529 3.461188 3.791274 3.701917 2.169863 18 H 3.687472 2.676714 3.001585 2.449225 2.151208 19 O 2.718194 2.422501 3.373819 2.622966 1.484841 20 O 2.579809 2.815664 3.838314 3.102609 2.329107 21 O 5.042260 4.522399 4.567284 5.272705 3.217661 22 O 5.209113 4.687251 4.402596 5.530781 3.726789 23 H 6.073977 5.613188 5.332873 6.477154 4.615982 6 7 8 9 10 6 C 0.000000 7 H 1.090478 0.000000 8 H 1.091750 1.748113 0.000000 9 C 1.528082 2.128900 2.126963 0.000000 10 H 2.116745 2.426790 2.344988 1.096300 0.000000 11 C 2.580650 3.482271 2.880794 1.517933 2.140595 12 H 2.784906 3.784274 2.664842 2.144471 2.506610 13 H 2.907624 3.843430 3.374158 2.168547 3.058472 14 H 3.503778 4.272597 3.802285 2.151495 2.431257 15 C 2.571210 2.904479 3.471167 3.142797 4.161946 16 H 2.788523 2.709427 3.797765 3.338828 4.230013 17 H 2.875573 3.382949 3.796385 2.899439 3.980112 18 H 3.499470 3.828402 4.268454 4.183413 5.212812 19 O 2.463752 3.379486 2.633289 3.180764 4.070493 20 O 2.825664 3.758225 2.453435 3.620032 4.253310 21 O 2.469366 2.665176 3.367394 1.427574 2.046107 22 O 2.848212 2.453612 3.743441 2.317583 2.505945 23 H 3.611786 3.253803 4.396319 2.795714 2.700516 11 12 13 14 15 11 C 0.000000 12 H 1.089000 0.000000 13 H 1.088430 1.759029 0.000000 14 H 1.088881 1.772621 1.769674 0.000000 15 C 3.607503 4.155715 3.076466 4.473073 0.000000 16 H 4.151086 4.808305 3.790863 4.912925 1.088941 17 H 3.045012 3.763735 2.345374 3.763761 1.086707 18 H 4.475010 4.925745 3.790053 5.357275 1.089915 19 O 3.007504 2.900950 2.575631 4.067060 2.351718 20 O 3.373881 2.837406 3.251722 4.408601 3.552647 21 O 2.331613 3.290595 2.589461 2.583872 3.028888 22 O 3.612600 4.437635 3.955660 3.864300 3.548647 23 H 3.956843 4.803822 4.417245 3.953710 4.444663 16 17 18 19 20 16 H 0.000000 17 H 1.755673 0.000000 18 H 1.772580 1.772665 0.000000 19 O 3.319627 2.566206 2.618065 0.000000 20 O 4.417916 3.802335 3.830593 1.296478 0.000000 21 O 2.917809 2.584545 4.087634 3.954649 4.714471 22 O 3.004639 3.449522 4.588380 4.826908 5.536131 23 H 3.924486 4.215249 5.486062 5.620242 6.269373 21 22 23 21 O 0.000000 22 O 1.424864 0.000000 23 H 1.868779 0.962579 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 2.400681 -0.988295 -1.507354 2 6 0 1.995376 -1.465521 -0.616683 3 1 0 1.506145 -2.394644 -0.907830 4 1 0 2.816487 -1.704587 0.058716 5 6 0 0.989388 -0.556444 0.074881 6 6 0 -0.079679 -0.109685 -0.922985 7 1 0 -0.467486 -1.010579 -1.399575 8 1 0 0.423854 0.461855 -1.705107 9 6 0 -1.276314 0.716047 -0.452595 10 1 0 -1.832652 0.995323 -1.355017 11 6 0 -0.945025 1.974486 0.328878 12 1 0 -0.246827 2.585360 -0.241449 13 1 0 -0.478468 1.740769 1.284064 14 1 0 -1.850280 2.550763 0.513487 15 6 0 0.457065 -1.189305 1.348017 16 1 0 -0.181583 -2.033615 1.092944 17 1 0 -0.139389 -0.489182 1.926811 18 1 0 1.283852 -1.545332 1.962495 19 8 0 1.733074 0.628020 0.573609 20 8 0 2.291384 1.323424 -0.367432 21 8 0 -2.165508 -0.011075 0.395104 22 8 0 -2.670910 -1.130703 -0.326865 23 1 0 -3.583533 -0.862646 -0.474589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9285580 0.9612307 0.7873232 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 613.4862900555 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 = 613.4695629615 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003409 -0.001514 0.000544 Ang= 0.43 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) = -537.185352694 A.U. after 15 cycles NFock= 15 Conv=0.55D-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 -0.000139095 -0.000013416 0.000167418 2 6 -0.000109605 0.000069558 0.000136196 3 1 0.000014358 0.000161898 0.000067913 4 1 -0.000130905 0.000057838 -0.000064817 5 6 -0.000032165 0.000036324 -0.000116447 6 6 0.000020554 -0.000114692 -0.000095662 7 1 -0.000001273 0.000212938 0.000118949 8 1 -0.000021961 -0.000181091 0.000208299 9 6 0.000294832 0.000128724 -0.000028441 10 1 0.000057180 -0.000049599 0.000247322 11 6 -0.000137064 0.000179867 -0.000117205 12 1 -0.000152870 -0.000085789 0.000107426 13 1 -0.000173125 0.000171191 -0.000301527 14 1 0.000125636 -0.000136886 -0.000030468 15 6 -0.000090185 -0.000203371 -0.000300053 16 1 0.000114671 0.000120214 0.000022050 17 1 0.000005922 -0.000123226 -0.000111398 18 1 -0.000155749 0.000110026 -0.000069894 19 8 0.000107255 -0.000209551 -0.000039735 20 8 0.000130325 0.000042081 0.000026338 21 8 0.000239742 -0.000280979 0.000065053 22 8 -0.000376358 0.000214745 -0.000002223 23 1 0.000409883 -0.000106806 0.000110905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409883 RMS 0.000152778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000702221 RMS 0.000187775 Search for a local minimum. Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.31D-05 DEPred=-2.36D-05 R=-5.57D-01 Trust test=-5.57D-01 RLast= 9.71D-02 DXMaxT set to 2.48D-01 ITU= -1 1 0 0 1 0 Eigenvalues --- 0.00260 0.00353 0.00371 0.00390 0.00437 Eigenvalues --- 0.00618 0.00920 0.01170 0.03101 0.04045 Eigenvalues --- 0.04141 0.04644 0.04894 0.05532 0.05550 Eigenvalues --- 0.05582 0.05730 0.05735 0.05781 0.06395 Eigenvalues --- 0.07727 0.08135 0.09543 0.13048 0.14484 Eigenvalues --- 0.15970 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16093 0.16161 0.17019 Eigenvalues --- 0.17647 0.18429 0.21298 0.23143 0.25511 Eigenvalues --- 0.26651 0.28296 0.28684 0.29540 0.29628 Eigenvalues --- 0.32132 0.33138 0.33509 0.33854 0.34092 Eigenvalues --- 0.34174 0.34193 0.34202 0.34237 0.34275 Eigenvalues --- 0.34309 0.34382 0.34607 0.35020 0.38437 Eigenvalues --- 0.41686 0.50206 0.58782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.08001477D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38259 0.59803 0.02755 -0.00817 Iteration 1 RMS(Cart)= 0.01987365 RMS(Int)= 0.00008409 Iteration 2 RMS(Cart)= 0.00014398 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05738 -0.00019 -0.00061 0.00026 -0.00035 2.05703 R2 2.05918 -0.00016 -0.00058 0.00027 -0.00031 2.05887 R3 2.05931 -0.00015 -0.00059 0.00028 -0.00031 2.05901 R4 2.87629 -0.00055 -0.00075 -0.00056 -0.00131 2.87499 R5 2.88963 -0.00040 -0.00101 0.00022 -0.00079 2.88884 R6 2.86887 -0.00030 -0.00054 -0.00028 -0.00081 2.86806 R7 2.80594 -0.00002 0.00046 -0.00073 -0.00026 2.80568 R8 2.06071 -0.00023 -0.00064 0.00026 -0.00037 2.06033 R9 2.06311 -0.00025 -0.00066 0.00026 -0.00041 2.06270 R10 2.88766 -0.00019 -0.00087 0.00044 -0.00043 2.88723 R11 2.07171 -0.00024 -0.00080 0.00031 -0.00049 2.07121 R12 2.86848 -0.00014 -0.00051 -0.00003 -0.00054 2.86794 R13 2.69772 0.00002 -0.00071 0.00056 -0.00015 2.69757 R14 2.05791 -0.00020 -0.00059 0.00024 -0.00034 2.05757 R15 2.05683 -0.00037 -0.00073 0.00016 -0.00057 2.05627 R16 2.05769 -0.00018 -0.00065 0.00031 -0.00034 2.05734 R17 2.05780 -0.00016 -0.00050 0.00020 -0.00030 2.05750 R18 2.05358 -0.00014 -0.00053 0.00017 -0.00036 2.05322 R19 2.05964 -0.00019 -0.00066 0.00032 -0.00034 2.05930 R20 2.44999 0.00006 -0.00156 0.00145 -0.00011 2.44987 R21 2.69260 -0.00015 0.00010 -0.00029 -0.00020 2.69241 R22 1.81901 -0.00043 -0.00147 0.00089 -0.00058 1.81843 A1 1.89897 0.00008 -0.00015 0.00042 0.00026 1.89923 A2 1.89937 0.00008 0.00014 0.00018 0.00032 1.89969 A3 1.93473 -0.00012 -0.00020 -0.00023 -0.00044 1.93429 A4 1.89319 0.00005 -0.00005 0.00034 0.00029 1.89348 A5 1.91126 -0.00007 -0.00014 -0.00016 -0.00029 1.91097 A6 1.92563 -0.00002 0.00040 -0.00052 -0.00012 1.92551 A7 1.91780 0.00013 0.00011 -0.00036 -0.00024 1.91756 A8 1.94314 0.00007 -0.00033 -0.00018 -0.00051 1.94263 A9 1.87341 -0.00020 -0.00002 -0.00039 -0.00041 1.87300 A10 2.00855 -0.00038 -0.00121 0.00067 -0.00054 2.00800 A11 1.91377 0.00026 0.00117 0.00009 0.00127 1.91504 A12 1.79926 0.00014 0.00041 0.00013 0.00054 1.79980 A13 1.86760 -0.00012 -0.00106 -0.00005 -0.00111 1.86649 A14 1.87339 0.00016 0.00081 -0.00003 0.00078 1.87417 A15 2.09958 -0.00011 0.00045 -0.00024 0.00021 2.09980 A16 1.85815 0.00000 -0.00022 0.00038 0.00015 1.85831 A17 1.87808 0.00001 -0.00072 -0.00015 -0.00087 1.87720 A18 1.87425 0.00007 0.00066 0.00018 0.00083 1.87508 A19 1.85632 -0.00002 0.00003 -0.00002 0.00000 1.85632 A20 2.02146 0.00070 0.00066 0.00069 0.00135 2.02281 A21 1.97722 -0.00051 -0.00079 0.00025 -0.00054 1.97668 A22 1.90005 -0.00039 -0.00059 -0.00038 -0.00097 1.89908 A23 1.87806 0.00022 0.00014 -0.00016 -0.00001 1.87805 A24 1.82606 -0.00002 0.00050 -0.00045 0.00006 1.82612 A25 1.91278 0.00003 0.00009 -0.00006 0.00003 1.91281 A26 1.94694 0.00015 0.00034 -0.00011 0.00022 1.94716 A27 1.92261 -0.00010 -0.00033 -0.00007 -0.00040 1.92221 A28 1.88098 -0.00005 -0.00026 0.00036 0.00011 1.88108 A29 1.90174 0.00001 -0.00004 0.00006 0.00002 1.90176 A30 1.89782 -0.00004 0.00020 -0.00017 0.00003 1.89785 A31 1.90967 -0.00004 -0.00005 -0.00015 -0.00020 1.90947 A32 1.95039 0.00001 0.00007 -0.00014 -0.00007 1.95032 A33 1.92088 0.00004 0.00001 -0.00008 -0.00007 1.92082 A34 1.87799 -0.00001 -0.00034 0.00036 0.00002 1.87802 A35 1.90042 0.00001 -0.00002 0.00016 0.00014 1.90056 A36 1.90343 -0.00001 0.00031 -0.00013 0.00018 1.90360 A37 1.98205 0.00023 0.00230 -0.00276 -0.00045 1.98160 A38 1.89683 0.00012 0.00009 -0.00040 -0.00031 1.89652 A39 1.76729 -0.00006 -0.00010 -0.00073 -0.00083 1.76646 D1 0.93378 0.00020 0.00103 0.00001 0.00103 0.93481 D2 -3.10325 -0.00016 -0.00074 0.00047 -0.00028 -3.10353 D3 -1.14627 -0.00007 -0.00044 0.00032 -0.00012 -1.14639 D4 -1.16158 0.00022 0.00143 -0.00026 0.00117 -1.16041 D5 1.08457 -0.00014 -0.00034 0.00020 -0.00014 1.08443 D6 3.04155 -0.00005 -0.00003 0.00005 0.00002 3.04157 D7 3.03904 0.00020 0.00134 -0.00027 0.00107 3.04010 D8 -0.99800 -0.00015 -0.00043 0.00019 -0.00024 -0.99824 D9 0.95898 -0.00007 -0.00013 0.00005 -0.00008 0.95890 D10 0.90366 0.00008 0.00192 0.00396 0.00588 0.90954 D11 -1.08517 0.00007 0.00230 0.00356 0.00586 -1.07930 D12 3.05088 -0.00010 0.00032 0.00352 0.00384 3.05473 D13 -1.30614 0.00019 0.00324 0.00398 0.00722 -1.29892 D14 2.98822 0.00017 0.00362 0.00358 0.00720 2.99542 D15 0.84108 0.00001 0.00164 0.00354 0.00518 0.84626 D16 2.95882 0.00007 0.00267 0.00333 0.00599 2.96481 D17 0.96999 0.00005 0.00304 0.00293 0.00597 0.97596 D18 -1.17715 -0.00011 0.00106 0.00289 0.00395 -1.17319 D19 -1.21887 0.00000 0.00470 -0.00197 0.00273 -1.21614 D20 2.98624 0.00004 0.00511 -0.00224 0.00287 2.98910 D21 0.86868 0.00001 0.00466 -0.00192 0.00274 0.87142 D22 0.97793 -0.00008 0.00358 -0.00208 0.00151 0.97944 D23 -1.10015 -0.00004 0.00399 -0.00234 0.00165 -1.09850 D24 3.06548 -0.00006 0.00354 -0.00202 0.00152 3.06700 D25 3.06085 0.00013 0.00465 -0.00152 0.00314 3.06399 D26 0.98277 0.00017 0.00505 -0.00178 0.00328 0.98605 D27 -1.13478 0.00015 0.00461 -0.00146 0.00314 -1.13164 D28 1.07897 -0.00002 -0.00401 -0.00275 -0.00676 1.07221 D29 -1.00367 -0.00021 -0.00480 -0.00214 -0.00694 -1.01061 D30 3.13214 0.00003 -0.00420 -0.00305 -0.00726 3.12488 D31 3.04116 0.00033 0.02025 0.00320 0.02345 3.06461 D32 0.92772 0.00041 0.02057 0.00327 0.02384 0.95156 D33 -1.18249 0.00030 0.02000 0.00313 0.02313 -1.15936 D34 -1.09985 0.00009 0.01848 0.00281 0.02129 -1.07856 D35 3.06990 0.00016 0.01880 0.00288 0.02168 3.09157 D36 0.95968 0.00006 0.01823 0.00274 0.02098 0.98066 D37 0.89444 0.00012 0.01819 0.00326 0.02145 0.91589 D38 -1.21900 0.00020 0.01851 0.00333 0.02184 -1.19716 D39 2.95397 0.00009 0.01795 0.00319 0.02114 2.97511 D40 0.93110 0.00016 0.00131 -0.00029 0.00103 0.93212 D41 -1.15057 0.00011 0.00136 -0.00062 0.00074 -1.14983 D42 3.02328 0.00013 0.00112 -0.00029 0.00082 3.02410 D43 -1.15869 0.00001 0.00128 -0.00043 0.00085 -1.15784 D44 3.04283 -0.00004 0.00133 -0.00077 0.00056 3.04339 D45 0.93349 -0.00002 0.00108 -0.00044 0.00065 0.93414 D46 3.12081 -0.00006 0.00113 0.00014 0.00127 3.12208 D47 1.03914 -0.00011 0.00118 -0.00020 0.00098 1.04012 D48 -1.07019 -0.00009 0.00093 0.00013 0.00107 -1.06913 D49 -1.05466 0.00022 -0.00087 0.00086 -0.00001 -1.05467 D50 0.99219 0.00004 -0.00120 0.00087 -0.00033 0.99186 D51 3.01125 -0.00032 -0.00157 0.00015 -0.00142 3.00983 D52 -1.89396 -0.00006 -0.01212 0.00343 -0.00869 -1.90264 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.080183 0.001800 NO RMS Displacement 0.019874 0.001200 NO Predicted change in Energy=-2.625884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.407460 -0.938882 -1.522078 2 6 0 2.006439 -1.436046 -0.640648 3 1 0 1.528686 -2.365621 -0.948326 4 1 0 2.828790 -1.676517 0.032477 5 6 0 0.988742 -0.551125 0.063481 6 6 0 -0.083926 -0.101987 -0.928797 7 1 0 -0.463155 -1.001022 -1.415251 8 1 0 0.413741 0.483086 -1.704338 9 6 0 -1.288897 0.705391 -0.448663 10 1 0 -1.860407 0.970079 -1.345669 11 6 0 -0.972360 1.973979 0.321890 12 1 0 -0.293027 2.594795 -0.260018 13 1 0 -0.490290 1.754761 1.272458 14 1 0 -1.886219 2.533625 0.514048 15 6 0 0.461774 -1.212110 1.323978 16 1 0 -0.163754 -2.061024 1.052862 17 1 0 -0.146470 -0.530274 1.911907 18 1 0 1.291595 -1.566182 1.935167 19 8 0 1.717705 0.633183 0.583452 20 8 0 2.276195 1.345834 -0.344404 21 8 0 -2.155065 -0.033068 0.412828 22 8 0 -2.648818 -1.164709 -0.298184 23 1 0 -3.569288 -0.916492 -0.428924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088535 0.000000 3 H 1.771163 1.089506 0.000000 4 H 1.771515 1.089580 1.768364 0.000000 5 C 2.162663 1.521378 2.146553 2.157139 0.000000 6 C 2.694323 2.496471 2.779377 3.447769 1.528711 7 H 2.873274 2.624529 2.459183 3.659114 2.120627 8 H 2.455631 2.711308 3.151156 3.675986 2.127299 9 C 4.185559 3.934699 4.197565 4.781248 2.651181 10 H 4.678668 4.608578 4.771868 5.558087 3.523835 11 C 4.827852 4.629038 5.167282 5.278127 3.207623 12 H 4.623018 4.656190 5.328990 5.298623 3.412388 13 H 4.843769 4.480500 5.097616 4.932293 2.994373 14 H 5.885558 5.678415 6.148392 6.339442 4.240765 15 C 3.458378 2.509161 2.762653 2.736131 1.517711 16 H 3.807972 2.822819 2.638539 3.185020 2.141708 17 H 4.299043 3.459910 3.788876 3.701122 2.169290 18 H 3.686624 2.676333 3.001641 2.448545 2.150644 19 O 2.716690 2.421466 3.372669 2.621602 1.484703 20 O 2.573728 2.810585 3.833848 3.095482 2.328596 21 O 5.037955 4.516223 4.567665 5.261597 3.205300 22 O 5.207193 4.675716 4.395044 5.511395 3.706633 23 H 6.075936 5.603882 5.325325 6.459561 4.599085 6 7 8 9 10 6 C 0.000000 7 H 1.090282 0.000000 8 H 1.091534 1.747883 0.000000 9 C 1.527856 2.127907 2.127232 0.000000 10 H 2.116363 2.417104 2.353201 1.096040 0.000000 11 C 2.581311 3.482467 2.872218 1.517650 2.139438 12 H 2.786328 3.780662 2.654223 2.144107 2.505000 13 H 2.908293 3.849526 3.360914 2.168227 3.057374 14 H 3.503785 4.270952 3.796810 2.150824 2.429792 15 C 2.570050 2.898866 3.470834 3.143869 4.157101 16 H 2.787681 2.702744 3.795806 3.342689 4.221275 17 H 2.873489 3.375185 3.797099 2.899017 3.974977 18 H 3.498316 3.824115 4.268035 4.183495 5.208802 19 O 2.464396 3.379585 2.637581 3.179644 4.078958 20 O 2.829818 3.762776 2.462212 3.623661 4.272610 21 O 2.468668 2.672333 3.368616 1.427493 2.045835 22 O 2.847055 2.460031 3.751236 2.317176 2.505222 23 H 3.614006 3.260068 4.410218 2.798406 2.705521 11 12 13 14 15 11 C 0.000000 12 H 1.088817 0.000000 13 H 1.088131 1.758708 0.000000 14 H 1.088699 1.772338 1.769303 0.000000 15 C 3.634843 4.191813 3.116312 4.494395 0.000000 16 H 4.179642 4.839113 3.836021 4.936395 1.088780 17 H 3.079209 3.808516 2.397601 3.790542 1.086518 18 H 4.501211 4.964232 3.826612 5.378336 1.089735 19 O 3.017052 2.932986 2.570586 4.074895 2.351776 20 O 3.375148 2.857958 3.230310 4.412876 3.552281 21 O 2.331373 3.290224 2.589744 2.582719 3.011341 22 O 3.611975 4.436788 3.955941 3.862506 3.508481 23 H 3.957597 4.805367 4.417071 3.952875 4.405622 16 17 18 19 20 16 H 0.000000 17 H 1.755407 0.000000 18 H 1.772391 1.772478 0.000000 19 O 3.319486 2.567795 2.616469 0.000000 20 O 4.417282 3.805262 3.826972 1.296418 0.000000 21 O 2.913342 2.555172 4.067852 3.933364 4.702216 22 O 2.967195 3.398346 4.547075 4.803772 5.528175 23 H 3.886296 4.164653 5.444190 5.601669 6.268567 21 22 23 21 O 0.000000 22 O 1.424760 0.000000 23 H 1.867889 0.962273 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 2.410855 -0.957994 -1.508216 2 6 0 2.000339 -1.451214 -0.628945 3 1 0 1.516393 -2.376782 -0.939012 4 1 0 2.816581 -1.698436 0.049152 5 6 0 0.986183 -0.557160 0.068729 6 6 0 -0.076667 -0.099280 -0.930096 7 1 0 -0.460772 -0.995255 -1.418366 8 1 0 0.430624 0.481065 -1.702949 9 6 0 -1.277431 0.718736 -0.457486 10 1 0 -1.841311 0.987888 -1.357986 11 6 0 -0.954500 1.984939 0.314333 12 1 0 -0.266390 2.599556 -0.263831 13 1 0 -0.479979 1.762056 1.267843 14 1 0 -1.864606 2.552566 0.500813 15 6 0 0.446066 -1.212909 1.326392 16 1 0 -0.185165 -2.056523 1.051973 17 1 0 -0.159726 -0.525533 1.910388 18 1 0 1.269162 -1.573825 1.942652 19 8 0 1.722273 0.621071 0.592454 20 8 0 2.292387 1.328384 -0.332411 21 8 0 -2.155038 -0.011759 0.399205 22 8 0 -2.654343 -1.139458 -0.314189 23 1 0 -3.571841 -0.883360 -0.450495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9242532 0.9667936 0.7885380 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 613.7804310066 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 = 613.7637084994 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003358 0.001093 -0.001046 Ang= -0.42 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) = -537.185377242 A.U. after 15 cycles NFock= 15 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 -0.000038621 -0.000037191 0.000072276 2 6 -0.000017818 -0.000056132 -0.000041751 3 1 0.000016904 0.000046938 0.000027347 4 1 -0.000044504 0.000011870 -0.000028946 5 6 0.000119452 0.000075825 0.000057596 6 6 -0.000048090 -0.000020784 -0.000036314 7 1 0.000005688 0.000046169 0.000055892 8 1 -0.000033485 -0.000029873 0.000076283 9 6 0.000125406 0.000067187 -0.000012391 10 1 0.000008461 -0.000028619 0.000060173 11 6 0.000012493 0.000004533 0.000006988 12 1 -0.000027714 -0.000023692 0.000032006 13 1 -0.000030267 -0.000019376 -0.000048591 14 1 0.000039327 -0.000043937 -0.000025488 15 6 -0.000052569 -0.000045208 -0.000043197 16 1 0.000024681 0.000040639 0.000027499 17 1 0.000035700 0.000001687 -0.000034345 18 1 -0.000035679 0.000022411 -0.000044535 19 8 -0.000097262 -0.000159102 -0.000003771 20 8 0.000093440 0.000189949 -0.000069870 21 8 0.000001582 -0.000019105 -0.000051215 22 8 -0.000206237 0.000067592 0.000001889 23 1 0.000149111 -0.000091780 0.000022463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206237 RMS 0.000063353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259425 RMS 0.000048704 Search for a local minimum. Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.45D-05 DEPred=-2.63D-05 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 4.1728D-01 2.1245D-01 Trust test= 9.35D-01 RLast= 7.08D-02 DXMaxT set to 2.48D-01 ITU= 1 -1 1 0 0 1 0 Eigenvalues --- 0.00271 0.00354 0.00376 0.00397 0.00443 Eigenvalues --- 0.00701 0.00945 0.01174 0.03122 0.04019 Eigenvalues --- 0.04064 0.04626 0.04958 0.05516 0.05552 Eigenvalues --- 0.05590 0.05730 0.05737 0.05783 0.06413 Eigenvalues --- 0.07713 0.08193 0.09546 0.13070 0.14309 Eigenvalues --- 0.15981 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16052 0.16117 0.16136 0.17015 Eigenvalues --- 0.17683 0.18440 0.22131 0.23098 0.26555 Eigenvalues --- 0.27007 0.28629 0.29079 0.29627 0.29652 Eigenvalues --- 0.32948 0.33374 0.33819 0.34086 0.34161 Eigenvalues --- 0.34194 0.34201 0.34230 0.34263 0.34293 Eigenvalues --- 0.34335 0.34558 0.34754 0.36525 0.37860 Eigenvalues --- 0.41666 0.52143 0.56802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.60593050D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.66708 0.12958 0.18020 0.01705 0.00610 Iteration 1 RMS(Cart)= 0.00281324 RMS(Int)= 0.00000407 Iteration 2 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 -0.00009 -0.00012 -0.00008 -0.00020 2.05684 R2 2.05887 -0.00006 -0.00012 0.00000 -0.00012 2.05875 R3 2.05901 -0.00005 -0.00012 0.00001 -0.00011 2.05890 R4 2.87499 -0.00005 0.00009 -0.00033 -0.00023 2.87476 R5 2.88884 -0.00007 -0.00010 -0.00013 -0.00023 2.88862 R6 2.86806 -0.00007 0.00004 -0.00027 -0.00023 2.86783 R7 2.80568 0.00000 0.00022 -0.00020 0.00003 2.80571 R8 2.06033 -0.00007 -0.00012 -0.00003 -0.00015 2.06019 R9 2.06270 -0.00008 -0.00011 -0.00008 -0.00019 2.06251 R10 2.88723 -0.00011 -0.00016 -0.00012 -0.00027 2.88696 R11 2.07121 -0.00006 -0.00014 -0.00001 -0.00015 2.07106 R12 2.86794 -0.00009 -0.00003 -0.00019 -0.00022 2.86772 R13 2.69757 0.00003 -0.00021 0.00031 0.00010 2.69767 R14 2.05757 -0.00005 -0.00011 0.00000 -0.00011 2.05746 R15 2.05627 -0.00005 -0.00009 -0.00005 -0.00015 2.05612 R16 2.05734 -0.00006 -0.00013 0.00000 -0.00013 2.05721 R17 2.05750 -0.00005 -0.00009 -0.00002 -0.00011 2.05739 R18 2.05322 -0.00004 -0.00010 0.00001 -0.00009 2.05314 R19 2.05930 -0.00006 -0.00013 0.00000 -0.00013 2.05917 R20 2.44987 0.00019 -0.00053 0.00084 0.00032 2.45019 R21 2.69241 0.00003 0.00009 0.00005 0.00015 2.69255 R22 1.81843 -0.00017 -0.00036 0.00013 -0.00022 1.81821 A1 1.89923 0.00001 -0.00012 0.00022 0.00009 1.89932 A2 1.89969 0.00001 -0.00004 0.00012 0.00008 1.89977 A3 1.93429 0.00000 0.00006 -0.00010 -0.00004 1.93425 A4 1.89348 0.00000 -0.00010 0.00012 0.00002 1.89350 A5 1.91097 -0.00001 0.00003 -0.00013 -0.00010 1.91087 A6 1.92551 -0.00001 0.00017 -0.00022 -0.00005 1.92545 A7 1.91756 0.00002 0.00007 -0.00007 0.00001 1.91756 A8 1.94263 0.00000 0.00001 -0.00020 -0.00019 1.94244 A9 1.87300 0.00003 0.00009 0.00035 0.00043 1.87344 A10 2.00800 -0.00005 -0.00014 -0.00039 -0.00053 2.00748 A11 1.91504 0.00000 0.00000 0.00027 0.00027 1.91530 A12 1.79980 0.00000 -0.00003 0.00012 0.00009 1.79989 A13 1.86649 0.00002 0.00000 -0.00007 -0.00007 1.86642 A14 1.87417 -0.00002 -0.00005 0.00008 0.00003 1.87420 A15 2.09980 -0.00002 0.00021 -0.00030 -0.00009 2.09971 A16 1.85831 0.00001 -0.00014 0.00038 0.00024 1.85855 A17 1.87720 -0.00002 0.00003 -0.00031 -0.00028 1.87692 A18 1.87508 0.00002 -0.00009 0.00031 0.00022 1.87530 A19 1.85632 0.00000 -0.00002 0.00010 0.00008 1.85641 A20 2.02281 -0.00001 -0.00018 0.00039 0.00021 2.02302 A21 1.97668 0.00001 -0.00002 -0.00008 -0.00011 1.97657 A22 1.89908 0.00002 0.00008 -0.00001 0.00007 1.89915 A23 1.87805 -0.00002 -0.00003 -0.00019 -0.00022 1.87784 A24 1.82612 0.00000 0.00018 -0.00024 -0.00006 1.82606 A25 1.91281 0.00003 0.00002 0.00012 0.00014 1.91295 A26 1.94716 -0.00004 0.00004 -0.00019 -0.00015 1.94701 A27 1.92221 -0.00003 0.00000 -0.00018 -0.00018 1.92203 A28 1.88108 0.00001 -0.00012 0.00021 0.00009 1.88118 A29 1.90176 0.00001 -0.00002 0.00007 0.00005 1.90181 A30 1.89785 0.00003 0.00007 -0.00001 0.00006 1.89790 A31 1.90947 0.00003 0.00005 0.00011 0.00016 1.90963 A32 1.95032 -0.00004 0.00005 -0.00027 -0.00022 1.95010 A33 1.92082 -0.00001 0.00000 -0.00007 -0.00008 1.92074 A34 1.87802 0.00001 -0.00011 0.00017 0.00006 1.87807 A35 1.90056 0.00000 -0.00005 0.00010 0.00006 1.90061 A36 1.90360 0.00002 0.00006 -0.00002 0.00003 1.90364 A37 1.98160 0.00026 0.00089 -0.00026 0.00063 1.98223 A38 1.89652 0.00011 0.00012 0.00015 0.00026 1.89678 A39 1.76646 0.00008 0.00019 0.00003 0.00022 1.76668 D1 0.93481 0.00003 0.00002 0.00026 0.00028 0.93509 D2 -3.10353 -0.00002 -0.00009 -0.00047 -0.00056 -3.10409 D3 -1.14639 -0.00001 -0.00008 -0.00023 -0.00030 -1.14669 D4 -1.16041 0.00002 0.00012 0.00013 0.00025 -1.16016 D5 1.08443 -0.00003 0.00001 -0.00060 -0.00059 1.08384 D6 3.04157 -0.00001 0.00003 -0.00036 -0.00033 3.04124 D7 3.04010 0.00003 0.00012 0.00020 0.00032 3.04042 D8 -0.99824 -0.00002 0.00001 -0.00053 -0.00052 -0.99876 D9 0.95890 0.00000 0.00003 -0.00029 -0.00026 0.95864 D10 0.90954 -0.00003 -0.00131 -0.00195 -0.00326 0.90628 D11 -1.07930 -0.00004 -0.00112 -0.00239 -0.00351 -1.08282 D12 3.05473 -0.00005 -0.00111 -0.00267 -0.00378 3.05095 D13 -1.29892 0.00000 -0.00128 -0.00131 -0.00259 -1.30151 D14 2.99542 -0.00002 -0.00109 -0.00175 -0.00284 2.99257 D15 0.84626 -0.00002 -0.00108 -0.00202 -0.00311 0.84315 D16 2.96481 0.00002 -0.00116 -0.00140 -0.00256 2.96225 D17 0.97596 0.00000 -0.00097 -0.00185 -0.00282 0.97315 D18 -1.17319 0.00000 -0.00096 -0.00212 -0.00308 -1.17627 D19 -1.21614 0.00001 0.00060 -0.00061 -0.00001 -1.21615 D20 2.98910 0.00001 0.00068 -0.00072 -0.00005 2.98906 D21 0.87142 0.00002 0.00057 -0.00045 0.00011 0.87153 D22 0.97944 -0.00001 0.00060 -0.00119 -0.00059 0.97885 D23 -1.09850 -0.00001 0.00068 -0.00130 -0.00063 -1.09913 D24 3.06700 0.00000 0.00057 -0.00104 -0.00047 3.06653 D25 3.06399 -0.00002 0.00051 -0.00099 -0.00048 3.06351 D26 0.98605 -0.00003 0.00059 -0.00110 -0.00052 0.98553 D27 -1.13164 -0.00001 0.00048 -0.00084 -0.00036 -1.13200 D28 1.07221 0.00003 0.00114 0.00352 0.00467 1.07688 D29 -1.01061 -0.00001 0.00100 0.00325 0.00425 -1.00636 D30 3.12488 0.00004 0.00118 0.00350 0.00468 3.12957 D31 3.06461 -0.00001 -0.00121 0.00088 -0.00034 3.06427 D32 0.95156 -0.00003 -0.00119 0.00057 -0.00062 0.95094 D33 -1.15936 -0.00002 -0.00127 0.00067 -0.00061 -1.15997 D34 -1.07856 -0.00001 -0.00103 0.00027 -0.00076 -1.07932 D35 3.09157 -0.00003 -0.00101 -0.00003 -0.00104 3.09053 D36 0.98066 -0.00002 -0.00109 0.00006 -0.00103 0.97963 D37 0.91589 0.00001 -0.00122 0.00071 -0.00051 0.91538 D38 -1.19716 -0.00001 -0.00120 0.00041 -0.00079 -1.19795 D39 2.97511 -0.00001 -0.00128 0.00050 -0.00078 2.97432 D40 0.93212 0.00000 0.00004 -0.00041 -0.00037 0.93176 D41 -1.14983 -0.00001 0.00015 -0.00063 -0.00048 -1.15031 D42 3.02410 0.00001 0.00003 -0.00036 -0.00033 3.02377 D43 -1.15784 -0.00001 0.00012 -0.00079 -0.00066 -1.15850 D44 3.04339 -0.00002 0.00023 -0.00101 -0.00078 3.04261 D45 0.93414 -0.00001 0.00012 -0.00075 -0.00063 0.93351 D46 3.12208 0.00000 0.00003 -0.00045 -0.00042 3.12166 D47 1.04012 0.00000 0.00014 -0.00067 -0.00053 1.03959 D48 -1.06913 0.00001 0.00003 -0.00040 -0.00038 -1.06951 D49 -1.05467 0.00000 -0.00027 0.00016 -0.00011 -1.05478 D50 0.99186 -0.00001 -0.00032 0.00012 -0.00021 0.99165 D51 3.00983 0.00000 -0.00016 -0.00010 -0.00025 3.00957 D52 -1.90264 -0.00004 -0.00183 -0.00440 -0.00623 -1.90887 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.009582 0.001800 NO RMS Displacement 0.002813 0.001200 NO Predicted change in Energy=-1.047526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.406771 -0.942945 -1.522699 2 6 0 2.005246 -1.438098 -0.640495 3 1 0 1.525443 -2.367064 -0.946595 4 1 0 2.827347 -1.679274 0.032587 5 6 0 0.989727 -0.550269 0.062852 6 6 0 -0.082658 -0.100703 -0.929353 7 1 0 -0.461430 -0.999452 -1.416514 8 1 0 0.414991 0.485244 -1.704103 9 6 0 -1.288169 0.705350 -0.448807 10 1 0 -1.859312 0.971064 -1.345645 11 6 0 -0.973006 1.972753 0.324025 12 1 0 -0.293283 2.594807 -0.255997 13 1 0 -0.492076 1.752077 1.274745 14 1 0 -1.887344 2.531563 0.515948 15 6 0 0.461672 -1.208999 1.323929 16 1 0 -0.165739 -2.056779 1.053858 17 1 0 -0.144873 -0.525203 1.911252 18 1 0 1.290875 -1.564178 1.935189 19 8 0 1.720821 0.633332 0.581482 20 8 0 2.276221 1.347650 -0.347181 21 8 0 -2.154606 -0.034999 0.410881 22 8 0 -2.647679 -1.165760 -0.302157 23 1 0 -3.569492 -0.920447 -0.427953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088431 0.000000 3 H 1.771087 1.089443 0.000000 4 H 1.771434 1.089521 1.768277 0.000000 5 C 2.162448 1.521255 2.146327 2.156946 0.000000 6 C 2.694196 2.496279 2.778971 3.447513 1.528590 7 H 2.870722 2.622805 2.457407 3.657609 2.120411 8 H 2.457605 2.712824 3.153186 3.677049 2.127143 9 C 4.186013 3.934170 4.195704 4.780758 2.650883 10 H 4.679128 4.608265 4.770629 5.557750 3.523540 11 C 4.830587 4.629707 5.166307 5.278723 3.207206 12 H 4.627149 4.657831 5.329620 5.299942 3.411639 13 H 4.846870 4.481292 5.096279 4.933123 2.994198 14 H 5.887929 5.678717 6.146763 6.339803 4.240344 15 C 3.457959 2.508798 2.761884 2.735899 1.517591 16 H 3.807504 2.822548 2.637838 3.184976 2.141674 17 H 4.298536 3.459452 3.788100 3.700724 2.168993 18 H 3.686210 2.675888 3.000722 2.448242 2.150430 19 O 2.717122 2.421765 3.372768 2.621800 1.484717 20 O 2.577927 2.814223 3.836934 3.100038 2.329225 21 O 5.036790 4.514249 4.563335 5.259905 3.205223 22 O 5.204502 4.673152 4.390146 5.509234 3.707126 23 H 6.075747 5.602753 5.321659 6.458132 4.600478 6 7 8 9 10 6 C 0.000000 7 H 1.090203 0.000000 8 H 1.091433 1.747896 0.000000 9 C 1.527711 2.127511 2.127197 0.000000 10 H 2.116242 2.417028 2.353076 1.095959 0.000000 11 C 2.581258 3.482123 2.872720 1.517534 2.139326 12 H 2.786313 3.780709 2.654980 2.144067 2.505259 13 H 2.908344 3.848990 3.361722 2.167957 3.057084 14 H 3.503513 4.270328 3.796945 2.150539 2.429294 15 C 2.569415 2.899319 3.470103 3.141539 4.155269 16 H 2.786802 2.703352 3.795455 3.338744 4.218250 17 H 2.872822 3.376262 3.795424 2.896768 3.973096 18 H 3.497707 3.824056 4.267523 4.181587 5.207207 19 O 2.464541 3.379376 2.636479 3.181305 4.079856 20 O 2.828596 3.761261 2.459504 3.623224 4.270992 21 O 2.468504 2.671401 3.368477 1.427547 2.045665 22 O 2.847289 2.459499 3.751161 2.317504 2.505276 23 H 3.616821 3.262445 4.413686 2.801443 2.710108 11 12 13 14 15 11 C 0.000000 12 H 1.088761 0.000000 13 H 1.088054 1.758660 0.000000 14 H 1.088631 1.772267 1.769222 0.000000 15 C 3.630654 4.187488 3.111274 4.490268 0.000000 16 H 4.173903 4.834174 3.829187 4.930127 1.088721 17 H 3.073252 3.801770 2.389916 3.785089 1.086473 18 H 4.497876 4.960647 3.822650 5.374981 1.089665 19 O 3.019443 2.933491 2.574707 4.077552 2.351779 20 O 3.376203 2.857632 3.233832 4.413832 3.552696 21 O 2.331264 3.290157 2.589191 2.582578 3.009458 22 O 3.612049 4.437023 3.955632 3.862331 3.509143 23 H 3.959522 4.808339 4.417246 3.954357 4.404842 16 17 18 19 20 16 H 0.000000 17 H 1.755359 0.000000 18 H 1.772322 1.772404 0.000000 19 O 3.319480 2.567354 2.616568 0.000000 20 O 4.417716 3.803918 3.828690 1.296586 0.000000 21 O 2.908024 2.555473 4.066109 3.936331 4.703042 22 O 2.965252 3.401989 4.547160 4.806385 5.528476 23 H 3.882338 4.166067 5.442610 5.605408 6.270817 21 22 23 21 O 0.000000 22 O 1.424838 0.000000 23 H 1.868037 0.962156 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 2.408736 -0.965514 -1.507249 2 6 0 1.997442 -1.455490 -0.626657 3 1 0 1.510685 -2.380369 -0.934152 4 1 0 2.813308 -1.703355 0.051561 5 6 0 0.986273 -0.557040 0.069433 6 6 0 -0.076043 -0.098932 -0.929672 7 1 0 -0.460439 -0.994829 -1.417681 8 1 0 0.431600 0.481094 -1.702389 9 6 0 -1.276670 0.719188 -0.457363 10 1 0 -1.840063 0.988877 -1.357909 11 6 0 -0.954062 1.984766 0.315389 12 1 0 -0.265145 2.599485 -0.261598 13 1 0 -0.480764 1.761047 1.269224 14 1 0 -1.864189 2.552464 0.501147 15 6 0 0.444713 -1.208804 1.328400 16 1 0 -0.189086 -2.051054 1.055953 17 1 0 -0.158757 -0.518411 1.911156 18 1 0 1.266966 -1.570830 1.945011 19 8 0 1.725472 0.620425 0.590535 20 8 0 2.292968 1.328034 -0.335948 21 8 0 -2.155029 -0.011627 0.398375 22 8 0 -2.654594 -1.138799 -0.315825 23 1 0 -3.573307 -0.885007 -0.447354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9240717 0.9667060 0.7885480 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 613.7800067025 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 = 613.7632812421 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000495 -0.000025 0.000294 Ang= 0.07 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) = -537.185377788 A.U. after 13 cycles NFock= 13 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 -0.000000132 -0.000001381 -0.000005055 2 6 0.000034707 0.000009377 0.000002410 3 1 0.000009296 0.000018182 0.000007579 4 1 -0.000003452 0.000001511 -0.000015324 5 6 0.000001597 0.000080356 0.000013238 6 6 -0.000049020 -0.000018899 -0.000023959 7 1 0.000000154 0.000013130 0.000009776 8 1 -0.000018515 -0.000014599 0.000021766 9 6 0.000019556 0.000020696 -0.000062498 10 1 0.000001197 -0.000014252 0.000020570 11 6 0.000006894 -0.000002115 -0.000004767 12 1 -0.000007136 -0.000010689 0.000007536 13 1 0.000010889 -0.000000434 0.000000568 14 1 0.000014999 -0.000008327 0.000000616 15 6 -0.000001015 -0.000023380 0.000025855 16 1 0.000014603 0.000019907 0.000011298 17 1 0.000028029 -0.000026419 0.000009800 18 1 -0.000006855 0.000005024 0.000001495 19 8 -0.000060271 -0.000055972 -0.000036629 20 8 0.000017683 -0.000011960 0.000005256 21 8 -0.000051346 -0.000003913 0.000005093 22 8 -0.000036491 0.000024164 -0.000012147 23 1 0.000074630 -0.000000007 0.000017523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080356 RMS 0.000024726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085080 RMS 0.000021124 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= -5.45D-07 DEPred=-1.05D-06 R= 5.20D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 4.1728D-01 4.2366D-02 Trust test= 5.20D-01 RLast= 1.41D-02 DXMaxT set to 2.48D-01 ITU= 1 1 -1 1 0 0 1 0 Eigenvalues --- 0.00353 0.00362 0.00377 0.00405 0.00481 Eigenvalues --- 0.00783 0.00950 0.01174 0.03127 0.04042 Eigenvalues --- 0.04261 0.04583 0.04977 0.05496 0.05563 Eigenvalues --- 0.05589 0.05736 0.05738 0.05784 0.06497 Eigenvalues --- 0.07781 0.08356 0.09545 0.13090 0.14627 Eigenvalues --- 0.15927 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16071 0.16128 0.16320 0.17022 Eigenvalues --- 0.17679 0.18428 0.22506 0.23424 0.26064 Eigenvalues --- 0.26708 0.28588 0.29384 0.29582 0.30886 Eigenvalues --- 0.32429 0.33397 0.33800 0.34015 0.34135 Eigenvalues --- 0.34170 0.34200 0.34206 0.34241 0.34273 Eigenvalues --- 0.34307 0.34477 0.34791 0.36728 0.37707 Eigenvalues --- 0.41766 0.51908 0.54915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.30329183D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57864 0.30492 0.05631 0.05043 0.00970 Iteration 1 RMS(Cart)= 0.00154085 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05684 0.00000 0.00005 -0.00010 -0.00005 2.05679 R2 2.05875 -0.00002 0.00002 -0.00009 -0.00007 2.05868 R3 2.05890 -0.00001 0.00002 -0.00006 -0.00005 2.05885 R4 2.87476 0.00001 0.00015 -0.00016 -0.00001 2.87474 R5 2.88862 0.00004 0.00008 -0.00007 0.00001 2.88862 R6 2.86783 0.00004 0.00012 -0.00009 0.00003 2.86786 R7 2.80571 -0.00009 0.00005 -0.00024 -0.00019 2.80552 R8 2.06019 -0.00002 0.00003 -0.00010 -0.00007 2.06012 R9 2.06251 -0.00003 0.00005 -0.00016 -0.00011 2.06240 R10 2.88696 -0.00004 0.00007 -0.00024 -0.00016 2.88679 R11 2.07106 -0.00002 0.00003 -0.00010 -0.00007 2.07100 R12 2.86772 -0.00001 0.00009 -0.00017 -0.00008 2.86764 R13 2.69767 0.00000 -0.00011 0.00012 0.00001 2.69769 R14 2.05746 -0.00001 0.00002 -0.00007 -0.00006 2.05740 R15 2.05612 0.00001 0.00004 -0.00007 -0.00003 2.05610 R16 2.05721 -0.00002 0.00002 -0.00008 -0.00006 2.05715 R17 2.05739 -0.00003 0.00002 -0.00010 -0.00007 2.05731 R18 2.05314 -0.00003 0.00001 -0.00007 -0.00006 2.05308 R19 2.05917 -0.00001 0.00002 -0.00007 -0.00005 2.05912 R20 2.45019 0.00000 -0.00030 0.00036 0.00006 2.45025 R21 2.69255 -0.00003 -0.00005 -0.00005 -0.00010 2.69245 R22 1.81821 -0.00007 -0.00001 -0.00013 -0.00014 1.81807 A1 1.89932 0.00000 -0.00008 0.00010 0.00001 1.89934 A2 1.89977 -0.00001 -0.00005 0.00005 0.00000 1.89977 A3 1.93425 0.00000 0.00004 -0.00005 0.00000 1.93425 A4 1.89350 0.00000 -0.00004 0.00004 -0.00001 1.89350 A5 1.91087 0.00000 0.00005 -0.00009 -0.00003 1.91084 A6 1.92545 0.00001 0.00008 -0.00005 0.00003 1.92548 A7 1.91756 -0.00001 0.00002 -0.00001 0.00001 1.91757 A8 1.94244 -0.00001 0.00009 -0.00015 -0.00006 1.94238 A9 1.87344 -0.00001 -0.00014 0.00009 -0.00004 1.87339 A10 2.00748 0.00004 0.00019 -0.00016 0.00004 2.00751 A11 1.91530 0.00000 -0.00015 0.00022 0.00007 1.91538 A12 1.79989 -0.00001 -0.00006 0.00004 -0.00002 1.79988 A13 1.86642 0.00000 0.00005 0.00011 0.00016 1.86658 A14 1.87420 -0.00001 -0.00005 -0.00009 -0.00014 1.87406 A15 2.09971 0.00002 0.00010 -0.00014 -0.00004 2.09966 A16 1.85855 0.00000 -0.00015 0.00023 0.00008 1.85863 A17 1.87692 0.00001 0.00015 -0.00002 0.00013 1.87705 A18 1.87530 -0.00002 -0.00014 -0.00003 -0.00017 1.87513 A19 1.85641 0.00001 -0.00004 0.00011 0.00007 1.85648 A20 2.02302 -0.00006 -0.00017 0.00006 -0.00011 2.02291 A21 1.97657 0.00003 0.00005 -0.00005 0.00001 1.97658 A22 1.89915 0.00002 0.00001 0.00012 0.00013 1.89928 A23 1.87784 -0.00002 0.00008 -0.00019 -0.00010 1.87773 A24 1.82606 0.00002 0.00009 -0.00008 0.00001 1.82607 A25 1.91295 0.00000 -0.00005 0.00008 0.00002 1.91298 A26 1.94701 0.00000 0.00007 -0.00012 -0.00005 1.94696 A27 1.92203 0.00001 0.00009 -0.00010 -0.00001 1.92202 A28 1.88118 0.00000 -0.00008 0.00007 -0.00001 1.88117 A29 1.90181 0.00000 -0.00003 0.00006 0.00003 1.90184 A30 1.89790 0.00000 -0.00001 0.00003 0.00002 1.89792 A31 1.90963 0.00000 -0.00005 0.00011 0.00006 1.90970 A32 1.95010 0.00003 0.00012 -0.00007 0.00005 1.95015 A33 1.92074 0.00000 0.00003 -0.00005 -0.00002 1.92072 A34 1.87807 -0.00001 -0.00006 0.00008 0.00002 1.87809 A35 1.90061 0.00000 -0.00004 0.00003 -0.00001 1.90061 A36 1.90364 -0.00002 0.00000 -0.00010 -0.00010 1.90353 A37 1.98223 0.00001 0.00002 0.00022 0.00023 1.98247 A38 1.89678 -0.00007 -0.00005 0.00000 -0.00005 1.89673 A39 1.76668 -0.00004 0.00000 0.00000 0.00000 1.76668 D1 0.93509 -0.00002 -0.00015 -0.00014 -0.00029 0.93480 D2 -3.10409 0.00002 0.00020 -0.00048 -0.00028 -3.10437 D3 -1.14669 0.00000 0.00010 -0.00046 -0.00036 -1.14705 D4 -1.16016 -0.00002 -0.00011 -0.00018 -0.00028 -1.16045 D5 1.08384 0.00002 0.00024 -0.00051 -0.00028 1.08357 D6 3.04124 0.00000 0.00014 -0.00049 -0.00035 3.04089 D7 3.04042 -0.00002 -0.00013 -0.00014 -0.00027 3.04015 D8 -0.99876 0.00002 0.00021 -0.00047 -0.00026 -0.99902 D9 0.95864 0.00000 0.00011 -0.00045 -0.00034 0.95830 D10 0.90628 0.00001 0.00106 0.00123 0.00229 0.90857 D11 -1.08282 0.00001 0.00123 0.00095 0.00218 -1.08064 D12 3.05095 0.00004 0.00139 0.00119 0.00258 3.05353 D13 -1.30151 0.00001 0.00077 0.00157 0.00233 -1.29918 D14 2.99257 0.00001 0.00094 0.00129 0.00223 2.99480 D15 0.84315 0.00003 0.00110 0.00153 0.00263 0.84578 D16 2.96225 0.00000 0.00082 0.00147 0.00228 2.96453 D17 0.97315 0.00000 0.00099 0.00119 0.00218 0.97532 D18 -1.17627 0.00002 0.00115 0.00143 0.00258 -1.17370 D19 -1.21615 -0.00001 0.00015 -0.00061 -0.00046 -1.21661 D20 2.98906 -0.00002 0.00018 -0.00074 -0.00055 2.98851 D21 0.87153 -0.00001 0.00009 -0.00053 -0.00044 0.87109 D22 0.97885 0.00000 0.00041 -0.00089 -0.00047 0.97838 D23 -1.09913 -0.00001 0.00045 -0.00101 -0.00056 -1.09969 D24 3.06653 0.00000 0.00035 -0.00081 -0.00045 3.06607 D25 3.06351 0.00001 0.00030 -0.00068 -0.00038 3.06313 D26 0.98553 0.00000 0.00033 -0.00080 -0.00047 0.98506 D27 -1.13200 0.00001 0.00024 -0.00060 -0.00036 -1.13235 D28 1.07688 -0.00002 -0.00116 -0.00156 -0.00272 1.07416 D29 -1.00636 0.00000 -0.00103 -0.00172 -0.00274 -1.00910 D30 3.12957 -0.00004 -0.00115 -0.00166 -0.00281 3.12675 D31 3.06427 -0.00002 -0.00056 -0.00070 -0.00127 3.06300 D32 0.95094 -0.00002 -0.00043 -0.00098 -0.00141 0.94953 D33 -1.15997 -0.00002 -0.00046 -0.00089 -0.00135 -1.16132 D34 -1.07932 0.00001 -0.00028 -0.00068 -0.00096 -1.08028 D35 3.09053 0.00000 -0.00015 -0.00095 -0.00110 3.08943 D36 0.97963 0.00000 -0.00017 -0.00086 -0.00104 0.97859 D37 0.91538 0.00000 -0.00045 -0.00044 -0.00088 0.91450 D38 -1.19795 0.00000 -0.00032 -0.00071 -0.00103 -1.19898 D39 2.97432 0.00000 -0.00034 -0.00062 -0.00096 2.97336 D40 0.93176 -0.00001 0.00016 -0.00005 0.00011 0.93186 D41 -1.15031 0.00000 0.00025 -0.00011 0.00014 -1.15018 D42 3.02377 0.00000 0.00015 0.00000 0.00015 3.02393 D43 -1.15850 0.00000 0.00032 -0.00033 -0.00001 -1.15851 D44 3.04261 0.00000 0.00041 -0.00039 0.00002 3.04264 D45 0.93351 0.00000 0.00031 -0.00027 0.00004 0.93355 D46 3.12166 0.00001 0.00018 -0.00013 0.00005 3.12171 D47 1.03959 0.00001 0.00027 -0.00019 0.00008 1.03967 D48 -1.06951 0.00001 0.00017 -0.00007 0.00010 -1.06941 D49 -1.05478 -0.00002 -0.00004 0.00013 0.00009 -1.05470 D50 0.99165 0.00000 -0.00001 0.00012 0.00011 0.99176 D51 3.00957 0.00003 0.00008 0.00013 0.00021 3.00978 D52 -1.90887 0.00001 0.00220 -0.00192 0.00028 -1.90859 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004688 0.001800 NO RMS Displacement 0.001541 0.001200 NO Predicted change in Energy=-3.348489D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.406780 -0.940867 -1.522562 2 6 0 2.005995 -1.436681 -0.640424 3 1 0 1.527485 -2.366247 -0.946597 4 1 0 2.828441 -1.676793 0.032574 5 6 0 0.989242 -0.550378 0.063050 6 6 0 -0.083588 -0.101878 -0.929162 7 1 0 -0.462902 -1.001052 -1.415035 8 1 0 0.413857 0.483004 -1.704767 9 6 0 -1.288393 0.705322 -0.449043 10 1 0 -1.859345 0.971090 -1.345944 11 6 0 -0.972075 1.972675 0.323315 12 1 0 -0.291856 2.593932 -0.256924 13 1 0 -0.491268 1.751851 1.274047 14 1 0 -1.885892 2.532310 0.515129 15 6 0 0.461912 -1.210247 1.323854 16 1 0 -0.164719 -2.058460 1.053489 17 1 0 -0.145134 -0.527345 1.911642 18 1 0 1.291497 -1.564926 1.934841 19 8 0 1.718765 0.633852 0.582168 20 8 0 2.276254 1.347603 -0.345724 21 8 0 -2.155494 -0.033951 0.410912 22 8 0 -2.649318 -1.164603 -0.301674 23 1 0 -3.570795 -0.918540 -0.427914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088406 0.000000 3 H 1.771046 1.089406 0.000000 4 H 1.771394 1.089495 1.768222 0.000000 5 C 2.162421 1.521249 2.146269 2.156941 0.000000 6 C 2.694060 2.496282 2.779069 3.447493 1.528594 7 H 2.872327 2.623976 2.458624 3.658571 2.120510 8 H 2.456085 2.711627 3.151701 3.676044 2.126999 9 C 4.185294 3.934183 4.196577 4.780664 2.650781 10 H 4.678311 4.608251 4.771573 5.557602 3.523432 11 C 4.828318 4.628327 5.165919 5.277033 3.206291 12 H 4.623773 4.655430 5.328135 5.297090 3.410319 13 H 4.844630 4.479761 5.095621 4.931260 2.993106 14 H 5.885761 5.677586 6.146840 6.338324 4.239544 15 C 3.457913 2.508756 2.761653 2.735970 1.517607 16 H 3.807579 2.822756 2.637922 3.185427 2.141706 17 H 4.298491 3.459378 3.787974 3.700579 2.169016 18 H 3.686047 2.675620 3.000081 2.448128 2.150411 19 O 2.717166 2.421640 3.372581 2.621549 1.484617 20 O 2.576641 2.812850 3.835933 3.097579 2.329341 21 O 5.037376 4.515634 4.565825 5.261338 3.205786 22 O 5.206222 4.675545 4.393809 5.511797 3.708020 23 H 6.077019 5.604839 5.325161 6.460435 4.601144 6 7 8 9 10 6 C 0.000000 7 H 1.090168 0.000000 8 H 1.091376 1.747877 0.000000 9 C 1.527626 2.127507 2.126951 0.000000 10 H 2.116195 2.417472 2.352536 1.095924 0.000000 11 C 2.581062 3.481978 2.872811 1.517491 2.139356 12 H 2.786156 3.780791 2.655239 2.144025 2.505314 13 H 2.908031 3.848434 3.361928 2.167872 3.057053 14 H 3.503316 4.270255 3.796898 2.150469 2.429342 15 C 2.569461 2.898371 3.470151 3.142631 4.156234 16 H 2.786700 2.701969 3.794966 3.340469 4.219858 17 H 2.873148 3.375227 3.796273 2.898162 3.974379 18 H 3.497697 3.823289 4.267437 4.182435 5.207949 19 O 2.464527 3.379556 2.637349 3.179859 4.078506 20 O 2.830238 3.763321 2.462327 3.623521 4.271461 21 O 2.468442 2.670998 3.368219 1.427554 2.045569 22 O 2.847121 2.459011 3.750509 2.317424 2.505143 23 H 3.616463 3.261934 4.412724 2.801203 2.709713 11 12 13 14 15 11 C 0.000000 12 H 1.088731 0.000000 13 H 1.088040 1.758619 0.000000 14 H 1.088597 1.772234 1.769195 0.000000 15 C 3.631582 4.187935 3.112082 4.491430 0.000000 16 H 4.175527 4.835089 3.830633 4.932284 1.088682 17 H 3.075177 3.803495 2.391876 3.787080 1.086441 18 H 4.498378 4.960538 3.823076 5.375754 1.089640 19 O 3.016633 2.930629 2.571549 4.074579 2.351697 20 O 3.374904 2.855943 3.232067 4.412263 3.552735 21 O 2.331245 3.290124 2.589158 2.582487 3.011303 22 O 3.611962 4.436914 3.955475 3.862272 3.510580 23 H 3.959396 4.808133 4.417143 3.954313 4.406416 16 17 18 19 20 16 H 0.000000 17 H 1.755313 0.000000 18 H 1.772265 1.772293 0.000000 19 O 3.319367 2.567100 2.616660 0.000000 20 O 4.417851 3.804504 3.827996 1.296618 0.000000 21 O 2.911138 2.556790 4.067922 3.935120 4.703358 22 O 2.967942 3.402323 4.548877 4.805805 5.529410 23 H 3.885270 4.166738 5.444475 5.604430 6.271375 21 22 23 21 O 0.000000 22 O 1.424786 0.000000 23 H 1.867941 0.962083 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 2.408900 -0.963144 -1.507980 2 6 0 1.998540 -1.453996 -0.627470 3 1 0 1.513063 -2.379449 -0.935129 4 1 0 2.814908 -1.700895 0.050454 5 6 0 0.986206 -0.557262 0.069127 6 6 0 -0.076785 -0.100068 -0.929683 7 1 0 -0.461779 -0.996302 -1.416520 8 1 0 0.430465 0.479085 -1.703233 9 6 0 -1.276647 0.719026 -0.457393 10 1 0 -1.840039 0.988924 -1.357834 11 6 0 -0.952804 1.984399 0.315094 12 1 0 -0.263545 2.598475 -0.262112 13 1 0 -0.479432 1.760359 1.268800 14 1 0 -1.862397 2.552825 0.501040 15 6 0 0.445645 -1.210467 1.327796 16 1 0 -0.187382 -2.053136 1.055007 17 1 0 -0.158263 -0.521119 1.911277 18 1 0 1.268427 -1.572079 1.943898 19 8 0 1.723873 0.620780 0.590810 20 8 0 2.293228 1.328029 -0.334853 21 8 0 -2.155453 -0.010936 0.398624 22 8 0 -2.655847 -1.137870 -0.315267 23 1 0 -3.574254 -0.883357 -0.447006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9246315 0.9665320 0.7884719 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 613.7849674023 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 = 613.7682427486 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000132 -0.000044 0.000011 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) = -537.185378044 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 0.000007325 -0.000002476 -0.000009791 2 6 0.000008096 -0.000000125 -0.000012555 3 1 -0.000001834 -0.000005414 -0.000002725 4 1 0.000004480 -0.000001053 -0.000001924 5 6 0.000049445 0.000041096 0.000002944 6 6 -0.000000064 0.000008443 0.000005014 7 1 0.000005811 -0.000007474 -0.000002772 8 1 -0.000000109 0.000009736 -0.000019541 9 6 -0.000006812 0.000009241 -0.000029302 10 1 -0.000004163 -0.000002375 0.000000586 11 6 -0.000015583 0.000003367 0.000006223 12 1 0.000004189 0.000001549 0.000000451 13 1 0.000000658 0.000002688 0.000005017 14 1 -0.000004975 0.000005253 0.000000442 15 6 -0.000002295 0.000001753 0.000016561 16 1 -0.000001710 0.000001215 -0.000002382 17 1 -0.000004323 0.000006717 0.000009400 18 1 0.000003570 -0.000002803 0.000008831 19 8 -0.000006451 -0.000026571 -0.000003930 20 8 -0.000038467 -0.000039499 -0.000004445 21 8 -0.000012706 -0.000001799 0.000038383 22 8 0.000012989 -0.000015235 -0.000010820 23 1 0.000002928 0.000013765 0.000006334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049445 RMS 0.000013951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096360 RMS 0.000015718 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= -2.56D-07 DEPred=-3.35D-07 R= 7.64D-01 Trust test= 7.64D-01 RLast= 9.39D-03 DXMaxT set to 2.48D-01 ITU= 0 1 1 -1 1 0 0 1 0 Eigenvalues --- 0.00346 0.00368 0.00388 0.00470 0.00501 Eigenvalues --- 0.00821 0.00951 0.01175 0.03263 0.04018 Eigenvalues --- 0.04246 0.04577 0.04983 0.05489 0.05567 Eigenvalues --- 0.05588 0.05733 0.05738 0.05788 0.06502 Eigenvalues --- 0.07799 0.08493 0.09545 0.13116 0.14699 Eigenvalues --- 0.15860 0.15994 0.16000 0.16000 0.16001 Eigenvalues --- 0.16033 0.16107 0.16135 0.16349 0.17022 Eigenvalues --- 0.17736 0.18446 0.22635 0.24253 0.25660 Eigenvalues --- 0.26798 0.28663 0.29518 0.29534 0.31058 Eigenvalues --- 0.31906 0.33613 0.33901 0.34097 0.34165 Eigenvalues --- 0.34193 0.34200 0.34237 0.34269 0.34298 Eigenvalues --- 0.34417 0.34713 0.35769 0.37510 0.38920 Eigenvalues --- 0.41702 0.51203 0.56535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.97288505D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.65606 0.24639 0.09495 0.01279 -0.01019 Iteration 1 RMS(Cart)= 0.00054705 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05679 0.00001 0.00005 -0.00003 0.00001 2.05680 R2 2.05868 0.00001 0.00005 -0.00004 0.00000 2.05868 R3 2.05885 0.00000 0.00004 -0.00004 0.00000 2.05885 R4 2.87474 0.00003 0.00004 0.00004 0.00008 2.87483 R5 2.88862 0.00003 0.00004 0.00004 0.00008 2.88870 R6 2.86786 0.00003 0.00002 0.00007 0.00009 2.86795 R7 2.80552 -0.00008 0.00005 -0.00026 -0.00020 2.80532 R8 2.06012 0.00000 0.00005 -0.00005 0.00000 2.06012 R9 2.06240 0.00002 0.00007 -0.00005 0.00002 2.06242 R10 2.88679 0.00003 0.00010 -0.00005 0.00005 2.88684 R11 2.07100 0.00000 0.00005 -0.00005 0.00000 2.07100 R12 2.86764 0.00001 0.00006 -0.00003 0.00003 2.86767 R13 2.69769 0.00001 0.00000 0.00003 0.00003 2.69772 R14 2.05740 0.00000 0.00004 -0.00004 0.00000 2.05740 R15 2.05610 0.00000 0.00004 -0.00003 0.00001 2.05611 R16 2.05715 0.00001 0.00005 -0.00004 0.00001 2.05716 R17 2.05731 0.00000 0.00005 -0.00005 -0.00001 2.05730 R18 2.05308 0.00001 0.00004 -0.00002 0.00002 2.05309 R19 2.05912 0.00001 0.00004 -0.00003 0.00001 2.05913 R20 2.45025 -0.00004 -0.00003 0.00000 -0.00003 2.45023 R21 2.69245 0.00000 0.00002 -0.00005 -0.00004 2.69242 R22 1.81807 0.00000 0.00009 -0.00011 -0.00002 1.81806 A1 1.89934 0.00000 -0.00001 0.00000 -0.00002 1.89932 A2 1.89977 -0.00001 -0.00001 -0.00002 -0.00003 1.89974 A3 1.93425 0.00001 0.00001 0.00004 0.00005 1.93430 A4 1.89350 0.00000 0.00000 -0.00002 -0.00002 1.89348 A5 1.91084 0.00000 0.00002 -0.00003 -0.00001 1.91083 A6 1.92548 0.00000 -0.00001 0.00002 0.00001 1.92549 A7 1.91757 0.00000 0.00000 -0.00001 -0.00001 1.91756 A8 1.94238 0.00001 0.00004 0.00001 0.00006 1.94244 A9 1.87339 0.00000 -0.00002 0.00000 -0.00002 1.87337 A10 2.00751 0.00000 0.00006 -0.00006 0.00000 2.00752 A11 1.91538 0.00000 -0.00008 0.00004 -0.00003 1.91534 A12 1.79988 0.00000 -0.00001 0.00001 0.00000 1.79988 A13 1.86658 -0.00002 -0.00003 -0.00006 -0.00008 1.86650 A14 1.87406 0.00000 0.00003 0.00003 0.00006 1.87412 A15 2.09966 0.00003 0.00002 0.00007 0.00008 2.09975 A16 1.85863 0.00000 -0.00005 0.00001 -0.00004 1.85860 A17 1.87705 0.00000 0.00000 -0.00002 -0.00003 1.87702 A18 1.87513 -0.00001 0.00002 -0.00003 -0.00001 1.87512 A19 1.85648 -0.00001 -0.00003 0.00002 -0.00001 1.85646 A20 2.02291 0.00003 0.00000 0.00010 0.00010 2.02301 A21 1.97658 -0.00001 0.00002 -0.00008 -0.00005 1.97652 A22 1.89928 -0.00001 -0.00004 0.00005 0.00001 1.89928 A23 1.87773 0.00001 0.00005 -0.00007 -0.00002 1.87771 A24 1.82607 -0.00001 -0.00001 -0.00003 -0.00003 1.82604 A25 1.91298 0.00000 -0.00002 0.00004 0.00002 1.91300 A26 1.94696 0.00000 0.00003 -0.00001 0.00001 1.94697 A27 1.92202 0.00000 0.00003 -0.00002 0.00001 1.92203 A28 1.88117 0.00000 0.00000 -0.00002 -0.00002 1.88115 A29 1.90184 0.00000 -0.00001 0.00001 0.00000 1.90183 A30 1.89792 0.00000 -0.00002 0.00000 -0.00002 1.89791 A31 1.90970 -0.00001 -0.00004 0.00002 -0.00002 1.90968 A32 1.95015 0.00000 0.00000 0.00002 0.00003 1.95017 A33 1.92072 0.00001 0.00001 0.00004 0.00005 1.92077 A34 1.87809 0.00000 -0.00001 -0.00001 -0.00002 1.87807 A35 1.90061 0.00000 0.00000 0.00000 0.00000 1.90060 A36 1.90353 -0.00001 0.00003 -0.00008 -0.00005 1.90349 A37 1.98247 -0.00010 -0.00018 -0.00001 -0.00018 1.98228 A38 1.89673 -0.00004 -0.00001 -0.00009 -0.00009 1.89664 A39 1.76668 -0.00003 -0.00001 -0.00006 -0.00007 1.76661 D1 0.93480 0.00000 0.00005 -0.00015 -0.00010 0.93470 D2 -3.10437 0.00000 0.00016 -0.00022 -0.00006 -3.10443 D3 -1.14705 0.00000 0.00016 -0.00020 -0.00004 -1.14709 D4 -1.16045 0.00000 0.00005 -0.00015 -0.00011 -1.16056 D5 1.08357 0.00000 0.00016 -0.00022 -0.00007 1.08350 D6 3.04089 0.00000 0.00015 -0.00020 -0.00005 3.04084 D7 3.04015 0.00000 0.00004 -0.00013 -0.00009 3.04006 D8 -0.99902 0.00000 0.00015 -0.00019 -0.00005 -0.99907 D9 0.95830 0.00000 0.00014 -0.00017 -0.00003 0.95827 D10 0.90857 0.00000 -0.00050 0.00004 -0.00046 0.90812 D11 -1.08064 0.00000 -0.00044 0.00004 -0.00040 -1.08104 D12 3.05353 0.00000 -0.00052 0.00001 -0.00051 3.05302 D13 -1.29918 -0.00001 -0.00061 0.00007 -0.00053 -1.29971 D14 2.99480 0.00000 -0.00055 0.00007 -0.00048 2.99432 D15 0.84578 -0.00001 -0.00062 0.00004 -0.00058 0.84520 D16 2.96453 -0.00001 -0.00058 0.00007 -0.00051 2.96402 D17 0.97532 0.00000 -0.00052 0.00006 -0.00046 0.97486 D18 -1.17370 -0.00001 -0.00059 0.00003 -0.00056 -1.17426 D19 -1.21661 0.00000 0.00008 -0.00031 -0.00023 -1.21684 D20 2.98851 0.00000 0.00010 -0.00032 -0.00022 2.98829 D21 0.87109 0.00000 0.00006 -0.00027 -0.00021 0.87088 D22 0.97838 0.00000 0.00016 -0.00035 -0.00020 0.97818 D23 -1.09969 0.00000 0.00019 -0.00037 -0.00018 -1.09988 D24 3.06607 0.00000 0.00014 -0.00032 -0.00017 3.06590 D25 3.06313 -0.00001 0.00009 -0.00033 -0.00023 3.06290 D26 0.98506 0.00000 0.00012 -0.00034 -0.00022 0.98484 D27 -1.13235 0.00000 0.00007 -0.00029 -0.00021 -1.13257 D28 1.07416 0.00000 0.00060 0.00023 0.00083 1.07499 D29 -1.00910 0.00001 0.00066 0.00022 0.00087 -1.00822 D30 3.12675 0.00001 0.00063 0.00026 0.00089 3.12764 D31 3.06300 0.00001 0.00008 0.00008 0.00016 3.06317 D32 0.94953 0.00000 0.00015 -0.00006 0.00010 0.94962 D33 -1.16132 0.00001 0.00014 -0.00004 0.00010 -1.16121 D34 -1.08028 0.00000 0.00005 0.00003 0.00008 -1.08019 D35 3.08943 0.00000 0.00012 -0.00011 0.00002 3.08945 D36 0.97859 0.00000 0.00011 -0.00009 0.00002 0.97861 D37 0.91450 0.00000 0.00001 0.00002 0.00003 0.91452 D38 -1.19898 -0.00001 0.00008 -0.00012 -0.00004 -1.19902 D39 2.97336 -0.00001 0.00006 -0.00010 -0.00003 2.97333 D40 0.93186 0.00000 -0.00002 -0.00025 -0.00027 0.93159 D41 -1.15018 0.00000 -0.00002 -0.00025 -0.00027 -1.15045 D42 3.02393 0.00000 -0.00004 -0.00022 -0.00026 3.02366 D43 -1.15851 0.00000 0.00005 -0.00038 -0.00033 -1.15884 D44 3.04264 0.00000 0.00005 -0.00038 -0.00033 3.04231 D45 0.93355 0.00000 0.00003 -0.00035 -0.00032 0.93323 D46 3.12171 0.00000 0.00000 -0.00030 -0.00030 3.12141 D47 1.03967 0.00000 0.00000 -0.00030 -0.00030 1.03937 D48 -1.06941 0.00000 -0.00001 -0.00028 -0.00029 -1.06970 D49 -1.05470 0.00001 -0.00001 0.00009 0.00009 -1.05461 D50 0.99176 0.00000 0.00000 0.00003 0.00003 0.99179 D51 3.00978 -0.00001 -0.00002 0.00003 0.00001 3.00980 D52 -1.90859 0.00001 0.00073 0.00088 0.00161 -1.90699 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002830 0.001800 NO RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-6.500827D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.406587 -0.941511 -1.522835 2 6 0 2.005848 -1.437040 -0.640507 3 1 0 1.527069 -2.366560 -0.946402 4 1 0 2.828388 -1.677225 0.032352 5 6 0 0.989404 -0.550370 0.063049 6 6 0 -0.083485 -0.101698 -0.929086 7 1 0 -0.462712 -1.000839 -1.415089 8 1 0 0.413886 0.483330 -1.704643 9 6 0 -1.288416 0.705316 -0.448887 10 1 0 -1.859407 0.971062 -1.345769 11 6 0 -0.972413 1.972652 0.323657 12 1 0 -0.292057 2.594003 -0.256320 13 1 0 -0.491875 1.751810 1.274527 14 1 0 -1.886325 2.532215 0.515242 15 6 0 0.462076 -1.209890 1.324094 16 1 0 -0.165013 -2.057833 1.053960 17 1 0 -0.144524 -0.526668 1.911989 18 1 0 1.291620 -1.564897 1.934957 19 8 0 1.719274 0.633672 0.581799 20 8 0 2.275844 1.347523 -0.346548 21 8 0 -2.155410 -0.034231 0.410967 22 8 0 -2.648883 -1.164869 -0.301846 23 1 0 -3.570028 -0.918282 -0.429411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088413 0.000000 3 H 1.771042 1.089407 0.000000 4 H 1.771383 1.089496 1.768212 0.000000 5 C 2.162504 1.521293 2.146304 2.156990 0.000000 6 C 2.694120 2.496343 2.779170 3.447558 1.528637 7 H 2.871934 2.623744 2.458473 3.658405 2.120484 8 H 2.456437 2.711927 3.152139 3.676272 2.127085 9 C 4.185504 3.934282 4.196534 4.780813 2.650904 10 H 4.678460 4.608313 4.771524 5.557704 3.523528 11 C 4.829029 4.628785 5.166162 5.277552 3.206601 12 H 4.624564 4.655886 5.328472 5.297537 3.410458 13 H 4.845646 4.480484 5.096041 4.932081 2.993643 14 H 5.886393 5.678006 6.147005 6.338856 4.239886 15 C 3.458056 2.508882 2.761748 2.736135 1.517655 16 H 3.807778 2.822984 2.638163 3.185749 2.141735 17 H 4.298636 3.459495 3.788116 3.700679 2.169086 18 H 3.686202 2.675721 3.000055 2.448301 2.150497 19 O 2.717183 2.421571 3.372497 2.621502 1.484510 20 O 2.576901 2.813024 3.836001 3.098060 2.329098 21 O 5.037316 4.515477 4.565398 5.261276 3.205823 22 O 5.205619 4.674964 4.392959 5.511325 3.707815 23 H 6.075857 5.603933 5.324020 6.459795 4.600684 6 7 8 9 10 6 C 0.000000 7 H 1.090168 0.000000 8 H 1.091387 1.747862 0.000000 9 C 1.527652 2.127510 2.126977 0.000000 10 H 2.116209 2.417428 2.352559 1.095924 0.000000 11 C 2.581180 3.482052 2.872962 1.517507 2.139375 12 H 2.786202 3.780841 2.655360 2.144051 2.505479 13 H 2.908296 3.848631 3.362275 2.167899 3.057068 14 H 3.503401 4.270285 3.796945 2.150489 2.429257 15 C 2.569542 2.898631 3.470240 3.142562 4.156201 16 H 2.786680 2.702233 3.795066 3.339996 4.219465 17 H 2.873331 3.375726 3.796306 2.898277 3.974545 18 H 3.497800 3.823434 4.267591 4.182483 5.207996 19 O 2.464444 3.379386 2.637131 3.180196 4.078763 20 O 2.829493 3.762483 2.461329 3.623100 4.270886 21 O 2.468434 2.670962 3.368228 1.427571 2.045570 22 O 2.846933 2.458772 3.750327 2.317343 2.505045 23 H 3.615586 3.260949 4.411610 2.800393 2.708423 11 12 13 14 15 11 C 0.000000 12 H 1.088731 0.000000 13 H 1.088044 1.758609 0.000000 14 H 1.088601 1.772236 1.769191 0.000000 15 C 3.631419 4.187604 3.111936 4.491389 0.000000 16 H 4.174931 4.834517 3.829996 4.931701 1.088678 17 H 3.074866 3.802883 2.391333 3.787023 1.086450 18 H 4.498487 4.960461 3.823292 5.375989 1.089646 19 O 3.017397 2.931005 2.572796 4.075444 2.351652 20 O 3.375076 2.855865 3.232893 4.412463 3.552628 21 O 2.331242 3.290133 2.589021 2.582620 3.011180 22 O 3.611903 4.436870 3.955332 3.862325 3.510523 23 H 3.958815 4.807411 4.416766 3.953878 4.406549 16 17 18 19 20 16 H 0.000000 17 H 1.755306 0.000000 18 H 1.772265 1.772274 0.000000 19 O 3.319288 2.567009 2.616797 0.000000 20 O 4.417653 3.804177 3.828336 1.296605 0.000000 21 O 2.910341 2.557191 4.067862 3.935537 4.703094 22 O 2.967357 3.402966 4.548722 4.805869 5.528748 23 H 3.884983 4.167684 5.444628 5.604268 6.270164 21 22 23 21 O 0.000000 22 O 1.424766 0.000000 23 H 1.867866 0.962074 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 2.408858 -0.963529 -1.507983 2 6 0 1.998534 -1.454109 -0.627297 3 1 0 1.512904 -2.379574 -0.934683 4 1 0 2.814975 -1.700977 0.050554 5 6 0 0.986372 -0.557093 0.069282 6 6 0 -0.076655 -0.099868 -0.929542 7 1 0 -0.461433 -0.996125 -1.416505 8 1 0 0.430520 0.479459 -1.703027 9 6 0 -1.276761 0.718935 -0.457284 10 1 0 -1.840157 0.988724 -1.357755 11 6 0 -0.953417 1.984353 0.315369 12 1 0 -0.264043 2.598574 -0.261546 13 1 0 -0.480359 1.760378 1.269252 14 1 0 -1.863176 2.552621 0.501004 15 6 0 0.445793 -1.209961 1.328176 16 1 0 -0.187585 -2.052430 1.055598 17 1 0 -0.157778 -0.520340 1.911700 18 1 0 1.268525 -1.571796 1.944224 19 8 0 1.724229 0.620851 0.590613 20 8 0 2.292661 1.328236 -0.335494 21 8 0 -2.155448 -0.011363 0.398597 22 8 0 -2.655323 -1.138361 -0.315517 23 1 0 -3.573402 -0.883427 -0.448653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9244563 0.9665835 0.7885198 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 613.7871064788 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 = 613.7703815232 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 -0.000002 -0.000068 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) = -537.185378098 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 -0.000000082 0.000002549 -0.000005850 2 6 -0.000004850 -0.000001733 -0.000001993 3 1 -0.000001815 -0.000005489 -0.000002819 4 1 0.000002210 0.000000990 0.000000871 5 6 0.000015281 0.000028226 0.000007076 6 6 -0.000002731 -0.000002767 0.000000661 7 1 -0.000000404 -0.000003579 -0.000001936 8 1 0.000001750 0.000001779 -0.000006334 9 6 0.000012020 0.000004474 -0.000001928 10 1 -0.000001467 0.000001019 -0.000001717 11 6 -0.000003454 0.000000087 -0.000004309 12 1 0.000002860 0.000002399 -0.000001746 13 1 0.000004255 -0.000002144 0.000003277 14 1 -0.000002959 0.000002564 0.000001770 15 6 0.000001843 -0.000005067 -0.000002229 16 1 -0.000000949 -0.000002398 -0.000000799 17 1 -0.000001471 0.000006519 0.000000314 18 1 0.000005606 0.000000084 0.000002185 19 8 -0.000006162 -0.000004003 -0.000005922 20 8 -0.000004524 -0.000007472 0.000000142 21 8 0.000000027 -0.000001567 0.000017579 22 8 0.000000221 -0.000012188 0.000002040 23 1 -0.000015204 -0.000002284 0.000001669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028226 RMS 0.000006071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023588 RMS 0.000005054 Search for a local minimum. Step number 10 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 10 DE= -5.39D-08 DEPred=-6.50D-08 R= 8.30D-01 Trust test= 8.30D-01 RLast= 2.93D-03 DXMaxT set to 2.48D-01 ITU= 0 0 1 1 -1 1 0 0 1 0 Eigenvalues --- 0.00340 0.00365 0.00390 0.00487 0.00517 Eigenvalues --- 0.00859 0.00935 0.01200 0.03267 0.04011 Eigenvalues --- 0.04333 0.04592 0.05006 0.05486 0.05567 Eigenvalues --- 0.05591 0.05720 0.05741 0.05785 0.06515 Eigenvalues --- 0.07801 0.08481 0.09552 0.13090 0.14787 Eigenvalues --- 0.15819 0.15992 0.16000 0.16000 0.16011 Eigenvalues --- 0.16029 0.16106 0.16113 0.16404 0.17023 Eigenvalues --- 0.17790 0.18416 0.22121 0.24358 0.26548 Eigenvalues --- 0.26811 0.27902 0.29176 0.29575 0.29862 Eigenvalues --- 0.32183 0.33602 0.34093 0.34153 0.34179 Eigenvalues --- 0.34199 0.34230 0.34257 0.34287 0.34339 Eigenvalues --- 0.34375 0.34714 0.35086 0.36851 0.40414 Eigenvalues --- 0.42617 0.52347 0.55620 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.80708 0.11558 0.05218 0.02180 0.00337 Iteration 1 RMS(Cart)= 0.00013748 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05680 0.00000 0.00001 0.00000 0.00001 2.05681 R2 2.05868 0.00001 0.00001 0.00000 0.00001 2.05869 R3 2.05885 0.00000 0.00001 0.00000 0.00001 2.05886 R4 2.87483 0.00000 0.00000 0.00002 0.00001 2.87484 R5 2.88870 0.00000 -0.00001 0.00002 0.00001 2.88871 R6 2.86795 0.00000 -0.00001 0.00003 0.00002 2.86797 R7 2.80532 -0.00002 0.00005 -0.00013 -0.00008 2.80524 R8 2.06012 0.00000 0.00001 0.00000 0.00001 2.06012 R9 2.06242 0.00001 0.00001 0.00001 0.00002 2.06244 R10 2.88684 0.00000 0.00001 0.00000 0.00001 2.88685 R11 2.07100 0.00000 0.00001 -0.00001 0.00001 2.07100 R12 2.86767 0.00000 0.00001 0.00000 0.00001 2.86768 R13 2.69772 0.00002 -0.00001 0.00006 0.00006 2.69777 R14 2.05740 0.00000 0.00001 0.00000 0.00001 2.05741 R15 2.05611 0.00001 0.00001 0.00001 0.00001 2.05612 R16 2.05716 0.00000 0.00001 0.00000 0.00001 2.05717 R17 2.05730 0.00000 0.00001 0.00000 0.00001 2.05731 R18 2.05309 0.00001 0.00000 0.00001 0.00001 2.05311 R19 2.05913 0.00000 0.00001 0.00000 0.00001 2.05914 R20 2.45023 -0.00001 -0.00001 0.00000 -0.00001 2.45022 R21 2.69242 0.00002 0.00001 0.00002 0.00003 2.69245 R22 1.81806 0.00001 0.00002 0.00000 0.00002 1.81807 A1 1.89932 0.00000 0.00000 0.00000 0.00000 1.89932 A2 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A3 1.93430 0.00000 -0.00001 0.00001 0.00000 1.93430 A4 1.89348 0.00000 0.00000 0.00000 0.00000 1.89348 A5 1.91083 0.00000 0.00001 0.00000 0.00001 1.91084 A6 1.92549 0.00000 0.00000 -0.00001 -0.00001 1.92548 A7 1.91756 0.00000 0.00000 -0.00002 -0.00001 1.91754 A8 1.94244 0.00000 0.00000 0.00000 0.00000 1.94244 A9 1.87337 0.00000 0.00000 0.00003 0.00003 1.87340 A10 2.00752 0.00000 0.00001 -0.00004 -0.00003 2.00749 A11 1.91534 0.00000 -0.00001 0.00002 0.00001 1.91536 A12 1.79988 0.00000 0.00000 0.00002 0.00001 1.79989 A13 1.86650 0.00000 0.00001 -0.00001 0.00000 1.86650 A14 1.87412 0.00000 0.00000 0.00001 0.00001 1.87413 A15 2.09975 -0.00002 -0.00001 -0.00003 -0.00004 2.09971 A16 1.85860 0.00000 -0.00001 0.00000 -0.00001 1.85859 A17 1.87702 0.00001 0.00001 0.00002 0.00003 1.87705 A18 1.87512 0.00000 0.00001 0.00000 0.00001 1.87513 A19 1.85646 0.00000 -0.00001 0.00002 0.00001 1.85648 A20 2.02301 -0.00001 -0.00002 0.00000 -0.00002 2.02299 A21 1.97652 0.00001 0.00001 0.00001 0.00002 1.97655 A22 1.89928 0.00000 -0.00001 0.00000 -0.00001 1.89928 A23 1.87771 0.00000 0.00002 0.00000 0.00002 1.87773 A24 1.82604 0.00000 0.00001 -0.00003 -0.00002 1.82601 A25 1.91300 0.00000 -0.00001 0.00002 0.00001 1.91301 A26 1.94697 0.00000 0.00000 -0.00003 -0.00002 1.94695 A27 1.92203 0.00000 0.00001 0.00001 0.00001 1.92204 A28 1.88115 0.00000 0.00000 -0.00001 -0.00001 1.88114 A29 1.90183 0.00000 0.00000 0.00001 0.00000 1.90184 A30 1.89791 0.00000 0.00000 0.00000 0.00000 1.89791 A31 1.90968 0.00000 -0.00001 0.00000 0.00000 1.90968 A32 1.95017 -0.00001 0.00000 -0.00002 -0.00003 1.95015 A33 1.92077 0.00000 -0.00001 0.00002 0.00002 1.92079 A34 1.87807 0.00000 0.00000 0.00000 0.00000 1.87807 A35 1.90060 0.00000 0.00000 0.00001 0.00001 1.90061 A36 1.90349 0.00000 0.00002 -0.00001 0.00000 1.90349 A37 1.98228 -0.00001 0.00000 -0.00007 -0.00006 1.98222 A38 1.89664 0.00002 0.00002 0.00004 0.00005 1.89669 A39 1.76661 0.00001 0.00001 0.00002 0.00003 1.76664 D1 0.93470 0.00000 0.00003 -0.00002 0.00001 0.93471 D2 -3.10443 0.00000 0.00005 -0.00009 -0.00004 -3.10447 D3 -1.14709 0.00000 0.00004 -0.00006 -0.00001 -1.14710 D4 -1.16056 0.00000 0.00003 -0.00003 0.00000 -1.16056 D5 1.08350 0.00000 0.00005 -0.00010 -0.00005 1.08344 D6 3.04084 0.00000 0.00004 -0.00007 -0.00002 3.04081 D7 3.04006 0.00000 0.00003 -0.00003 0.00000 3.04006 D8 -0.99907 0.00000 0.00004 -0.00010 -0.00005 -0.99912 D9 0.95827 0.00000 0.00004 -0.00006 -0.00002 0.95825 D10 0.90812 0.00000 -0.00003 0.00004 0.00001 0.90813 D11 -1.08104 0.00000 -0.00002 0.00004 0.00001 -1.08102 D12 3.05302 0.00000 -0.00002 0.00004 0.00002 3.05305 D13 -1.29971 0.00000 -0.00004 0.00009 0.00005 -1.29965 D14 2.99432 0.00000 -0.00003 0.00009 0.00005 2.99438 D15 0.84520 0.00000 -0.00003 0.00009 0.00006 0.84526 D16 2.96402 0.00000 -0.00003 0.00008 0.00005 2.96407 D17 0.97486 0.00000 -0.00003 0.00008 0.00005 0.97491 D18 -1.17426 0.00000 -0.00003 0.00008 0.00006 -1.17420 D19 -1.21684 0.00000 0.00007 -0.00007 0.00000 -1.21684 D20 2.98829 0.00000 0.00008 -0.00005 0.00002 2.98831 D21 0.87088 0.00000 0.00006 -0.00004 0.00003 0.87090 D22 0.97818 0.00000 0.00008 -0.00012 -0.00004 0.97814 D23 -1.09988 0.00000 0.00009 -0.00011 -0.00002 -1.09990 D24 3.06590 0.00000 0.00008 -0.00009 -0.00002 3.06588 D25 3.06290 0.00000 0.00008 -0.00011 -0.00003 3.06287 D26 0.98484 0.00000 0.00008 -0.00010 -0.00002 0.98483 D27 -1.13257 0.00000 0.00007 -0.00008 -0.00001 -1.13258 D28 1.07499 0.00000 -0.00004 -0.00010 -0.00014 1.07484 D29 -1.00822 0.00000 -0.00004 -0.00011 -0.00015 -1.00837 D30 3.12764 0.00000 -0.00005 -0.00008 -0.00013 3.12751 D31 3.06317 0.00000 0.00000 -0.00003 -0.00003 3.06314 D32 0.94962 0.00000 0.00003 -0.00004 -0.00002 0.94961 D33 -1.16121 0.00000 0.00002 -0.00001 0.00001 -1.16120 D34 -1.08019 0.00000 0.00001 -0.00004 -0.00003 -1.08022 D35 3.08945 0.00000 0.00004 -0.00005 -0.00002 3.08943 D36 0.97861 0.00000 0.00003 -0.00002 0.00001 0.97862 D37 0.91452 0.00000 0.00000 -0.00002 -0.00002 0.91450 D38 -1.19902 0.00000 0.00003 -0.00004 -0.00001 -1.19903 D39 2.97333 0.00000 0.00003 -0.00001 0.00002 2.97335 D40 0.93159 0.00000 0.00005 -0.00013 -0.00008 0.93151 D41 -1.15045 0.00000 0.00005 -0.00011 -0.00006 -1.15051 D42 3.02366 0.00000 0.00004 -0.00010 -0.00006 3.02361 D43 -1.15884 0.00000 0.00008 -0.00015 -0.00007 -1.15892 D44 3.04231 0.00000 0.00008 -0.00013 -0.00005 3.04225 D45 0.93323 0.00000 0.00007 -0.00012 -0.00005 0.93318 D46 3.12141 0.00000 0.00006 -0.00014 -0.00008 3.12133 D47 1.03937 0.00000 0.00006 -0.00012 -0.00006 1.03932 D48 -1.06970 0.00000 0.00005 -0.00011 -0.00006 -1.06976 D49 -1.05461 -0.00001 -0.00002 -0.00019 -0.00021 -1.05482 D50 0.99179 0.00000 -0.00001 -0.00016 -0.00017 0.99162 D51 3.00980 0.00000 -0.00001 -0.00017 -0.00018 3.00962 D52 -1.90699 0.00000 -0.00015 -0.00028 -0.00043 -1.90741 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000872 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-6.719246D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0894 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5213 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5286 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5177 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4845 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0902 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0914 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5277 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0959 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5175 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4276 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0887 -DE/DX = 0.0 ! ! R15 R(11,13) 1.088 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0886 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0887 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0865 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2966 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4248 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9621 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8231 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8473 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8274 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4884 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.4824 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3225 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.868 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.2938 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.3364 -DE/DX = 0.0 ! ! A10 A(6,5,15) 115.0223 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.7411 -DE/DX = 0.0 ! ! A12 A(15,5,19) 103.1254 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.9425 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.3791 -DE/DX = 0.0 ! ! A15 A(5,6,9) 120.3067 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.4898 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.5455 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.4366 -DE/DX = 0.0 ! ! A19 A(6,9,10) 106.3676 -DE/DX = 0.0 ! ! A20 A(6,9,11) 115.9101 -DE/DX = 0.0 ! ! A21 A(6,9,21) 113.2464 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.8209 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.5851 -DE/DX = 0.0 ! ! A24 A(11,9,21) 104.6241 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.6065 -DE/DX = 0.0 ! ! A26 A(9,11,13) 111.5531 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.1241 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.7819 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.967 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.7421 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.4168 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.7367 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.0522 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.6056 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.8965 -DE/DX = 0.0 ! ! A36 A(17,15,18) 109.0617 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.5764 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.6694 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.219 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.5544 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -177.8705 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -65.7233 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.4951 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.0799 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 174.2272 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 174.1826 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.2424 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.9049 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 52.0312 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -61.939 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 174.9253 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -74.4677 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 171.5622 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 48.4264 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 169.8258 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 55.8556 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -67.2801 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -69.7199 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 171.2162 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 49.8976 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.0456 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.0182 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.6631 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 175.4912 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 56.4274 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -64.8913 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 61.5922 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -57.7669 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 179.2006 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 175.5065 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 54.4093 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -66.5326 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -61.8904 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 177.0124 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 56.0705 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 52.3983 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -68.6988 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 170.3592 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 53.3761 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -65.9159 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 173.2431 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -66.3967 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 174.3113 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 53.4703 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 178.8438 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 59.5518 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -61.2892 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -60.4247 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 56.8253 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 172.4488 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) -109.2622 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.406587 -0.941511 -1.522835 2 6 0 2.005848 -1.437040 -0.640507 3 1 0 1.527069 -2.366560 -0.946402 4 1 0 2.828388 -1.677225 0.032352 5 6 0 0.989404 -0.550370 0.063049 6 6 0 -0.083485 -0.101698 -0.929086 7 1 0 -0.462712 -1.000839 -1.415089 8 1 0 0.413886 0.483330 -1.704643 9 6 0 -1.288416 0.705316 -0.448887 10 1 0 -1.859407 0.971062 -1.345769 11 6 0 -0.972413 1.972652 0.323657 12 1 0 -0.292057 2.594003 -0.256320 13 1 0 -0.491875 1.751810 1.274527 14 1 0 -1.886325 2.532215 0.515242 15 6 0 0.462076 -1.209890 1.324094 16 1 0 -0.165013 -2.057833 1.053960 17 1 0 -0.144524 -0.526668 1.911989 18 1 0 1.291620 -1.564897 1.934957 19 8 0 1.719274 0.633672 0.581799 20 8 0 2.275844 1.347523 -0.346548 21 8 0 -2.155410 -0.034231 0.410967 22 8 0 -2.648883 -1.164869 -0.301846 23 1 0 -3.570028 -0.918282 -0.429411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088413 0.000000 3 H 1.771042 1.089407 0.000000 4 H 1.771383 1.089496 1.768212 0.000000 5 C 2.162504 1.521293 2.146304 2.156990 0.000000 6 C 2.694120 2.496343 2.779170 3.447558 1.528637 7 H 2.871934 2.623744 2.458473 3.658405 2.120484 8 H 2.456437 2.711927 3.152139 3.676272 2.127085 9 C 4.185504 3.934282 4.196534 4.780813 2.650904 10 H 4.678460 4.608313 4.771524 5.557704 3.523528 11 C 4.829029 4.628785 5.166162 5.277552 3.206601 12 H 4.624564 4.655886 5.328472 5.297537 3.410458 13 H 4.845646 4.480484 5.096041 4.932081 2.993643 14 H 5.886393 5.678006 6.147005 6.338856 4.239886 15 C 3.458056 2.508882 2.761748 2.736135 1.517655 16 H 3.807778 2.822984 2.638163 3.185749 2.141735 17 H 4.298636 3.459495 3.788116 3.700679 2.169086 18 H 3.686202 2.675721 3.000055 2.448301 2.150497 19 O 2.717183 2.421571 3.372497 2.621502 1.484510 20 O 2.576901 2.813024 3.836001 3.098060 2.329098 21 O 5.037316 4.515477 4.565398 5.261276 3.205823 22 O 5.205619 4.674964 4.392959 5.511325 3.707815 23 H 6.075857 5.603933 5.324020 6.459795 4.600684 6 7 8 9 10 6 C 0.000000 7 H 1.090168 0.000000 8 H 1.091387 1.747862 0.000000 9 C 1.527652 2.127510 2.126977 0.000000 10 H 2.116209 2.417428 2.352559 1.095924 0.000000 11 C 2.581180 3.482052 2.872962 1.517507 2.139375 12 H 2.786202 3.780841 2.655360 2.144051 2.505479 13 H 2.908296 3.848631 3.362275 2.167899 3.057068 14 H 3.503401 4.270285 3.796945 2.150489 2.429257 15 C 2.569542 2.898631 3.470240 3.142562 4.156201 16 H 2.786680 2.702233 3.795066 3.339996 4.219465 17 H 2.873331 3.375726 3.796306 2.898277 3.974545 18 H 3.497800 3.823434 4.267591 4.182483 5.207996 19 O 2.464444 3.379386 2.637131 3.180196 4.078763 20 O 2.829493 3.762483 2.461329 3.623100 4.270886 21 O 2.468434 2.670962 3.368228 1.427571 2.045570 22 O 2.846933 2.458772 3.750327 2.317343 2.505045 23 H 3.615586 3.260949 4.411610 2.800393 2.708423 11 12 13 14 15 11 C 0.000000 12 H 1.088731 0.000000 13 H 1.088044 1.758609 0.000000 14 H 1.088601 1.772236 1.769191 0.000000 15 C 3.631419 4.187604 3.111936 4.491389 0.000000 16 H 4.174931 4.834517 3.829996 4.931701 1.088678 17 H 3.074866 3.802883 2.391333 3.787023 1.086450 18 H 4.498487 4.960461 3.823292 5.375989 1.089646 19 O 3.017397 2.931005 2.572796 4.075444 2.351652 20 O 3.375076 2.855865 3.232893 4.412463 3.552628 21 O 2.331242 3.290133 2.589021 2.582620 3.011180 22 O 3.611903 4.436870 3.955332 3.862325 3.510523 23 H 3.958815 4.807411 4.416766 3.953878 4.406549 16 17 18 19 20 16 H 0.000000 17 H 1.755306 0.000000 18 H 1.772265 1.772274 0.000000 19 O 3.319288 2.567009 2.616797 0.000000 20 O 4.417653 3.804177 3.828336 1.296605 0.000000 21 O 2.910341 2.557191 4.067862 3.935537 4.703094 22 O 2.967357 3.402966 4.548722 4.805869 5.528748 23 H 3.884983 4.167684 5.444628 5.604268 6.270164 21 22 23 21 O 0.000000 22 O 1.424766 0.000000 23 H 1.867866 0.962074 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 2.408858 -0.963529 -1.507983 2 6 0 1.998534 -1.454109 -0.627297 3 1 0 1.512904 -2.379574 -0.934683 4 1 0 2.814975 -1.700977 0.050554 5 6 0 0.986372 -0.557093 0.069282 6 6 0 -0.076655 -0.099868 -0.929542 7 1 0 -0.461433 -0.996125 -1.416505 8 1 0 0.430520 0.479459 -1.703027 9 6 0 -1.276761 0.718935 -0.457284 10 1 0 -1.840157 0.988724 -1.357755 11 6 0 -0.953417 1.984353 0.315369 12 1 0 -0.264043 2.598574 -0.261546 13 1 0 -0.480359 1.760378 1.269252 14 1 0 -1.863176 2.552621 0.501004 15 6 0 0.445793 -1.209961 1.328176 16 1 0 -0.187585 -2.052430 1.055598 17 1 0 -0.157778 -0.520340 1.911700 18 1 0 1.268525 -1.571796 1.944224 19 8 0 1.724229 0.620851 0.590613 20 8 0 2.292661 1.328236 -0.335494 21 8 0 -2.155448 -0.011363 0.398597 22 8 0 -2.655323 -1.138361 -0.315517 23 1 0 -3.573402 -0.883427 -0.448653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9244563 0.9665835 0.7885198 ********************************************************************** 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 -- -19.36509 -19.31706 -19.31691 -19.31555 -10.36170 Alpha occ. eigenvalues -- -10.34980 -10.29136 -10.28313 -10.28052 -10.27917 Alpha occ. eigenvalues -- -1.30178 -1.24229 -1.02780 -0.98943 -0.89058 Alpha occ. eigenvalues -- -0.85809 -0.80286 -0.79768 -0.70817 -0.66874 Alpha occ. eigenvalues -- -0.63166 -0.60262 -0.59966 -0.58326 -0.57825 Alpha occ. eigenvalues -- -0.55451 -0.52701 -0.52322 -0.49943 -0.48752 Alpha occ. eigenvalues -- -0.47982 -0.47379 -0.46885 -0.45996 -0.44293 Alpha occ. eigenvalues -- -0.43607 -0.42178 -0.39451 -0.36355 -0.35849 Alpha occ. eigenvalues -- -0.35179 Alpha virt. eigenvalues -- 0.02638 0.03501 0.03822 0.04022 0.05167 Alpha virt. eigenvalues -- 0.05417 0.05644 0.06130 0.06459 0.07601 Alpha virt. eigenvalues -- 0.07775 0.08239 0.08428 0.09692 0.09994 Alpha virt. eigenvalues -- 0.10472 0.11397 0.11734 0.12062 0.12680 Alpha virt. eigenvalues -- 0.13022 0.13351 0.13648 0.13989 0.14525 Alpha virt. eigenvalues -- 0.14820 0.15088 0.15166 0.15666 0.16062 Alpha virt. eigenvalues -- 0.17105 0.17308 0.17542 0.18146 0.18642 Alpha virt. eigenvalues -- 0.18948 0.19174 0.19419 0.20164 0.21224 Alpha virt. eigenvalues -- 0.21578 0.22204 0.22527 0.23086 0.23325 Alpha virt. eigenvalues -- 0.24139 0.24268 0.24699 0.25418 0.25546 Alpha virt. eigenvalues -- 0.25775 0.26203 0.26819 0.27219 0.27629 Alpha virt. eigenvalues -- 0.28147 0.28660 0.29366 0.29667 0.30281 Alpha virt. eigenvalues -- 0.30557 0.30686 0.31655 0.32049 0.32422 Alpha virt. eigenvalues -- 0.32692 0.33218 0.33703 0.34018 0.34672 Alpha virt. eigenvalues -- 0.34978 0.35682 0.36146 0.36504 0.37621 Alpha virt. eigenvalues -- 0.37667 0.37872 0.38014 0.38395 0.38847 Alpha virt. eigenvalues -- 0.39181 0.39869 0.40056 0.40335 0.41194 Alpha virt. eigenvalues -- 0.41659 0.41753 0.42175 0.42626 0.42958 Alpha virt. eigenvalues -- 0.43346 0.43890 0.44574 0.44883 0.45259 Alpha virt. eigenvalues -- 0.45616 0.46026 0.46865 0.47490 0.47682 Alpha virt. eigenvalues -- 0.47780 0.48158 0.48919 0.49512 0.49875 Alpha virt. eigenvalues -- 0.50253 0.50706 0.51235 0.52002 0.52339 Alpha virt. eigenvalues -- 0.53128 0.53516 0.53748 0.54000 0.54570 Alpha virt. eigenvalues -- 0.55012 0.55402 0.55681 0.56228 0.56805 Alpha virt. eigenvalues -- 0.57870 0.58147 0.58425 0.58905 0.58947 Alpha virt. eigenvalues -- 0.59759 0.60347 0.60854 0.61392 0.61809 Alpha virt. eigenvalues -- 0.62233 0.63124 0.63513 0.63827 0.64348 Alpha virt. eigenvalues -- 0.65289 0.65847 0.67223 0.67465 0.68314 Alpha virt. eigenvalues -- 0.68860 0.69820 0.70503 0.70982 0.72007 Alpha virt. eigenvalues -- 0.72616 0.73288 0.73718 0.74731 0.75109 Alpha virt. eigenvalues -- 0.75500 0.76548 0.77239 0.77431 0.78024 Alpha virt. eigenvalues -- 0.78405 0.79634 0.80001 0.80603 0.80670 Alpha virt. eigenvalues -- 0.81069 0.81537 0.82463 0.82966 0.83226 Alpha virt. eigenvalues -- 0.83899 0.84305 0.85118 0.86289 0.86520 Alpha virt. eigenvalues -- 0.86908 0.87700 0.87812 0.88938 0.89261 Alpha virt. eigenvalues -- 0.89735 0.90619 0.90996 0.91597 0.92062 Alpha virt. eigenvalues -- 0.92433 0.92954 0.93368 0.93715 0.94055 Alpha virt. eigenvalues -- 0.95558 0.96060 0.96859 0.97132 0.97589 Alpha virt. eigenvalues -- 0.97769 0.98610 0.99379 0.99584 0.99857 Alpha virt. eigenvalues -- 1.00002 1.00821 1.01450 1.02321 1.02457 Alpha virt. eigenvalues -- 1.03059 1.03988 1.04359 1.05280 1.06069 Alpha virt. eigenvalues -- 1.06253 1.08117 1.08403 1.09239 1.09369 Alpha virt. eigenvalues -- 1.09920 1.10049 1.10515 1.11331 1.11699 Alpha virt. eigenvalues -- 1.12623 1.13878 1.14231 1.14723 1.15810 Alpha virt. eigenvalues -- 1.15866 1.16765 1.16947 1.17603 1.18670 Alpha virt. eigenvalues -- 1.19415 1.20168 1.20288 1.20864 1.21531 Alpha virt. eigenvalues -- 1.23158 1.23461 1.23746 1.24089 1.24969 Alpha virt. eigenvalues -- 1.25426 1.26263 1.27710 1.28794 1.29291 Alpha virt. eigenvalues -- 1.29869 1.30144 1.31477 1.32016 1.32712 Alpha virt. eigenvalues -- 1.33238 1.33951 1.34342 1.35128 1.36449 Alpha virt. eigenvalues -- 1.36567 1.37546 1.38142 1.39062 1.39654 Alpha virt. eigenvalues -- 1.40918 1.41008 1.41455 1.42162 1.42502 Alpha virt. eigenvalues -- 1.43461 1.44129 1.44609 1.45408 1.46972 Alpha virt. eigenvalues -- 1.48155 1.48749 1.48979 1.49671 1.50336 Alpha virt. eigenvalues -- 1.50810 1.51069 1.52224 1.52610 1.53146 Alpha virt. eigenvalues -- 1.53658 1.54635 1.55624 1.55983 1.57599 Alpha virt. eigenvalues -- 1.57760 1.58034 1.58771 1.58955 1.59447 Alpha virt. eigenvalues -- 1.60406 1.60722 1.61649 1.62342 1.63322 Alpha virt. eigenvalues -- 1.63512 1.64600 1.65334 1.65929 1.66706 Alpha virt. eigenvalues -- 1.66944 1.67673 1.67973 1.68572 1.69039 Alpha virt. eigenvalues -- 1.70241 1.70657 1.71884 1.72450 1.73306 Alpha virt. eigenvalues -- 1.73920 1.74146 1.74962 1.75954 1.76731 Alpha virt. eigenvalues -- 1.77475 1.78118 1.78774 1.79299 1.79786 Alpha virt. eigenvalues -- 1.80700 1.81082 1.82489 1.83083 1.83405 Alpha virt. eigenvalues -- 1.83692 1.84068 1.85920 1.87052 1.87664 Alpha virt. eigenvalues -- 1.87852 1.87928 1.88575 1.89444 1.90390 Alpha virt. eigenvalues -- 1.90871 1.92054 1.93170 1.94185 1.95212 Alpha virt. eigenvalues -- 1.96233 1.97031 1.98383 2.00010 2.00253 Alpha virt. eigenvalues -- 2.00981 2.01184 2.02532 2.03833 2.03872 Alpha virt. eigenvalues -- 2.05099 2.05901 2.07150 2.07587 2.09206 Alpha virt. eigenvalues -- 2.09824 2.10649 2.11230 2.12530 2.13465 Alpha virt. eigenvalues -- 2.13992 2.14356 2.15348 2.17013 2.17133 Alpha virt. eigenvalues -- 2.17663 2.18480 2.19378 2.20483 2.21296 Alpha virt. eigenvalues -- 2.22743 2.23632 2.24320 2.25245 2.25939 Alpha virt. eigenvalues -- 2.26811 2.28366 2.29589 2.29952 2.30856 Alpha virt. eigenvalues -- 2.31225 2.32054 2.32942 2.34677 2.34942 Alpha virt. eigenvalues -- 2.35656 2.36753 2.37781 2.38440 2.39933 Alpha virt. eigenvalues -- 2.40140 2.41705 2.43173 2.44334 2.45009 Alpha virt. eigenvalues -- 2.46166 2.46837 2.48161 2.49138 2.49936 Alpha virt. eigenvalues -- 2.51078 2.52800 2.55033 2.57807 2.58341 Alpha virt. eigenvalues -- 2.59802 2.60840 2.62768 2.63533 2.65231 Alpha virt. eigenvalues -- 2.67396 2.69243 2.69504 2.71614 2.72386 Alpha virt. eigenvalues -- 2.73815 2.75128 2.77095 2.79774 2.80365 Alpha virt. eigenvalues -- 2.82131 2.82590 2.85058 2.85228 2.85977 Alpha virt. eigenvalues -- 2.89752 2.91579 2.93353 2.95972 2.98235 Alpha virt. eigenvalues -- 2.99260 3.00737 3.03055 3.05621 3.06496 Alpha virt. eigenvalues -- 3.07801 3.09859 3.11458 3.13328 3.18215 Alpha virt. eigenvalues -- 3.18847 3.19679 3.22572 3.23393 3.26372 Alpha virt. eigenvalues -- 3.26645 3.28754 3.29300 3.31520 3.32416 Alpha virt. eigenvalues -- 3.34062 3.35688 3.36748 3.37751 3.39412 Alpha virt. eigenvalues -- 3.39970 3.41515 3.43063 3.44970 3.46128 Alpha virt. eigenvalues -- 3.47957 3.48498 3.49656 3.50803 3.51545 Alpha virt. eigenvalues -- 3.52135 3.52572 3.55007 3.55796 3.56188 Alpha virt. eigenvalues -- 3.57317 3.58606 3.60842 3.61037 3.61272 Alpha virt. eigenvalues -- 3.61796 3.63544 3.63809 3.66436 3.67233 Alpha virt. eigenvalues -- 3.67830 3.69027 3.70554 3.70831 3.71355 Alpha virt. eigenvalues -- 3.72436 3.73481 3.74983 3.75649 3.76041 Alpha virt. eigenvalues -- 3.77243 3.78821 3.79776 3.81280 3.82386 Alpha virt. eigenvalues -- 3.83053 3.84761 3.85114 3.86662 3.87725 Alpha virt. eigenvalues -- 3.88029 3.89908 3.90740 3.91741 3.93598 Alpha virt. eigenvalues -- 3.94149 3.95784 3.96211 3.96969 3.99352 Alpha virt. eigenvalues -- 3.99497 4.00191 4.01080 4.01694 4.02784 Alpha virt. eigenvalues -- 4.06144 4.06839 4.07560 4.08532 4.09064 Alpha virt. eigenvalues -- 4.10309 4.10544 4.11313 4.14148 4.15503 Alpha virt. eigenvalues -- 4.16257 4.17185 4.17815 4.18356 4.20088 Alpha virt. eigenvalues -- 4.21140 4.22640 4.23379 4.24061 4.24529 Alpha virt. eigenvalues -- 4.25701 4.26921 4.29474 4.31470 4.32412 Alpha virt. eigenvalues -- 4.35093 4.37101 4.37657 4.39394 4.40905 Alpha virt. eigenvalues -- 4.41413 4.43462 4.44970 4.46183 4.46796 Alpha virt. eigenvalues -- 4.47808 4.49365 4.50739 4.51867 4.55145 Alpha virt. eigenvalues -- 4.55534 4.56582 4.57481 4.58428 4.58784 Alpha virt. eigenvalues -- 4.60143 4.60824 4.62779 4.64630 4.67017 Alpha virt. eigenvalues -- 4.68022 4.69414 4.69713 4.71447 4.71649 Alpha virt. eigenvalues -- 4.72989 4.74569 4.77019 4.78289 4.78874 Alpha virt. eigenvalues -- 4.79178 4.80334 4.81073 4.83355 4.86277 Alpha virt. eigenvalues -- 4.87548 4.88587 4.89035 4.91044 4.91828 Alpha virt. eigenvalues -- 4.92914 4.93771 4.96338 4.98064 5.00483 Alpha virt. eigenvalues -- 5.01638 5.03155 5.05490 5.07782 5.08117 Alpha virt. eigenvalues -- 5.08694 5.09285 5.10565 5.12154 5.13357 Alpha virt. eigenvalues -- 5.14569 5.16114 5.16966 5.18140 5.20373 Alpha virt. eigenvalues -- 5.20784 5.22389 5.23684 5.24270 5.26059 Alpha virt. eigenvalues -- 5.27973 5.29532 5.30063 5.31529 5.32538 Alpha virt. eigenvalues -- 5.33323 5.35825 5.37731 5.39023 5.40541 Alpha virt. eigenvalues -- 5.42944 5.44790 5.45491 5.47764 5.49739 Alpha virt. eigenvalues -- 5.51384 5.53095 5.55564 5.56881 5.57680 Alpha virt. eigenvalues -- 5.60733 5.62725 5.64809 5.66889 5.68459 Alpha virt. eigenvalues -- 5.71432 5.76036 5.81292 5.82212 5.87361 Alpha virt. eigenvalues -- 5.88866 5.90356 5.91777 5.93960 5.94343 Alpha virt. eigenvalues -- 5.96390 5.97926 5.99712 6.01557 6.04290 Alpha virt. eigenvalues -- 6.07632 6.08496 6.09435 6.12834 6.14218 Alpha virt. eigenvalues -- 6.15091 6.19140 6.28076 6.30560 6.33656 Alpha virt. eigenvalues -- 6.33945 6.35086 6.38987 6.39803 6.45148 Alpha virt. eigenvalues -- 6.50462 6.52563 6.53195 6.57434 6.59168 Alpha virt. eigenvalues -- 6.60873 6.63699 6.65900 6.66535 6.69710 Alpha virt. eigenvalues -- 6.70208 6.73525 6.73678 6.75460 6.78530 Alpha virt. eigenvalues -- 6.81313 6.82832 6.83400 6.86854 6.89657 Alpha virt. eigenvalues -- 6.91504 6.93013 6.95896 7.00013 7.01133 Alpha virt. eigenvalues -- 7.03753 7.06382 7.10371 7.11394 7.13676 Alpha virt. eigenvalues -- 7.21764 7.22742 7.24570 7.29302 7.30371 Alpha virt. eigenvalues -- 7.34507 7.37824 7.44670 7.49148 7.54278 Alpha virt. eigenvalues -- 7.63843 7.74583 7.84014 7.85630 8.03770 Alpha virt. eigenvalues -- 8.23049 8.36775 8.44247 13.86665 15.31522 Alpha virt. eigenvalues -- 15.60893 16.26975 17.56887 17.87825 17.99822 Alpha virt. eigenvalues -- 18.39739 18.70775 19.83011 Beta occ. eigenvalues -- -19.35586 -19.31705 -19.31691 -19.29905 -10.36205 Beta occ. eigenvalues -- -10.34981 -10.29116 -10.28292 -10.28050 -10.27918 Beta occ. eigenvalues -- -1.27304 -1.24227 -1.02754 -0.96835 -0.87721 Beta occ. eigenvalues -- -0.85098 -0.80163 -0.79678 -0.70601 -0.66128 Beta occ. eigenvalues -- -0.62675 -0.59999 -0.58997 -0.56783 -0.55889 Beta occ. eigenvalues -- -0.54340 -0.52293 -0.50504 -0.49665 -0.48373 Beta occ. eigenvalues -- -0.47688 -0.47255 -0.46021 -0.45688 -0.44235 Beta occ. eigenvalues -- -0.43111 -0.41203 -0.39401 -0.35778 -0.34030 Beta virt. eigenvalues -- -0.02646 0.02644 0.03516 0.03829 0.04039 Beta virt. eigenvalues -- 0.05174 0.05431 0.05659 0.06155 0.06459 Beta virt. eigenvalues -- 0.07602 0.07796 0.08273 0.08434 0.09708 Beta virt. eigenvalues -- 0.10003 0.10493 0.11417 0.11754 0.12148 Beta virt. eigenvalues -- 0.12714 0.13028 0.13395 0.13734 0.14019 Beta virt. eigenvalues -- 0.14525 0.14840 0.15106 0.15191 0.15695 Beta virt. eigenvalues -- 0.16078 0.17145 0.17431 0.17610 0.18152 Beta virt. eigenvalues -- 0.18651 0.19130 0.19236 0.19547 0.20205 Beta virt. eigenvalues -- 0.21334 0.21601 0.22361 0.22694 0.23146 Beta virt. eigenvalues -- 0.23627 0.24260 0.24340 0.24751 0.25501 Beta virt. eigenvalues -- 0.25621 0.25819 0.26303 0.26825 0.27443 Beta virt. eigenvalues -- 0.27667 0.28210 0.28866 0.29418 0.29808 Beta virt. eigenvalues -- 0.30466 0.30732 0.30910 0.31660 0.32106 Beta virt. eigenvalues -- 0.32477 0.32746 0.33235 0.33728 0.34060 Beta virt. eigenvalues -- 0.34689 0.35076 0.35719 0.36169 0.36513 Beta virt. eigenvalues -- 0.37641 0.37692 0.37912 0.38097 0.38417 Beta virt. eigenvalues -- 0.38856 0.39201 0.39899 0.40108 0.40356 Beta virt. eigenvalues -- 0.41211 0.41663 0.41799 0.42215 0.42644 Beta virt. eigenvalues -- 0.42969 0.43361 0.43941 0.44596 0.44952 Beta virt. eigenvalues -- 0.45267 0.45634 0.46054 0.46872 0.47534 Beta virt. eigenvalues -- 0.47683 0.47808 0.48189 0.48920 0.49524 Beta virt. eigenvalues -- 0.49930 0.50281 0.50730 0.51274 0.52027 Beta virt. eigenvalues -- 0.52367 0.53162 0.53533 0.53777 0.54035 Beta virt. eigenvalues -- 0.54598 0.55034 0.55448 0.55695 0.56232 Beta virt. eigenvalues -- 0.56823 0.57925 0.58185 0.58444 0.58930 Beta virt. eigenvalues -- 0.58956 0.59801 0.60393 0.60967 0.61407 Beta virt. eigenvalues -- 0.61846 0.62235 0.63188 0.63520 0.63849 Beta virt. eigenvalues -- 0.64383 0.65310 0.65969 0.67241 0.67531 Beta virt. eigenvalues -- 0.68346 0.68878 0.69860 0.70570 0.71053 Beta virt. eigenvalues -- 0.72043 0.72702 0.73331 0.73841 0.74969 Beta virt. eigenvalues -- 0.75136 0.75570 0.76582 0.77289 0.77453 Beta virt. eigenvalues -- 0.78082 0.78429 0.79656 0.80036 0.80693 Beta virt. eigenvalues -- 0.80762 0.81142 0.81560 0.82508 0.83085 Beta virt. eigenvalues -- 0.83313 0.83956 0.84438 0.85252 0.86345 Beta virt. eigenvalues -- 0.86559 0.86926 0.87754 0.87846 0.89065 Beta virt. eigenvalues -- 0.89358 0.89751 0.90639 0.91017 0.91626 Beta virt. eigenvalues -- 0.92098 0.92522 0.93001 0.93398 0.93759 Beta virt. eigenvalues -- 0.94210 0.95622 0.96140 0.96968 0.97345 Beta virt. eigenvalues -- 0.97684 0.97848 0.98700 0.99420 0.99652 Beta virt. eigenvalues -- 0.99889 1.00036 1.00875 1.01460 1.02410 Beta virt. eigenvalues -- 1.02499 1.03180 1.04056 1.04451 1.05324 Beta virt. eigenvalues -- 1.06113 1.06340 1.08158 1.08462 1.09341 Beta virt. eigenvalues -- 1.09398 1.09970 1.10096 1.10590 1.11392 Beta virt. eigenvalues -- 1.11753 1.12642 1.13887 1.14256 1.14751 Beta virt. eigenvalues -- 1.15810 1.15930 1.16841 1.17012 1.17662 Beta virt. eigenvalues -- 1.18738 1.19466 1.20187 1.20336 1.20929 Beta virt. eigenvalues -- 1.21550 1.23166 1.23503 1.23819 1.24109 Beta virt. eigenvalues -- 1.25027 1.25475 1.26351 1.27783 1.28940 Beta virt. eigenvalues -- 1.29328 1.29879 1.30165 1.31527 1.32052 Beta virt. eigenvalues -- 1.32754 1.33399 1.34037 1.34391 1.35160 Beta virt. eigenvalues -- 1.36478 1.36650 1.37631 1.38212 1.39105 Beta virt. eigenvalues -- 1.39690 1.40977 1.41141 1.41501 1.42200 Beta virt. eigenvalues -- 1.42578 1.43543 1.44193 1.44739 1.45488 Beta virt. eigenvalues -- 1.47110 1.48365 1.48790 1.49042 1.49704 Beta virt. eigenvalues -- 1.50395 1.50851 1.51103 1.52269 1.52707 Beta virt. eigenvalues -- 1.53237 1.53694 1.54737 1.55730 1.56056 Beta virt. eigenvalues -- 1.57656 1.57834 1.58077 1.58803 1.58989 Beta virt. eigenvalues -- 1.59500 1.60460 1.60820 1.61703 1.62427 Beta virt. eigenvalues -- 1.63369 1.63595 1.64658 1.65499 1.65970 Beta virt. eigenvalues -- 1.66737 1.67001 1.67733 1.68065 1.68613 Beta virt. eigenvalues -- 1.69134 1.70295 1.70705 1.71948 1.72543 Beta virt. eigenvalues -- 1.73399 1.73967 1.74162 1.75036 1.76015 Beta virt. eigenvalues -- 1.76867 1.77545 1.78207 1.78807 1.79357 Beta virt. eigenvalues -- 1.79894 1.80795 1.81158 1.82577 1.83148 Beta virt. eigenvalues -- 1.83469 1.83770 1.84243 1.86012 1.87105 Beta virt. eigenvalues -- 1.87743 1.87904 1.88027 1.88657 1.89521 Beta virt. eigenvalues -- 1.90484 1.91051 1.92095 1.93337 1.94231 Beta virt. eigenvalues -- 1.95351 1.96337 1.97125 1.98485 2.00107 Beta virt. eigenvalues -- 2.00362 2.01122 2.01326 2.02585 2.03955 Beta virt. eigenvalues -- 2.04016 2.05213 2.06056 2.07341 2.07723 Beta virt. eigenvalues -- 2.09307 2.09959 2.10758 2.11360 2.12694 Beta virt. eigenvalues -- 2.13596 2.14284 2.14547 2.15403 2.17146 Beta virt. eigenvalues -- 2.17416 2.17854 2.18768 2.19544 2.20643 Beta virt. eigenvalues -- 2.21556 2.22930 2.23916 2.24482 2.25429 Beta virt. eigenvalues -- 2.26351 2.27214 2.28485 2.29975 2.30160 Beta virt. eigenvalues -- 2.31029 2.31538 2.32356 2.33270 2.35001 Beta virt. eigenvalues -- 2.35269 2.35888 2.37022 2.38148 2.38662 Beta virt. eigenvalues -- 2.40116 2.40483 2.41816 2.43444 2.44670 Beta virt. eigenvalues -- 2.45202 2.46369 2.47182 2.48372 2.49293 Beta virt. eigenvalues -- 2.50360 2.51280 2.52998 2.55349 2.58125 Beta virt. eigenvalues -- 2.58398 2.60031 2.61096 2.62990 2.64106 Beta virt. eigenvalues -- 2.65442 2.67855 2.69372 2.69799 2.71972 Beta virt. eigenvalues -- 2.72858 2.74213 2.75285 2.77203 2.79879 Beta virt. eigenvalues -- 2.80590 2.82236 2.82742 2.85225 2.85548 Beta virt. eigenvalues -- 2.86190 2.89881 2.91767 2.93426 2.96246 Beta virt. eigenvalues -- 2.98328 2.99541 3.00946 3.03196 3.05780 Beta virt. eigenvalues -- 3.06831 3.08108 3.10216 3.11660 3.13557 Beta virt. eigenvalues -- 3.18283 3.19069 3.19766 3.22654 3.23457 Beta virt. eigenvalues -- 3.26607 3.26757 3.29008 3.29454 3.31666 Beta virt. eigenvalues -- 3.32880 3.34766 3.35925 3.36898 3.37833 Beta virt. eigenvalues -- 3.39529 3.40258 3.41564 3.43229 3.45074 Beta virt. eigenvalues -- 3.46299 3.48021 3.48572 3.49764 3.51067 Beta virt. eigenvalues -- 3.51661 3.52192 3.52647 3.55095 3.55835 Beta virt. eigenvalues -- 3.56229 3.57428 3.58638 3.60886 3.61232 Beta virt. eigenvalues -- 3.61318 3.61862 3.63572 3.63985 3.66484 Beta virt. eigenvalues -- 3.67290 3.67902 3.69082 3.70599 3.70911 Beta virt. eigenvalues -- 3.71422 3.72481 3.73531 3.75086 3.75747 Beta virt. eigenvalues -- 3.76133 3.77296 3.78864 3.79818 3.81347 Beta virt. eigenvalues -- 3.82436 3.83103 3.84793 3.85207 3.86711 Beta virt. eigenvalues -- 3.87784 3.88069 3.89975 3.90798 3.91812 Beta virt. eigenvalues -- 3.93658 3.94204 3.95846 3.96343 3.97068 Beta virt. eigenvalues -- 3.99394 3.99556 4.00242 4.01173 4.01731 Beta virt. eigenvalues -- 4.02826 4.06184 4.06900 4.07611 4.08633 Beta virt. eigenvalues -- 4.09141 4.10361 4.10650 4.11378 4.14204 Beta virt. eigenvalues -- 4.15571 4.16297 4.17255 4.17957 4.18396 Beta virt. eigenvalues -- 4.20131 4.21214 4.22718 4.23413 4.24126 Beta virt. eigenvalues -- 4.24597 4.25750 4.26968 4.29531 4.31576 Beta virt. eigenvalues -- 4.32502 4.35169 4.37189 4.37724 4.39447 Beta virt. eigenvalues -- 4.40974 4.41450 4.43509 4.45458 4.46265 Beta virt. eigenvalues -- 4.46892 4.48194 4.49467 4.50976 4.51920 Beta virt. eigenvalues -- 4.55199 4.55560 4.56687 4.57766 4.58513 Beta virt. eigenvalues -- 4.59110 4.60210 4.60905 4.63290 4.64698 Beta virt. eigenvalues -- 4.67218 4.68062 4.69502 4.69776 4.71461 Beta virt. eigenvalues -- 4.72354 4.74198 4.74816 4.77234 4.78347 Beta virt. eigenvalues -- 4.78999 4.79439 4.80444 4.81310 4.83494 Beta virt. eigenvalues -- 4.86588 4.87793 4.88715 4.89344 4.91600 Beta virt. eigenvalues -- 4.92072 4.93235 4.94045 4.96617 4.98430 Beta virt. eigenvalues -- 5.00624 5.01718 5.03237 5.05593 5.07815 Beta virt. eigenvalues -- 5.08229 5.08739 5.09331 5.10603 5.12306 Beta virt. eigenvalues -- 5.13384 5.14627 5.16177 5.17005 5.18391 Beta virt. eigenvalues -- 5.20405 5.20840 5.22474 5.23720 5.24334 Beta virt. eigenvalues -- 5.26100 5.28040 5.29728 5.30108 5.31583 Beta virt. eigenvalues -- 5.32620 5.33408 5.35956 5.37772 5.39122 Beta virt. eigenvalues -- 5.40568 5.42985 5.44858 5.45530 5.47817 Beta virt. eigenvalues -- 5.49774 5.51452 5.53136 5.55583 5.56915 Beta virt. eigenvalues -- 5.57760 5.60858 5.62807 5.64867 5.66960 Beta virt. eigenvalues -- 5.68491 5.71475 5.76079 5.81764 5.82650 Beta virt. eigenvalues -- 5.87430 5.89001 5.90653 5.91934 5.94042 Beta virt. eigenvalues -- 5.94383 5.96466 5.98370 5.99753 6.01672 Beta virt. eigenvalues -- 6.04745 6.07799 6.09735 6.10492 6.13277 Beta virt. eigenvalues -- 6.14631 6.15539 6.19187 6.28847 6.32744 Beta virt. eigenvalues -- 6.33935 6.34227 6.38633 6.40778 6.41290 Beta virt. eigenvalues -- 6.45341 6.50552 6.52793 6.54912 6.58292 Beta virt. eigenvalues -- 6.59282 6.61729 6.64757 6.66514 6.67284 Beta virt. eigenvalues -- 6.69950 6.71707 6.74132 6.74630 6.77217 Beta virt. eigenvalues -- 6.79709 6.81702 6.83259 6.83853 6.90656 Beta virt. eigenvalues -- 6.92300 6.93443 6.94657 6.97089 7.00065 Beta virt. eigenvalues -- 7.01311 7.03916 7.10046 7.11710 7.12881 Beta virt. eigenvalues -- 7.13736 7.22348 7.24116 7.27775 7.30397 Beta virt. eigenvalues -- 7.30955 7.34754 7.40384 7.45951 7.50574 Beta virt. eigenvalues -- 7.56359 7.63860 7.74590 7.84187 7.86632 Beta virt. eigenvalues -- 8.05102 8.23058 8.36902 8.45151 13.89337 Beta virt. eigenvalues -- 15.31529 15.60969 16.28236 17.56875 17.87865 Beta virt. eigenvalues -- 17.99823 18.39782 18.70787 19.83047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.388157 0.489624 0.003370 -0.007413 -0.095061 -0.019072 2 C 0.489624 7.355106 0.471073 0.469631 -0.734816 -0.013043 3 H 0.003370 0.471073 0.368794 0.005128 -0.006961 -0.023079 4 H -0.007413 0.469631 0.005128 0.420941 -0.078163 0.000637 5 C -0.095061 -0.734816 -0.006961 -0.078163 6.920375 -0.552004 6 C -0.019072 -0.013043 -0.023079 0.000637 -0.552004 6.869655 7 H -0.001594 -0.028905 -0.020573 0.005871 -0.183684 0.454978 8 H -0.039027 -0.145917 -0.001425 -0.009237 -0.119311 0.224147 9 C 0.003717 0.022558 0.008170 -0.007030 0.361492 -0.299747 10 H 0.001885 0.011488 0.000689 0.000377 0.013810 -0.174244 11 C -0.000745 -0.001417 0.002114 0.002772 -0.075452 0.062534 12 H 0.000031 0.004353 -0.000259 0.000823 0.010997 0.006459 13 H -0.000688 -0.004827 0.000719 0.000006 -0.011311 -0.052199 14 H -0.000109 0.000449 0.000145 -0.000034 -0.017014 0.006676 15 C 0.000385 -0.211871 -0.038825 -0.033520 -0.916945 -0.082274 16 H -0.006929 -0.067838 -0.008733 -0.003805 -0.039942 0.033297 17 H 0.004544 0.044078 0.001557 -0.003623 -0.050721 -0.095695 18 H 0.001859 -0.052656 -0.007594 -0.013072 -0.162822 0.014356 19 O 0.015187 -0.001326 -0.011881 -0.021595 -0.380222 0.137310 20 O 0.016257 -0.007772 -0.006671 0.005935 -0.097998 -0.013031 21 O 0.000222 0.002129 -0.000767 0.001007 -0.026074 0.072892 22 O -0.000627 -0.001694 0.001325 -0.000449 -0.004058 0.007140 23 H -0.000130 -0.000798 -0.000446 0.000053 0.001817 0.012234 7 8 9 10 11 12 1 H -0.001594 -0.039027 0.003717 0.001885 -0.000745 0.000031 2 C -0.028905 -0.145917 0.022558 0.011488 -0.001417 0.004353 3 H -0.020573 -0.001425 0.008170 0.000689 0.002114 -0.000259 4 H 0.005871 -0.009237 -0.007030 0.000377 0.002772 0.000823 5 C -0.183684 -0.119311 0.361492 0.013810 -0.075452 0.010997 6 C 0.454978 0.224147 -0.299747 -0.174244 0.062534 0.006459 7 H 0.886832 -0.156489 -0.208527 -0.037850 0.025805 0.010931 8 H -0.156489 1.027646 -0.144263 -0.132011 0.044441 -0.027156 9 C -0.208527 -0.144263 6.076346 0.437242 -0.265103 0.023121 10 H -0.037850 -0.132011 0.437242 0.827109 -0.198606 0.011516 11 C 0.025805 0.044441 -0.265103 -0.198606 6.164928 0.377042 12 H 0.010931 -0.027156 0.023121 0.011516 0.377042 0.384501 13 H -0.000334 0.024809 -0.020483 -0.020293 0.341299 -0.026354 14 H -0.001544 0.012013 -0.081225 -0.049025 0.510969 -0.017432 15 C 0.043636 0.064720 -0.080442 -0.000697 -0.019056 -0.002983 16 H -0.012014 0.016608 -0.002477 -0.002316 -0.005899 -0.000760 17 H 0.007076 -0.009409 -0.009349 0.005305 -0.002355 0.001423 18 H 0.004733 0.003422 -0.005263 -0.000485 0.003028 -0.000695 19 O 0.017304 -0.015199 -0.006842 0.001039 0.005468 -0.008195 20 O 0.016290 -0.011333 -0.034910 0.001533 0.013161 -0.010538 21 O 0.029910 -0.002449 -0.091454 -0.184408 0.089528 -0.010958 22 O -0.059074 0.044215 -0.126509 -0.008639 0.005263 0.001336 23 H -0.001075 -0.001837 0.009336 0.020458 -0.007394 0.000285 13 14 15 16 17 18 1 H -0.000688 -0.000109 0.000385 -0.006929 0.004544 0.001859 2 C -0.004827 0.000449 -0.211871 -0.067838 0.044078 -0.052656 3 H 0.000719 0.000145 -0.038825 -0.008733 0.001557 -0.007594 4 H 0.000006 -0.000034 -0.033520 -0.003805 -0.003623 -0.013072 5 C -0.011311 -0.017014 -0.916945 -0.039942 -0.050721 -0.162822 6 C -0.052199 0.006676 -0.082274 0.033297 -0.095695 0.014356 7 H -0.000334 -0.001544 0.043636 -0.012014 0.007076 0.004733 8 H 0.024809 0.012013 0.064720 0.016608 -0.009409 0.003422 9 C -0.020483 -0.081225 -0.080442 -0.002477 -0.009349 -0.005263 10 H -0.020293 -0.049025 -0.000697 -0.002316 0.005305 -0.000485 11 C 0.341299 0.510969 -0.019056 -0.005899 -0.002355 0.003028 12 H -0.026354 -0.017432 -0.002983 -0.000760 0.001423 -0.000695 13 H 0.447648 -0.007915 0.001269 -0.001834 0.001547 -0.002423 14 H -0.007915 0.454536 0.002320 0.000373 -0.001001 0.000505 15 C 0.001269 0.002320 7.138388 0.450323 0.360043 0.535856 16 H -0.001834 0.000373 0.450323 0.436291 -0.056987 -0.001808 17 H 0.001547 -0.001001 0.360043 -0.056987 0.491049 -0.026770 18 H -0.002423 0.000505 0.535856 -0.001808 -0.026770 0.503998 19 O -0.001735 0.004261 0.078585 -0.007515 0.026682 0.034603 20 O 0.012444 0.001253 0.023432 0.001973 -0.006096 -0.003853 21 O 0.019513 0.024167 -0.017230 -0.011013 -0.008314 0.010197 22 O -0.002537 -0.000488 0.024932 -0.006084 0.010053 -0.000645 23 H -0.000880 -0.000722 -0.004962 0.001565 -0.000095 -0.000625 19 20 21 22 23 1 H 0.015187 0.016257 0.000222 -0.000627 -0.000130 2 C -0.001326 -0.007772 0.002129 -0.001694 -0.000798 3 H -0.011881 -0.006671 -0.000767 0.001325 -0.000446 4 H -0.021595 0.005935 0.001007 -0.000449 0.000053 5 C -0.380222 -0.097998 -0.026074 -0.004058 0.001817 6 C 0.137310 -0.013031 0.072892 0.007140 0.012234 7 H 0.017304 0.016290 0.029910 -0.059074 -0.001075 8 H -0.015199 -0.011333 -0.002449 0.044215 -0.001837 9 C -0.006842 -0.034910 -0.091454 -0.126509 0.009336 10 H 0.001039 0.001533 -0.184408 -0.008639 0.020458 11 C 0.005468 0.013161 0.089528 0.005263 -0.007394 12 H -0.008195 -0.010538 -0.010958 0.001336 0.000285 13 H -0.001735 0.012444 0.019513 -0.002537 -0.000880 14 H 0.004261 0.001253 0.024167 -0.000488 -0.000722 15 C 0.078585 0.023432 -0.017230 0.024932 -0.004962 16 H -0.007515 0.001973 -0.011013 -0.006084 0.001565 17 H 0.026682 -0.006096 -0.008314 0.010053 -0.000095 18 H 0.034603 -0.003853 0.010197 -0.000645 -0.000625 19 O 8.794822 -0.331868 0.002958 -0.001959 0.000017 20 O -0.331868 8.882463 0.001716 0.000337 -0.000007 21 O 0.002958 0.001716 8.805858 -0.182644 0.005942 22 O -0.001959 0.000337 -0.182644 8.413400 0.146749 23 H 0.000017 -0.000007 0.005942 0.146749 0.697744 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000736 -0.003378 -0.000620 0.001560 -0.006437 0.002622 2 C -0.003378 0.008425 0.001512 0.004144 -0.014281 0.011248 3 H -0.000620 0.001512 0.001076 -0.004848 0.011201 -0.000650 4 H 0.001560 0.004144 -0.004848 0.007213 -0.018781 0.001146 5 C -0.006437 -0.014281 0.011201 -0.018781 -0.020810 0.036172 6 C 0.002622 0.011248 -0.000650 0.001146 0.036172 0.010132 7 H 0.003506 0.007256 -0.003903 0.001802 -0.022400 -0.003101 8 H -0.001748 0.001368 0.001044 -0.000504 0.015201 -0.008155 9 C -0.000064 -0.001399 0.000013 -0.000281 0.002185 -0.012884 10 H 0.000040 -0.000137 -0.000072 0.000024 -0.000088 -0.002519 11 C 0.000005 0.001262 -0.000064 -0.000009 -0.003356 0.005437 12 H -0.000101 -0.000527 0.000043 -0.000072 0.004649 -0.003731 13 H 0.000110 0.000788 -0.000052 0.000017 -0.001398 0.000605 14 H 0.000011 0.000190 0.000022 0.000002 -0.001737 0.001598 15 C 0.002330 0.002334 -0.003986 0.004707 -0.011253 -0.010029 16 H 0.000164 -0.000823 -0.000586 0.000184 0.002854 -0.001770 17 H -0.000239 -0.001283 0.000663 -0.000397 0.003228 0.001050 18 H 0.000644 0.003648 -0.001100 0.001480 -0.009036 -0.000014 19 O 0.001649 -0.011858 -0.001569 0.008521 0.003385 -0.014136 20 O -0.005111 -0.008425 0.002470 -0.005402 0.031398 -0.008441 21 O 0.000026 0.000450 -0.000046 0.000042 0.001235 -0.000057 22 O 0.000015 0.000132 -0.000024 0.000005 -0.000449 -0.000182 23 H -0.000009 -0.000041 0.000002 0.000000 0.000395 0.000038 7 8 9 10 11 12 1 H 0.003506 -0.001748 -0.000064 0.000040 0.000005 -0.000101 2 C 0.007256 0.001368 -0.001399 -0.000137 0.001262 -0.000527 3 H -0.003903 0.001044 0.000013 -0.000072 -0.000064 0.000043 4 H 0.001802 -0.000504 -0.000281 0.000024 -0.000009 -0.000072 5 C -0.022400 0.015201 0.002185 -0.000088 -0.003356 0.004649 6 C -0.003101 -0.008155 -0.012884 -0.002519 0.005437 -0.003731 7 H 0.040946 -0.012570 -0.012980 -0.002551 0.001743 -0.001133 8 H -0.012570 0.001812 0.001722 0.001045 -0.000403 -0.000111 9 C -0.012980 0.001722 0.028260 0.004385 -0.012346 0.005564 10 H -0.002551 0.001045 0.004385 0.002350 -0.000826 0.001036 11 C 0.001743 -0.000403 -0.012346 -0.000826 0.019109 -0.006525 12 H -0.001133 -0.000111 0.005564 0.001036 -0.006525 0.001905 13 H 0.000651 -0.000653 -0.001415 -0.000358 0.000609 -0.001220 14 H 0.000764 -0.000272 -0.003194 -0.001175 0.001522 -0.003435 15 C 0.002147 -0.001888 -0.000453 0.000185 0.000377 -0.000584 16 H 0.000348 -0.000448 0.000218 0.000124 -0.000130 0.000039 17 H -0.001921 0.000573 0.000788 -0.000046 0.000068 -0.000100 18 H 0.001338 -0.000513 -0.000438 0.000028 0.000185 -0.000074 19 O -0.004828 0.003793 0.006682 0.000523 -0.002560 0.000819 20 O 0.003621 -0.002368 -0.004491 -0.000670 0.001972 -0.003477 21 O -0.000291 0.000319 -0.000913 -0.000956 0.000525 -0.000434 22 O 0.000731 -0.000114 -0.000242 0.000166 -0.000031 -0.000019 23 H -0.000448 0.000051 0.000150 0.000118 -0.000041 0.000032 13 14 15 16 17 18 1 H 0.000110 0.000011 0.002330 0.000164 -0.000239 0.000644 2 C 0.000788 0.000190 0.002334 -0.000823 -0.001283 0.003648 3 H -0.000052 0.000022 -0.003986 -0.000586 0.000663 -0.001100 4 H 0.000017 0.000002 0.004707 0.000184 -0.000397 0.001480 5 C -0.001398 -0.001737 -0.011253 0.002854 0.003228 -0.009036 6 C 0.000605 0.001598 -0.010029 -0.001770 0.001050 -0.000014 7 H 0.000651 0.000764 0.002147 0.000348 -0.001921 0.001338 8 H -0.000653 -0.000272 -0.001888 -0.000448 0.000573 -0.000513 9 C -0.001415 -0.003194 -0.000453 0.000218 0.000788 -0.000438 10 H -0.000358 -0.001175 0.000185 0.000124 -0.000046 0.000028 11 C 0.000609 0.001522 0.000377 -0.000130 0.000068 0.000185 12 H -0.001220 -0.003435 -0.000584 0.000039 -0.000100 -0.000074 13 H 0.000404 0.001110 0.001095 -0.000081 0.000536 0.000009 14 H 0.001110 0.004145 0.000225 -0.000036 0.000088 0.000030 15 C 0.001095 0.000225 0.014399 -0.002115 -0.000906 0.001658 16 H -0.000081 -0.000036 -0.002115 -0.003627 0.003919 0.000823 17 H 0.000536 0.000088 -0.000906 0.003919 -0.001810 -0.002943 18 H 0.000009 0.000030 0.001658 0.000823 -0.002943 0.002824 19 O -0.004490 -0.001067 0.007993 0.000680 -0.001196 0.002517 20 O 0.003007 0.001060 -0.000181 -0.000009 0.000128 -0.000149 21 O 0.000189 0.000301 0.000222 0.000215 -0.000225 -0.000081 22 O 0.000030 0.000013 0.000132 0.000043 -0.000077 0.000017 23 H -0.000012 -0.000052 -0.000172 -0.000003 0.000038 -0.000009 19 20 21 22 23 1 H 0.001649 -0.005111 0.000026 0.000015 -0.000009 2 C -0.011858 -0.008425 0.000450 0.000132 -0.000041 3 H -0.001569 0.002470 -0.000046 -0.000024 0.000002 4 H 0.008521 -0.005402 0.000042 0.000005 0.000000 5 C 0.003385 0.031398 0.001235 -0.000449 0.000395 6 C -0.014136 -0.008441 -0.000057 -0.000182 0.000038 7 H -0.004828 0.003621 -0.000291 0.000731 -0.000448 8 H 0.003793 -0.002368 0.000319 -0.000114 0.000051 9 C 0.006682 -0.004491 -0.000913 -0.000242 0.000150 10 H 0.000523 -0.000670 -0.000956 0.000166 0.000118 11 C -0.002560 0.001972 0.000525 -0.000031 -0.000041 12 H 0.000819 -0.003477 -0.000434 -0.000019 0.000032 13 H -0.004490 0.003007 0.000189 0.000030 -0.000012 14 H -0.001067 0.001060 0.000301 0.000013 -0.000052 15 C 0.007993 -0.000181 0.000222 0.000132 -0.000172 16 H 0.000680 -0.000009 0.000215 0.000043 -0.000003 17 H -0.001196 0.000128 -0.000225 -0.000077 0.000038 18 H 0.002517 -0.000149 -0.000081 0.000017 -0.000009 19 O 0.488090 -0.184123 -0.000620 -0.000063 0.000020 20 O -0.184123 0.876025 0.000031 -0.000003 -0.000013 21 O -0.000620 0.000031 0.000269 -0.000018 -0.000050 22 O -0.000063 -0.000003 -0.000018 0.000262 -0.000209 23 H 0.000020 -0.000013 -0.000050 -0.000209 0.000230 Mulliken charges and spin densities: 1 2 1 H 0.246159 -0.004289 2 C -1.597612 0.000605 3 H 0.264128 0.000527 4 H 0.264759 0.000552 5 C 2.244068 0.001879 6 C -0.577927 0.004381 7 H 0.208297 -0.001272 8 H 0.353040 -0.002819 9 C 0.441643 -0.001133 10 H 0.476121 0.000627 11 C -1.072328 0.006520 12 H 0.272511 -0.007454 13 H 0.304556 -0.000520 14 H 0.158843 0.000115 15 C -1.315083 0.006238 16 H 0.295525 -0.000017 17 H 0.317058 -0.000064 18 H 0.166155 0.000844 19 O -0.329899 0.298162 20 O -0.452716 0.696851 21 O -0.530727 0.000135 22 O -0.259342 0.000119 23 H 0.122771 0.000014 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.822565 -0.002605 5 C 2.244068 0.001879 6 C -0.016590 0.000290 9 C 0.917764 -0.000506 11 C -0.336418 -0.001339 15 C -0.536346 0.007001 19 O -0.329899 0.298162 20 O -0.452716 0.696851 21 O -0.530727 0.000135 22 O -0.136571 0.000133 Electronic spatial extent (au): = 1576.1874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1356 Y= -1.0732 Z= -1.1464 Tot= 2.6508 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3288 YY= -61.6934 ZZ= -60.8985 XY= -6.0987 XZ= 2.9934 YZ= -0.3157 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3114 YY= -1.0531 ZZ= -0.2583 XY= -6.0987 XZ= 2.9934 YZ= -0.3157 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.5934 YYY= 2.0220 ZZZ= 0.7836 XYY= -5.8132 XXY= -13.4818 XXZ= -9.6509 XZZ= -1.2031 YZZ= 0.7510 YYZ= -0.1573 XYZ= -1.3813 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -929.8570 YYYY= -589.0133 ZZZZ= -278.4438 XXXY= 27.2426 XXXZ= 42.0617 YYYX= 12.3920 YYYZ= 2.3322 ZZZX= 1.8245 ZZZY= -0.9158 XXYY= -291.0903 XXZZ= -229.1596 YYZZ= -143.7102 XXYZ= 2.8272 YYXZ= 2.4377 ZZXY= 6.7270 N-N= 6.137703815232D+02 E-N=-2.485658046872D+03 KE= 5.340839390629D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.41075 -0.14657 -0.13701 2 C(13) 0.00333 3.74516 1.33637 1.24925 3 H(1) -0.00038 -1.68093 -0.59980 -0.56070 4 H(1) -0.00025 -1.13096 -0.40355 -0.37725 5 C(13) -0.00949 -10.67357 -3.80859 -3.56032 6 C(13) 0.00264 2.96589 1.05830 0.98931 7 H(1) -0.00035 -1.57772 -0.56297 -0.52627 8 H(1) -0.00023 -1.02523 -0.36583 -0.34198 9 C(13) -0.00042 -0.47545 -0.16965 -0.15859 10 H(1) 0.00032 1.42245 0.50757 0.47448 11 C(13) -0.00052 -0.58504 -0.20876 -0.19515 12 H(1) -0.00007 -0.29444 -0.10507 -0.09822 13 H(1) 0.00020 0.89362 0.31887 0.29808 14 H(1) -0.00007 -0.29261 -0.10441 -0.09760 15 C(13) -0.00102 -1.14805 -0.40965 -0.38295 16 H(1) -0.00047 -2.10856 -0.75238 -0.70334 17 H(1) -0.00012 -0.55363 -0.19755 -0.18467 18 H(1) -0.00008 -0.34642 -0.12361 -0.11555 19 O(17) 0.04082 -24.74258 -8.82877 -8.25324 20 O(17) 0.04046 -24.52483 -8.75107 -8.18060 21 O(17) 0.00042 -0.25697 -0.09169 -0.08572 22 O(17) -0.00007 0.04380 0.01563 0.01461 23 H(1) 0.00000 -0.01260 -0.00450 -0.00420 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007992 0.008029 -0.000037 2 Atom -0.006837 0.007035 -0.000198 3 Atom -0.002653 0.005126 -0.002474 4 Atom -0.003790 0.009359 -0.005569 5 Atom -0.000734 0.007599 -0.006864 6 Atom 0.001079 -0.008329 0.007250 7 Atom 0.000649 0.000721 -0.001370 8 Atom 0.003365 -0.005808 0.002443 9 Atom 0.006635 -0.003415 -0.003220 10 Atom 0.003228 -0.002012 -0.001216 11 Atom 0.004823 -0.003646 -0.001177 12 Atom 0.007645 -0.001333 -0.006313 13 Atom 0.007375 -0.004311 -0.003064 14 Atom 0.003053 -0.001283 -0.001770 15 Atom -0.000058 0.003761 -0.003702 16 Atom 0.000032 0.002113 -0.002144 17 Atom 0.001868 -0.001315 -0.000553 18 Atom -0.003585 0.004051 -0.000466 19 Atom 0.875482 -0.022031 -0.853450 20 Atom 1.541072 -0.086848 -1.454224 21 Atom 0.003150 -0.001911 -0.001238 22 Atom 0.001600 -0.000367 -0.001233 23 Atom 0.001143 -0.000463 -0.000680 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000485 -0.001523 0.009038 2 Atom -0.005526 -0.010776 0.013640 3 Atom 0.002059 0.000122 0.002785 4 Atom -0.004797 -0.000030 0.000600 5 Atom 0.010285 0.001908 0.003037 6 Atom 0.003094 0.015843 -0.003700 7 Atom 0.003897 0.002944 0.002339 8 Atom 0.006376 0.010224 0.004253 9 Atom 0.000863 0.001806 0.000049 10 Atom 0.000102 0.001840 -0.000011 11 Atom -0.004251 -0.000688 -0.002148 12 Atom -0.007850 0.000464 -0.001089 13 Atom -0.004887 -0.005604 0.001672 14 Atom -0.002003 -0.000774 0.000148 15 Atom 0.005603 -0.002678 -0.003949 16 Atom 0.003143 -0.000982 -0.001384 17 Atom 0.004491 -0.005072 -0.003788 18 Atom 0.002528 -0.001837 -0.005785 19 Atom -1.151307 0.175810 -0.076761 20 Atom -2.054124 0.286741 -0.165717 21 Atom 0.001707 -0.001143 -0.000426 22 Atom 0.001392 0.000158 -0.000188 23 Atom 0.000644 0.000159 0.000043 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0085 -4.515 -1.611 -1.506 0.9286 -0.1570 0.3362 1 H(1) Bbb -0.0055 -2.935 -1.047 -0.979 -0.3668 -0.5258 0.7675 Bcc 0.0140 7.450 2.658 2.485 -0.0563 0.8360 0.5458 Baa -0.0157 -2.112 -0.754 -0.705 0.6807 -0.2477 0.6894 2 C(13) Bbb -0.0061 -0.818 -0.292 -0.273 0.6350 0.6688 -0.3867 Bcc 0.0218 2.930 1.046 0.977 -0.3653 0.7009 0.6126 Baa -0.0038 -2.012 -0.718 -0.671 0.5885 -0.3624 0.7227 3 H(1) Bbb -0.0027 -1.443 -0.515 -0.481 0.7796 0.0176 -0.6260 Bcc 0.0065 3.455 1.233 1.152 0.2142 0.9318 0.2929 Baa -0.0057 -3.024 -1.079 -1.009 -0.4168 -0.1687 0.8932 4 H(1) Bbb -0.0053 -2.815 -1.004 -0.939 0.8547 0.2618 0.4483 Bcc 0.0109 5.839 2.084 1.948 -0.3095 0.9503 0.0351 Baa -0.0077 -1.035 -0.369 -0.345 0.7273 -0.5656 0.3887 5 C(13) Bbb -0.0074 -0.993 -0.354 -0.331 -0.4094 0.0970 0.9072 Bcc 0.0151 2.028 0.724 0.677 0.5508 0.8189 0.1610 Baa -0.0152 -2.045 -0.730 -0.682 0.6266 -0.5669 -0.5347 6 C(13) Bbb -0.0051 -0.684 -0.244 -0.228 0.4559 0.8232 -0.3384 Bcc 0.0203 2.728 0.974 0.910 0.6320 -0.0317 0.7743 Baa -0.0036 -1.917 -0.684 -0.640 0.7175 -0.3097 -0.6239 7 H(1) Bbb -0.0028 -1.489 -0.531 -0.497 -0.2556 0.7162 -0.6494 Bcc 0.0064 3.407 1.216 1.136 0.6480 0.6254 0.4347 Baa -0.0093 -4.944 -1.764 -1.649 -0.5706 0.7939 0.2099 8 H(1) Bbb -0.0065 -3.478 -1.241 -1.160 -0.4372 -0.5101 0.7407 Bcc 0.0158 8.423 3.005 2.810 0.6952 0.3309 0.6382 Baa -0.0036 -0.486 -0.173 -0.162 -0.1872 0.6055 0.7735 9 C(13) Bbb -0.0034 -0.457 -0.163 -0.153 0.0416 0.7916 -0.6096 Bcc 0.0070 0.943 0.336 0.315 0.9814 0.0819 0.1734 Baa -0.0020 -1.081 -0.386 -0.361 -0.1119 0.9572 0.2667 10 H(1) Bbb -0.0019 -0.995 -0.355 -0.332 -0.3201 -0.2888 0.9023 Bcc 0.0039 2.077 0.741 0.693 0.9407 0.0156 0.3388 Baa -0.0064 -0.857 -0.306 -0.286 0.3468 0.8500 0.3966 11 C(13) Bbb -0.0002 -0.028 -0.010 -0.009 -0.1756 -0.3565 0.9176 Bcc 0.0066 0.885 0.316 0.295 0.9214 -0.3879 0.0256 Baa -0.0069 -3.666 -1.308 -1.223 0.2581 0.5253 0.8108 12 H(1) Bbb -0.0054 -2.869 -1.024 -0.957 0.4346 0.6864 -0.5831 Bcc 0.0122 6.535 2.332 2.180 0.8629 -0.5029 0.0511 Baa -0.0062 -3.314 -1.182 -1.105 0.4398 0.8305 0.3419 13 H(1) Bbb -0.0053 -2.818 -1.005 -0.940 0.2033 -0.4629 0.8628 Bcc 0.0115 6.131 2.188 2.045 0.8748 -0.3099 -0.3724 Baa -0.0021 -1.143 -0.408 -0.381 0.3778 0.8004 0.4654 14 H(1) Bbb -0.0018 -0.960 -0.343 -0.320 -0.0590 -0.4808 0.8748 Bcc 0.0039 2.103 0.750 0.702 0.9240 -0.3580 -0.1344 Baa -0.0054 -0.729 -0.260 -0.243 0.1300 0.3233 0.9373 15 C(13) Bbb -0.0041 -0.545 -0.194 -0.182 0.8284 -0.5549 0.0765 Bcc 0.0095 1.274 0.455 0.425 0.5449 0.7665 -0.3400 Baa -0.0026 -1.366 -0.487 -0.456 0.1035 0.2177 0.9705 16 H(1) Bbb -0.0022 -1.194 -0.426 -0.398 0.8162 -0.5762 0.0422 Bcc 0.0048 2.560 0.913 0.854 0.5684 0.7878 -0.2374 Baa -0.0047 -2.534 -0.904 -0.845 0.1182 0.6619 0.7402 17 H(1) Bbb -0.0044 -2.355 -0.840 -0.786 0.7232 -0.5682 0.3926 Bcc 0.0092 4.889 1.745 1.631 0.6805 0.4889 -0.5458 Baa -0.0045 -2.394 -0.854 -0.799 0.5957 0.3222 0.7358 18 H(1) Bbb -0.0043 -2.297 -0.819 -0.766 0.7651 -0.5067 -0.3975 Bcc 0.0088 4.691 1.674 1.565 0.2447 0.7997 -0.5483 Baa -0.8844 63.995 22.835 21.347 -0.2966 -0.3157 0.9013 19 O(17) Bbb -0.7920 57.311 20.450 19.117 0.4829 0.7646 0.4267 Bcc 1.6764 -121.306 -43.285 -40.463 0.8239 -0.5618 0.0743 Baa -1.5047 108.881 38.851 36.319 -0.4532 -0.5772 0.6793 20 O(17) Bbb -1.4566 105.399 37.609 35.157 0.3374 0.5942 0.7301 Bcc 2.9613 -214.280 -76.461 -71.476 0.8251 -0.5601 0.0746 Baa -0.0024 0.176 0.063 0.059 -0.2769 0.9579 0.0765 21 O(17) Bbb -0.0015 0.110 0.039 0.037 0.2405 -0.0080 0.9706 Bcc 0.0040 -0.286 -0.102 -0.096 0.9303 0.2871 -0.2282 Baa -0.0014 0.102 0.036 0.034 -0.2839 0.5231 0.8036 22 O(17) Bbb -0.0009 0.066 0.024 0.022 -0.3607 0.7182 -0.5950 Bcc 0.0023 -0.168 -0.060 -0.056 0.8884 0.4588 0.0152 Baa -0.0007 -0.375 -0.134 -0.125 -0.2726 0.5951 0.7560 23 H(1) Bbb -0.0007 -0.362 -0.129 -0.121 -0.2021 0.7328 -0.6497 Bcc 0.0014 0.738 0.263 0.246 0.9407 0.3299 0.0795 --------------------------------------------------------------------------------- 1\1\GINC-NODE227\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\01-Dec-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,2.4065865 589,-0.9415106644,-1.5228345391\C,2.0058475025,-1.4370400515,-0.640507 2435\H,1.5270694275,-2.3665599928,-0.9464017544\H,2.8283883162,-1.6772 252786,0.032352159\C,0.9894040739,-0.5503703851,0.0630487408\C,-0.0834 854655,-0.1016984544,-0.9290861991\H,-0.4627118038,-1.0008392538,-1.41 50891121\H,0.4138860015,0.4833298891,-1.704643025\C,-1.2884158884,0.70 53155185,-0.4488874497\H,-1.8594072573,0.9710623343,-1.3457693752\C,-0 .9724130098,1.9726524579,0.3236574135\H,-0.2920565274,2.594002905,-0.2 563200373\H,-0.4918745679,1.7518101403,1.2745265391\H,-1.8863253057,2. 5322153425,0.5152423887\C,0.4620756592,-1.2098896141,1.324094325\H,-0. 1650129456,-2.0578331013,1.0539602532\H,-0.1445239416,-0.5266683864,1. 91198854\H,1.2916202994,-1.564896507,1.9349569418\O,1.7192738944,0.633 672119,0.5817991949\O,2.2758441598,1.3475234351,-0.3465484468\O,-2.155 4100869,-0.0342312051,0.4109667656\O,-2.6488829998,-1.1648686625,-0.30 1845988\H,-3.5700280936,-0.9182815847,-0.4294110916\\Version=EM64L-G09 RevD.01\State=2-A\HF=-537.1853781\S2=0.754632\S2-1=0.\S2A=0.750014\RMS D=7.324e-09\RMSF=6.071e-06\Dipole=-0.8388042,-0.4294225,-0.446824\Quad rupole=1.0841976,-0.8663343,-0.2178632,-4.5212309,2.2143537,-0.189246\ PG=C01 [X(C6H13O4)]\\@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 4 days 23 hours 17 minutes 23.1 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 00:26:38 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-p033.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.4065865589,-0.9415106644,-1.5228345391 C,0,2.0058475025,-1.4370400515,-0.6405072435 H,0,1.5270694275,-2.3665599928,-0.9464017544 H,0,2.8283883162,-1.6772252786,0.032352159 C,0,0.9894040739,-0.5503703851,0.0630487408 C,0,-0.0834854655,-0.1016984544,-0.9290861991 H,0,-0.4627118038,-1.0008392538,-1.4150891121 H,0,0.4138860015,0.4833298891,-1.704643025 C,0,-1.2884158884,0.7053155185,-0.4488874497 H,0,-1.8594072573,0.9710623343,-1.3457693752 C,0,-0.9724130098,1.9726524579,0.3236574135 H,0,-0.2920565274,2.594002905,-0.2563200373 H,0,-0.4918745679,1.7518101403,1.2745265391 H,0,-1.8863253057,2.5322153425,0.5152423887 C,0,0.4620756592,-1.2098896141,1.324094325 H,0,-0.1650129456,-2.0578331013,1.0539602532 H,0,-0.1445239416,-0.5266683864,1.91198854 H,0,1.2916202994,-1.564896507,1.9349569418 O,0,1.7192738944,0.633672119,0.5817991949 O,0,2.2758441598,1.3475234351,-0.3465484468 O,0,-2.1554100869,-0.0342312051,0.4109667656 O,0,-2.6488829998,-1.1648686625,-0.301845988 H,0,-3.5700280936,-0.9182815847,-0.4294110916 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0894 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5213 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5286 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5177 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4845 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0902 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0914 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5277 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0959 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5175 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4276 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0887 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.088 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0886 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0887 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0865 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2966 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4248 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9621 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.8231 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.8473 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.8274 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.4884 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.4824 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3225 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.868 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.2938 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.3364 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 115.0223 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.7411 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 103.1254 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.9425 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.3791 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 120.3067 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.4898 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.5455 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.4366 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 106.3676 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 115.9101 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 113.2464 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.8209 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 107.5851 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 104.6241 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 109.6065 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 111.5531 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.1241 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.7819 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.967 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.7421 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.4168 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.7367 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.0522 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.6056 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.8965 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 109.0617 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.5764 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.6694 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.219 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 53.5544 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -177.8705 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -65.7233 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -66.4951 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 62.0799 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 174.2272 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 174.1826 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -57.2424 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 54.9049 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 52.0312 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -61.939 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 174.9253 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -74.4677 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 171.5622 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 48.4264 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 169.8258 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 55.8556 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -67.2801 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -69.7199 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 171.2162 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 49.8976 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 56.0456 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -63.0182 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 175.6631 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 175.4912 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 56.4274 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -64.8913 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 61.5922 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -57.7669 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 179.2006 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 175.5065 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 54.4093 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -66.5326 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -61.8904 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 177.0124 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) 56.0705 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 52.3983 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -68.6988 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 170.3592 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 53.3761 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -65.9159 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 173.2431 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -66.3967 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 174.3113 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 53.4703 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) 178.8438 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 59.5518 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -61.2892 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -60.4247 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 56.8253 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 172.4488 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) -109.2622 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.406587 -0.941511 -1.522835 2 6 0 2.005848 -1.437040 -0.640507 3 1 0 1.527069 -2.366560 -0.946402 4 1 0 2.828388 -1.677225 0.032352 5 6 0 0.989404 -0.550370 0.063049 6 6 0 -0.083485 -0.101698 -0.929086 7 1 0 -0.462712 -1.000839 -1.415089 8 1 0 0.413886 0.483330 -1.704643 9 6 0 -1.288416 0.705316 -0.448887 10 1 0 -1.859407 0.971062 -1.345769 11 6 0 -0.972413 1.972652 0.323657 12 1 0 -0.292057 2.594003 -0.256320 13 1 0 -0.491875 1.751810 1.274527 14 1 0 -1.886325 2.532215 0.515242 15 6 0 0.462076 -1.209890 1.324094 16 1 0 -0.165013 -2.057833 1.053960 17 1 0 -0.144524 -0.526668 1.911989 18 1 0 1.291620 -1.564897 1.934957 19 8 0 1.719274 0.633672 0.581799 20 8 0 2.275844 1.347523 -0.346548 21 8 0 -2.155410 -0.034231 0.410967 22 8 0 -2.648883 -1.164869 -0.301846 23 1 0 -3.570028 -0.918282 -0.429411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088413 0.000000 3 H 1.771042 1.089407 0.000000 4 H 1.771383 1.089496 1.768212 0.000000 5 C 2.162504 1.521293 2.146304 2.156990 0.000000 6 C 2.694120 2.496343 2.779170 3.447558 1.528637 7 H 2.871934 2.623744 2.458473 3.658405 2.120484 8 H 2.456437 2.711927 3.152139 3.676272 2.127085 9 C 4.185504 3.934282 4.196534 4.780813 2.650904 10 H 4.678460 4.608313 4.771524 5.557704 3.523528 11 C 4.829029 4.628785 5.166162 5.277552 3.206601 12 H 4.624564 4.655886 5.328472 5.297537 3.410458 13 H 4.845646 4.480484 5.096041 4.932081 2.993643 14 H 5.886393 5.678006 6.147005 6.338856 4.239886 15 C 3.458056 2.508882 2.761748 2.736135 1.517655 16 H 3.807778 2.822984 2.638163 3.185749 2.141735 17 H 4.298636 3.459495 3.788116 3.700679 2.169086 18 H 3.686202 2.675721 3.000055 2.448301 2.150497 19 O 2.717183 2.421571 3.372497 2.621502 1.484510 20 O 2.576901 2.813024 3.836001 3.098060 2.329098 21 O 5.037316 4.515477 4.565398 5.261276 3.205823 22 O 5.205619 4.674964 4.392959 5.511325 3.707815 23 H 6.075857 5.603933 5.324020 6.459795 4.600684 6 7 8 9 10 6 C 0.000000 7 H 1.090168 0.000000 8 H 1.091387 1.747862 0.000000 9 C 1.527652 2.127510 2.126977 0.000000 10 H 2.116209 2.417428 2.352559 1.095924 0.000000 11 C 2.581180 3.482052 2.872962 1.517507 2.139375 12 H 2.786202 3.780841 2.655360 2.144051 2.505479 13 H 2.908296 3.848631 3.362275 2.167899 3.057068 14 H 3.503401 4.270285 3.796945 2.150489 2.429257 15 C 2.569542 2.898631 3.470240 3.142562 4.156201 16 H 2.786680 2.702233 3.795066 3.339996 4.219465 17 H 2.873331 3.375726 3.796306 2.898277 3.974545 18 H 3.497800 3.823434 4.267591 4.182483 5.207996 19 O 2.464444 3.379386 2.637131 3.180196 4.078763 20 O 2.829493 3.762483 2.461329 3.623100 4.270886 21 O 2.468434 2.670962 3.368228 1.427571 2.045570 22 O 2.846933 2.458772 3.750327 2.317343 2.505045 23 H 3.615586 3.260949 4.411610 2.800393 2.708423 11 12 13 14 15 11 C 0.000000 12 H 1.088731 0.000000 13 H 1.088044 1.758609 0.000000 14 H 1.088601 1.772236 1.769191 0.000000 15 C 3.631419 4.187604 3.111936 4.491389 0.000000 16 H 4.174931 4.834517 3.829996 4.931701 1.088678 17 H 3.074866 3.802883 2.391333 3.787023 1.086450 18 H 4.498487 4.960461 3.823292 5.375989 1.089646 19 O 3.017397 2.931005 2.572796 4.075444 2.351652 20 O 3.375076 2.855865 3.232893 4.412463 3.552628 21 O 2.331242 3.290133 2.589021 2.582620 3.011180 22 O 3.611903 4.436870 3.955332 3.862325 3.510523 23 H 3.958815 4.807411 4.416766 3.953878 4.406549 16 17 18 19 20 16 H 0.000000 17 H 1.755306 0.000000 18 H 1.772265 1.772274 0.000000 19 O 3.319288 2.567009 2.616797 0.000000 20 O 4.417653 3.804177 3.828336 1.296605 0.000000 21 O 2.910341 2.557191 4.067862 3.935537 4.703094 22 O 2.967357 3.402966 4.548722 4.805869 5.528748 23 H 3.884983 4.167684 5.444628 5.604268 6.270164 21 22 23 21 O 0.000000 22 O 1.424766 0.000000 23 H 1.867866 0.962074 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 2.408858 -0.963529 -1.507983 2 6 0 1.998534 -1.454109 -0.627297 3 1 0 1.512904 -2.379574 -0.934683 4 1 0 2.814975 -1.700977 0.050554 5 6 0 0.986372 -0.557093 0.069282 6 6 0 -0.076655 -0.099868 -0.929542 7 1 0 -0.461433 -0.996125 -1.416505 8 1 0 0.430520 0.479459 -1.703027 9 6 0 -1.276761 0.718935 -0.457284 10 1 0 -1.840157 0.988724 -1.357755 11 6 0 -0.953417 1.984353 0.315369 12 1 0 -0.264043 2.598574 -0.261546 13 1 0 -0.480359 1.760378 1.269252 14 1 0 -1.863176 2.552621 0.501004 15 6 0 0.445793 -1.209961 1.328176 16 1 0 -0.187585 -2.052430 1.055598 17 1 0 -0.157778 -0.520340 1.911700 18 1 0 1.268525 -1.571796 1.944224 19 8 0 1.724229 0.620851 0.590613 20 8 0 2.292661 1.328236 -0.335494 21 8 0 -2.155448 -0.011363 0.398597 22 8 0 -2.655323 -1.138361 -0.315517 23 1 0 -3.573402 -0.883427 -0.448653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9244563 0.9665835 0.7885198 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 613.7871064788 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 = 613.7703815232 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p033.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) = -537.185378098 A.U. after 1 cycles NFock= 1 Conv=0.29D-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 0.12296479D+03 **** Warning!!: The largest beta MO coefficient is 0.12167820D+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= 7.12D+01 1.08D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.20D+01 5.22D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 4.90D-01 7.10D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 6.73D-03 1.07D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 8.08D-05 7.22D-04. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 7.89D-07 7.24D-05. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 8.01D-09 8.19D-06. 48 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 7.78D-11 6.33D-07. 4 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 8.33D-13 7.39D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.67D-14 7.47D-09. 3 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 2.31D-15 2.67D-09. 3 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 2.63D-15 3.29D-09. 3 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 4.61D-15 5.29D-09. 3 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 1.40D-15 2.75D-09. 2 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 2.01D-15 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 552 with 72 vectors. Isotropic polarizability for W= 0.000000 93.57 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 -- -19.36509 -19.31706 -19.31691 -19.31555 -10.36170 Alpha occ. eigenvalues -- -10.34980 -10.29136 -10.28313 -10.28052 -10.27917 Alpha occ. eigenvalues -- -1.30178 -1.24229 -1.02780 -0.98943 -0.89058 Alpha occ. eigenvalues -- -0.85809 -0.80286 -0.79768 -0.70817 -0.66874 Alpha occ. eigenvalues -- -0.63166 -0.60262 -0.59966 -0.58326 -0.57825 Alpha occ. eigenvalues -- -0.55451 -0.52701 -0.52322 -0.49943 -0.48752 Alpha occ. eigenvalues -- -0.47982 -0.47379 -0.46885 -0.45996 -0.44293 Alpha occ. eigenvalues -- -0.43607 -0.42178 -0.39451 -0.36355 -0.35849 Alpha occ. eigenvalues -- -0.35179 Alpha virt. eigenvalues -- 0.02638 0.03501 0.03822 0.04022 0.05167 Alpha virt. eigenvalues -- 0.05417 0.05644 0.06130 0.06459 0.07601 Alpha virt. eigenvalues -- 0.07775 0.08239 0.08428 0.09692 0.09994 Alpha virt. eigenvalues -- 0.10472 0.11397 0.11734 0.12062 0.12680 Alpha virt. eigenvalues -- 0.13022 0.13351 0.13648 0.13989 0.14525 Alpha virt. eigenvalues -- 0.14820 0.15088 0.15166 0.15666 0.16062 Alpha virt. eigenvalues -- 0.17105 0.17308 0.17542 0.18146 0.18642 Alpha virt. eigenvalues -- 0.18948 0.19174 0.19419 0.20164 0.21224 Alpha virt. eigenvalues -- 0.21578 0.22204 0.22527 0.23086 0.23325 Alpha virt. eigenvalues -- 0.24139 0.24268 0.24699 0.25418 0.25546 Alpha virt. eigenvalues -- 0.25775 0.26203 0.26819 0.27219 0.27629 Alpha virt. eigenvalues -- 0.28147 0.28660 0.29366 0.29667 0.30281 Alpha virt. eigenvalues -- 0.30557 0.30686 0.31655 0.32049 0.32422 Alpha virt. eigenvalues -- 0.32692 0.33218 0.33703 0.34018 0.34672 Alpha virt. eigenvalues -- 0.34978 0.35682 0.36146 0.36504 0.37621 Alpha virt. eigenvalues -- 0.37667 0.37872 0.38014 0.38395 0.38847 Alpha virt. eigenvalues -- 0.39181 0.39869 0.40056 0.40335 0.41194 Alpha virt. eigenvalues -- 0.41659 0.41753 0.42175 0.42626 0.42958 Alpha virt. eigenvalues -- 0.43346 0.43890 0.44574 0.44883 0.45259 Alpha virt. eigenvalues -- 0.45616 0.46026 0.46865 0.47490 0.47682 Alpha virt. eigenvalues -- 0.47780 0.48158 0.48919 0.49512 0.49875 Alpha virt. eigenvalues -- 0.50253 0.50706 0.51235 0.52002 0.52339 Alpha virt. eigenvalues -- 0.53128 0.53516 0.53748 0.54000 0.54570 Alpha virt. eigenvalues -- 0.55012 0.55402 0.55681 0.56228 0.56805 Alpha virt. eigenvalues -- 0.57870 0.58147 0.58425 0.58905 0.58947 Alpha virt. eigenvalues -- 0.59759 0.60347 0.60854 0.61392 0.61809 Alpha virt. eigenvalues -- 0.62233 0.63124 0.63513 0.63827 0.64348 Alpha virt. eigenvalues -- 0.65289 0.65847 0.67223 0.67465 0.68314 Alpha virt. eigenvalues -- 0.68860 0.69820 0.70503 0.70982 0.72007 Alpha virt. eigenvalues -- 0.72616 0.73288 0.73718 0.74731 0.75109 Alpha virt. eigenvalues -- 0.75500 0.76548 0.77239 0.77431 0.78024 Alpha virt. eigenvalues -- 0.78405 0.79634 0.80001 0.80603 0.80670 Alpha virt. eigenvalues -- 0.81069 0.81537 0.82463 0.82966 0.83226 Alpha virt. eigenvalues -- 0.83899 0.84305 0.85118 0.86289 0.86520 Alpha virt. eigenvalues -- 0.86908 0.87700 0.87812 0.88938 0.89261 Alpha virt. eigenvalues -- 0.89735 0.90619 0.90996 0.91597 0.92062 Alpha virt. eigenvalues -- 0.92433 0.92954 0.93368 0.93715 0.94055 Alpha virt. eigenvalues -- 0.95558 0.96060 0.96859 0.97132 0.97589 Alpha virt. eigenvalues -- 0.97769 0.98610 0.99379 0.99584 0.99857 Alpha virt. eigenvalues -- 1.00002 1.00821 1.01450 1.02321 1.02457 Alpha virt. eigenvalues -- 1.03059 1.03988 1.04359 1.05280 1.06069 Alpha virt. eigenvalues -- 1.06253 1.08117 1.08403 1.09239 1.09369 Alpha virt. eigenvalues -- 1.09920 1.10049 1.10515 1.11331 1.11699 Alpha virt. eigenvalues -- 1.12623 1.13878 1.14231 1.14723 1.15810 Alpha virt. eigenvalues -- 1.15866 1.16765 1.16947 1.17603 1.18670 Alpha virt. eigenvalues -- 1.19415 1.20168 1.20288 1.20864 1.21531 Alpha virt. eigenvalues -- 1.23158 1.23461 1.23746 1.24089 1.24969 Alpha virt. eigenvalues -- 1.25426 1.26263 1.27710 1.28794 1.29291 Alpha virt. eigenvalues -- 1.29869 1.30144 1.31477 1.32016 1.32712 Alpha virt. eigenvalues -- 1.33238 1.33951 1.34342 1.35128 1.36449 Alpha virt. eigenvalues -- 1.36567 1.37546 1.38142 1.39062 1.39654 Alpha virt. eigenvalues -- 1.40918 1.41008 1.41455 1.42162 1.42502 Alpha virt. eigenvalues -- 1.43461 1.44129 1.44609 1.45408 1.46972 Alpha virt. eigenvalues -- 1.48155 1.48749 1.48979 1.49671 1.50336 Alpha virt. eigenvalues -- 1.50810 1.51069 1.52224 1.52610 1.53146 Alpha virt. eigenvalues -- 1.53658 1.54635 1.55624 1.55983 1.57599 Alpha virt. eigenvalues -- 1.57760 1.58034 1.58771 1.58955 1.59447 Alpha virt. eigenvalues -- 1.60406 1.60722 1.61649 1.62342 1.63322 Alpha virt. eigenvalues -- 1.63512 1.64600 1.65334 1.65929 1.66706 Alpha virt. eigenvalues -- 1.66944 1.67673 1.67973 1.68572 1.69039 Alpha virt. eigenvalues -- 1.70241 1.70657 1.71884 1.72450 1.73306 Alpha virt. eigenvalues -- 1.73920 1.74146 1.74962 1.75954 1.76731 Alpha virt. eigenvalues -- 1.77475 1.78118 1.78774 1.79299 1.79786 Alpha virt. eigenvalues -- 1.80700 1.81082 1.82489 1.83083 1.83405 Alpha virt. eigenvalues -- 1.83692 1.84068 1.85920 1.87052 1.87664 Alpha virt. eigenvalues -- 1.87852 1.87928 1.88575 1.89444 1.90390 Alpha virt. eigenvalues -- 1.90871 1.92054 1.93170 1.94185 1.95212 Alpha virt. eigenvalues -- 1.96233 1.97031 1.98383 2.00010 2.00253 Alpha virt. eigenvalues -- 2.00981 2.01184 2.02532 2.03833 2.03872 Alpha virt. eigenvalues -- 2.05099 2.05901 2.07150 2.07587 2.09206 Alpha virt. eigenvalues -- 2.09824 2.10649 2.11230 2.12530 2.13465 Alpha virt. eigenvalues -- 2.13992 2.14356 2.15348 2.17013 2.17133 Alpha virt. eigenvalues -- 2.17663 2.18480 2.19378 2.20483 2.21296 Alpha virt. eigenvalues -- 2.22743 2.23632 2.24320 2.25245 2.25939 Alpha virt. eigenvalues -- 2.26811 2.28366 2.29589 2.29952 2.30856 Alpha virt. eigenvalues -- 2.31225 2.32054 2.32942 2.34677 2.34942 Alpha virt. eigenvalues -- 2.35656 2.36753 2.37781 2.38440 2.39933 Alpha virt. eigenvalues -- 2.40140 2.41705 2.43173 2.44334 2.45009 Alpha virt. eigenvalues -- 2.46166 2.46837 2.48161 2.49138 2.49936 Alpha virt. eigenvalues -- 2.51078 2.52800 2.55033 2.57807 2.58341 Alpha virt. eigenvalues -- 2.59802 2.60840 2.62768 2.63533 2.65231 Alpha virt. eigenvalues -- 2.67396 2.69243 2.69504 2.71614 2.72386 Alpha virt. eigenvalues -- 2.73815 2.75128 2.77095 2.79774 2.80365 Alpha virt. eigenvalues -- 2.82131 2.82590 2.85058 2.85228 2.85977 Alpha virt. eigenvalues -- 2.89752 2.91579 2.93353 2.95972 2.98235 Alpha virt. eigenvalues -- 2.99260 3.00737 3.03055 3.05621 3.06496 Alpha virt. eigenvalues -- 3.07801 3.09859 3.11458 3.13328 3.18215 Alpha virt. eigenvalues -- 3.18847 3.19679 3.22572 3.23393 3.26372 Alpha virt. eigenvalues -- 3.26645 3.28754 3.29300 3.31520 3.32416 Alpha virt. eigenvalues -- 3.34062 3.35688 3.36748 3.37751 3.39412 Alpha virt. eigenvalues -- 3.39970 3.41515 3.43063 3.44970 3.46128 Alpha virt. eigenvalues -- 3.47957 3.48498 3.49656 3.50803 3.51545 Alpha virt. eigenvalues -- 3.52135 3.52572 3.55007 3.55796 3.56188 Alpha virt. eigenvalues -- 3.57317 3.58606 3.60842 3.61037 3.61272 Alpha virt. eigenvalues -- 3.61796 3.63544 3.63809 3.66436 3.67233 Alpha virt. eigenvalues -- 3.67830 3.69027 3.70554 3.70831 3.71355 Alpha virt. eigenvalues -- 3.72436 3.73481 3.74983 3.75649 3.76041 Alpha virt. eigenvalues -- 3.77243 3.78821 3.79776 3.81280 3.82386 Alpha virt. eigenvalues -- 3.83053 3.84761 3.85114 3.86662 3.87725 Alpha virt. eigenvalues -- 3.88029 3.89908 3.90740 3.91741 3.93598 Alpha virt. eigenvalues -- 3.94149 3.95784 3.96211 3.96969 3.99352 Alpha virt. eigenvalues -- 3.99497 4.00191 4.01080 4.01694 4.02784 Alpha virt. eigenvalues -- 4.06144 4.06839 4.07560 4.08532 4.09064 Alpha virt. eigenvalues -- 4.10309 4.10544 4.11313 4.14148 4.15503 Alpha virt. eigenvalues -- 4.16257 4.17185 4.17815 4.18356 4.20088 Alpha virt. eigenvalues -- 4.21140 4.22640 4.23379 4.24061 4.24529 Alpha virt. eigenvalues -- 4.25701 4.26921 4.29474 4.31470 4.32412 Alpha virt. eigenvalues -- 4.35093 4.37101 4.37657 4.39394 4.40905 Alpha virt. eigenvalues -- 4.41413 4.43462 4.44970 4.46183 4.46796 Alpha virt. eigenvalues -- 4.47808 4.49365 4.50739 4.51867 4.55145 Alpha virt. eigenvalues -- 4.55534 4.56582 4.57481 4.58428 4.58784 Alpha virt. eigenvalues -- 4.60143 4.60824 4.62779 4.64630 4.67017 Alpha virt. eigenvalues -- 4.68022 4.69414 4.69713 4.71447 4.71649 Alpha virt. eigenvalues -- 4.72989 4.74569 4.77019 4.78289 4.78874 Alpha virt. eigenvalues -- 4.79178 4.80334 4.81073 4.83355 4.86277 Alpha virt. eigenvalues -- 4.87548 4.88587 4.89035 4.91044 4.91828 Alpha virt. eigenvalues -- 4.92914 4.93771 4.96338 4.98064 5.00483 Alpha virt. eigenvalues -- 5.01638 5.03155 5.05490 5.07782 5.08117 Alpha virt. eigenvalues -- 5.08694 5.09285 5.10565 5.12154 5.13357 Alpha virt. eigenvalues -- 5.14569 5.16114 5.16966 5.18140 5.20373 Alpha virt. eigenvalues -- 5.20784 5.22389 5.23684 5.24270 5.26059 Alpha virt. eigenvalues -- 5.27973 5.29532 5.30063 5.31529 5.32538 Alpha virt. eigenvalues -- 5.33323 5.35825 5.37731 5.39023 5.40541 Alpha virt. eigenvalues -- 5.42944 5.44790 5.45491 5.47764 5.49739 Alpha virt. eigenvalues -- 5.51384 5.53095 5.55564 5.56881 5.57680 Alpha virt. eigenvalues -- 5.60733 5.62725 5.64809 5.66889 5.68459 Alpha virt. eigenvalues -- 5.71432 5.76036 5.81292 5.82212 5.87361 Alpha virt. eigenvalues -- 5.88866 5.90356 5.91777 5.93960 5.94343 Alpha virt. eigenvalues -- 5.96390 5.97926 5.99712 6.01557 6.04290 Alpha virt. eigenvalues -- 6.07632 6.08496 6.09435 6.12834 6.14218 Alpha virt. eigenvalues -- 6.15091 6.19140 6.28076 6.30560 6.33656 Alpha virt. eigenvalues -- 6.33945 6.35086 6.38987 6.39803 6.45148 Alpha virt. eigenvalues -- 6.50462 6.52563 6.53195 6.57434 6.59168 Alpha virt. eigenvalues -- 6.60873 6.63699 6.65900 6.66535 6.69710 Alpha virt. eigenvalues -- 6.70208 6.73525 6.73678 6.75460 6.78530 Alpha virt. eigenvalues -- 6.81313 6.82832 6.83400 6.86854 6.89657 Alpha virt. eigenvalues -- 6.91504 6.93013 6.95896 7.00013 7.01133 Alpha virt. eigenvalues -- 7.03753 7.06382 7.10371 7.11394 7.13676 Alpha virt. eigenvalues -- 7.21764 7.22742 7.24570 7.29302 7.30371 Alpha virt. eigenvalues -- 7.34507 7.37824 7.44670 7.49148 7.54278 Alpha virt. eigenvalues -- 7.63843 7.74583 7.84014 7.85630 8.03770 Alpha virt. eigenvalues -- 8.23049 8.36775 8.44247 13.86665 15.31522 Alpha virt. eigenvalues -- 15.60893 16.26975 17.56887 17.87825 17.99822 Alpha virt. eigenvalues -- 18.39739 18.70775 19.83011 Beta occ. eigenvalues -- -19.35586 -19.31705 -19.31691 -19.29905 -10.36205 Beta occ. eigenvalues -- -10.34981 -10.29116 -10.28292 -10.28050 -10.27918 Beta occ. eigenvalues -- -1.27304 -1.24227 -1.02754 -0.96835 -0.87721 Beta occ. eigenvalues -- -0.85098 -0.80163 -0.79678 -0.70601 -0.66128 Beta occ. eigenvalues -- -0.62675 -0.59999 -0.58997 -0.56783 -0.55889 Beta occ. eigenvalues -- -0.54340 -0.52293 -0.50504 -0.49665 -0.48373 Beta occ. eigenvalues -- -0.47688 -0.47255 -0.46021 -0.45688 -0.44235 Beta occ. eigenvalues -- -0.43111 -0.41203 -0.39401 -0.35778 -0.34030 Beta virt. eigenvalues -- -0.02646 0.02644 0.03516 0.03829 0.04039 Beta virt. eigenvalues -- 0.05174 0.05431 0.05659 0.06155 0.06459 Beta virt. eigenvalues -- 0.07602 0.07796 0.08273 0.08434 0.09708 Beta virt. eigenvalues -- 0.10003 0.10493 0.11417 0.11754 0.12148 Beta virt. eigenvalues -- 0.12714 0.13028 0.13395 0.13734 0.14019 Beta virt. eigenvalues -- 0.14525 0.14840 0.15106 0.15191 0.15695 Beta virt. eigenvalues -- 0.16078 0.17145 0.17431 0.17610 0.18152 Beta virt. eigenvalues -- 0.18651 0.19130 0.19236 0.19547 0.20205 Beta virt. eigenvalues -- 0.21334 0.21601 0.22361 0.22694 0.23146 Beta virt. eigenvalues -- 0.23627 0.24260 0.24340 0.24751 0.25501 Beta virt. eigenvalues -- 0.25621 0.25819 0.26303 0.26825 0.27443 Beta virt. eigenvalues -- 0.27667 0.28210 0.28866 0.29418 0.29808 Beta virt. eigenvalues -- 0.30466 0.30732 0.30910 0.31660 0.32106 Beta virt. eigenvalues -- 0.32477 0.32746 0.33235 0.33728 0.34060 Beta virt. eigenvalues -- 0.34689 0.35076 0.35719 0.36169 0.36513 Beta virt. eigenvalues -- 0.37641 0.37692 0.37912 0.38097 0.38417 Beta virt. eigenvalues -- 0.38856 0.39201 0.39899 0.40108 0.40356 Beta virt. eigenvalues -- 0.41211 0.41663 0.41799 0.42215 0.42644 Beta virt. eigenvalues -- 0.42969 0.43361 0.43941 0.44596 0.44952 Beta virt. eigenvalues -- 0.45267 0.45634 0.46054 0.46872 0.47534 Beta virt. eigenvalues -- 0.47683 0.47808 0.48189 0.48920 0.49524 Beta virt. eigenvalues -- 0.49930 0.50281 0.50730 0.51274 0.52027 Beta virt. eigenvalues -- 0.52367 0.53162 0.53533 0.53777 0.54035 Beta virt. eigenvalues -- 0.54598 0.55034 0.55448 0.55695 0.56232 Beta virt. eigenvalues -- 0.56823 0.57925 0.58185 0.58444 0.58930 Beta virt. eigenvalues -- 0.58956 0.59801 0.60393 0.60967 0.61407 Beta virt. eigenvalues -- 0.61846 0.62235 0.63188 0.63520 0.63849 Beta virt. eigenvalues -- 0.64383 0.65310 0.65969 0.67241 0.67531 Beta virt. eigenvalues -- 0.68346 0.68878 0.69860 0.70570 0.71053 Beta virt. eigenvalues -- 0.72043 0.72702 0.73331 0.73841 0.74969 Beta virt. eigenvalues -- 0.75136 0.75570 0.76582 0.77289 0.77453 Beta virt. eigenvalues -- 0.78082 0.78429 0.79656 0.80036 0.80693 Beta virt. eigenvalues -- 0.80762 0.81142 0.81560 0.82508 0.83085 Beta virt. eigenvalues -- 0.83313 0.83956 0.84438 0.85252 0.86345 Beta virt. eigenvalues -- 0.86559 0.86926 0.87754 0.87846 0.89065 Beta virt. eigenvalues -- 0.89358 0.89751 0.90639 0.91017 0.91626 Beta virt. eigenvalues -- 0.92098 0.92522 0.93001 0.93398 0.93759 Beta virt. eigenvalues -- 0.94210 0.95622 0.96140 0.96968 0.97345 Beta virt. eigenvalues -- 0.97684 0.97848 0.98700 0.99420 0.99652 Beta virt. eigenvalues -- 0.99889 1.00036 1.00875 1.01460 1.02410 Beta virt. eigenvalues -- 1.02499 1.03180 1.04056 1.04451 1.05324 Beta virt. eigenvalues -- 1.06113 1.06340 1.08158 1.08462 1.09341 Beta virt. eigenvalues -- 1.09398 1.09970 1.10096 1.10590 1.11392 Beta virt. eigenvalues -- 1.11753 1.12642 1.13887 1.14256 1.14751 Beta virt. eigenvalues -- 1.15810 1.15930 1.16841 1.17012 1.17662 Beta virt. eigenvalues -- 1.18738 1.19466 1.20187 1.20336 1.20929 Beta virt. eigenvalues -- 1.21550 1.23166 1.23503 1.23819 1.24109 Beta virt. eigenvalues -- 1.25027 1.25475 1.26351 1.27783 1.28940 Beta virt. eigenvalues -- 1.29328 1.29879 1.30165 1.31527 1.32052 Beta virt. eigenvalues -- 1.32754 1.33399 1.34037 1.34391 1.35160 Beta virt. eigenvalues -- 1.36478 1.36650 1.37631 1.38212 1.39105 Beta virt. eigenvalues -- 1.39690 1.40977 1.41141 1.41501 1.42200 Beta virt. eigenvalues -- 1.42578 1.43543 1.44193 1.44739 1.45488 Beta virt. eigenvalues -- 1.47110 1.48365 1.48790 1.49042 1.49704 Beta virt. eigenvalues -- 1.50395 1.50851 1.51103 1.52269 1.52707 Beta virt. eigenvalues -- 1.53237 1.53694 1.54737 1.55730 1.56056 Beta virt. eigenvalues -- 1.57656 1.57834 1.58077 1.58803 1.58989 Beta virt. eigenvalues -- 1.59500 1.60460 1.60820 1.61703 1.62427 Beta virt. eigenvalues -- 1.63369 1.63595 1.64658 1.65499 1.65970 Beta virt. eigenvalues -- 1.66737 1.67001 1.67733 1.68065 1.68613 Beta virt. eigenvalues -- 1.69134 1.70295 1.70705 1.71948 1.72543 Beta virt. eigenvalues -- 1.73399 1.73967 1.74162 1.75036 1.76015 Beta virt. eigenvalues -- 1.76867 1.77545 1.78207 1.78807 1.79357 Beta virt. eigenvalues -- 1.79894 1.80795 1.81158 1.82577 1.83148 Beta virt. eigenvalues -- 1.83469 1.83770 1.84243 1.86012 1.87105 Beta virt. eigenvalues -- 1.87743 1.87904 1.88027 1.88657 1.89521 Beta virt. eigenvalues -- 1.90484 1.91051 1.92095 1.93337 1.94231 Beta virt. eigenvalues -- 1.95351 1.96337 1.97125 1.98485 2.00107 Beta virt. eigenvalues -- 2.00362 2.01122 2.01326 2.02585 2.03955 Beta virt. eigenvalues -- 2.04016 2.05213 2.06056 2.07341 2.07723 Beta virt. eigenvalues -- 2.09307 2.09959 2.10758 2.11360 2.12694 Beta virt. eigenvalues -- 2.13596 2.14284 2.14547 2.15403 2.17146 Beta virt. eigenvalues -- 2.17416 2.17854 2.18768 2.19544 2.20643 Beta virt. eigenvalues -- 2.21556 2.22930 2.23916 2.24482 2.25429 Beta virt. eigenvalues -- 2.26351 2.27214 2.28485 2.29975 2.30160 Beta virt. eigenvalues -- 2.31029 2.31538 2.32356 2.33270 2.35001 Beta virt. eigenvalues -- 2.35269 2.35888 2.37022 2.38148 2.38662 Beta virt. eigenvalues -- 2.40116 2.40483 2.41816 2.43444 2.44670 Beta virt. eigenvalues -- 2.45202 2.46369 2.47182 2.48372 2.49293 Beta virt. eigenvalues -- 2.50360 2.51280 2.52998 2.55349 2.58125 Beta virt. eigenvalues -- 2.58398 2.60031 2.61096 2.62990 2.64106 Beta virt. eigenvalues -- 2.65442 2.67855 2.69372 2.69799 2.71972 Beta virt. eigenvalues -- 2.72858 2.74213 2.75285 2.77203 2.79879 Beta virt. eigenvalues -- 2.80590 2.82236 2.82742 2.85225 2.85548 Beta virt. eigenvalues -- 2.86190 2.89881 2.91767 2.93426 2.96246 Beta virt. eigenvalues -- 2.98328 2.99541 3.00946 3.03196 3.05780 Beta virt. eigenvalues -- 3.06831 3.08108 3.10216 3.11660 3.13557 Beta virt. eigenvalues -- 3.18283 3.19069 3.19766 3.22654 3.23457 Beta virt. eigenvalues -- 3.26607 3.26757 3.29008 3.29454 3.31666 Beta virt. eigenvalues -- 3.32880 3.34766 3.35925 3.36898 3.37833 Beta virt. eigenvalues -- 3.39529 3.40258 3.41564 3.43229 3.45074 Beta virt. eigenvalues -- 3.46299 3.48021 3.48572 3.49764 3.51067 Beta virt. eigenvalues -- 3.51661 3.52192 3.52647 3.55095 3.55835 Beta virt. eigenvalues -- 3.56229 3.57428 3.58638 3.60886 3.61232 Beta virt. eigenvalues -- 3.61318 3.61862 3.63572 3.63985 3.66484 Beta virt. eigenvalues -- 3.67290 3.67902 3.69082 3.70599 3.70911 Beta virt. eigenvalues -- 3.71422 3.72481 3.73531 3.75086 3.75747 Beta virt. eigenvalues -- 3.76133 3.77296 3.78864 3.79818 3.81347 Beta virt. eigenvalues -- 3.82436 3.83103 3.84793 3.85207 3.86711 Beta virt. eigenvalues -- 3.87784 3.88069 3.89975 3.90798 3.91812 Beta virt. eigenvalues -- 3.93658 3.94204 3.95846 3.96343 3.97068 Beta virt. eigenvalues -- 3.99394 3.99556 4.00242 4.01173 4.01731 Beta virt. eigenvalues -- 4.02826 4.06184 4.06900 4.07611 4.08633 Beta virt. eigenvalues -- 4.09141 4.10361 4.10650 4.11378 4.14204 Beta virt. eigenvalues -- 4.15571 4.16297 4.17255 4.17957 4.18396 Beta virt. eigenvalues -- 4.20131 4.21214 4.22718 4.23413 4.24126 Beta virt. eigenvalues -- 4.24597 4.25750 4.26968 4.29531 4.31576 Beta virt. eigenvalues -- 4.32502 4.35169 4.37189 4.37724 4.39447 Beta virt. eigenvalues -- 4.40974 4.41450 4.43509 4.45458 4.46265 Beta virt. eigenvalues -- 4.46892 4.48194 4.49467 4.50976 4.51920 Beta virt. eigenvalues -- 4.55199 4.55560 4.56687 4.57766 4.58513 Beta virt. eigenvalues -- 4.59110 4.60210 4.60905 4.63290 4.64698 Beta virt. eigenvalues -- 4.67218 4.68062 4.69502 4.69776 4.71461 Beta virt. eigenvalues -- 4.72354 4.74198 4.74816 4.77234 4.78347 Beta virt. eigenvalues -- 4.78999 4.79439 4.80444 4.81310 4.83494 Beta virt. eigenvalues -- 4.86588 4.87793 4.88715 4.89344 4.91600 Beta virt. eigenvalues -- 4.92072 4.93235 4.94045 4.96617 4.98430 Beta virt. eigenvalues -- 5.00624 5.01718 5.03237 5.05593 5.07815 Beta virt. eigenvalues -- 5.08229 5.08739 5.09331 5.10603 5.12306 Beta virt. eigenvalues -- 5.13384 5.14627 5.16177 5.17005 5.18391 Beta virt. eigenvalues -- 5.20405 5.20840 5.22474 5.23720 5.24334 Beta virt. eigenvalues -- 5.26100 5.28040 5.29728 5.30108 5.31583 Beta virt. eigenvalues -- 5.32620 5.33408 5.35956 5.37772 5.39122 Beta virt. eigenvalues -- 5.40568 5.42985 5.44858 5.45530 5.47817 Beta virt. eigenvalues -- 5.49774 5.51452 5.53136 5.55583 5.56915 Beta virt. eigenvalues -- 5.57760 5.60858 5.62807 5.64867 5.66960 Beta virt. eigenvalues -- 5.68491 5.71475 5.76079 5.81764 5.82650 Beta virt. eigenvalues -- 5.87430 5.89001 5.90653 5.91934 5.94042 Beta virt. eigenvalues -- 5.94383 5.96466 5.98370 5.99753 6.01672 Beta virt. eigenvalues -- 6.04745 6.07799 6.09735 6.10492 6.13277 Beta virt. eigenvalues -- 6.14631 6.15539 6.19187 6.28847 6.32744 Beta virt. eigenvalues -- 6.33935 6.34227 6.38633 6.40778 6.41290 Beta virt. eigenvalues -- 6.45341 6.50552 6.52793 6.54912 6.58292 Beta virt. eigenvalues -- 6.59282 6.61729 6.64757 6.66514 6.67284 Beta virt. eigenvalues -- 6.69950 6.71707 6.74132 6.74630 6.77217 Beta virt. eigenvalues -- 6.79709 6.81702 6.83259 6.83853 6.90656 Beta virt. eigenvalues -- 6.92300 6.93443 6.94657 6.97089 7.00065 Beta virt. eigenvalues -- 7.01311 7.03916 7.10046 7.11710 7.12881 Beta virt. eigenvalues -- 7.13736 7.22348 7.24116 7.27775 7.30397 Beta virt. eigenvalues -- 7.30955 7.34754 7.40384 7.45951 7.50574 Beta virt. eigenvalues -- 7.56359 7.63860 7.74590 7.84187 7.86632 Beta virt. eigenvalues -- 8.05102 8.23058 8.36902 8.45151 13.89337 Beta virt. eigenvalues -- 15.31529 15.60969 16.28236 17.56875 17.87865 Beta virt. eigenvalues -- 17.99823 18.39782 18.70787 19.83047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.388157 0.489624 0.003370 -0.007413 -0.095062 -0.019072 2 C 0.489624 7.355106 0.471073 0.469631 -0.734816 -0.013042 3 H 0.003370 0.471073 0.368794 0.005128 -0.006961 -0.023079 4 H -0.007413 0.469631 0.005128 0.420941 -0.078163 0.000637 5 C -0.095062 -0.734816 -0.006961 -0.078163 6.920375 -0.552005 6 C -0.019072 -0.013042 -0.023079 0.000637 -0.552005 6.869655 7 H -0.001594 -0.028905 -0.020573 0.005871 -0.183684 0.454977 8 H -0.039027 -0.145917 -0.001425 -0.009237 -0.119310 0.224147 9 C 0.003717 0.022558 0.008170 -0.007030 0.361492 -0.299747 10 H 0.001885 0.011488 0.000689 0.000377 0.013810 -0.174244 11 C -0.000745 -0.001417 0.002114 0.002772 -0.075452 0.062534 12 H 0.000031 0.004353 -0.000259 0.000823 0.010997 0.006459 13 H -0.000688 -0.004827 0.000719 0.000006 -0.011311 -0.052199 14 H -0.000109 0.000449 0.000145 -0.000034 -0.017014 0.006676 15 C 0.000385 -0.211871 -0.038825 -0.033520 -0.916945 -0.082274 16 H -0.006929 -0.067838 -0.008733 -0.003805 -0.039942 0.033297 17 H 0.004544 0.044078 0.001557 -0.003623 -0.050721 -0.095695 18 H 0.001859 -0.052656 -0.007594 -0.013072 -0.162822 0.014356 19 O 0.015187 -0.001325 -0.011881 -0.021595 -0.380222 0.137310 20 O 0.016257 -0.007772 -0.006671 0.005935 -0.097998 -0.013031 21 O 0.000222 0.002129 -0.000767 0.001007 -0.026074 0.072892 22 O -0.000627 -0.001694 0.001325 -0.000449 -0.004057 0.007139 23 H -0.000130 -0.000798 -0.000446 0.000053 0.001817 0.012234 7 8 9 10 11 12 1 H -0.001594 -0.039027 0.003717 0.001885 -0.000745 0.000031 2 C -0.028905 -0.145917 0.022558 0.011488 -0.001417 0.004353 3 H -0.020573 -0.001425 0.008170 0.000689 0.002114 -0.000259 4 H 0.005871 -0.009237 -0.007030 0.000377 0.002772 0.000823 5 C -0.183684 -0.119310 0.361492 0.013810 -0.075452 0.010997 6 C 0.454977 0.224147 -0.299747 -0.174244 0.062534 0.006459 7 H 0.886832 -0.156489 -0.208527 -0.037849 0.025805 0.010931 8 H -0.156489 1.027646 -0.144263 -0.132011 0.044441 -0.027156 9 C -0.208527 -0.144263 6.076346 0.437242 -0.265103 0.023121 10 H -0.037849 -0.132011 0.437242 0.827109 -0.198605 0.011516 11 C 0.025805 0.044441 -0.265103 -0.198605 6.164928 0.377042 12 H 0.010931 -0.027156 0.023121 0.011516 0.377042 0.384501 13 H -0.000334 0.024809 -0.020483 -0.020293 0.341299 -0.026354 14 H -0.001544 0.012013 -0.081225 -0.049025 0.510969 -0.017432 15 C 0.043636 0.064720 -0.080442 -0.000697 -0.019056 -0.002983 16 H -0.012014 0.016608 -0.002477 -0.002316 -0.005899 -0.000760 17 H 0.007076 -0.009409 -0.009349 0.005305 -0.002355 0.001423 18 H 0.004733 0.003422 -0.005263 -0.000485 0.003028 -0.000695 19 O 0.017304 -0.015199 -0.006842 0.001039 0.005468 -0.008195 20 O 0.016290 -0.011333 -0.034910 0.001533 0.013161 -0.010538 21 O 0.029910 -0.002449 -0.091454 -0.184408 0.089528 -0.010958 22 O -0.059074 0.044215 -0.126509 -0.008639 0.005263 0.001336 23 H -0.001075 -0.001837 0.009336 0.020458 -0.007394 0.000285 13 14 15 16 17 18 1 H -0.000688 -0.000109 0.000385 -0.006929 0.004544 0.001859 2 C -0.004827 0.000449 -0.211871 -0.067838 0.044078 -0.052656 3 H 0.000719 0.000145 -0.038825 -0.008733 0.001557 -0.007594 4 H 0.000006 -0.000034 -0.033520 -0.003805 -0.003623 -0.013072 5 C -0.011311 -0.017014 -0.916945 -0.039942 -0.050721 -0.162822 6 C -0.052199 0.006676 -0.082274 0.033297 -0.095695 0.014356 7 H -0.000334 -0.001544 0.043636 -0.012014 0.007076 0.004733 8 H 0.024809 0.012013 0.064720 0.016608 -0.009409 0.003422 9 C -0.020483 -0.081225 -0.080442 -0.002477 -0.009349 -0.005263 10 H -0.020293 -0.049025 -0.000697 -0.002316 0.005305 -0.000485 11 C 0.341299 0.510969 -0.019056 -0.005899 -0.002355 0.003028 12 H -0.026354 -0.017432 -0.002983 -0.000760 0.001423 -0.000695 13 H 0.447648 -0.007915 0.001269 -0.001834 0.001547 -0.002423 14 H -0.007915 0.454536 0.002320 0.000373 -0.001001 0.000505 15 C 0.001269 0.002320 7.138387 0.450323 0.360043 0.535856 16 H -0.001834 0.000373 0.450323 0.436291 -0.056987 -0.001808 17 H 0.001547 -0.001001 0.360043 -0.056987 0.491049 -0.026770 18 H -0.002423 0.000505 0.535856 -0.001808 -0.026770 0.503998 19 O -0.001735 0.004261 0.078585 -0.007515 0.026682 0.034603 20 O 0.012444 0.001253 0.023432 0.001973 -0.006096 -0.003853 21 O 0.019513 0.024167 -0.017230 -0.011013 -0.008314 0.010197 22 O -0.002537 -0.000488 0.024932 -0.006084 0.010052 -0.000645 23 H -0.000880 -0.000722 -0.004962 0.001565 -0.000095 -0.000625 19 20 21 22 23 1 H 0.015187 0.016257 0.000222 -0.000627 -0.000130 2 C -0.001325 -0.007772 0.002129 -0.001694 -0.000798 3 H -0.011881 -0.006671 -0.000767 0.001325 -0.000446 4 H -0.021595 0.005935 0.001007 -0.000449 0.000053 5 C -0.380222 -0.097998 -0.026074 -0.004057 0.001817 6 C 0.137310 -0.013031 0.072892 0.007139 0.012234 7 H 0.017304 0.016290 0.029910 -0.059074 -0.001075 8 H -0.015199 -0.011333 -0.002449 0.044215 -0.001837 9 C -0.006842 -0.034910 -0.091454 -0.126509 0.009336 10 H 0.001039 0.001533 -0.184408 -0.008639 0.020458 11 C 0.005468 0.013161 0.089528 0.005263 -0.007394 12 H -0.008195 -0.010538 -0.010958 0.001336 0.000285 13 H -0.001735 0.012444 0.019513 -0.002537 -0.000880 14 H 0.004261 0.001253 0.024167 -0.000488 -0.000722 15 C 0.078585 0.023432 -0.017230 0.024932 -0.004962 16 H -0.007515 0.001973 -0.011013 -0.006084 0.001565 17 H 0.026682 -0.006096 -0.008314 0.010052 -0.000095 18 H 0.034603 -0.003853 0.010197 -0.000645 -0.000625 19 O 8.794822 -0.331868 0.002958 -0.001959 0.000017 20 O -0.331868 8.882463 0.001716 0.000337 -0.000007 21 O 0.002958 0.001716 8.805858 -0.182644 0.005942 22 O -0.001959 0.000337 -0.182644 8.413399 0.146749 23 H 0.000017 -0.000007 0.005942 0.146749 0.697743 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000736 -0.003378 -0.000620 0.001560 -0.006437 0.002622 2 C -0.003378 0.008425 0.001512 0.004144 -0.014281 0.011248 3 H -0.000620 0.001512 0.001076 -0.004848 0.011201 -0.000650 4 H 0.001560 0.004144 -0.004848 0.007213 -0.018781 0.001146 5 C -0.006437 -0.014281 0.011201 -0.018781 -0.020810 0.036172 6 C 0.002622 0.011248 -0.000650 0.001146 0.036172 0.010132 7 H 0.003506 0.007256 -0.003903 0.001802 -0.022400 -0.003101 8 H -0.001748 0.001368 0.001044 -0.000504 0.015201 -0.008155 9 C -0.000064 -0.001399 0.000013 -0.000281 0.002185 -0.012884 10 H 0.000040 -0.000137 -0.000072 0.000024 -0.000088 -0.002519 11 C 0.000005 0.001262 -0.000064 -0.000009 -0.003356 0.005437 12 H -0.000101 -0.000527 0.000043 -0.000072 0.004649 -0.003731 13 H 0.000110 0.000788 -0.000052 0.000017 -0.001398 0.000605 14 H 0.000011 0.000190 0.000022 0.000002 -0.001737 0.001598 15 C 0.002330 0.002333 -0.003986 0.004707 -0.011253 -0.010029 16 H 0.000164 -0.000823 -0.000586 0.000184 0.002854 -0.001770 17 H -0.000239 -0.001283 0.000663 -0.000397 0.003228 0.001050 18 H 0.000644 0.003648 -0.001100 0.001480 -0.009036 -0.000014 19 O 0.001649 -0.011858 -0.001569 0.008521 0.003385 -0.014136 20 O -0.005111 -0.008425 0.002470 -0.005402 0.031398 -0.008441 21 O 0.000026 0.000450 -0.000046 0.000042 0.001235 -0.000057 22 O 0.000015 0.000132 -0.000024 0.000005 -0.000449 -0.000182 23 H -0.000009 -0.000041 0.000002 0.000000 0.000395 0.000038 7 8 9 10 11 12 1 H 0.003506 -0.001748 -0.000064 0.000040 0.000005 -0.000101 2 C 0.007256 0.001368 -0.001399 -0.000137 0.001262 -0.000527 3 H -0.003903 0.001044 0.000013 -0.000072 -0.000064 0.000043 4 H 0.001802 -0.000504 -0.000281 0.000024 -0.000009 -0.000072 5 C -0.022400 0.015201 0.002185 -0.000088 -0.003356 0.004649 6 C -0.003101 -0.008155 -0.012884 -0.002519 0.005437 -0.003731 7 H 0.040946 -0.012570 -0.012980 -0.002551 0.001743 -0.001133 8 H -0.012570 0.001812 0.001722 0.001045 -0.000403 -0.000111 9 C -0.012980 0.001722 0.028260 0.004385 -0.012346 0.005564 10 H -0.002551 0.001045 0.004385 0.002350 -0.000826 0.001036 11 C 0.001743 -0.000403 -0.012346 -0.000826 0.019109 -0.006525 12 H -0.001133 -0.000111 0.005564 0.001036 -0.006525 0.001905 13 H 0.000651 -0.000653 -0.001415 -0.000358 0.000609 -0.001220 14 H 0.000764 -0.000272 -0.003194 -0.001175 0.001522 -0.003435 15 C 0.002147 -0.001888 -0.000453 0.000185 0.000377 -0.000584 16 H 0.000348 -0.000448 0.000218 0.000124 -0.000130 0.000039 17 H -0.001921 0.000573 0.000788 -0.000046 0.000068 -0.000100 18 H 0.001338 -0.000513 -0.000438 0.000028 0.000185 -0.000074 19 O -0.004828 0.003793 0.006682 0.000523 -0.002560 0.000819 20 O 0.003621 -0.002368 -0.004491 -0.000670 0.001972 -0.003477 21 O -0.000291 0.000319 -0.000913 -0.000956 0.000525 -0.000434 22 O 0.000731 -0.000114 -0.000242 0.000166 -0.000031 -0.000019 23 H -0.000448 0.000051 0.000150 0.000118 -0.000041 0.000032 13 14 15 16 17 18 1 H 0.000110 0.000011 0.002330 0.000164 -0.000239 0.000644 2 C 0.000788 0.000190 0.002333 -0.000823 -0.001283 0.003648 3 H -0.000052 0.000022 -0.003986 -0.000586 0.000663 -0.001100 4 H 0.000017 0.000002 0.004707 0.000184 -0.000397 0.001480 5 C -0.001398 -0.001737 -0.011253 0.002854 0.003228 -0.009036 6 C 0.000605 0.001598 -0.010029 -0.001770 0.001050 -0.000014 7 H 0.000651 0.000764 0.002147 0.000348 -0.001921 0.001338 8 H -0.000653 -0.000272 -0.001888 -0.000448 0.000573 -0.000513 9 C -0.001415 -0.003194 -0.000453 0.000218 0.000788 -0.000438 10 H -0.000358 -0.001175 0.000185 0.000124 -0.000046 0.000028 11 C 0.000609 0.001522 0.000377 -0.000130 0.000068 0.000185 12 H -0.001220 -0.003435 -0.000584 0.000039 -0.000100 -0.000074 13 H 0.000404 0.001110 0.001095 -0.000081 0.000536 0.000009 14 H 0.001110 0.004145 0.000225 -0.000036 0.000088 0.000030 15 C 0.001095 0.000225 0.014400 -0.002115 -0.000906 0.001658 16 H -0.000081 -0.000036 -0.002115 -0.003627 0.003919 0.000823 17 H 0.000536 0.000088 -0.000906 0.003919 -0.001810 -0.002943 18 H 0.000009 0.000030 0.001658 0.000823 -0.002943 0.002824 19 O -0.004490 -0.001067 0.007993 0.000680 -0.001196 0.002517 20 O 0.003007 0.001060 -0.000181 -0.000009 0.000128 -0.000149 21 O 0.000189 0.000301 0.000222 0.000215 -0.000225 -0.000081 22 O 0.000030 0.000013 0.000132 0.000043 -0.000077 0.000017 23 H -0.000012 -0.000052 -0.000172 -0.000003 0.000038 -0.000009 19 20 21 22 23 1 H 0.001649 -0.005111 0.000026 0.000015 -0.000009 2 C -0.011858 -0.008425 0.000450 0.000132 -0.000041 3 H -0.001569 0.002470 -0.000046 -0.000024 0.000002 4 H 0.008521 -0.005402 0.000042 0.000005 0.000000 5 C 0.003385 0.031398 0.001235 -0.000449 0.000395 6 C -0.014136 -0.008441 -0.000057 -0.000182 0.000038 7 H -0.004828 0.003621 -0.000291 0.000731 -0.000448 8 H 0.003793 -0.002368 0.000319 -0.000114 0.000051 9 C 0.006682 -0.004491 -0.000913 -0.000242 0.000150 10 H 0.000523 -0.000670 -0.000956 0.000166 0.000118 11 C -0.002560 0.001972 0.000525 -0.000031 -0.000041 12 H 0.000819 -0.003477 -0.000434 -0.000019 0.000032 13 H -0.004490 0.003007 0.000189 0.000030 -0.000012 14 H -0.001067 0.001060 0.000301 0.000013 -0.000052 15 C 0.007993 -0.000181 0.000222 0.000132 -0.000172 16 H 0.000680 -0.000009 0.000215 0.000043 -0.000003 17 H -0.001196 0.000128 -0.000225 -0.000077 0.000038 18 H 0.002517 -0.000149 -0.000081 0.000017 -0.000009 19 O 0.488090 -0.184123 -0.000620 -0.000063 0.000020 20 O -0.184123 0.876025 0.000031 -0.000003 -0.000013 21 O -0.000620 0.000031 0.000269 -0.000018 -0.000050 22 O -0.000063 -0.000003 -0.000018 0.000262 -0.000209 23 H 0.000020 -0.000013 -0.000050 -0.000209 0.000230 Mulliken charges and spin densities: 1 2 1 H 0.246159 -0.004289 2 C -1.597612 0.000604 3 H 0.264128 0.000527 4 H 0.264759 0.000552 5 C 2.244067 0.001879 6 C -0.577927 0.004381 7 H 0.208297 -0.001272 8 H 0.353040 -0.002819 9 C 0.441643 -0.001133 10 H 0.476121 0.000627 11 C -1.072328 0.006520 12 H 0.272511 -0.007454 13 H 0.304556 -0.000520 14 H 0.158843 0.000115 15 C -1.315083 0.006238 16 H 0.295525 -0.000017 17 H 0.317058 -0.000064 18 H 0.166155 0.000844 19 O -0.329899 0.298162 20 O -0.452716 0.696851 21 O -0.530727 0.000135 22 O -0.259342 0.000119 23 H 0.122771 0.000014 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.822565 -0.002605 5 C 2.244067 0.001879 6 C -0.016590 0.000290 9 C 0.917764 -0.000506 11 C -0.336418 -0.001339 15 C -0.536346 0.007001 19 O -0.329899 0.298162 20 O -0.452716 0.696851 21 O -0.530727 0.000135 22 O -0.136571 0.000133 APT charges: 1 1 H 0.014116 2 C -0.028671 3 H 0.015066 4 H -0.005434 5 C 0.446189 6 C -0.066799 7 H 0.015974 8 H 0.010196 9 C 0.488680 10 H -0.078894 11 C -0.009930 12 H 0.018006 13 H 0.019465 14 H -0.003758 15 C -0.021201 16 H 0.021775 17 H 0.022222 18 H -0.004146 19 O -0.312218 20 O -0.145385 21 O -0.324061 22 O -0.316858 23 H 0.245665 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.004924 5 C 0.446189 6 C -0.040629 9 C 0.409787 11 C 0.023783 15 C 0.018651 19 O -0.312218 20 O -0.145385 21 O -0.324061 22 O -0.071193 Electronic spatial extent (au): = 1576.1874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1356 Y= -1.0732 Z= -1.1464 Tot= 2.6508 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3288 YY= -61.6934 ZZ= -60.8985 XY= -6.0987 XZ= 2.9934 YZ= -0.3157 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3114 YY= -1.0531 ZZ= -0.2583 XY= -6.0987 XZ= 2.9934 YZ= -0.3157 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.5934 YYY= 2.0220 ZZZ= 0.7836 XYY= -5.8132 XXY= -13.4818 XXZ= -9.6509 XZZ= -1.2031 YZZ= 0.7510 YYZ= -0.1573 XYZ= -1.3813 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -929.8570 YYYY= -589.0133 ZZZZ= -278.4438 XXXY= 27.2426 XXXZ= 42.0617 YYYX= 12.3920 YYYZ= 2.3322 ZZZX= 1.8245 ZZZY= -0.9158 XXYY= -291.0903 XXZZ= -229.1596 YYZZ= -143.7102 XXYZ= 2.8272 YYXZ= 2.4377 ZZXY= 6.7270 N-N= 6.137703815232D+02 E-N=-2.485658047831D+03 KE= 5.340839390433D+02 Exact polarizability: 99.111 3.588 97.278 -1.129 -0.840 84.309 Approx polarizability: 99.048 7.620 103.608 -1.413 -1.210 98.163 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.41074 -0.14656 -0.13701 2 C(13) 0.00333 3.74515 1.33636 1.24925 3 H(1) -0.00038 -1.68092 -0.59979 -0.56070 4 H(1) -0.00025 -1.13096 -0.40355 -0.37725 5 C(13) -0.00949 -10.67357 -3.80860 -3.56032 6 C(13) 0.00264 2.96590 1.05831 0.98932 7 H(1) -0.00035 -1.57773 -0.56297 -0.52627 8 H(1) -0.00023 -1.02524 -0.36583 -0.34198 9 C(13) -0.00042 -0.47545 -0.16965 -0.15859 10 H(1) 0.00032 1.42246 0.50757 0.47448 11 C(13) -0.00052 -0.58504 -0.20876 -0.19515 12 H(1) -0.00007 -0.29444 -0.10507 -0.09822 13 H(1) 0.00020 0.89362 0.31887 0.29808 14 H(1) -0.00007 -0.29261 -0.10441 -0.09761 15 C(13) -0.00102 -1.14805 -0.40965 -0.38295 16 H(1) -0.00047 -2.10855 -0.75238 -0.70334 17 H(1) -0.00012 -0.55363 -0.19755 -0.18467 18 H(1) -0.00008 -0.34642 -0.12361 -0.11555 19 O(17) 0.04082 -24.74258 -8.82877 -8.25324 20 O(17) 0.04046 -24.52484 -8.75107 -8.18060 21 O(17) 0.00042 -0.25697 -0.09169 -0.08572 22 O(17) -0.00007 0.04380 0.01563 0.01461 23 H(1) 0.00000 -0.01260 -0.00450 -0.00420 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007992 0.008029 -0.000037 2 Atom -0.006837 0.007035 -0.000198 3 Atom -0.002653 0.005126 -0.002474 4 Atom -0.003790 0.009359 -0.005569 5 Atom -0.000734 0.007599 -0.006864 6 Atom 0.001079 -0.008329 0.007250 7 Atom 0.000649 0.000721 -0.001370 8 Atom 0.003365 -0.005808 0.002443 9 Atom 0.006635 -0.003415 -0.003220 10 Atom 0.003228 -0.002012 -0.001216 11 Atom 0.004823 -0.003646 -0.001177 12 Atom 0.007645 -0.001333 -0.006313 13 Atom 0.007375 -0.004311 -0.003064 14 Atom 0.003053 -0.001283 -0.001770 15 Atom -0.000058 0.003761 -0.003702 16 Atom 0.000032 0.002113 -0.002144 17 Atom 0.001868 -0.001315 -0.000553 18 Atom -0.003585 0.004051 -0.000466 19 Atom 0.875481 -0.022031 -0.853450 20 Atom 1.541071 -0.086847 -1.454224 21 Atom 0.003150 -0.001911 -0.001238 22 Atom 0.001600 -0.000367 -0.001233 23 Atom 0.001143 -0.000463 -0.000680 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000485 -0.001523 0.009038 2 Atom -0.005526 -0.010776 0.013640 3 Atom 0.002059 0.000122 0.002785 4 Atom -0.004797 -0.000030 0.000600 5 Atom 0.010285 0.001908 0.003037 6 Atom 0.003094 0.015843 -0.003700 7 Atom 0.003897 0.002944 0.002339 8 Atom 0.006376 0.010224 0.004253 9 Atom 0.000863 0.001806 0.000049 10 Atom 0.000102 0.001840 -0.000011 11 Atom -0.004251 -0.000688 -0.002148 12 Atom -0.007850 0.000464 -0.001089 13 Atom -0.004887 -0.005604 0.001672 14 Atom -0.002003 -0.000774 0.000148 15 Atom 0.005603 -0.002678 -0.003949 16 Atom 0.003143 -0.000982 -0.001384 17 Atom 0.004491 -0.005072 -0.003788 18 Atom 0.002528 -0.001837 -0.005785 19 Atom -1.151307 0.175810 -0.076762 20 Atom -2.054125 0.286740 -0.165717 21 Atom 0.001707 -0.001143 -0.000426 22 Atom 0.001392 0.000158 -0.000188 23 Atom 0.000644 0.000159 0.000043 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0085 -4.515 -1.611 -1.506 0.9286 -0.1570 0.3362 1 H(1) Bbb -0.0055 -2.935 -1.047 -0.979 -0.3668 -0.5258 0.7675 Bcc 0.0140 7.450 2.658 2.485 -0.0563 0.8360 0.5458 Baa -0.0157 -2.112 -0.754 -0.705 0.6807 -0.2477 0.6894 2 C(13) Bbb -0.0061 -0.818 -0.292 -0.273 0.6350 0.6688 -0.3867 Bcc 0.0218 2.930 1.046 0.977 -0.3653 0.7009 0.6126 Baa -0.0038 -2.012 -0.718 -0.671 0.5885 -0.3624 0.7227 3 H(1) Bbb -0.0027 -1.443 -0.515 -0.481 0.7796 0.0176 -0.6260 Bcc 0.0065 3.455 1.233 1.152 0.2142 0.9318 0.2929 Baa -0.0057 -3.024 -1.079 -1.009 -0.4168 -0.1687 0.8932 4 H(1) Bbb -0.0053 -2.815 -1.004 -0.939 0.8547 0.2618 0.4483 Bcc 0.0109 5.839 2.084 1.948 -0.3095 0.9503 0.0351 Baa -0.0077 -1.035 -0.369 -0.345 0.7273 -0.5656 0.3887 5 C(13) Bbb -0.0074 -0.993 -0.354 -0.331 -0.4094 0.0970 0.9072 Bcc 0.0151 2.028 0.724 0.677 0.5508 0.8189 0.1610 Baa -0.0152 -2.045 -0.730 -0.682 0.6266 -0.5669 -0.5347 6 C(13) Bbb -0.0051 -0.684 -0.244 -0.228 0.4559 0.8232 -0.3384 Bcc 0.0203 2.728 0.974 0.910 0.6320 -0.0317 0.7743 Baa -0.0036 -1.917 -0.684 -0.640 0.7175 -0.3097 -0.6239 7 H(1) Bbb -0.0028 -1.489 -0.531 -0.497 -0.2556 0.7162 -0.6494 Bcc 0.0064 3.407 1.216 1.136 0.6480 0.6254 0.4347 Baa -0.0093 -4.944 -1.764 -1.649 -0.5706 0.7939 0.2099 8 H(1) Bbb -0.0065 -3.478 -1.241 -1.160 -0.4372 -0.5101 0.7407 Bcc 0.0158 8.423 3.005 2.810 0.6952 0.3309 0.6382 Baa -0.0036 -0.486 -0.173 -0.162 -0.1872 0.6055 0.7735 9 C(13) Bbb -0.0034 -0.457 -0.163 -0.153 0.0416 0.7916 -0.6096 Bcc 0.0070 0.943 0.336 0.315 0.9814 0.0819 0.1734 Baa -0.0020 -1.081 -0.386 -0.361 -0.1119 0.9572 0.2667 10 H(1) Bbb -0.0019 -0.995 -0.355 -0.332 -0.3201 -0.2888 0.9023 Bcc 0.0039 2.077 0.741 0.693 0.9407 0.0156 0.3388 Baa -0.0064 -0.857 -0.306 -0.286 0.3468 0.8500 0.3966 11 C(13) Bbb -0.0002 -0.028 -0.010 -0.009 -0.1756 -0.3565 0.9176 Bcc 0.0066 0.885 0.316 0.295 0.9214 -0.3879 0.0256 Baa -0.0069 -3.666 -1.308 -1.223 0.2581 0.5253 0.8108 12 H(1) Bbb -0.0054 -2.869 -1.024 -0.957 0.4346 0.6864 -0.5831 Bcc 0.0122 6.535 2.332 2.180 0.8629 -0.5029 0.0511 Baa -0.0062 -3.314 -1.182 -1.105 0.4398 0.8305 0.3419 13 H(1) Bbb -0.0053 -2.818 -1.005 -0.940 0.2033 -0.4629 0.8628 Bcc 0.0115 6.131 2.188 2.045 0.8748 -0.3099 -0.3724 Baa -0.0021 -1.143 -0.408 -0.381 0.3778 0.8004 0.4654 14 H(1) Bbb -0.0018 -0.960 -0.343 -0.320 -0.0590 -0.4808 0.8748 Bcc 0.0039 2.103 0.750 0.702 0.9240 -0.3580 -0.1344 Baa -0.0054 -0.729 -0.260 -0.243 0.1300 0.3233 0.9373 15 C(13) Bbb -0.0041 -0.545 -0.194 -0.182 0.8284 -0.5549 0.0765 Bcc 0.0095 1.274 0.455 0.425 0.5449 0.7665 -0.3400 Baa -0.0026 -1.366 -0.487 -0.456 0.1035 0.2177 0.9705 16 H(1) Bbb -0.0022 -1.194 -0.426 -0.398 0.8162 -0.5762 0.0422 Bcc 0.0048 2.560 0.913 0.854 0.5684 0.7878 -0.2374 Baa -0.0047 -2.534 -0.904 -0.845 0.1182 0.6619 0.7402 17 H(1) Bbb -0.0044 -2.355 -0.840 -0.786 0.7232 -0.5682 0.3926 Bcc 0.0092 4.889 1.745 1.631 0.6805 0.4889 -0.5458 Baa -0.0045 -2.394 -0.854 -0.799 0.5957 0.3222 0.7358 18 H(1) Bbb -0.0043 -2.297 -0.819 -0.766 0.7650 -0.5067 -0.3975 Bcc 0.0088 4.691 1.674 1.565 0.2447 0.7997 -0.5483 Baa -0.8844 63.995 22.835 21.347 -0.2966 -0.3157 0.9013 19 O(17) Bbb -0.7920 57.311 20.450 19.117 0.4829 0.7646 0.4267 Bcc 1.6764 -121.306 -43.285 -40.463 0.8239 -0.5618 0.0743 Baa -1.5047 108.881 38.851 36.319 -0.4532 -0.5772 0.6793 20 O(17) Bbb -1.4566 105.399 37.609 35.157 0.3374 0.5942 0.7301 Bcc 2.9613 -214.280 -76.461 -71.476 0.8251 -0.5601 0.0746 Baa -0.0024 0.176 0.063 0.059 -0.2769 0.9579 0.0765 21 O(17) Bbb -0.0015 0.110 0.039 0.037 0.2405 -0.0080 0.9706 Bcc 0.0040 -0.286 -0.102 -0.096 0.9303 0.2871 -0.2282 Baa -0.0014 0.102 0.036 0.034 -0.2839 0.5231 0.8036 22 O(17) Bbb -0.0009 0.066 0.024 0.022 -0.3607 0.7182 -0.5950 Bcc 0.0023 -0.168 -0.060 -0.056 0.8884 0.4588 0.0152 Baa -0.0007 -0.375 -0.134 -0.125 -0.2726 0.5951 0.7560 23 H(1) Bbb -0.0007 -0.362 -0.129 -0.121 -0.2021 0.7328 -0.6497 Bcc 0.0014 0.738 0.263 0.246 0.9407 0.3299 0.0795 --------------------------------------------------------------------------------- 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 --- -3.8950 -0.0008 -0.0002 0.0011 5.2804 8.8007 Low frequencies --- 59.9832 76.4518 121.4922 Diagonal vibrational polarizability: 26.9245253 21.8139902 58.2308059 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 -- 59.9641 76.4397 121.4913 Red. masses -- 5.0123 4.6709 6.4950 Frc consts -- 0.0106 0.0161 0.0565 IR Inten -- 2.2787 3.1053 1.2360 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.16 0.00 0.14 0.09 0.06 0.03 0.19 -0.08 2 6 -0.06 -0.06 0.07 0.14 0.03 0.03 0.12 0.16 -0.06 3 1 -0.11 -0.07 0.20 0.21 0.01 -0.03 0.21 0.10 -0.02 4 1 -0.02 -0.02 0.05 0.13 0.05 0.05 0.17 0.27 -0.08 5 6 0.02 0.05 0.05 0.07 -0.05 0.02 0.04 0.05 -0.02 6 6 0.00 0.03 0.06 0.01 -0.15 0.03 -0.03 -0.04 0.00 7 1 0.01 0.03 0.05 -0.04 -0.21 0.17 0.01 -0.08 0.04 8 1 -0.01 0.04 0.06 -0.03 -0.26 -0.07 -0.09 -0.04 -0.04 9 6 -0.02 -0.01 0.09 0.07 -0.06 0.01 -0.07 -0.08 -0.01 10 1 0.02 0.09 0.09 0.09 -0.04 0.00 -0.12 -0.18 -0.01 11 6 -0.05 -0.09 0.23 0.13 -0.06 -0.01 -0.11 -0.01 -0.12 12 1 -0.08 0.00 0.30 0.25 -0.16 0.03 -0.13 -0.03 -0.16 13 1 -0.04 -0.17 0.21 0.02 -0.08 0.04 -0.12 0.09 -0.09 14 1 -0.07 -0.14 0.30 0.17 0.03 -0.11 -0.13 -0.02 -0.18 15 6 0.06 0.17 0.13 0.12 -0.08 0.03 0.09 -0.04 -0.05 16 1 0.06 0.14 0.23 0.25 -0.18 0.04 0.14 -0.07 -0.07 17 1 0.08 0.22 0.09 0.00 -0.14 -0.02 0.05 -0.10 -0.02 18 1 0.08 0.23 0.13 0.15 0.06 0.07 0.12 -0.01 -0.07 19 8 0.10 0.06 -0.09 -0.01 0.00 0.00 -0.11 0.11 0.02 20 8 0.11 -0.06 -0.18 -0.23 0.14 -0.03 0.38 -0.17 0.11 21 8 -0.06 -0.12 -0.04 0.00 0.01 0.01 -0.01 -0.06 0.06 22 8 -0.09 0.03 -0.25 -0.24 0.17 -0.07 -0.27 0.07 0.03 23 1 -0.07 0.10 -0.25 -0.19 0.37 -0.03 -0.26 0.20 0.21 4 5 6 A A A Frequencies -- 178.5351 195.9243 224.2713 Red. masses -- 2.9054 2.5002 1.2804 Frc consts -- 0.0546 0.0565 0.0379 IR Inten -- 6.5774 17.1387 73.9292 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.11 0.03 -0.01 0.08 -0.03 0.03 0.08 0.04 2 6 0.06 0.08 0.02 -0.03 -0.01 -0.10 -0.02 0.01 -0.02 3 1 0.15 0.04 0.02 -0.12 0.07 -0.23 -0.06 0.06 -0.14 4 1 0.07 0.16 0.04 -0.04 -0.18 -0.15 -0.06 -0.10 -0.02 5 6 -0.03 0.00 0.00 0.04 -0.02 0.03 -0.01 -0.01 0.02 6 6 -0.06 -0.07 0.01 -0.01 0.00 0.09 -0.02 -0.01 0.03 7 1 -0.12 -0.09 0.10 0.00 -0.01 0.10 -0.04 -0.02 0.05 8 1 -0.08 -0.15 -0.06 -0.02 -0.02 0.06 -0.02 -0.05 0.01 9 6 0.01 0.03 0.00 -0.04 0.01 -0.01 -0.01 0.02 0.00 10 1 0.09 0.15 -0.02 0.04 -0.03 -0.08 0.00 0.01 -0.01 11 6 0.11 -0.05 0.11 -0.10 0.05 -0.06 0.00 0.02 -0.01 12 1 0.34 -0.16 0.28 -0.15 0.07 -0.10 0.08 -0.03 0.03 13 1 -0.11 -0.20 0.19 -0.06 0.11 -0.06 -0.09 0.02 0.03 14 1 0.19 0.11 -0.03 -0.13 0.01 -0.06 0.02 0.09 -0.09 15 6 0.00 -0.04 -0.01 0.14 -0.03 0.06 0.05 -0.02 0.04 16 1 0.17 -0.16 -0.03 0.35 -0.21 0.11 0.21 -0.15 0.07 17 1 -0.17 -0.13 -0.08 -0.05 -0.11 -0.03 -0.08 -0.09 -0.02 18 1 0.02 0.12 0.06 0.19 0.21 0.13 0.10 0.16 0.09 19 8 -0.15 0.08 -0.04 0.13 -0.07 0.03 -0.01 0.00 0.01 20 8 0.05 -0.09 -0.05 0.01 0.02 0.03 0.00 -0.02 0.00 21 8 -0.12 0.11 -0.06 -0.14 0.08 -0.05 -0.02 0.03 -0.02 22 8 0.10 -0.05 0.06 0.00 -0.03 0.03 0.05 0.02 -0.08 23 1 0.17 -0.04 -0.42 0.12 0.12 -0.57 -0.18 -0.40 0.75 7 8 9 A A A Frequencies -- 230.5363 244.7088 260.1264 Red. masses -- 1.1438 1.8665 1.7803 Frc consts -- 0.0358 0.0659 0.0710 IR Inten -- 1.3063 1.1142 10.3122 Atom AN X Y Z X Y Z X Y Z 1 1 -0.40 -0.21 -0.33 0.00 0.00 -0.02 0.00 -0.08 -0.04 2 6 -0.02 0.00 -0.03 -0.04 -0.01 -0.04 0.08 0.00 0.04 3 1 0.08 -0.21 0.44 -0.10 0.03 -0.09 0.16 -0.09 0.18 4 1 0.25 0.40 -0.21 -0.06 -0.10 -0.05 0.12 0.17 0.05 5 6 0.00 -0.01 0.02 0.02 0.03 -0.02 0.04 0.01 -0.02 6 6 -0.01 -0.01 0.03 0.00 0.00 -0.03 0.01 -0.01 -0.01 7 1 0.00 -0.01 0.03 0.04 -0.03 -0.02 0.03 -0.03 0.00 8 1 0.00 -0.01 0.03 -0.03 0.01 -0.04 -0.02 0.00 -0.02 9 6 0.00 0.01 0.00 -0.02 -0.04 -0.04 -0.01 0.00 -0.03 10 1 0.01 0.00 -0.01 0.00 -0.01 -0.05 0.04 0.05 -0.05 11 6 -0.01 0.02 -0.02 0.05 -0.08 0.01 0.02 -0.06 0.04 12 1 0.07 -0.03 0.01 0.45 -0.31 0.24 -0.31 0.16 -0.11 13 1 -0.09 0.03 0.03 -0.35 -0.20 0.18 0.39 -0.09 -0.15 14 1 0.00 0.07 -0.11 0.16 0.20 -0.32 -0.03 -0.26 0.43 15 6 0.05 -0.03 0.02 -0.02 0.09 -0.01 -0.04 0.00 -0.05 16 1 -0.10 0.08 0.03 -0.18 0.20 0.01 -0.04 0.02 -0.11 17 1 0.20 0.02 0.13 0.12 0.19 0.03 -0.08 0.00 -0.09 18 1 0.06 -0.19 -0.08 -0.06 -0.05 -0.05 -0.09 -0.02 0.00 19 8 -0.01 -0.01 0.02 0.09 -0.02 0.01 0.08 -0.02 0.00 20 8 -0.02 0.00 0.01 0.05 0.09 0.07 0.02 0.03 0.00 21 8 -0.02 0.02 -0.01 -0.06 0.01 -0.03 -0.12 0.08 -0.06 22 8 0.03 0.01 -0.03 -0.06 -0.05 0.06 -0.04 -0.02 0.04 23 1 0.00 -0.05 0.03 -0.09 -0.12 0.16 -0.15 -0.24 0.36 10 11 12 A A A Frequencies -- 263.5613 276.6773 332.9167 Red. masses -- 2.1493 1.2759 2.8641 Frc consts -- 0.0880 0.0575 0.1870 IR Inten -- 1.5059 0.1703 1.3102 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.06 -0.15 0.10 0.22 0.10 -0.08 0.19 0.00 2 6 -0.12 0.00 -0.07 0.00 0.06 -0.04 0.02 0.13 0.01 3 1 -0.16 -0.02 0.05 -0.03 0.15 -0.28 0.13 0.07 0.04 4 1 -0.03 0.04 -0.16 -0.07 -0.13 -0.02 0.08 0.25 -0.02 5 6 -0.06 0.02 -0.02 0.00 -0.01 0.03 -0.02 0.05 0.05 6 6 -0.05 -0.03 -0.04 -0.03 -0.05 0.04 -0.04 0.04 0.07 7 1 -0.05 -0.06 0.00 -0.06 -0.08 0.12 0.04 0.03 0.05 8 1 -0.05 -0.06 -0.07 -0.06 -0.12 -0.02 -0.09 0.11 0.09 9 6 -0.01 -0.02 -0.02 -0.01 -0.01 0.02 -0.07 -0.03 0.10 10 1 -0.06 0.02 0.03 0.01 0.00 0.00 -0.11 -0.07 0.11 11 6 0.16 -0.06 -0.03 0.05 0.00 -0.02 0.12 0.03 -0.10 12 1 -0.05 0.00 -0.23 -0.08 0.03 -0.14 0.21 -0.22 -0.26 13 1 0.48 -0.07 -0.20 0.21 0.03 -0.10 0.15 0.13 -0.09 14 1 0.20 -0.10 0.28 0.05 -0.04 0.12 0.25 0.26 -0.16 15 6 0.03 0.09 0.05 0.02 0.00 0.05 -0.14 -0.02 -0.04 16 1 0.23 -0.10 0.17 -0.37 0.29 0.06 0.03 -0.09 -0.20 17 1 -0.12 0.04 -0.05 0.39 0.17 0.24 -0.35 -0.13 -0.14 18 1 0.11 0.37 0.11 -0.01 -0.39 -0.15 -0.22 0.06 0.11 19 8 -0.06 0.02 0.02 -0.01 0.01 0.01 0.15 -0.04 0.03 20 8 0.03 0.05 0.11 0.00 -0.02 -0.01 -0.01 -0.04 -0.08 21 8 0.03 -0.05 0.01 -0.04 0.01 -0.01 -0.06 -0.08 0.09 22 8 0.01 -0.02 -0.02 0.03 0.00 -0.04 0.01 -0.03 -0.07 23 1 0.04 0.04 -0.11 0.01 -0.05 -0.04 0.02 -0.04 -0.12 13 14 15 A A A Frequencies -- 359.0683 378.2270 405.8824 Red. masses -- 3.3198 2.4301 2.0830 Frc consts -- 0.2522 0.2048 0.2022 IR Inten -- 4.2397 1.6531 2.7354 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.30 -0.02 -0.05 0.25 -0.08 0.21 -0.02 0.10 2 6 -0.07 0.15 -0.04 0.10 0.09 -0.10 0.10 -0.03 0.04 3 1 -0.04 0.16 -0.12 0.29 0.01 -0.15 0.23 -0.08 0.00 4 1 0.02 0.12 -0.16 0.19 0.25 -0.16 0.01 0.06 0.19 5 6 -0.05 0.03 0.11 -0.01 -0.06 -0.04 -0.03 -0.06 -0.08 6 6 0.10 0.12 -0.02 -0.02 -0.07 -0.02 -0.01 0.11 -0.06 7 1 0.26 0.19 -0.27 -0.11 -0.10 0.10 0.10 0.25 -0.40 8 1 0.28 0.28 0.22 -0.04 -0.19 -0.12 0.06 0.40 0.19 9 6 0.03 0.00 -0.14 0.04 0.00 0.00 -0.07 0.01 0.04 10 1 0.04 0.03 -0.14 0.03 0.01 0.00 -0.09 0.03 0.06 11 6 0.04 -0.09 0.00 -0.07 0.01 0.04 0.05 0.03 -0.02 12 1 0.03 0.00 0.09 -0.07 0.08 0.12 0.09 -0.10 -0.11 13 1 0.05 -0.26 -0.05 -0.14 0.02 0.08 0.09 0.06 -0.04 14 1 0.05 -0.12 0.13 -0.14 -0.08 -0.02 0.13 0.16 -0.02 15 6 0.01 -0.04 0.11 -0.08 0.17 0.05 0.10 0.05 0.03 16 1 0.04 -0.06 0.12 -0.10 0.11 0.26 0.02 0.04 0.26 17 1 0.02 -0.10 0.18 -0.08 0.35 -0.17 0.25 0.16 0.05 18 1 0.07 -0.04 0.04 -0.12 0.34 0.20 0.20 0.12 -0.07 19 8 0.01 0.00 0.07 0.01 -0.13 0.01 -0.06 -0.08 -0.03 20 8 -0.08 -0.13 -0.09 -0.04 -0.08 0.03 -0.04 -0.04 0.03 21 8 0.07 0.00 -0.10 0.05 0.01 0.01 -0.08 -0.01 0.03 22 8 -0.09 -0.04 0.09 0.03 0.03 0.00 -0.02 -0.02 -0.01 23 1 -0.07 0.05 0.10 0.03 0.05 0.01 -0.02 -0.06 -0.04 16 17 18 A A A Frequencies -- 441.4859 510.1800 556.9051 Red. masses -- 2.7086 3.9503 4.0578 Frc consts -- 0.3111 0.6058 0.7415 IR Inten -- 6.4433 8.1871 3.9040 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.05 0.18 0.04 -0.08 -0.02 0.11 -0.29 -0.08 2 6 -0.02 0.08 0.14 0.02 -0.02 0.00 -0.01 -0.02 0.01 3 1 0.13 0.00 0.13 -0.03 -0.01 0.04 -0.33 0.10 0.17 4 1 -0.12 0.22 0.31 0.00 -0.03 0.01 -0.09 -0.22 0.03 5 6 -0.11 0.06 -0.03 0.03 0.03 -0.01 0.14 0.20 -0.02 6 6 -0.15 0.00 -0.09 0.00 0.03 0.02 0.03 0.03 0.00 7 1 -0.25 -0.11 0.18 -0.25 -0.05 0.35 0.06 -0.13 0.28 8 1 -0.19 -0.24 -0.28 -0.05 -0.29 -0.24 -0.18 -0.09 -0.23 9 6 -0.10 0.08 -0.10 0.09 0.15 0.02 -0.03 -0.04 0.00 10 1 -0.20 0.10 -0.03 0.15 0.28 0.02 -0.05 -0.09 0.00 11 6 -0.03 -0.02 0.01 0.08 0.25 0.07 -0.01 -0.08 -0.02 12 1 0.03 0.01 0.11 0.06 0.18 -0.04 0.00 -0.08 -0.02 13 1 -0.06 -0.21 -0.02 0.12 0.38 0.08 0.01 -0.12 -0.04 14 1 0.02 0.03 0.10 0.09 0.29 0.01 0.01 -0.06 0.03 15 6 0.08 -0.05 0.00 0.02 0.02 -0.04 0.12 0.14 -0.19 16 1 0.10 -0.07 0.03 0.01 0.03 -0.03 0.13 0.16 -0.25 17 1 0.15 -0.16 0.21 0.04 0.04 -0.04 0.12 0.11 -0.16 18 1 0.23 -0.07 -0.20 0.02 0.01 -0.03 0.11 0.12 -0.19 19 8 0.12 -0.09 0.00 -0.02 -0.01 0.03 -0.04 -0.01 0.18 20 8 0.02 0.00 0.01 -0.03 -0.04 0.00 -0.14 -0.20 0.00 21 8 0.09 -0.01 -0.01 0.03 -0.12 -0.13 -0.03 0.02 0.04 22 8 0.03 0.02 0.00 -0.16 -0.22 0.04 0.03 0.04 -0.01 23 1 0.05 0.08 -0.05 -0.13 -0.08 0.07 0.02 0.00 -0.02 19 20 21 A A A Frequencies -- 652.8950 753.5122 816.9831 Red. masses -- 3.0307 5.0367 3.5488 Frc consts -- 0.7612 1.6849 1.3956 IR Inten -- 0.3498 2.3840 7.2362 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.15 0.12 0.04 0.06 0.08 -0.12 0.02 -0.05 2 6 -0.16 0.14 0.10 -0.04 0.04 0.04 0.02 0.05 0.03 3 1 -0.09 0.11 0.09 0.04 0.01 0.04 -0.27 0.19 0.06 4 1 -0.20 0.21 0.17 -0.09 0.14 0.14 0.13 -0.18 -0.19 5 6 -0.10 0.05 -0.05 0.04 0.05 0.02 0.14 0.14 0.08 6 6 0.07 -0.08 -0.05 0.01 0.10 0.38 0.13 -0.02 -0.18 7 1 0.10 -0.04 -0.15 0.00 0.10 0.39 0.17 -0.15 0.03 8 1 0.05 0.05 0.02 0.01 0.04 0.33 0.09 -0.13 -0.29 9 6 0.21 -0.12 0.12 -0.02 0.02 -0.02 -0.04 0.03 -0.06 10 1 0.29 -0.02 0.09 0.14 -0.14 -0.18 -0.20 -0.07 0.03 11 6 0.01 0.01 0.02 -0.02 -0.08 -0.05 0.01 0.08 0.02 12 1 -0.12 0.08 -0.07 0.05 -0.15 -0.04 0.06 0.15 0.16 13 1 -0.06 0.40 0.15 0.04 -0.28 -0.13 -0.02 -0.11 -0.01 14 1 -0.18 -0.21 -0.28 0.09 0.03 0.11 0.04 0.10 0.14 15 6 0.04 0.02 -0.07 0.04 0.06 -0.08 -0.01 -0.02 0.14 16 1 0.08 -0.02 -0.03 0.05 0.12 -0.29 0.06 0.05 -0.23 17 1 0.09 -0.05 0.08 -0.05 0.02 -0.12 -0.17 -0.21 0.21 18 1 0.19 0.05 -0.25 -0.07 -0.04 0.00 -0.13 -0.22 0.18 19 8 0.01 -0.09 -0.05 -0.14 -0.20 -0.23 -0.08 -0.15 -0.14 20 8 0.01 0.00 0.02 0.02 0.04 0.05 0.01 0.02 0.03 21 8 -0.06 0.03 0.00 0.09 0.00 -0.08 -0.08 -0.02 0.11 22 8 -0.01 -0.01 0.00 0.00 0.01 0.02 0.00 -0.01 -0.03 23 1 -0.03 -0.07 0.03 0.02 0.09 0.04 -0.02 -0.08 -0.05 22 23 24 A A A Frequencies -- 859.9445 885.1147 937.9629 Red. masses -- 2.2362 2.0480 1.9093 Frc consts -- 0.9743 0.9453 0.9897 IR Inten -- 0.9288 5.4897 9.5253 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.16 -0.08 0.06 0.04 0.05 -0.18 0.16 0.07 2 6 0.07 -0.03 -0.05 -0.03 -0.02 -0.03 -0.06 0.03 0.05 3 1 0.02 -0.03 0.02 0.19 -0.12 -0.07 -0.03 0.04 -0.02 4 1 0.02 -0.05 0.00 -0.08 0.16 0.11 0.02 0.03 -0.04 5 6 0.00 0.10 -0.03 -0.07 -0.04 -0.05 0.02 -0.08 0.00 6 6 -0.02 0.16 -0.04 0.15 0.11 0.04 0.15 0.00 -0.05 7 1 -0.20 0.05 0.30 -0.06 -0.02 0.43 0.05 -0.09 0.18 8 1 -0.27 -0.03 -0.34 0.10 -0.26 -0.26 0.15 -0.22 -0.20 9 6 0.06 -0.03 0.10 0.07 0.05 -0.04 -0.10 -0.01 0.05 10 1 0.12 0.15 0.11 0.02 -0.25 -0.08 -0.06 0.02 0.02 11 6 -0.02 -0.13 -0.02 0.00 -0.01 -0.06 -0.09 -0.01 0.07 12 1 -0.11 -0.29 -0.30 0.08 0.14 0.20 0.01 -0.45 -0.31 13 1 0.04 0.24 0.04 -0.06 -0.33 -0.11 0.21 0.11 -0.05 14 1 -0.06 -0.11 -0.26 0.00 -0.07 0.13 0.20 0.44 0.12 15 6 -0.07 -0.05 0.13 -0.05 -0.02 -0.02 0.01 -0.03 -0.05 16 1 -0.01 -0.10 0.14 -0.03 -0.13 0.28 -0.05 -0.05 0.16 17 1 -0.05 -0.14 0.26 0.10 0.03 0.07 0.10 0.13 -0.13 18 1 0.02 -0.04 0.02 0.15 0.16 -0.17 0.04 0.09 -0.02 19 8 -0.02 -0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 -0.01 20 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 21 8 0.01 0.02 -0.07 -0.07 -0.01 0.12 0.00 -0.02 -0.07 22 8 0.01 0.02 0.02 -0.01 -0.03 -0.03 0.03 0.06 0.04 23 1 0.00 0.01 0.03 -0.03 -0.07 -0.04 0.02 0.01 0.02 25 26 27 A A A Frequencies -- 956.8280 981.2512 1022.7688 Red. masses -- 1.4288 2.0578 6.4215 Frc consts -- 0.7707 1.1674 3.9577 IR Inten -- 0.3078 1.9059 4.3690 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.29 -0.13 -0.37 0.32 0.13 0.07 -0.11 -0.06 2 6 -0.02 0.12 0.00 -0.03 -0.01 0.11 0.03 0.01 -0.02 3 1 -0.34 0.19 0.30 -0.03 0.06 -0.11 -0.07 0.04 0.05 4 1 -0.20 -0.05 0.16 0.20 -0.06 -0.20 -0.02 -0.06 0.01 5 6 0.07 -0.03 -0.06 0.06 -0.11 0.05 -0.02 0.03 -0.01 6 6 -0.02 0.01 0.01 -0.04 0.08 -0.05 0.04 -0.08 0.01 7 1 -0.06 0.04 -0.02 -0.35 0.17 0.02 0.17 -0.09 -0.05 8 1 -0.05 0.03 0.00 0.01 -0.06 -0.12 0.06 0.01 0.09 9 6 0.01 0.01 -0.01 0.06 0.11 0.01 -0.07 -0.03 0.03 10 1 0.01 -0.02 -0.01 0.00 0.25 0.09 -0.04 0.02 0.03 11 6 0.01 -0.01 -0.02 0.00 -0.11 -0.05 -0.10 -0.03 0.06 12 1 0.01 0.05 0.05 -0.07 -0.08 -0.09 -0.03 -0.42 -0.27 13 1 -0.02 -0.05 -0.01 -0.05 0.01 -0.01 0.15 0.04 -0.05 14 1 -0.02 -0.05 0.01 -0.10 -0.22 -0.20 0.13 0.31 0.08 15 6 0.01 -0.11 0.02 0.08 0.01 -0.04 -0.05 0.00 -0.01 16 1 -0.22 -0.04 0.35 -0.01 0.12 -0.18 0.02 -0.09 0.11 17 1 0.11 0.28 -0.33 -0.01 0.12 -0.26 0.03 -0.06 0.15 18 1 -0.14 0.08 0.33 -0.13 -0.08 0.18 0.11 0.09 -0.17 19 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 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 0.00 0.01 0.00 0.03 0.07 0.20 0.37 0.14 22 8 0.00 -0.01 -0.01 -0.02 -0.05 -0.03 -0.11 -0.30 -0.19 23 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.23 -0.03 28 29 30 A A A Frequencies -- 1034.6525 1073.0368 1094.9200 Red. masses -- 1.3134 1.6988 1.5506 Frc consts -- 0.8284 1.1524 1.0953 IR Inten -- 1.3204 6.6971 2.8389 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 0.07 -0.05 0.11 -0.20 -0.13 0.08 -0.17 -0.11 2 6 0.08 0.01 0.09 0.06 0.03 -0.03 0.04 0.05 -0.01 3 1 -0.29 0.22 0.00 -0.16 0.09 0.12 -0.17 0.10 0.13 4 1 0.30 -0.33 -0.32 0.01 -0.15 -0.03 -0.04 -0.10 0.02 5 6 0.00 0.00 0.00 -0.05 0.02 0.03 -0.04 -0.04 -0.03 6 6 -0.03 0.01 0.02 0.03 -0.07 0.04 -0.01 -0.04 -0.02 7 1 -0.08 0.05 -0.01 0.12 -0.05 -0.05 -0.36 0.19 -0.18 8 1 -0.18 0.12 0.00 0.42 -0.17 0.21 0.14 -0.03 0.08 9 6 0.01 -0.03 0.02 -0.02 0.15 -0.06 0.11 0.06 0.05 10 1 0.05 -0.13 -0.04 -0.04 0.46 0.05 0.20 -0.14 -0.06 11 6 0.01 0.03 -0.02 0.01 -0.08 0.01 -0.10 -0.01 -0.04 12 1 0.04 0.09 0.10 -0.13 -0.11 -0.19 0.12 -0.25 -0.04 13 1 -0.03 -0.11 -0.03 0.00 0.21 0.07 0.10 -0.32 -0.21 14 1 0.00 -0.01 0.08 -0.07 -0.12 -0.26 0.14 0.27 0.24 15 6 -0.07 -0.01 -0.05 -0.04 0.01 -0.04 0.01 0.06 0.04 16 1 0.00 -0.17 0.29 0.02 -0.07 0.10 0.10 0.07 -0.23 17 1 0.14 0.01 0.14 0.06 -0.02 0.10 -0.13 -0.16 0.15 18 1 0.22 0.21 -0.30 0.14 0.12 -0.22 -0.02 -0.13 -0.05 19 8 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.02 0.01 0.01 20 8 0.01 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.01 21 8 0.01 0.00 -0.03 -0.03 -0.05 0.05 -0.02 -0.02 0.00 22 8 0.00 0.00 0.01 0.01 0.02 0.01 0.00 0.01 0.01 23 1 0.00 0.01 0.01 -0.01 -0.05 -0.02 -0.01 -0.02 0.01 31 32 33 A A A Frequencies -- 1184.8221 1203.9468 1226.7886 Red. masses -- 2.1480 2.3881 2.3606 Frc consts -- 1.7766 2.0395 2.0932 IR Inten -- 53.9474 9.9813 19.8591 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.20 0.17 0.02 0.03 0.03 -0.05 0.11 0.07 2 6 -0.07 -0.07 -0.01 -0.05 0.04 -0.01 -0.07 0.04 0.01 3 1 0.27 -0.18 -0.17 -0.02 0.00 0.06 -0.05 0.02 0.06 4 1 0.01 0.22 0.02 -0.13 0.11 0.12 -0.14 0.16 0.14 5 6 0.11 0.16 0.04 0.11 -0.08 -0.06 0.20 -0.12 -0.11 6 6 -0.05 -0.09 -0.02 0.07 -0.06 -0.01 -0.01 -0.01 0.05 7 1 0.11 -0.04 -0.22 0.13 -0.08 -0.01 -0.08 0.10 -0.10 8 1 -0.16 0.21 0.12 -0.02 0.02 -0.01 -0.41 0.20 -0.06 9 6 0.10 0.10 0.02 -0.11 0.07 0.20 0.00 0.03 -0.15 10 1 0.20 0.24 0.00 -0.16 0.39 0.32 0.14 -0.04 -0.26 11 6 -0.08 -0.02 -0.04 0.03 0.00 -0.13 0.01 -0.02 0.08 12 1 0.06 -0.18 -0.04 0.06 0.21 0.16 -0.11 -0.07 -0.13 13 1 0.07 -0.23 -0.16 -0.25 -0.36 -0.07 0.11 0.25 0.08 14 1 0.08 0.17 0.13 -0.11 -0.29 0.07 0.02 0.08 -0.17 15 6 -0.04 -0.08 -0.03 -0.05 0.04 0.02 -0.08 0.06 0.05 16 1 -0.12 -0.12 0.32 0.13 -0.08 -0.02 0.19 -0.14 -0.01 17 1 0.17 0.13 -0.04 -0.03 -0.14 0.25 -0.05 -0.19 0.35 18 1 0.05 0.21 0.03 0.06 -0.04 -0.17 0.10 -0.08 -0.26 19 8 -0.03 -0.03 0.03 0.00 0.02 0.00 0.01 0.03 0.00 20 8 0.02 0.02 -0.03 -0.01 -0.01 0.01 -0.02 -0.02 0.02 21 8 -0.01 -0.03 0.02 0.03 0.01 -0.08 -0.01 -0.02 0.06 22 8 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 23 1 0.00 -0.01 0.01 0.02 0.09 0.06 -0.01 -0.04 -0.03 34 35 36 A A A Frequencies -- 1268.7020 1297.8042 1324.1627 Red. masses -- 3.0345 3.4099 1.6079 Frc consts -- 2.8778 3.3839 1.6611 IR Inten -- 4.3751 12.5268 8.8312 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 0.07 0.00 -0.22 0.04 -0.04 0.11 -0.10 -0.06 2 6 0.02 -0.03 0.07 0.03 0.00 0.06 0.01 0.04 -0.04 3 1 -0.04 0.08 -0.17 -0.14 0.13 -0.08 0.02 -0.04 0.17 4 1 0.19 -0.10 -0.16 0.09 -0.10 -0.07 -0.12 -0.12 0.07 5 6 -0.09 0.07 -0.18 -0.10 -0.02 -0.20 -0.04 -0.11 0.15 6 6 0.03 -0.03 0.05 0.04 -0.01 0.05 -0.02 0.05 -0.03 7 1 0.50 -0.23 0.06 0.48 -0.22 0.09 0.39 -0.22 0.13 8 1 -0.23 0.11 -0.02 -0.29 0.12 -0.06 -0.44 0.20 -0.17 9 6 0.01 0.05 -0.01 -0.02 0.04 -0.01 0.05 -0.05 -0.03 10 1 0.23 0.26 -0.08 0.26 0.25 -0.12 0.14 0.47 0.07 11 6 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.05 0.02 -0.02 12 1 0.00 -0.05 -0.03 0.01 -0.02 -0.01 0.09 -0.03 0.08 13 1 0.01 -0.09 -0.05 0.02 -0.06 -0.04 0.07 -0.06 -0.09 14 1 0.01 0.03 0.01 -0.01 0.00 -0.01 0.04 0.11 0.11 15 6 0.05 -0.04 0.05 0.06 0.02 0.07 0.00 0.02 -0.02 16 1 -0.13 0.08 0.05 -0.02 0.13 -0.12 0.06 0.02 -0.13 17 1 -0.12 -0.05 -0.10 -0.20 -0.10 -0.06 0.03 0.08 -0.08 18 1 -0.16 -0.13 0.27 -0.12 -0.21 0.15 0.09 0.04 -0.14 19 8 0.10 0.12 -0.13 -0.09 -0.12 0.19 0.00 0.00 -0.03 20 8 -0.09 -0.12 0.14 0.09 0.11 -0.16 0.00 0.00 0.01 21 8 0.00 -0.02 0.02 0.00 -0.02 0.02 -0.01 -0.01 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 0.01 0.01 0.01 0.02 0.01 -0.01 -0.03 -0.01 37 38 39 A A A Frequencies -- 1378.2741 1382.0079 1398.1351 Red. masses -- 1.3607 1.3817 1.3025 Frc consts -- 1.5229 1.5548 1.5001 IR Inten -- 21.9014 1.0192 46.8042 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.06 -0.02 -0.02 0.03 0.03 0.00 0.00 0.01 2 6 0.00 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.01 0.01 3 1 0.06 -0.04 0.02 -0.04 0.03 -0.06 0.02 0.00 0.00 4 1 -0.01 -0.04 -0.01 0.04 0.08 -0.01 0.01 -0.02 -0.02 5 6 -0.05 0.02 0.06 0.03 0.02 -0.04 0.04 -0.03 -0.02 6 6 0.08 -0.04 -0.02 -0.01 0.03 0.01 -0.10 0.05 -0.02 7 1 -0.21 0.12 -0.10 -0.27 0.15 0.00 0.32 -0.18 0.08 8 1 -0.26 0.11 -0.13 0.32 -0.20 0.06 0.27 -0.15 0.07 9 6 -0.09 0.05 0.03 -0.04 -0.15 -0.03 0.05 0.00 -0.01 10 1 0.47 -0.08 -0.38 0.38 0.63 -0.07 -0.08 -0.10 0.05 11 6 0.04 -0.02 0.00 -0.01 0.01 -0.04 -0.01 0.01 0.01 12 1 -0.10 0.09 -0.04 0.06 0.15 0.19 0.02 -0.05 -0.01 13 1 -0.11 0.03 0.08 -0.03 0.11 0.00 0.07 -0.03 -0.04 14 1 0.01 -0.04 -0.03 0.10 0.12 0.21 -0.01 0.02 -0.04 15 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 -0.01 16 1 -0.03 0.04 -0.09 0.03 -0.05 0.05 0.06 -0.07 0.09 17 1 0.03 0.08 -0.08 0.02 -0.02 0.06 0.00 -0.05 0.07 18 1 0.05 0.07 -0.01 -0.05 -0.03 0.04 -0.05 -0.08 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 0.01 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 -0.02 -0.02 0.01 0.00 0.00 0.04 -0.06 -0.01 -0.01 22 8 0.02 -0.02 -0.01 0.01 0.00 -0.01 0.03 -0.03 -0.01 23 1 0.14 0.50 0.26 0.02 0.07 0.04 0.19 0.70 0.38 40 41 42 A A A Frequencies -- 1410.3107 1416.3242 1433.8948 Red. masses -- 1.2912 1.2651 1.3176 Frc consts -- 1.5131 1.4952 1.5961 IR Inten -- 19.3617 31.3759 10.2847 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.47 -0.11 0.01 0.07 0.03 -0.02 0.02 0.01 2 6 -0.09 0.08 0.07 0.00 0.00 -0.02 0.01 -0.02 0.00 3 1 0.49 -0.12 -0.26 -0.03 -0.01 0.09 -0.08 0.05 -0.04 4 1 0.17 -0.27 -0.36 -0.04 0.00 0.04 0.02 0.09 0.02 5 6 0.03 -0.01 -0.03 0.02 -0.02 0.03 -0.01 0.02 -0.03 6 6 -0.03 0.01 -0.01 -0.06 0.04 -0.04 0.03 -0.01 0.05 7 1 0.06 -0.03 0.01 0.15 -0.10 0.03 -0.11 0.18 -0.19 8 1 0.10 -0.05 0.03 0.19 -0.11 0.00 -0.09 -0.12 -0.11 9 6 -0.01 0.00 0.01 -0.04 -0.01 0.03 0.02 -0.05 -0.05 10 1 0.10 -0.03 -0.07 0.45 -0.06 -0.30 -0.21 0.21 0.17 11 6 0.00 0.00 0.00 0.03 0.08 0.04 0.01 0.10 0.04 12 1 0.01 -0.02 -0.01 0.01 -0.25 -0.33 0.10 -0.31 -0.27 13 1 -0.01 -0.01 0.00 -0.12 -0.35 0.01 -0.03 -0.32 -0.04 14 1 -0.02 -0.03 0.01 -0.21 -0.29 -0.07 -0.22 -0.27 -0.04 15 6 -0.03 -0.01 0.04 0.01 0.02 -0.04 -0.02 -0.05 0.06 16 1 0.07 -0.02 -0.18 0.00 -0.04 0.17 -0.02 0.09 -0.34 17 1 0.06 0.14 -0.06 0.00 -0.12 0.12 0.07 0.20 -0.14 18 1 0.09 0.04 -0.10 -0.11 -0.05 0.08 0.20 0.20 -0.11 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 0.01 0.00 0.00 0.02 0.00 0.02 -0.02 0.00 0.00 22 8 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 23 1 -0.03 -0.12 -0.06 -0.06 -0.22 -0.12 0.05 0.17 0.09 43 44 45 A A A Frequencies -- 1438.9841 1468.1767 1485.1765 Red. masses -- 1.2848 1.0850 1.0613 Frc consts -- 1.5674 1.3780 1.3792 IR Inten -- 5.9699 4.0637 3.9969 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.19 -0.06 -0.10 -0.08 -0.08 -0.07 -0.20 -0.13 2 6 -0.03 0.03 0.02 0.01 -0.01 0.01 0.02 -0.02 0.02 3 1 0.21 -0.06 -0.08 -0.05 0.08 -0.16 -0.09 0.15 -0.31 4 1 0.04 -0.14 -0.12 -0.03 0.11 0.10 0.00 0.22 0.11 5 6 -0.02 0.00 0.02 0.00 0.00 -0.01 -0.02 0.01 0.03 6 6 0.06 -0.03 0.03 0.02 -0.02 -0.06 0.01 -0.01 0.01 7 1 -0.25 0.13 -0.01 -0.27 -0.22 0.55 0.04 0.04 -0.11 8 1 -0.21 0.14 -0.02 0.11 0.49 0.40 -0.09 -0.05 -0.09 9 6 0.01 -0.03 -0.05 0.00 -0.01 -0.02 -0.01 0.02 0.00 10 1 -0.23 0.19 0.18 0.00 0.05 0.00 0.00 -0.06 -0.04 11 6 0.00 0.04 0.02 0.01 0.02 0.02 -0.02 0.01 -0.02 12 1 0.00 -0.08 -0.12 -0.05 -0.02 -0.09 0.29 -0.19 0.13 13 1 -0.01 -0.16 -0.02 -0.01 -0.13 -0.02 0.12 0.22 -0.02 14 1 -0.07 -0.05 -0.07 -0.03 -0.01 -0.08 -0.13 -0.23 0.14 15 6 0.05 0.05 -0.08 -0.01 0.00 0.02 -0.02 0.03 -0.02 16 1 -0.09 -0.03 0.45 0.09 -0.05 -0.08 0.35 -0.28 0.07 17 1 -0.16 -0.32 0.16 0.06 0.12 -0.06 0.20 0.20 -0.02 18 1 -0.24 -0.19 0.16 0.02 -0.04 -0.04 -0.19 -0.29 0.05 19 8 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.03 0.12 0.06 0.01 0.04 0.02 0.00 -0.01 0.00 46 47 48 A A A Frequencies -- 1490.0325 1495.9105 1502.8332 Red. masses -- 1.0511 1.0477 1.0662 Frc consts -- 1.3750 1.3813 1.4188 IR Inten -- 4.8240 4.7334 3.4451 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.16 0.17 0.39 -0.10 0.15 0.07 0.29 0.18 2 6 -0.02 0.00 -0.02 -0.03 -0.03 0.01 -0.01 0.01 -0.03 3 1 -0.01 -0.09 0.25 -0.28 0.15 -0.10 0.09 -0.19 0.40 4 1 0.09 -0.07 -0.16 0.29 0.41 -0.21 0.01 -0.29 -0.13 5 6 0.01 0.00 -0.01 0.00 -0.01 0.02 -0.03 0.03 -0.03 6 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 7 1 -0.09 -0.04 0.13 0.05 -0.01 -0.03 -0.05 0.02 0.02 8 1 0.04 0.12 0.11 -0.03 -0.02 -0.04 -0.01 0.03 0.03 9 6 -0.02 0.01 -0.01 0.01 0.00 0.01 0.01 0.00 -0.01 10 1 0.03 -0.03 -0.06 0.01 0.00 0.01 -0.06 0.03 0.05 11 6 -0.03 0.02 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 12 1 0.40 -0.24 0.22 -0.17 0.09 -0.11 -0.10 -0.01 -0.14 13 1 0.24 0.28 -0.07 -0.12 -0.12 0.04 -0.19 -0.04 0.09 14 1 -0.19 -0.31 0.11 0.08 0.12 -0.02 0.06 0.04 0.12 15 6 0.02 0.00 0.02 0.01 0.02 0.02 -0.02 0.02 0.02 16 1 -0.16 0.10 0.10 0.00 -0.03 0.17 0.36 -0.27 0.02 17 1 -0.25 -0.09 -0.15 -0.24 0.03 -0.27 0.15 0.28 -0.14 18 1 0.13 -0.04 -0.17 0.09 -0.25 -0.26 -0.13 -0.34 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1511.9446 1523.4522 3014.8185 Red. masses -- 1.0552 1.0614 1.0841 Frc consts -- 1.4212 1.4514 5.8053 IR Inten -- 4.7575 16.9730 39.6458 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.06 -0.10 0.36 0.01 0.18 0.00 0.00 0.00 2 6 0.01 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 3 1 0.05 0.02 -0.10 -0.18 0.05 0.09 0.00 0.00 0.00 4 1 -0.09 -0.02 0.11 0.24 0.18 -0.25 0.00 0.00 0.00 5 6 0.02 -0.01 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 7 1 0.03 -0.03 0.03 0.01 -0.05 0.09 -0.03 -0.06 -0.03 8 1 0.00 0.03 0.03 -0.06 0.10 0.04 0.04 0.05 -0.06 9 6 0.03 0.01 -0.02 0.01 0.01 -0.01 -0.04 0.02 -0.07 10 1 -0.05 -0.04 0.01 -0.05 -0.01 0.02 0.52 -0.24 0.81 11 6 0.02 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 -0.18 -0.24 0.04 -0.08 -0.04 0.02 0.01 -0.02 13 1 -0.50 0.24 0.29 -0.11 0.11 0.08 -0.02 0.01 -0.04 14 1 0.09 -0.08 0.59 0.01 -0.04 0.18 -0.04 0.02 0.01 15 6 0.01 0.00 0.01 -0.01 -0.01 -0.04 0.00 0.00 0.00 16 1 -0.13 0.09 0.06 0.03 0.03 -0.21 0.00 0.00 0.00 17 1 -0.15 -0.09 -0.06 0.32 -0.07 0.38 0.00 0.00 0.00 18 1 0.09 0.02 -0.09 -0.16 0.29 0.36 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.02 0.01 0.01 0.02 0.01 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 3060.3526 3068.4220 3069.5858 Red. masses -- 1.0352 1.0377 1.0368 Frc consts -- 5.7126 5.7564 5.7560 IR Inten -- 9.4649 20.3799 12.2390 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.24 0.42 0.03 0.04 -0.07 -0.01 -0.01 0.02 2 6 0.03 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.26 0.49 0.16 -0.04 -0.08 -0.03 0.01 0.02 0.01 4 1 -0.45 0.13 -0.38 0.07 -0.02 0.06 -0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 -0.02 -0.05 -0.03 0.02 0.05 0.02 -0.04 -0.09 -0.04 8 1 0.03 0.03 -0.04 -0.03 -0.03 0.04 0.07 0.08 -0.11 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.02 0.01 0.01 0.04 0.02 12 1 -0.01 -0.01 0.01 -0.14 -0.13 0.12 -0.33 -0.29 0.28 13 1 0.00 0.00 -0.01 -0.10 0.05 -0.19 -0.21 0.11 -0.42 14 1 0.01 0.00 0.00 0.21 -0.13 -0.04 0.48 -0.29 -0.09 15 6 0.00 0.01 -0.01 0.00 0.03 -0.04 0.00 -0.01 0.02 16 1 -0.06 -0.07 -0.03 -0.28 -0.37 -0.13 0.12 0.16 0.06 17 1 -0.04 0.05 0.03 -0.22 0.25 0.20 0.09 -0.10 -0.08 18 1 0.09 -0.04 0.07 0.49 -0.21 0.36 -0.21 0.09 -0.15 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 -- 3077.7830 3122.0402 3138.9910 Red. masses -- 1.0618 1.1004 1.1028 Frc consts -- 5.9262 6.3191 6.4021 IR Inten -- 8.0796 4.0897 4.8441 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.02 0.04 -0.02 -0.03 0.05 -0.03 -0.03 0.04 2 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.06 -0.03 -0.05 3 1 0.02 0.04 0.02 -0.05 -0.09 -0.03 0.28 0.54 0.17 4 1 -0.06 0.02 -0.05 -0.05 0.02 -0.05 0.48 -0.15 0.40 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 -0.07 -0.04 -0.08 0.00 0.00 -0.01 0.00 7 1 0.20 0.46 0.24 0.28 0.66 0.36 0.04 0.08 0.04 8 1 -0.37 -0.42 0.55 0.26 0.29 -0.41 0.02 0.02 -0.03 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 -0.03 0.09 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.04 0.04 -0.01 -0.01 0.01 0.00 0.00 0.00 13 1 -0.04 0.02 -0.08 0.01 0.00 0.01 0.00 0.00 -0.01 14 1 0.07 -0.05 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.01 0.02 16 1 0.04 0.05 0.02 -0.01 -0.01 0.00 -0.17 -0.24 -0.08 17 1 0.03 -0.04 -0.03 0.01 -0.01 -0.01 -0.03 0.04 0.04 18 1 -0.07 0.03 -0.05 -0.01 0.01 -0.01 -0.20 0.09 -0.14 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 -- 3145.7254 3148.5011 3149.8923 Red. masses -- 1.1018 1.1033 1.1029 Frc consts -- 6.4237 6.4442 6.4474 IR Inten -- 24.4380 17.3948 10.2928 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.01 -0.03 -0.04 0.07 -0.32 -0.38 0.68 2 6 -0.03 -0.01 -0.02 0.00 0.01 -0.01 0.02 0.06 -0.06 3 1 0.13 0.24 0.08 -0.01 -0.03 -0.01 -0.18 -0.33 -0.13 4 1 0.21 -0.07 0.17 0.03 -0.01 0.02 0.26 -0.06 0.20 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 0.02 0.05 0.03 0.00 0.01 0.00 -0.02 -0.05 -0.03 8 1 0.01 0.02 -0.02 0.01 0.01 -0.01 -0.02 -0.03 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.09 0.01 0.02 0.01 0.00 0.00 12 1 -0.02 -0.01 0.01 0.39 0.36 -0.34 -0.02 -0.02 0.02 13 1 0.01 -0.01 0.03 0.07 -0.04 0.18 -0.02 0.01 -0.04 14 1 0.01 0.00 0.00 0.62 -0.39 -0.12 -0.06 0.04 0.01 15 6 -0.08 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.38 0.52 0.17 -0.01 -0.01 0.00 0.01 0.01 0.00 17 1 0.08 -0.11 -0.09 0.01 -0.01 -0.01 -0.01 0.01 0.01 18 1 0.45 -0.20 0.33 0.00 0.00 0.00 0.01 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3154.1720 3169.2092 3835.0046 Red. masses -- 1.1020 1.1005 1.0685 Frc consts -- 6.4594 6.5124 9.2587 IR Inten -- 14.2475 9.0951 42.8371 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.01 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 4 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 8 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 -0.01 0.05 0.01 0.00 0.01 0.00 0.00 0.00 11 6 -0.02 0.05 -0.08 0.00 0.01 -0.01 0.00 0.00 0.00 12 1 -0.34 -0.29 0.26 -0.03 -0.02 0.02 0.00 0.00 0.00 13 1 0.36 -0.17 0.71 0.05 -0.02 0.10 0.00 0.00 0.00 14 1 0.18 -0.11 -0.05 0.03 -0.02 -0.01 0.00 0.00 0.00 15 6 0.00 0.01 0.01 0.03 -0.08 -0.04 0.00 0.00 0.00 16 1 -0.05 -0.06 -0.02 0.24 0.29 0.09 0.00 0.00 0.00 17 1 0.06 -0.06 -0.05 -0.49 0.56 0.47 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.16 0.06 -0.13 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 0.06 -0.02 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.95 0.27 -0.13 ------------------- - 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 -- 937.792781867.134392288.77085 X 0.99802 -0.06294 -0.00098 Y 0.06294 0.99802 -0.00092 Z 0.00103 0.00086 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09236 0.04639 0.03784 Rotational constants (GHZ): 1.92446 0.96658 0.78852 Zero-point vibrational energy 509507.2 (Joules/Mol) 121.77514 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.27 109.98 174.80 256.87 281.89 (Kelvin) 322.68 331.69 352.08 374.26 379.21 398.08 478.99 516.62 544.18 583.97 635.20 734.03 801.26 939.37 1084.13 1175.46 1237.27 1273.48 1349.52 1376.66 1411.80 1471.53 1488.63 1543.86 1575.34 1704.69 1732.21 1765.07 1825.38 1867.25 1905.17 1983.03 1988.40 2011.60 2029.12 2037.77 2063.05 2070.37 2112.38 2136.84 2143.82 2152.28 2162.24 2175.35 2191.91 4337.65 4403.16 4414.77 4416.44 4428.24 4491.91 4516.30 4525.99 4529.99 4531.99 4538.14 4559.78 5517.71 Zero-point correction= 0.194061 (Hartree/Particle) Thermal correction to Energy= 0.206145 Thermal correction to Enthalpy= 0.207089 Thermal correction to Gibbs Free Energy= 0.156241 Sum of electronic and zero-point Energies= -536.991317 Sum of electronic and thermal Energies= -536.979233 Sum of electronic and thermal Enthalpies= -536.978289 Sum of electronic and thermal Free Energies= -537.029137 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.358 44.210 107.018 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.773 Vibrational 127.580 38.248 34.960 Vibration 1 0.597 1.973 4.458 Vibration 2 0.599 1.965 3.980 Vibration 3 0.609 1.931 3.077 Vibration 4 0.629 1.869 2.344 Vibration 5 0.636 1.846 2.171 Vibration 6 0.649 1.804 1.924 Vibration 7 0.652 1.794 1.875 Vibration 8 0.660 1.772 1.768 Vibration 9 0.668 1.746 1.661 Vibration 10 0.670 1.740 1.638 Vibration 11 0.678 1.717 1.554 Vibration 12 0.715 1.610 1.246 Vibration 13 0.734 1.557 1.126 Vibration 14 0.749 1.517 1.046 Vibration 15 0.771 1.457 0.941 Vibration 16 0.801 1.380 0.822 Vibration 17 0.865 1.227 0.633 Vibration 18 0.912 1.125 0.530 Q Log10(Q) Ln(Q) Total Bot 0.136220D-71 -71.865758 -165.477023 Total V=0 0.248849D+18 17.395935 40.055621 Vib (Bot) 0.132841D-85 -85.876667 -197.738333 Vib (Bot) 1 0.344379D+01 0.537037 1.236572 Vib (Bot) 2 0.269565D+01 0.430664 0.991640 Vib (Bot) 3 0.168149D+01 0.225695 0.519681 Vib (Bot) 4 0.112556D+01 0.051369 0.118280 Vib (Bot) 5 0.101929D+01 0.008297 0.019104 Vib (Bot) 6 0.880392D+00 -0.055324 -0.127388 Vib (Bot) 7 0.854148D+00 -0.068467 -0.157651 Vib (Bot) 8 0.799549D+00 -0.097155 -0.223708 Vib (Bot) 9 0.746636D+00 -0.126891 -0.292178 Vib (Bot) 10 0.735653D+00 -0.133327 -0.306997 Vib (Bot) 11 0.696108D+00 -0.157323 -0.362251 Vib (Bot) 12 0.560231D+00 -0.251633 -0.579407 Vib (Bot) 13 0.510778D+00 -0.291768 -0.671820 Vib (Bot) 14 0.478626D+00 -0.320003 -0.736835 Vib (Bot) 15 0.437234D+00 -0.359286 -0.827287 Vib (Bot) 16 0.391103D+00 -0.407709 -0.938784 Vib (Bot) 17 0.319225D+00 -0.495903 -1.141858 Vib (Bot) 18 0.279923D+00 -0.552961 -1.273241 Vib (V=0) 0.242676D+04 3.385026 7.794311 Vib (V=0) 1 0.397990D+01 0.599872 1.381256 Vib (V=0) 2 0.324163D+01 0.510763 1.176076 Vib (V=0) 3 0.225426D+01 0.353003 0.812820 Vib (V=0) 4 0.173162D+01 0.238452 0.549057 Vib (V=0) 5 0.163532D+01 0.213602 0.491837 Vib (V=0) 6 0.151247D+01 0.179686 0.413742 Vib (V=0) 7 0.148973D+01 0.173108 0.398596 Vib (V=0) 8 0.144302D+01 0.159271 0.366735 Vib (V=0) 9 0.139859D+01 0.145691 0.335465 Vib (V=0) 10 0.138949D+01 0.142854 0.328934 Vib (V=0) 11 0.135707D+01 0.132602 0.305327 Vib (V=0) 12 0.125091D+01 0.097224 0.223867 Vib (V=0) 13 0.121477D+01 0.084494 0.194554 Vib (V=0) 14 0.119216D+01 0.076334 0.175765 Vib (V=0) 15 0.116421D+01 0.066031 0.152042 Vib (V=0) 16 0.113479D+01 0.054917 0.126450 Vib (V=0) 17 0.109322D+01 0.038706 0.089123 Vib (V=0) 18 0.107302D+01 0.030610 0.070481 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.716620D+06 5.855289 13.482301 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000078 0.000002554 -0.000005856 2 6 -0.000004872 -0.000001731 -0.000001983 3 1 -0.000001813 -0.000005489 -0.000002819 4 1 0.000002213 0.000000992 0.000000873 5 6 0.000015315 0.000028213 0.000007095 6 6 -0.000002753 -0.000002781 0.000000662 7 1 -0.000000406 -0.000003582 -0.000001934 8 1 0.000001760 0.000001787 -0.000006353 9 6 0.000011988 0.000004493 -0.000001947 10 1 -0.000001458 0.000001011 -0.000001701 11 6 -0.000003474 0.000000087 -0.000004324 12 1 0.000002863 0.000002402 -0.000001750 13 1 0.000004267 -0.000002149 0.000003294 14 1 -0.000002955 0.000002565 0.000001770 15 6 0.000001861 -0.000005097 -0.000002237 16 1 -0.000000947 -0.000002395 -0.000000800 17 1 -0.000001482 0.000006531 0.000000319 18 1 0.000005603 0.000000084 0.000002183 19 8 -0.000006168 -0.000003971 -0.000005922 20 8 -0.000004523 -0.000007493 0.000000144 21 8 0.000000029 -0.000001588 0.000017584 22 8 0.000000233 -0.000012163 0.000002036 23 1 -0.000015204 -0.000002281 0.000001666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028213 RMS 0.000006073 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023577 RMS 0.000005052 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 --- 0.00213 0.00247 0.00315 0.00426 0.00566 Eigenvalues --- 0.00788 0.00924 0.01107 0.03391 0.03717 Eigenvalues --- 0.03838 0.04060 0.04347 0.04425 0.04471 Eigenvalues --- 0.04529 0.04557 0.04676 0.05427 0.07002 Eigenvalues --- 0.07195 0.07436 0.08203 0.11010 0.12323 Eigenvalues --- 0.12463 0.12744 0.13210 0.13627 0.14439 Eigenvalues --- 0.14821 0.15074 0.15512 0.17882 0.18301 Eigenvalues --- 0.18584 0.19655 0.21231 0.22048 0.25145 Eigenvalues --- 0.26782 0.28582 0.29312 0.30419 0.31807 Eigenvalues --- 0.32209 0.33711 0.34083 0.34177 0.34302 Eigenvalues --- 0.34394 0.34432 0.34547 0.34669 0.34743 Eigenvalues --- 0.34906 0.35113 0.35258 0.36559 0.43113 Eigenvalues --- 0.44104 0.52731 0.53536 Angle between quadratic step and forces= 72.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014467 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05680 0.00000 0.00000 0.00001 0.00001 2.05681 R2 2.05868 0.00001 0.00000 0.00001 0.00001 2.05869 R3 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R4 2.87483 0.00000 0.00000 0.00002 0.00002 2.87484 R5 2.88870 0.00000 0.00000 0.00002 0.00002 2.88873 R6 2.86795 0.00000 0.00000 0.00002 0.00002 2.86797 R7 2.80532 -0.00002 0.00000 -0.00011 -0.00011 2.80520 R8 2.06012 0.00000 0.00000 0.00001 0.00001 2.06013 R9 2.06242 0.00001 0.00000 0.00002 0.00002 2.06244 R10 2.88684 0.00000 0.00000 0.00000 0.00000 2.88685 R11 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 R12 2.86767 0.00000 0.00000 0.00001 0.00001 2.86768 R13 2.69772 0.00002 0.00000 0.00006 0.00006 2.69777 R14 2.05740 0.00000 0.00000 0.00001 0.00001 2.05742 R15 2.05611 0.00001 0.00000 0.00002 0.00002 2.05612 R16 2.05716 0.00000 0.00000 0.00001 0.00001 2.05717 R17 2.05730 0.00000 0.00000 0.00001 0.00001 2.05731 R18 2.05309 0.00001 0.00000 0.00001 0.00001 2.05311 R19 2.05913 0.00000 0.00000 0.00001 0.00001 2.05914 R20 2.45023 -0.00001 0.00000 0.00000 0.00000 2.45022 R21 2.69242 0.00002 0.00000 0.00005 0.00005 2.69247 R22 1.81806 0.00001 0.00000 0.00002 0.00002 1.81808 A1 1.89932 0.00000 0.00000 0.00000 0.00000 1.89932 A2 1.89974 0.00000 0.00000 0.00000 0.00000 1.89974 A3 1.93430 0.00000 0.00000 0.00000 0.00000 1.93430 A4 1.89348 0.00000 0.00000 0.00000 0.00000 1.89348 A5 1.91083 0.00000 0.00000 0.00001 0.00001 1.91084 A6 1.92549 0.00000 0.00000 -0.00002 -0.00002 1.92547 A7 1.91756 0.00000 0.00000 -0.00003 -0.00003 1.91753 A8 1.94244 0.00000 0.00000 -0.00002 -0.00002 1.94242 A9 1.87337 0.00000 0.00000 0.00005 0.00005 1.87343 A10 2.00752 0.00000 0.00000 -0.00005 -0.00005 2.00747 A11 1.91534 0.00000 0.00000 0.00003 0.00003 1.91537 A12 1.79988 0.00000 0.00000 0.00003 0.00003 1.79991 A13 1.86650 0.00000 0.00000 0.00000 0.00000 1.86650 A14 1.87412 0.00000 0.00000 0.00001 0.00001 1.87413 A15 2.09975 -0.00002 0.00000 -0.00003 -0.00003 2.09971 A16 1.85860 0.00000 0.00000 -0.00001 -0.00001 1.85859 A17 1.87702 0.00001 0.00000 0.00003 0.00003 1.87705 A18 1.87512 0.00000 0.00000 0.00001 0.00001 1.87513 A19 1.85646 0.00000 0.00000 0.00001 0.00001 1.85648 A20 2.02301 -0.00001 0.00000 -0.00001 -0.00001 2.02300 A21 1.97652 0.00001 0.00000 0.00001 0.00001 1.97653 A22 1.89928 0.00000 0.00000 0.00001 0.00001 1.89929 A23 1.87771 0.00000 0.00000 0.00000 0.00000 1.87772 A24 1.82604 0.00000 0.00000 -0.00002 -0.00002 1.82602 A25 1.91300 0.00000 0.00000 0.00001 0.00001 1.91301 A26 1.94697 0.00000 0.00000 -0.00003 -0.00003 1.94694 A27 1.92203 0.00000 0.00000 0.00002 0.00002 1.92205 A28 1.88115 0.00000 0.00000 -0.00002 -0.00002 1.88113 A29 1.90183 0.00000 0.00000 0.00001 0.00001 1.90184 A30 1.89791 0.00000 0.00000 0.00001 0.00001 1.89791 A31 1.90968 0.00000 0.00000 0.00000 0.00000 1.90968 A32 1.95017 -0.00001 0.00000 -0.00004 -0.00004 1.95014 A33 1.92077 0.00000 0.00000 0.00001 0.00001 1.92078 A34 1.87807 0.00000 0.00000 0.00000 0.00000 1.87807 A35 1.90060 0.00000 0.00000 0.00002 0.00002 1.90062 A36 1.90349 0.00000 0.00000 0.00001 0.00001 1.90350 A37 1.98228 -0.00001 0.00000 -0.00003 -0.00003 1.98225 A38 1.89664 0.00002 0.00000 0.00002 0.00002 1.89665 A39 1.76661 0.00001 0.00000 0.00000 0.00000 1.76661 D1 0.93470 0.00000 0.00000 0.00003 0.00003 0.93473 D2 -3.10443 0.00000 0.00000 -0.00008 -0.00008 -3.10451 D3 -1.14709 0.00000 0.00000 -0.00003 -0.00003 -1.14711 D4 -1.16056 0.00000 0.00000 0.00002 0.00002 -1.16054 D5 1.08350 0.00000 0.00000 -0.00009 -0.00009 1.08341 D6 3.04084 0.00000 0.00000 -0.00004 -0.00004 3.04080 D7 3.04006 0.00000 0.00000 0.00002 0.00002 3.04008 D8 -0.99907 0.00000 0.00000 -0.00009 -0.00009 -0.99916 D9 0.95827 0.00000 0.00000 -0.00004 -0.00004 0.95824 D10 0.90812 0.00000 0.00000 0.00003 0.00003 0.90815 D11 -1.08104 0.00000 0.00000 0.00004 0.00004 -1.08100 D12 3.05302 0.00000 0.00000 0.00004 0.00004 3.05306 D13 -1.29971 0.00000 0.00000 0.00013 0.00013 -1.29958 D14 2.99432 0.00000 0.00000 0.00014 0.00014 2.99446 D15 0.84520 0.00000 0.00000 0.00014 0.00014 0.84534 D16 2.96402 0.00000 0.00000 0.00010 0.00010 2.96412 D17 0.97486 0.00000 0.00000 0.00011 0.00011 0.97497 D18 -1.17426 0.00000 0.00000 0.00011 0.00011 -1.17415 D19 -1.21684 0.00000 0.00000 0.00004 0.00004 -1.21681 D20 2.98829 0.00000 0.00000 0.00006 0.00006 2.98834 D21 0.87088 0.00000 0.00000 0.00006 0.00006 0.87094 D22 0.97818 0.00000 0.00000 -0.00006 -0.00006 0.97812 D23 -1.09988 0.00000 0.00000 -0.00004 -0.00004 -1.09992 D24 3.06590 0.00000 0.00000 -0.00004 -0.00004 3.06586 D25 3.06290 0.00000 0.00000 -0.00003 -0.00003 3.06287 D26 0.98484 0.00000 0.00000 -0.00001 -0.00001 0.98483 D27 -1.13257 0.00000 0.00000 -0.00001 -0.00001 -1.13258 D28 1.07499 0.00000 0.00000 -0.00015 -0.00015 1.07484 D29 -1.00822 0.00000 0.00000 -0.00016 -0.00016 -1.00839 D30 3.12764 0.00000 0.00000 -0.00014 -0.00014 3.12750 D31 3.06317 0.00000 0.00000 0.00000 0.00000 3.06316 D32 0.94962 0.00000 0.00000 -0.00002 -0.00002 0.94961 D33 -1.16121 0.00000 0.00000 0.00001 0.00001 -1.16120 D34 -1.08019 0.00000 0.00000 -0.00001 -0.00001 -1.08020 D35 3.08945 0.00000 0.00000 -0.00002 -0.00002 3.08943 D36 0.97861 0.00000 0.00000 0.00001 0.00001 0.97863 D37 0.91452 0.00000 0.00000 0.00000 0.00000 0.91452 D38 -1.19902 0.00000 0.00000 -0.00001 -0.00001 -1.19903 D39 2.97333 0.00000 0.00000 0.00001 0.00001 2.97334 D40 0.93159 0.00000 0.00000 -0.00013 -0.00013 0.93146 D41 -1.15045 0.00000 0.00000 -0.00010 -0.00010 -1.15055 D42 3.02366 0.00000 0.00000 -0.00010 -0.00010 3.02356 D43 -1.15884 0.00000 0.00000 -0.00014 -0.00014 -1.15898 D44 3.04231 0.00000 0.00000 -0.00011 -0.00011 3.04220 D45 0.93323 0.00000 0.00000 -0.00011 -0.00011 0.93312 D46 3.12141 0.00000 0.00000 -0.00014 -0.00014 3.12127 D47 1.03937 0.00000 0.00000 -0.00011 -0.00011 1.03926 D48 -1.06970 0.00000 0.00000 -0.00011 -0.00011 -1.06981 D49 -1.05461 -0.00001 0.00000 -0.00018 -0.00018 -1.05479 D50 0.99179 0.00000 0.00000 -0.00016 -0.00016 0.99163 D51 3.00980 0.00000 0.00000 -0.00016 -0.00016 3.00964 D52 -1.90699 0.00000 0.00000 -0.00045 -0.00045 -1.90743 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000949 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-6.477186D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0894 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5213 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5286 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5177 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4845 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0902 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0914 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5277 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0959 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5175 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4276 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0887 -DE/DX = 0.0 ! ! R15 R(11,13) 1.088 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0886 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0887 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0865 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2966 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4248 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9621 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8231 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8473 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8274 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4884 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.4824 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3225 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.868 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.2938 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.3364 -DE/DX = 0.0 ! ! A10 A(6,5,15) 115.0223 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.7411 -DE/DX = 0.0 ! ! A12 A(15,5,19) 103.1254 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.9425 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.3791 -DE/DX = 0.0 ! ! A15 A(5,6,9) 120.3067 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.4898 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.5455 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.4366 -DE/DX = 0.0 ! ! A19 A(6,9,10) 106.3676 -DE/DX = 0.0 ! ! A20 A(6,9,11) 115.9101 -DE/DX = 0.0 ! ! A21 A(6,9,21) 113.2464 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.8209 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.5851 -DE/DX = 0.0 ! ! A24 A(11,9,21) 104.6241 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.6065 -DE/DX = 0.0 ! ! A26 A(9,11,13) 111.5531 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.1241 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.7819 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.967 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.7421 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.4168 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.7367 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.0522 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.6056 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.8965 -DE/DX = 0.0 ! ! A36 A(17,15,18) 109.0617 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.5764 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.6694 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.219 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.5544 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -177.8705 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -65.7233 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.4951 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 62.0799 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 174.2272 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 174.1826 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.2424 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.9049 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 52.0312 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -61.939 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 174.9253 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -74.4677 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 171.5622 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 48.4264 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 169.8258 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 55.8556 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -67.2801 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -69.7199 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 171.2162 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 49.8976 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.0456 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.0182 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.6631 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 175.4912 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 56.4274 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -64.8913 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 61.5922 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -57.7669 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 179.2006 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 175.5065 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 54.4093 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -66.5326 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -61.8904 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 177.0124 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 56.0705 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 52.3983 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -68.6988 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 170.3592 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 53.3761 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -65.9159 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 173.2431 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -66.3967 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 174.3113 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 53.4703 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 178.8438 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 59.5518 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -61.2892 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -60.4247 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 56.8253 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 172.4488 -DE/DX = 0.0 ! ! 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Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 5 days 1 hours 30 minutes 36.8 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 10:33:50 2017.