Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8182265/Gau-32683.inp" -scrdir="/scratch/8182265/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 32688. 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 24-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=24-mhp-avtz-17ooh-15-ts30.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 6 1.44114 -1.31845 -0.91859 1 1.38534 -2.31556 -0.46707 1 0.61052 -1.21507 -1.61824 1 2.38209 -1.23936 -1.47382 6 1.40141 -0.25752 0.1833 6 0.02849 -0.19804 0.92911 1 0.16945 0.38978 1.84215 1 -0.25878 -1.21728 1.21904 6 -1.10237 0.40936 0.11304 1 -0.33955 1.0629 -0.81815 6 -1.9864 1.44239 0.77584 1 -1.38366 2.26096 1.18338 1 -2.70176 1.85626 0.05769 1 -2.54994 0.98963 1.60428 6 2.55112 -0.43068 1.17571 1 2.58102 0.4004 1.88838 1 2.42316 -1.36368 1.7353 1 3.51002 -0.47237 0.64874 8 1.6122 1.07841 -0.35196 8 0.68246 1.33645 -1.37368 1 -3.43437 -1.31694 -0.39539 8 -1.74491 -0.46821 -0.74163 8 -2.59898 -1.4094 0.09767 Add virtual bond connecting atoms O20 and H10 Dist= 2.26D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.096 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0909 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0954 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5301 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5635 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5286 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4545 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.095 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0979 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5211 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.5126 calculate D2E/DX2 analytically ! ! R12 R(9,22) 1.3833 calculate D2E/DX2 analytically ! ! R13 R(10,20) 1.195 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0952 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0949 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0952 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4053 calculate D2E/DX2 analytically ! ! R21 R(21,23) 0.9744 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.5231 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.1593 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5563 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4394 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7904 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 112.1085 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.7099 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 113.1215 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.6814 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 111.5959 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.7973 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.5359 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 103.5294 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.7654 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.6861 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.3363 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.1698 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.1893 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.5336 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 118.1727 calculate D2E/DX2 analytically ! ! A20 A(6,9,22) 115.0549 calculate D2E/DX2 analytically ! ! A21 A(11,9,22) 115.6282 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 110.6005 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 110.6462 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.395 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.7315 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.028 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.3607 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.9181 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 109.8924 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.5201 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.4861 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.5519 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.4042 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 109.8956 calculate D2E/DX2 analytically ! ! A35 A(10,20,19) 100.7081 calculate D2E/DX2 analytically ! ! A36 A(9,22,23) 108.182 calculate D2E/DX2 analytically ! ! A37 A(21,23,22) 98.2365 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -67.1131 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 58.7056 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 174.0551 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 52.8936 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 178.7122 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -65.9383 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 173.8802 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -60.3011 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 55.0484 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 165.919 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 48.9163 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -72.499 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 39.6283 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -77.3744 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 161.2103 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -71.7994 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 171.1979 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 49.7826 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 173.3263 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -66.7206 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 52.8787 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -59.5863 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 60.3668 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 179.9661 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 53.1243 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 173.0775 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -67.3232 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 54.7723 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -68.4843 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 175.0324 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,11) -133.5732 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,22) 84.0546 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) -12.7772 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,22) -155.1494 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 104.9276 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,22) -37.4446 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 54.7308 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) 175.2781 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) -64.7734 calculate D2E/DX2 analytically ! ! D40 D(22,9,11,12) -163.107 calculate D2E/DX2 analytically ! ! D41 D(22,9,11,13) -42.5598 calculate D2E/DX2 analytically ! ! D42 D(22,9,11,14) 77.3888 calculate D2E/DX2 analytically ! ! D43 D(6,9,22,23) 72.5802 calculate D2E/DX2 analytically ! ! D44 D(11,9,22,23) -70.7699 calculate D2E/DX2 analytically ! ! D45 D(5,19,20,10) 52.026 calculate D2E/DX2 analytically ! ! D46 D(9,22,23,21) 130.1243 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 115 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441141 -1.318451 -0.918585 2 1 0 1.385343 -2.315561 -0.467071 3 1 0 0.610517 -1.215068 -1.618236 4 1 0 2.382091 -1.239359 -1.473823 5 6 0 1.401405 -0.257524 0.183301 6 6 0 0.028485 -0.198035 0.929109 7 1 0 0.169446 0.389781 1.842150 8 1 0 -0.258777 -1.217283 1.219044 9 6 0 -1.102370 0.409364 0.113042 10 1 0 -0.339547 1.062904 -0.818146 11 6 0 -1.986404 1.442387 0.775843 12 1 0 -1.383655 2.260960 1.183384 13 1 0 -2.701757 1.856255 0.057691 14 1 0 -2.549944 0.989629 1.604284 15 6 0 2.551123 -0.430677 1.175707 16 1 0 2.581020 0.400395 1.888381 17 1 0 2.423155 -1.363680 1.735303 18 1 0 3.510019 -0.472374 0.648741 19 8 0 1.612201 1.078414 -0.351960 20 8 0 0.682463 1.336445 -1.373678 21 1 0 -3.434365 -1.316938 -0.395393 22 8 0 -1.744914 -0.468211 -0.741634 23 8 0 -2.598978 -1.409403 0.097672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095996 0.000000 3 H 1.090933 1.771051 0.000000 4 H 1.095414 1.779120 1.777616 0.000000 5 C 1.530130 2.158416 2.188134 2.161436 0.000000 6 C 2.581647 2.876508 2.803941 3.521065 1.563547 7 H 3.486678 3.758960 3.839838 4.306457 2.165296 8 H 2.733023 2.598524 2.967463 3.771764 2.179474 9 C 3.243308 3.735032 2.927471 4.168680 2.592020 10 H 2.975196 3.809531 2.594595 3.624588 2.403610 11 C 4.716076 5.199585 4.420145 5.597902 3.836412 12 H 5.020949 5.597847 4.889639 5.787385 3.885806 13 H 5.309941 5.863771 4.817978 6.146045 4.617335 14 H 5.255555 5.540873 5.023329 6.226403 4.380382 15 C 2.531059 2.758723 3.491037 2.775346 1.528628 16 H 3.483219 3.788696 4.334624 3.746035 2.175235 17 H 2.830109 2.614112 3.814966 3.211796 2.162467 18 H 2.729947 3.025991 3.754716 2.523047 2.170034 19 O 2.468864 3.403495 2.804797 2.687634 1.454534 20 O 2.798424 3.827940 2.564216 3.087642 2.341324 21 H 4.903498 4.922598 4.226913 5.916096 4.984167 22 O 3.302297 3.645078 2.621885 4.261800 3.286216 23 O 4.166967 4.124909 3.644580 5.225855 4.163799 6 7 8 9 10 6 C 0.000000 7 H 1.095008 0.000000 8 H 1.097929 1.776032 0.000000 9 C 1.521096 2.146559 2.140297 0.000000 10 H 2.185936 2.790939 3.058745 1.369717 0.000000 11 C 2.602739 2.625391 3.202338 1.512600 2.323133 12 H 2.847007 2.519406 3.655789 2.157119 2.555704 13 H 3.526145 3.684922 4.094329 2.157451 2.641313 14 H 2.917996 2.794902 3.204421 2.157772 3.280151 15 C 2.545316 2.605702 2.918247 3.896529 3.816046 16 H 2.791730 2.412040 3.336067 4.088921 4.036573 17 H 2.782646 2.857489 2.735090 4.266702 4.476710 18 H 3.503562 3.650611 3.883807 4.726369 4.396361 19 O 2.403875 2.714752 3.352437 2.834211 2.006711 20 O 2.843439 3.391299 3.758945 2.501089 1.194966 21 H 3.872671 4.572411 3.563804 2.945645 3.926865 22 O 2.451392 3.328192 2.571764 1.383283 2.079717 23 O 3.010359 3.734225 2.602100 2.355416 3.472183 11 12 13 14 15 11 C 0.000000 12 H 1.095198 0.000000 13 H 1.094879 1.779990 0.000000 14 H 1.099492 1.775857 1.779336 0.000000 15 C 4.925181 4.767331 5.837188 5.312422 0.000000 16 H 4.815065 4.435918 5.777429 5.172495 1.095207 17 H 5.314018 5.285303 6.280692 5.503357 1.095453 18 H 5.821781 5.630720 6.660181 6.306637 1.094949 19 O 3.788717 3.568032 4.402622 4.599807 2.343650 20 O 3.428486 3.414987 3.711060 4.408741 3.621322 21 H 3.329003 4.415801 3.288032 3.178232 6.251390 22 O 2.451824 3.359252 2.637728 2.876926 4.704630 23 O 2.994640 4.015887 3.267520 2.833309 5.351972 16 17 18 19 20 16 H 0.000000 17 H 1.777727 0.000000 18 H 1.778053 1.776603 0.000000 19 O 2.533268 3.313327 2.647274 0.000000 20 O 3.888668 4.470620 3.918811 1.405312 0.000000 21 H 6.659558 6.233185 7.073046 5.586361 4.994573 22 O 5.136649 4.930505 5.435759 3.716735 3.090052 23 O 5.771862 5.282589 6.204961 4.911765 4.524644 21 22 23 21 H 0.000000 22 O 1.922099 0.000000 23 O 0.974441 1.523057 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 6 0 1.441141 -1.318451 -0.918585 2 1 0 1.385343 -2.315561 -0.467071 3 1 0 0.610517 -1.215068 -1.618236 4 1 0 2.382091 -1.239359 -1.473823 5 6 0 1.401405 -0.257524 0.183301 6 6 0 0.028485 -0.198035 0.929109 7 1 0 0.169446 0.389781 1.842150 8 1 0 -0.258777 -1.217283 1.219044 9 6 0 -1.102370 0.409364 0.113042 10 1 0 -0.339547 1.062904 -0.818146 11 6 0 -1.986404 1.442387 0.775843 12 1 0 -1.383655 2.260960 1.183384 13 1 0 -2.701757 1.856255 0.057691 14 1 0 -2.549944 0.989629 1.604284 15 6 0 2.551123 -0.430677 1.175707 16 1 0 2.581020 0.400395 1.888381 17 1 0 2.423155 -1.363680 1.735303 18 1 0 3.510019 -0.472374 0.648741 19 8 0 1.612201 1.078414 -0.351960 20 8 0 0.682463 1.336445 -1.373678 21 1 0 -3.434365 -1.316938 -0.395393 22 8 0 -1.744914 -0.468211 -0.741634 23 8 0 -2.598978 -1.409403 0.097672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9052384 0.8974019 0.8223173 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 609.7004825524 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 = 609.6850972708 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.81D-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) = -537.140441051 A.U. after 20 cycles NFock= 20 Conv=0.79D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7637 S= 0.5068 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7637, after 0.7501 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 0.13745602D+03 **** Warning!!: The largest beta MO coefficient is 0.14049203D+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 nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 1.98D-01 9.18D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.19D-02 1.80D-02. 66 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 3.42D-04 3.13D-03. 66 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 5.86D-06 3.02D-04. 66 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 8.39D-08 3.00D-05. 66 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.29D-09 2.74D-06. 66 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.57D-11 3.26D-07. 56 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.82D-13 2.50D-08. 21 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 7.31D-15 4.53D-09. 13 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 4.10D-15 3.41D-09. 13 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.23D-14 5.87D-09. 12 vectors produced by pass 11 Test12= 8.08D-14 1.39D-09 XBig12= 5.65D-15 4.21D-09. 12 vectors produced by pass 12 Test12= 8.08D-14 1.39D-09 XBig12= 8.28D-15 5.53D-09. 11 vectors produced by pass 13 Test12= 8.08D-14 1.39D-09 XBig12= 1.21D-14 5.86D-09. 11 vectors produced by pass 14 Test12= 8.08D-14 1.39D-09 XBig12= 1.40D-14 5.88D-09. 11 vectors produced by pass 15 Test12= 8.08D-14 1.39D-09 XBig12= 6.54D-15 3.60D-09. 11 vectors produced by pass 16 Test12= 8.08D-14 1.39D-09 XBig12= 9.29D-15 4.00D-09. 2 vectors produced by pass 17 Test12= 8.08D-14 1.39D-09 XBig12= 1.28D-15 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 635 with 72 vectors. 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 -- -19.32638 -19.32037 -19.31893 -19.31033 -10.37277 Alpha occ. eigenvalues -- -10.36473 -10.30345 -10.29458 -10.28814 -10.27707 Alpha occ. eigenvalues -- -1.23467 -1.21576 -1.05041 -0.99670 -0.90099 Alpha occ. eigenvalues -- -0.85945 -0.80607 -0.79579 -0.69864 -0.68064 Alpha occ. eigenvalues -- -0.61454 -0.60812 -0.57971 -0.56535 -0.56198 Alpha occ. eigenvalues -- -0.54349 -0.52084 -0.51780 -0.50915 -0.48841 Alpha occ. eigenvalues -- -0.47892 -0.47535 -0.46710 -0.46302 -0.43987 Alpha occ. eigenvalues -- -0.43738 -0.42160 -0.41026 -0.36328 -0.35093 Alpha occ. eigenvalues -- -0.30708 Alpha virt. eigenvalues -- 0.02432 0.03239 0.03742 0.03955 0.04916 Alpha virt. eigenvalues -- 0.05162 0.05411 0.05701 0.06117 0.06993 Alpha virt. eigenvalues -- 0.07422 0.07699 0.08085 0.08333 0.09914 Alpha virt. eigenvalues -- 0.10560 0.11344 0.11422 0.11994 0.12452 Alpha virt. eigenvalues -- 0.12842 0.13159 0.13353 0.13739 0.13979 Alpha virt. eigenvalues -- 0.14342 0.14595 0.14797 0.15431 0.15706 Alpha virt. eigenvalues -- 0.16355 0.16823 0.17325 0.17782 0.18058 Alpha virt. eigenvalues -- 0.18253 0.18741 0.19405 0.20430 0.21419 Alpha virt. eigenvalues -- 0.21689 0.21825 0.22331 0.22822 0.23144 Alpha virt. eigenvalues -- 0.23675 0.24113 0.24410 0.24935 0.24958 Alpha virt. eigenvalues -- 0.25294 0.26361 0.26885 0.27023 0.27581 Alpha virt. eigenvalues -- 0.27856 0.28556 0.29402 0.29511 0.29946 Alpha virt. eigenvalues -- 0.30265 0.30502 0.31409 0.31628 0.32187 Alpha virt. eigenvalues -- 0.33224 0.33554 0.34294 0.34462 0.34843 Alpha virt. eigenvalues -- 0.35297 0.36001 0.36318 0.36538 0.36920 Alpha virt. eigenvalues -- 0.37299 0.37465 0.38060 0.38400 0.38605 Alpha virt. eigenvalues -- 0.39120 0.39413 0.39848 0.40166 0.40634 Alpha virt. eigenvalues -- 0.41105 0.41603 0.41880 0.42229 0.42487 Alpha virt. eigenvalues -- 0.43181 0.43540 0.43845 0.44371 0.44674 Alpha virt. eigenvalues -- 0.45116 0.45673 0.45806 0.46370 0.46868 Alpha virt. eigenvalues -- 0.47453 0.47632 0.48156 0.48612 0.49652 Alpha virt. eigenvalues -- 0.49971 0.50154 0.50405 0.51276 0.51432 Alpha virt. eigenvalues -- 0.51987 0.52258 0.52435 0.52917 0.53932 Alpha virt. eigenvalues -- 0.54165 0.54510 0.55572 0.55702 0.56324 Alpha virt. eigenvalues -- 0.56989 0.57380 0.57675 0.58443 0.58786 Alpha virt. eigenvalues -- 0.59549 0.59899 0.60877 0.61203 0.62532 Alpha virt. eigenvalues -- 0.62722 0.62995 0.63437 0.64384 0.64906 Alpha virt. eigenvalues -- 0.65188 0.66025 0.66347 0.67071 0.67572 Alpha virt. eigenvalues -- 0.67686 0.68553 0.69550 0.70458 0.70542 Alpha virt. eigenvalues -- 0.71580 0.72307 0.73425 0.73886 0.74705 Alpha virt. eigenvalues -- 0.75308 0.75488 0.76351 0.77245 0.77636 Alpha virt. eigenvalues -- 0.78117 0.79360 0.79466 0.80284 0.80531 Alpha virt. eigenvalues -- 0.81068 0.81768 0.82387 0.82440 0.83271 Alpha virt. eigenvalues -- 0.83764 0.84452 0.85408 0.85897 0.86656 Alpha virt. eigenvalues -- 0.86921 0.87327 0.87815 0.88268 0.88918 Alpha virt. eigenvalues -- 0.89718 0.90080 0.91073 0.91750 0.92182 Alpha virt. eigenvalues -- 0.92460 0.93115 0.93533 0.93686 0.94532 Alpha virt. eigenvalues -- 0.94786 0.95376 0.95787 0.96506 0.96874 Alpha virt. eigenvalues -- 0.97530 0.98507 0.98622 0.99353 0.99542 Alpha virt. eigenvalues -- 1.00227 1.00941 1.01492 1.02030 1.02431 Alpha virt. eigenvalues -- 1.02667 1.03732 1.04038 1.05079 1.05506 Alpha virt. eigenvalues -- 1.05960 1.06862 1.07840 1.08407 1.09232 Alpha virt. eigenvalues -- 1.09459 1.09624 1.10623 1.10838 1.11154 Alpha virt. eigenvalues -- 1.11793 1.12534 1.12776 1.13606 1.14472 Alpha virt. eigenvalues -- 1.15216 1.15451 1.16357 1.17332 1.17482 Alpha virt. eigenvalues -- 1.18273 1.19464 1.19724 1.20526 1.21262 Alpha virt. eigenvalues -- 1.22038 1.22099 1.22668 1.22776 1.24138 Alpha virt. eigenvalues -- 1.24782 1.25365 1.26152 1.27369 1.27791 Alpha virt. eigenvalues -- 1.28019 1.29676 1.30249 1.31510 1.31894 Alpha virt. eigenvalues -- 1.32862 1.33382 1.34023 1.34525 1.35639 Alpha virt. eigenvalues -- 1.35806 1.36076 1.37560 1.37954 1.39550 Alpha virt. eigenvalues -- 1.39991 1.40295 1.40742 1.41286 1.41716 Alpha virt. eigenvalues -- 1.42526 1.43307 1.44642 1.45043 1.46030 Alpha virt. eigenvalues -- 1.47103 1.48082 1.48732 1.49107 1.50075 Alpha virt. eigenvalues -- 1.50841 1.50928 1.51817 1.52567 1.52958 Alpha virt. eigenvalues -- 1.54238 1.54607 1.55029 1.55325 1.56208 Alpha virt. eigenvalues -- 1.56681 1.57268 1.57512 1.58143 1.58487 Alpha virt. eigenvalues -- 1.59084 1.59879 1.60180 1.61602 1.62311 Alpha virt. eigenvalues -- 1.62482 1.63337 1.63779 1.64247 1.64653 Alpha virt. eigenvalues -- 1.65343 1.66066 1.66545 1.66996 1.67474 Alpha virt. eigenvalues -- 1.68620 1.69705 1.69877 1.71212 1.71469 Alpha virt. eigenvalues -- 1.71901 1.72889 1.73781 1.74371 1.74960 Alpha virt. eigenvalues -- 1.75315 1.76222 1.77092 1.77395 1.78578 Alpha virt. eigenvalues -- 1.78990 1.79518 1.80952 1.81132 1.81573 Alpha virt. eigenvalues -- 1.82214 1.83329 1.83660 1.85025 1.86610 Alpha virt. eigenvalues -- 1.86996 1.88257 1.88658 1.89216 1.89440 Alpha virt. eigenvalues -- 1.90821 1.91081 1.91849 1.92193 1.93405 Alpha virt. eigenvalues -- 1.93776 1.94799 1.95431 1.97059 1.97534 Alpha virt. eigenvalues -- 1.99589 2.00153 2.01289 2.01492 2.03212 Alpha virt. eigenvalues -- 2.03757 2.04512 2.05781 2.05915 2.06643 Alpha virt. eigenvalues -- 2.08211 2.08753 2.09727 2.09921 2.10927 Alpha virt. eigenvalues -- 2.12219 2.13376 2.13459 2.15272 2.15865 Alpha virt. eigenvalues -- 2.16300 2.17035 2.18316 2.18838 2.19763 Alpha virt. eigenvalues -- 2.20144 2.20810 2.22390 2.23677 2.25174 Alpha virt. eigenvalues -- 2.25879 2.27290 2.27887 2.28411 2.29880 Alpha virt. eigenvalues -- 2.31141 2.31829 2.33151 2.33646 2.35485 Alpha virt. eigenvalues -- 2.35986 2.37173 2.37849 2.38994 2.39783 Alpha virt. eigenvalues -- 2.43002 2.43981 2.44634 2.44979 2.45535 Alpha virt. eigenvalues -- 2.48355 2.49325 2.50345 2.51414 2.52023 Alpha virt. eigenvalues -- 2.54147 2.56162 2.57762 2.59772 2.61022 Alpha virt. eigenvalues -- 2.62431 2.64022 2.64405 2.65928 2.67501 Alpha virt. eigenvalues -- 2.68825 2.70828 2.71375 2.72994 2.75078 Alpha virt. eigenvalues -- 2.76602 2.77015 2.81790 2.82806 2.83084 Alpha virt. eigenvalues -- 2.84333 2.85181 2.85489 2.88893 2.89506 Alpha virt. eigenvalues -- 2.91659 2.94278 2.95110 2.98262 2.98853 Alpha virt. eigenvalues -- 3.01367 3.02350 3.04945 3.05884 3.08086 Alpha virt. eigenvalues -- 3.08713 3.11037 3.13261 3.14349 3.15277 Alpha virt. eigenvalues -- 3.16222 3.20616 3.21415 3.23462 3.24326 Alpha virt. eigenvalues -- 3.26727 3.28043 3.29793 3.31192 3.33470 Alpha virt. eigenvalues -- 3.33881 3.34973 3.36189 3.38112 3.38846 Alpha virt. eigenvalues -- 3.39277 3.41056 3.42926 3.44041 3.44348 Alpha virt. eigenvalues -- 3.45075 3.46500 3.48241 3.49196 3.50826 Alpha virt. eigenvalues -- 3.51250 3.52120 3.53326 3.53560 3.55071 Alpha virt. eigenvalues -- 3.55310 3.57042 3.57711 3.59018 3.59165 Alpha virt. eigenvalues -- 3.60382 3.61099 3.63046 3.63373 3.64421 Alpha virt. eigenvalues -- 3.65156 3.65978 3.67562 3.68471 3.69042 Alpha virt. eigenvalues -- 3.70374 3.71433 3.72348 3.73193 3.73977 Alpha virt. eigenvalues -- 3.74800 3.75681 3.76602 3.77493 3.78118 Alpha virt. eigenvalues -- 3.80539 3.82024 3.83370 3.85097 3.85884 Alpha virt. eigenvalues -- 3.86323 3.88584 3.89889 3.90589 3.91944 Alpha virt. eigenvalues -- 3.92347 3.92723 3.94558 3.95450 3.96499 Alpha virt. eigenvalues -- 3.97461 3.98333 4.00221 4.00505 4.01130 Alpha virt. eigenvalues -- 4.01326 4.03469 4.03953 4.06160 4.06503 Alpha virt. eigenvalues -- 4.07142 4.08985 4.10401 4.11010 4.13120 Alpha virt. eigenvalues -- 4.13795 4.14951 4.16431 4.17523 4.17832 Alpha virt. eigenvalues -- 4.18998 4.20328 4.22542 4.23120 4.23819 Alpha virt. eigenvalues -- 4.25417 4.26489 4.28245 4.28456 4.29359 Alpha virt. eigenvalues -- 4.31087 4.32444 4.33754 4.35192 4.36369 Alpha virt. eigenvalues -- 4.39076 4.39864 4.41963 4.42737 4.43984 Alpha virt. eigenvalues -- 4.45813 4.46913 4.47530 4.49224 4.50761 Alpha virt. eigenvalues -- 4.51512 4.51945 4.54539 4.55782 4.56548 Alpha virt. eigenvalues -- 4.56852 4.58724 4.60281 4.61091 4.62001 Alpha virt. eigenvalues -- 4.63319 4.63777 4.64521 4.65517 4.67140 Alpha virt. eigenvalues -- 4.68765 4.70316 4.72017 4.72386 4.73876 Alpha virt. eigenvalues -- 4.75614 4.75990 4.77419 4.80403 4.81429 Alpha virt. eigenvalues -- 4.82275 4.84867 4.86602 4.87200 4.90898 Alpha virt. eigenvalues -- 4.91842 4.92750 4.94146 4.95048 4.96815 Alpha virt. eigenvalues -- 4.99479 5.00619 5.02046 5.02514 5.04369 Alpha virt. eigenvalues -- 5.06718 5.06838 5.07581 5.08412 5.09867 Alpha virt. eigenvalues -- 5.11625 5.12759 5.13504 5.14945 5.16585 Alpha virt. eigenvalues -- 5.18089 5.18874 5.19365 5.21635 5.23169 Alpha virt. eigenvalues -- 5.24365 5.25342 5.25753 5.28013 5.29076 Alpha virt. eigenvalues -- 5.31575 5.32661 5.33728 5.36114 5.37413 Alpha virt. eigenvalues -- 5.38871 5.40910 5.42254 5.43419 5.47136 Alpha virt. eigenvalues -- 5.48172 5.48630 5.49266 5.52224 5.53023 Alpha virt. eigenvalues -- 5.55254 5.55853 5.58593 5.60383 5.64460 Alpha virt. eigenvalues -- 5.67828 5.71413 5.74921 5.78458 5.79106 Alpha virt. eigenvalues -- 5.82685 5.83526 5.87182 5.89139 5.89872 Alpha virt. eigenvalues -- 5.91303 5.93705 5.96316 5.97958 6.01830 Alpha virt. eigenvalues -- 6.05455 6.06596 6.07987 6.10608 6.11924 Alpha virt. eigenvalues -- 6.21120 6.27731 6.29464 6.34937 6.37055 Alpha virt. eigenvalues -- 6.37770 6.39849 6.43147 6.49446 6.51396 Alpha virt. eigenvalues -- 6.56459 6.57568 6.58904 6.60405 6.62066 Alpha virt. eigenvalues -- 6.63211 6.65888 6.67703 6.69987 6.70835 Alpha virt. eigenvalues -- 6.72835 6.74476 6.75568 6.78330 6.81134 Alpha virt. eigenvalues -- 6.82826 6.84849 6.89368 6.91181 6.93083 Alpha virt. eigenvalues -- 6.94213 6.98808 6.99885 7.03822 7.04678 Alpha virt. eigenvalues -- 7.06755 7.10589 7.11949 7.14312 7.17022 Alpha virt. eigenvalues -- 7.19043 7.22455 7.23875 7.36661 7.42208 Alpha virt. eigenvalues -- 7.44787 7.47482 7.52387 7.55171 7.60462 Alpha virt. eigenvalues -- 7.64543 7.80078 7.83978 7.98568 8.02708 Alpha virt. eigenvalues -- 8.06120 8.32325 8.47092 14.40271 14.93194 Alpha virt. eigenvalues -- 15.56074 16.05227 17.20737 17.46641 17.88905 Alpha virt. eigenvalues -- 18.53042 19.19218 19.57683 Beta occ. eigenvalues -- -19.32742 -19.31793 -19.31541 -19.30010 -10.36573 Beta occ. eigenvalues -- -10.36433 -10.30343 -10.29471 -10.28817 -10.27704 Beta occ. eigenvalues -- -1.22154 -1.21063 -1.04181 -0.98063 -0.89395 Beta occ. eigenvalues -- -0.85394 -0.80422 -0.79545 -0.68088 -0.67367 Beta occ. eigenvalues -- -0.60918 -0.59988 -0.57224 -0.56006 -0.55513 Beta occ. eigenvalues -- -0.53936 -0.51156 -0.51034 -0.49690 -0.48486 Beta occ. eigenvalues -- -0.47604 -0.47224 -0.46106 -0.45966 -0.43391 Beta occ. eigenvalues -- -0.42549 -0.41524 -0.39315 -0.36170 -0.33305 Beta virt. eigenvalues -- -0.06019 0.02658 0.03303 0.03851 0.04181 Beta virt. eigenvalues -- 0.05061 0.05409 0.05560 0.06095 0.06427 Beta virt. eigenvalues -- 0.07464 0.07475 0.07775 0.08274 0.08442 Beta virt. eigenvalues -- 0.10107 0.10629 0.11449 0.11538 0.12143 Beta virt. eigenvalues -- 0.12522 0.12930 0.13316 0.13584 0.13912 Beta virt. eigenvalues -- 0.14076 0.14446 0.14719 0.14899 0.15570 Beta virt. eigenvalues -- 0.15789 0.16542 0.16933 0.17433 0.18018 Beta virt. eigenvalues -- 0.18168 0.18342 0.18897 0.19592 0.20631 Beta virt. eigenvalues -- 0.21556 0.21902 0.22005 0.22536 0.22978 Beta virt. eigenvalues -- 0.23391 0.23781 0.24322 0.24675 0.25034 Beta virt. eigenvalues -- 0.25190 0.25393 0.26477 0.26942 0.27182 Beta virt. eigenvalues -- 0.27711 0.27977 0.28658 0.29532 0.29648 Beta virt. eigenvalues -- 0.30130 0.30345 0.30768 0.31574 0.31752 Beta virt. eigenvalues -- 0.32259 0.33423 0.33648 0.34418 0.34606 Beta virt. eigenvalues -- 0.35036 0.35438 0.36100 0.36469 0.36680 Beta virt. eigenvalues -- 0.37143 0.37369 0.37548 0.38225 0.38519 Beta virt. eigenvalues -- 0.38762 0.39255 0.39510 0.40014 0.40262 Beta virt. eigenvalues -- 0.40726 0.41406 0.41769 0.42046 0.42318 Beta virt. eigenvalues -- 0.42683 0.43276 0.43738 0.43959 0.44590 Beta virt. eigenvalues -- 0.44764 0.45207 0.45832 0.45978 0.46501 Beta virt. eigenvalues -- 0.47020 0.47519 0.47836 0.48531 0.48738 Beta virt. eigenvalues -- 0.49785 0.50079 0.50257 0.50470 0.51333 Beta virt. eigenvalues -- 0.51645 0.52090 0.52356 0.52541 0.52978 Beta virt. eigenvalues -- 0.54061 0.54302 0.54597 0.55690 0.55765 Beta virt. eigenvalues -- 0.56391 0.57179 0.57504 0.57762 0.58640 Beta virt. eigenvalues -- 0.58890 0.59638 0.59952 0.60990 0.61295 Beta virt. eigenvalues -- 0.62638 0.62788 0.63093 0.63542 0.64573 Beta virt. eigenvalues -- 0.64978 0.65296 0.66127 0.66430 0.67172 Beta virt. eigenvalues -- 0.67641 0.67790 0.68617 0.69635 0.70536 Beta virt. eigenvalues -- 0.70646 0.71695 0.72377 0.73496 0.73973 Beta virt. eigenvalues -- 0.74834 0.75381 0.75639 0.76534 0.77297 Beta virt. eigenvalues -- 0.77698 0.78187 0.79501 0.79561 0.80340 Beta virt. eigenvalues -- 0.80585 0.81164 0.81828 0.82446 0.82550 Beta virt. eigenvalues -- 0.83370 0.83826 0.84551 0.85498 0.85971 Beta virt. eigenvalues -- 0.86728 0.86990 0.87418 0.87874 0.88356 Beta virt. eigenvalues -- 0.89003 0.89778 0.90149 0.91131 0.91821 Beta virt. eigenvalues -- 0.92244 0.92539 0.93237 0.93673 0.93777 Beta virt. eigenvalues -- 0.94617 0.94879 0.95510 0.95876 0.96588 Beta virt. eigenvalues -- 0.96948 0.97665 0.98710 0.98794 0.99403 Beta virt. eigenvalues -- 0.99606 1.00310 1.01075 1.01549 1.02219 Beta virt. eigenvalues -- 1.02519 1.02777 1.03879 1.04161 1.05165 Beta virt. eigenvalues -- 1.05635 1.06004 1.06974 1.07924 1.08523 Beta virt. eigenvalues -- 1.09331 1.09577 1.09733 1.10708 1.10905 Beta virt. eigenvalues -- 1.11239 1.11849 1.12618 1.12847 1.13639 Beta virt. eigenvalues -- 1.14568 1.15323 1.15525 1.16501 1.17410 Beta virt. eigenvalues -- 1.17575 1.18350 1.19496 1.19813 1.20584 Beta virt. eigenvalues -- 1.21384 1.22140 1.22197 1.22738 1.22933 Beta virt. eigenvalues -- 1.24234 1.24860 1.25422 1.26199 1.27411 Beta virt. eigenvalues -- 1.27813 1.28087 1.29761 1.30350 1.31543 Beta virt. eigenvalues -- 1.32084 1.33022 1.33426 1.34122 1.34614 Beta virt. eigenvalues -- 1.35691 1.35858 1.36127 1.37603 1.38011 Beta virt. eigenvalues -- 1.39624 1.40067 1.40387 1.40792 1.41340 Beta virt. eigenvalues -- 1.41800 1.42598 1.43392 1.44722 1.45200 Beta virt. eigenvalues -- 1.46155 1.47237 1.48179 1.48842 1.49204 Beta virt. eigenvalues -- 1.50149 1.50906 1.51015 1.51956 1.52647 Beta virt. eigenvalues -- 1.53055 1.54318 1.54702 1.55076 1.55441 Beta virt. eigenvalues -- 1.56270 1.56836 1.57359 1.57708 1.58264 Beta virt. eigenvalues -- 1.58590 1.59209 1.60113 1.60285 1.61685 Beta virt. eigenvalues -- 1.62398 1.62613 1.63423 1.63881 1.64367 Beta virt. eigenvalues -- 1.64776 1.65437 1.66175 1.66629 1.67115 Beta virt. eigenvalues -- 1.67507 1.68897 1.69872 1.69960 1.71324 Beta virt. eigenvalues -- 1.71637 1.72113 1.73047 1.73914 1.74647 Beta virt. eigenvalues -- 1.75060 1.75426 1.76337 1.77143 1.77504 Beta virt. eigenvalues -- 1.78703 1.79041 1.79582 1.81044 1.81257 Beta virt. eigenvalues -- 1.81703 1.82313 1.83612 1.83762 1.85155 Beta virt. eigenvalues -- 1.86874 1.87112 1.88429 1.88797 1.89322 Beta virt. eigenvalues -- 1.89510 1.90973 1.91308 1.92005 1.92389 Beta virt. eigenvalues -- 1.93603 1.93899 1.94926 1.95598 1.97205 Beta virt. eigenvalues -- 1.97668 1.99675 2.00330 2.01484 2.01692 Beta virt. eigenvalues -- 2.03317 2.03866 2.04639 2.05936 2.06222 Beta virt. eigenvalues -- 2.06749 2.08320 2.08850 2.09870 2.10114 Beta virt. eigenvalues -- 2.10980 2.12314 2.13497 2.13573 2.15508 Beta virt. eigenvalues -- 2.15943 2.16404 2.17183 2.18569 2.18992 Beta virt. eigenvalues -- 2.19941 2.20371 2.20902 2.22614 2.23922 Beta virt. eigenvalues -- 2.25285 2.26061 2.27414 2.28118 2.28598 Beta virt. eigenvalues -- 2.30166 2.31386 2.32049 2.33314 2.33852 Beta virt. eigenvalues -- 2.35661 2.36218 2.37437 2.38016 2.39291 Beta virt. eigenvalues -- 2.40046 2.43266 2.44091 2.44978 2.45214 Beta virt. eigenvalues -- 2.45773 2.48551 2.49564 2.50607 2.51682 Beta virt. eigenvalues -- 2.52311 2.54444 2.56454 2.58031 2.60053 Beta virt. eigenvalues -- 2.61371 2.62692 2.64255 2.64663 2.66278 Beta virt. eigenvalues -- 2.67833 2.69055 2.71012 2.71672 2.73291 Beta virt. eigenvalues -- 2.75265 2.76836 2.77182 2.81950 2.83062 Beta virt. eigenvalues -- 2.83309 2.84575 2.85440 2.85886 2.89170 Beta virt. eigenvalues -- 2.89903 2.91873 2.94570 2.95357 2.98522 Beta virt. eigenvalues -- 2.99182 3.01653 3.02839 3.05118 3.06296 Beta virt. eigenvalues -- 3.08298 3.09032 3.11271 3.13585 3.14714 Beta virt. eigenvalues -- 3.15597 3.16573 3.20874 3.21630 3.23614 Beta virt. eigenvalues -- 3.24700 3.26985 3.28200 3.30123 3.31435 Beta virt. eigenvalues -- 3.33716 3.34067 3.35244 3.36428 3.38462 Beta virt. eigenvalues -- 3.39041 3.39550 3.41175 3.43305 3.44182 Beta virt. eigenvalues -- 3.44441 3.45277 3.46756 3.48419 3.49318 Beta virt. eigenvalues -- 3.50991 3.51391 3.52413 3.53466 3.53842 Beta virt. eigenvalues -- 3.55360 3.55445 3.57248 3.57793 3.59190 Beta virt. eigenvalues -- 3.59394 3.60572 3.61421 3.63342 3.63850 Beta virt. eigenvalues -- 3.64566 3.65372 3.66165 3.67985 3.68668 Beta virt. eigenvalues -- 3.69191 3.70647 3.71589 3.72802 3.73354 Beta virt. eigenvalues -- 3.74201 3.75003 3.75853 3.76764 3.77633 Beta virt. eigenvalues -- 3.78314 3.80884 3.82194 3.83532 3.85317 Beta virt. eigenvalues -- 3.86001 3.86664 3.88742 3.90111 3.90791 Beta virt. eigenvalues -- 3.92159 3.92517 3.92896 3.94847 3.95543 Beta virt. eigenvalues -- 3.96652 3.98012 3.98513 4.00434 4.00959 Beta virt. eigenvalues -- 4.01343 4.01531 4.03759 4.04397 4.06520 Beta virt. eigenvalues -- 4.06655 4.07268 4.09390 4.10508 4.11259 Beta virt. eigenvalues -- 4.13305 4.14198 4.15120 4.16741 4.17622 Beta virt. eigenvalues -- 4.17998 4.19333 4.20589 4.22780 4.23326 Beta virt. eigenvalues -- 4.24056 4.25623 4.26833 4.28497 4.28766 Beta virt. eigenvalues -- 4.29535 4.31407 4.32824 4.33981 4.35544 Beta virt. eigenvalues -- 4.36594 4.39316 4.40009 4.42133 4.42879 Beta virt. eigenvalues -- 4.44130 4.46008 4.47169 4.47724 4.49403 Beta virt. eigenvalues -- 4.50954 4.51691 4.52147 4.54777 4.55991 Beta virt. eigenvalues -- 4.56825 4.57073 4.58970 4.60440 4.61417 Beta virt. eigenvalues -- 4.62186 4.63542 4.63984 4.64737 4.65651 Beta virt. eigenvalues -- 4.67251 4.68874 4.70425 4.72287 4.72553 Beta virt. eigenvalues -- 4.74063 4.75789 4.76143 4.77646 4.80659 Beta virt. eigenvalues -- 4.81683 4.82442 4.85112 4.86907 4.87374 Beta virt. eigenvalues -- 4.91208 4.91962 4.93024 4.94263 4.95183 Beta virt. eigenvalues -- 4.96975 4.99586 5.00831 5.02344 5.02682 Beta virt. eigenvalues -- 5.04485 5.06941 5.07161 5.07836 5.08633 Beta virt. eigenvalues -- 5.10000 5.11765 5.12934 5.13586 5.15155 Beta virt. eigenvalues -- 5.16795 5.18233 5.18999 5.19649 5.21776 Beta virt. eigenvalues -- 5.23352 5.24638 5.25606 5.25913 5.28236 Beta virt. eigenvalues -- 5.29276 5.31693 5.32849 5.33826 5.36296 Beta virt. eigenvalues -- 5.37503 5.39161 5.41037 5.42344 5.43590 Beta virt. eigenvalues -- 5.47415 5.48296 5.48818 5.49378 5.52461 Beta virt. eigenvalues -- 5.53190 5.55617 5.56026 5.58832 5.60708 Beta virt. eigenvalues -- 5.64700 5.68320 5.71831 5.75458 5.78744 Beta virt. eigenvalues -- 5.79800 5.82882 5.83695 5.87438 5.89296 Beta virt. eigenvalues -- 5.89998 5.91394 5.93873 5.96401 5.98120 Beta virt. eigenvalues -- 6.01940 6.05705 6.06733 6.08193 6.10739 Beta virt. eigenvalues -- 6.12304 6.21438 6.28398 6.29748 6.35675 Beta virt. eigenvalues -- 6.37542 6.38633 6.40494 6.43507 6.50350 Beta virt. eigenvalues -- 6.51913 6.56744 6.57792 6.59098 6.60600 Beta virt. eigenvalues -- 6.62248 6.64262 6.66193 6.67751 6.70315 Beta virt. eigenvalues -- 6.71947 6.73354 6.74871 6.76085 6.78825 Beta virt. eigenvalues -- 6.81223 6.83386 6.85092 6.89565 6.91713 Beta virt. eigenvalues -- 6.94380 6.95147 6.99222 7.00346 7.04422 Beta virt. eigenvalues -- 7.05736 7.08023 7.11363 7.12971 7.15083 Beta virt. eigenvalues -- 7.17968 7.19888 7.22636 7.25397 7.37840 Beta virt. eigenvalues -- 7.43614 7.45596 7.48224 7.52626 7.56673 Beta virt. eigenvalues -- 7.61956 7.65004 7.80229 7.85144 8.00134 Beta virt. eigenvalues -- 8.03994 8.07165 8.32678 8.47605 14.41490 Beta virt. eigenvalues -- 14.93575 15.56420 16.05301 17.21222 17.46714 Beta virt. eigenvalues -- 17.88911 18.53077 19.19765 19.57741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.700348 0.350838 0.416751 0.463809 -0.493534 -0.018634 2 H 0.350838 0.387346 -0.016380 0.000615 0.068220 -0.008379 3 H 0.416751 -0.016380 0.386382 -0.024173 -0.082787 -0.002616 4 H 0.463809 0.000615 -0.024173 0.424395 -0.077101 0.017573 5 C -0.493534 0.068220 -0.082787 -0.077101 6.671386 -0.351498 6 C -0.018634 -0.008379 -0.002616 0.017573 -0.351498 7.126387 7 H 0.038455 0.006362 -0.006784 0.004335 -0.192810 0.451424 8 H 0.012264 -0.024455 0.006879 0.002524 0.083364 0.102062 9 C -0.049785 0.024918 -0.044799 0.009813 0.024572 -0.502851 10 H 0.010951 0.003596 -0.024156 0.003929 -0.066036 -0.183328 11 C -0.013833 -0.000947 -0.003721 0.001536 -0.024055 0.026684 12 H -0.002623 -0.000198 -0.000363 -0.000001 0.004596 -0.005194 13 H 0.000302 -0.000140 0.000083 0.000129 -0.003823 0.026069 14 H 0.000210 0.000091 -0.000241 0.000011 -0.015973 -0.037070 15 C -0.129934 -0.027858 0.028038 -0.041933 -0.884062 -0.009699 16 H 0.005549 -0.001799 0.003516 -0.004326 -0.109103 -0.042141 17 H -0.017272 0.002817 -0.001139 -0.001969 -0.059783 -0.010525 18 H -0.029577 -0.005688 0.003167 -0.013816 -0.036088 0.005124 19 O 0.099385 -0.011029 0.014543 -0.008165 -0.602951 0.147564 20 O -0.033721 -0.002423 0.009333 -0.000104 -0.035268 0.087792 21 H -0.000895 -0.000280 -0.000278 0.000120 -0.003299 0.005673 22 O 0.004251 -0.003067 0.002536 -0.002406 0.020170 0.134401 23 O 0.008286 0.001154 0.010973 -0.000975 0.001725 0.058325 7 8 9 10 11 12 1 C 0.038455 0.012264 -0.049785 0.010951 -0.013833 -0.002623 2 H 0.006362 -0.024455 0.024918 0.003596 -0.000947 -0.000198 3 H -0.006784 0.006879 -0.044799 -0.024156 -0.003721 -0.000363 4 H 0.004335 0.002524 0.009813 0.003929 0.001536 -0.000001 5 C -0.192810 0.083364 0.024572 -0.066036 -0.024055 0.004596 6 C 0.451424 0.102062 -0.502851 -0.183328 0.026684 -0.005194 7 H 0.654954 -0.044640 -0.009710 0.053396 -0.079762 -0.017590 8 H -0.044640 0.559097 -0.048731 0.001979 -0.015374 -0.001548 9 C -0.009710 -0.048731 6.771439 0.159904 -0.512669 -0.029919 10 H 0.053396 0.001979 0.159904 0.653563 -0.188292 -0.013383 11 C -0.079762 -0.015374 -0.512669 -0.188292 6.713593 0.420454 12 H -0.017590 -0.001548 -0.029919 -0.013383 0.420454 0.375603 13 H -0.009821 0.001708 -0.125174 -0.053858 0.520234 0.011557 14 H 0.007857 -0.004203 -0.001414 0.015226 0.366132 -0.009693 15 C -0.119559 0.028758 -0.047589 -0.001538 -0.000757 0.000975 16 H -0.035062 0.006438 -0.007448 -0.002073 -0.001031 0.000129 17 H -0.004286 -0.011641 0.016273 0.001415 0.001877 0.000142 18 H -0.005991 0.003441 -0.007399 -0.002147 -0.000011 0.000215 19 O 0.013442 -0.005876 0.094328 0.048738 -0.002883 0.003645 20 O 0.012142 -0.007267 -0.271770 0.053824 -0.008269 -0.001411 21 H 0.000322 0.006013 -0.020628 -0.002706 0.016787 0.000281 22 O 0.008743 -0.006773 -0.483889 0.045930 0.047512 -0.005740 23 O 0.005309 -0.027838 -0.168235 -0.001850 -0.035894 0.000858 13 14 15 16 17 18 1 C 0.000302 0.000210 -0.129934 0.005549 -0.017272 -0.029577 2 H -0.000140 0.000091 -0.027858 -0.001799 0.002817 -0.005688 3 H 0.000083 -0.000241 0.028038 0.003516 -0.001139 0.003167 4 H 0.000129 0.000011 -0.041933 -0.004326 -0.001969 -0.013816 5 C -0.003823 -0.015973 -0.884062 -0.109103 -0.059783 -0.036088 6 C 0.026069 -0.037070 -0.009699 -0.042141 -0.010525 0.005124 7 H -0.009821 0.007857 -0.119559 -0.035062 -0.004286 -0.005991 8 H 0.001708 -0.004203 0.028758 0.006438 -0.011641 0.003441 9 C -0.125174 -0.001414 -0.047589 -0.007448 0.016273 -0.007399 10 H -0.053858 0.015226 -0.001538 -0.002073 0.001415 -0.002147 11 C 0.520234 0.366132 -0.000757 -0.001031 0.001877 -0.000011 12 H 0.011557 -0.009693 0.000975 0.000129 0.000142 0.000215 13 H 0.428647 -0.021789 0.000850 -0.000087 0.000228 -0.000012 14 H -0.021789 0.373449 0.001290 -0.000400 0.000102 0.000031 15 C 0.000850 0.001290 7.219555 0.507531 0.437415 0.430148 16 H -0.000087 -0.000400 0.507531 0.405134 -0.007573 0.002477 17 H 0.000228 0.000102 0.437415 -0.007573 0.393951 -0.013275 18 H -0.000012 0.000031 0.430148 0.002477 -0.013275 0.388124 19 O 0.001362 -0.000118 0.062157 0.019295 -0.001369 0.004415 20 O -0.003751 0.001124 0.000752 -0.003452 0.002339 -0.002993 21 H 0.000410 0.002079 -0.000077 -0.000018 -0.000147 0.000008 22 O 0.001227 -0.004074 -0.005848 0.000131 -0.001817 0.000230 23 O -0.013299 0.025505 -0.001708 -0.000342 0.000514 -0.000051 19 20 21 22 23 1 C 0.099385 -0.033721 -0.000895 0.004251 0.008286 2 H -0.011029 -0.002423 -0.000280 -0.003067 0.001154 3 H 0.014543 0.009333 -0.000278 0.002536 0.010973 4 H -0.008165 -0.000104 0.000120 -0.002406 -0.000975 5 C -0.602951 -0.035268 -0.003299 0.020170 0.001725 6 C 0.147564 0.087792 0.005673 0.134401 0.058325 7 H 0.013442 0.012142 0.000322 0.008743 0.005309 8 H -0.005876 -0.007267 0.006013 -0.006773 -0.027838 9 C 0.094328 -0.271770 -0.020628 -0.483889 -0.168235 10 H 0.048738 0.053824 -0.002706 0.045930 -0.001850 11 C -0.002883 -0.008269 0.016787 0.047512 -0.035894 12 H 0.003645 -0.001411 0.000281 -0.005740 0.000858 13 H 0.001362 -0.003751 0.000410 0.001227 -0.013299 14 H -0.000118 0.001124 0.002079 -0.004074 0.025505 15 C 0.062157 0.000752 -0.000077 -0.005848 -0.001708 16 H 0.019295 -0.003452 -0.000018 0.000131 -0.000342 17 H -0.001369 0.002339 -0.000147 -0.001817 0.000514 18 H 0.004415 -0.002993 0.000008 0.000230 -0.000051 19 O 8.971728 -0.257503 0.000152 0.003456 0.001192 20 O -0.257503 9.033335 -0.000590 -0.004589 -0.004724 21 H 0.000152 -0.000590 0.642179 0.036824 0.161061 22 O 0.003456 -0.004589 0.036824 8.978242 -0.109047 23 O 0.001192 -0.004724 0.161061 -0.109047 8.409488 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.006538 0.000720 -0.003028 0.000613 0.006213 0.013958 2 H 0.000720 -0.000022 0.000784 -0.000457 -0.000046 -0.000644 3 H -0.003028 0.000784 0.002721 -0.001196 0.002257 -0.002969 4 H 0.000613 -0.000457 -0.001196 0.002486 -0.002017 0.001537 5 C 0.006213 -0.000046 0.002257 -0.002017 0.066596 -0.012281 6 C 0.013958 -0.000644 -0.002969 0.001537 -0.012281 0.012380 7 H -0.000170 0.000002 0.000297 0.000092 -0.007138 0.007907 8 H -0.000604 -0.000303 -0.000315 0.000041 -0.000913 0.010594 9 C -0.011892 0.000138 0.007426 -0.001237 0.012585 -0.055507 10 H -0.001086 -0.000101 -0.001523 -0.000038 -0.002068 -0.002040 11 C 0.001292 -0.000020 0.000180 -0.000027 0.005220 0.004373 12 H 0.000033 0.000022 0.000006 -0.000012 0.000093 0.000223 13 H 0.000176 -0.000009 0.000017 -0.000005 0.000407 -0.001366 14 H -0.000014 -0.000009 -0.000023 0.000000 0.000620 0.000795 15 C -0.001349 -0.000229 -0.001103 0.000500 -0.021712 0.004369 16 H -0.000316 0.000092 -0.000056 0.000042 -0.001653 0.001421 17 H 0.000594 -0.000093 0.000173 -0.000135 0.004679 -0.002204 18 H -0.000928 -0.000118 -0.000254 -0.000010 -0.007295 0.001889 19 O -0.008076 -0.000271 0.001586 -0.000880 -0.007851 -0.012085 20 O 0.008352 0.000151 -0.005221 0.001091 0.003369 0.020474 21 H -0.000041 0.000018 0.000111 -0.000011 0.000016 -0.000148 22 O -0.000233 -0.000174 -0.000624 0.000082 0.000481 -0.009924 23 O -0.000957 0.000035 0.001470 -0.000003 -0.000517 0.007413 7 8 9 10 11 12 1 C -0.000170 -0.000604 -0.011892 -0.001086 0.001292 0.000033 2 H 0.000002 -0.000303 0.000138 -0.000101 -0.000020 0.000022 3 H 0.000297 -0.000315 0.007426 -0.001523 0.000180 0.000006 4 H 0.000092 0.000041 -0.001237 -0.000038 -0.000027 -0.000012 5 C -0.007138 -0.000913 0.012585 -0.002068 0.005220 0.000093 6 C 0.007907 0.010594 -0.055507 -0.002040 0.004373 0.000223 7 H 0.003741 -0.002777 0.004881 -0.004201 -0.001503 -0.000891 8 H -0.002777 0.009321 -0.002001 0.001393 0.001925 0.000142 9 C 0.004881 -0.002001 0.627183 -0.008306 -0.006890 0.000269 10 H -0.004201 0.001393 -0.008306 -0.083353 0.001794 -0.000021 11 C -0.001503 0.001925 -0.006890 0.001794 -0.011728 0.000437 12 H -0.000891 0.000142 0.000269 -0.000021 0.000437 0.002479 13 H -0.000321 -0.000048 -0.000997 0.004003 -0.002805 0.000891 14 H 0.000477 0.000176 -0.005252 -0.000363 0.008493 0.000454 15 C -0.002461 0.001348 -0.005094 -0.000369 -0.000204 -0.000195 16 H 0.000034 -0.000338 -0.000811 -0.000223 0.000192 -0.000021 17 H -0.000151 0.000624 -0.000277 -0.000013 -0.000040 0.000016 18 H -0.000153 0.000050 -0.000256 0.000046 -0.000008 -0.000020 19 O 0.001664 -0.000587 0.040121 -0.005180 -0.002933 0.000208 20 O 0.002003 0.000974 -0.122167 -0.018746 0.001049 -0.001119 21 H 0.000024 -0.000100 -0.000132 -0.000270 -0.000306 0.000090 22 O -0.000963 -0.001127 0.059983 0.002496 -0.000404 -0.000427 23 O 0.000986 0.001048 -0.020408 -0.006548 0.004510 0.000814 13 14 15 16 17 18 1 C 0.000176 -0.000014 -0.001349 -0.000316 0.000594 -0.000928 2 H -0.000009 -0.000009 -0.000229 0.000092 -0.000093 -0.000118 3 H 0.000017 -0.000023 -0.001103 -0.000056 0.000173 -0.000254 4 H -0.000005 0.000000 0.000500 0.000042 -0.000135 -0.000010 5 C 0.000407 0.000620 -0.021712 -0.001653 0.004679 -0.007295 6 C -0.001366 0.000795 0.004369 0.001421 -0.002204 0.001889 7 H -0.000321 0.000477 -0.002461 0.000034 -0.000151 -0.000153 8 H -0.000048 0.000176 0.001348 -0.000338 0.000624 0.000050 9 C -0.000997 -0.005252 -0.005094 -0.000811 -0.000277 -0.000256 10 H 0.004003 -0.000363 -0.000369 -0.000223 -0.000013 0.000046 11 C -0.002805 0.008493 -0.000204 0.000192 -0.000040 -0.000008 12 H 0.000891 0.000454 -0.000195 -0.000021 0.000016 -0.000020 13 H 0.001525 0.000043 0.000193 0.000044 0.000009 0.000003 14 H 0.000043 0.008950 0.000021 0.000006 -0.000012 0.000002 15 C 0.000193 0.000021 0.016113 -0.000020 -0.002612 0.004132 16 H 0.000044 0.000006 -0.000020 -0.000123 0.000667 -0.000551 17 H 0.000009 -0.000012 -0.002612 0.000667 -0.000359 -0.000794 18 H 0.000003 0.000002 0.004132 -0.000551 -0.000794 0.001896 19 O -0.000893 -0.000333 0.002878 -0.000486 -0.000101 0.002126 20 O 0.002274 0.000677 0.006420 0.000833 -0.000364 0.000334 21 H -0.000335 -0.000009 -0.000056 -0.000008 -0.000003 0.000000 22 O 0.001861 0.000306 -0.000180 0.000085 0.000103 -0.000089 23 O -0.001507 -0.001034 -0.000882 -0.000129 -0.000069 0.000014 19 20 21 22 23 1 C -0.008076 0.008352 -0.000041 -0.000233 -0.000957 2 H -0.000271 0.000151 0.000018 -0.000174 0.000035 3 H 0.001586 -0.005221 0.000111 -0.000624 0.001470 4 H -0.000880 0.001091 -0.000011 0.000082 -0.000003 5 C -0.007851 0.003369 0.000016 0.000481 -0.000517 6 C -0.012085 0.020474 -0.000148 -0.009924 0.007413 7 H 0.001664 0.002003 0.000024 -0.000963 0.000986 8 H -0.000587 0.000974 -0.000100 -0.001127 0.001048 9 C 0.040121 -0.122167 -0.000132 0.059983 -0.020408 10 H -0.005180 -0.018746 -0.000270 0.002496 -0.006548 11 C -0.002933 0.001049 -0.000306 -0.000404 0.004510 12 H 0.000208 -0.001119 0.000090 -0.000427 0.000814 13 H -0.000893 0.002274 -0.000335 0.001861 -0.001507 14 H -0.000333 0.000677 -0.000009 0.000306 -0.001034 15 C 0.002878 0.006420 -0.000056 -0.000180 -0.000882 16 H -0.000486 0.000833 -0.000008 0.000085 -0.000129 17 H -0.000101 -0.000364 -0.000003 0.000103 -0.000069 18 H 0.002126 0.000334 0.000000 -0.000089 0.000014 19 O 0.124003 -0.050118 0.000149 0.000152 0.002056 20 O -0.050118 0.543343 -0.000388 -0.002225 -0.005261 21 H 0.000149 -0.000388 -0.011030 -0.006707 0.014857 22 O 0.000152 -0.002225 -0.006707 -0.054351 -0.049297 23 O 0.002056 -0.005261 0.014857 -0.049297 0.195832 Mulliken charges and spin densities: 1 2 1 C -1.321590 -0.003282 2 H 0.256686 -0.000535 3 H 0.325237 0.000717 4 H 0.246178 0.000456 5 C 2.164138 0.039048 6 C -1.017142 -0.011833 7 H 0.269274 0.001377 8 H 0.383820 0.018522 9 C 1.230764 0.511360 10 H 0.486917 -0.124716 11 C -1.227310 0.002596 12 H 0.269210 0.003470 13 H 0.238947 0.003160 14 H 0.301867 0.013969 15 C -1.446908 -0.000492 16 H 0.264654 -0.001321 17 H 0.273724 -0.000361 18 H 0.279669 0.000017 19 O -0.595509 0.085148 20 O -0.562806 0.385735 21 H 0.157010 -0.004282 22 O -0.656402 -0.061176 23 O -0.320425 0.142421 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.493488 -0.002644 5 C 2.164138 0.039048 6 C -0.364049 0.008066 9 C 1.230764 0.511360 11 C -0.417287 0.023196 15 C -0.628862 -0.002157 19 O -0.595509 0.085148 20 O -0.075890 0.261019 22 O -0.656402 -0.061176 23 O -0.163415 0.138139 APT charges: 1 1 C -2.080225 2 H 0.627604 3 H 0.330026 4 H 0.852103 5 C 1.909249 6 C -1.568096 7 H 0.634279 8 H 0.632556 9 C 0.991341 10 H 0.443885 11 C -2.469874 12 H 0.518791 13 H 0.795705 14 H 0.714609 15 C -2.944897 16 H 0.599496 17 H 0.615583 18 H 0.874215 19 O -0.419127 20 O -0.539233 21 H 0.811444 22 O -0.423839 23 O -0.905595 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.270492 5 C 1.909249 6 C -0.301261 9 C 0.991341 11 C -0.440769 15 C -0.855604 19 O -0.419127 20 O -0.095348 22 O -0.423839 23 O -0.094151 Electronic spatial extent (au): = 1612.2412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5445 Y= -1.1313 Z= 2.1359 Tot= 2.8684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3806 YY= -64.1530 ZZ= -62.6744 XY= -4.7973 XZ= 3.0266 YZ= 2.9388 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6888 YY= -4.0837 ZZ= -2.6051 XY= -4.7973 XZ= 3.0266 YZ= 2.9388 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.0610 YYY= -1.3247 ZZZ= -3.1977 XYY= -8.5129 XXY= -10.8222 XXZ= -8.1427 XZZ= -3.3458 YZZ= -1.7070 YYZ= 1.6590 XYZ= -0.4887 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1034.7235 YYYY= -480.0584 ZZZZ= -362.2905 XXXY= 62.1399 XXXZ= 28.9761 YYYX= 14.7961 YYYZ= -1.8605 ZZZX= 1.5424 ZZZY= 0.0493 XXYY= -275.2791 XXZZ= -258.7809 YYZZ= -139.3552 XXYZ= 11.8496 YYXZ= 9.5653 ZZXY= 6.7084 N-N= 6.096850972708D+02 E-N=-2.477284716604D+03 KE= 5.336692163196D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.851 11.451 106.845 -5.143 -8.513 106.526 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00028 -0.31309 -0.11172 -0.10444 2 H(1) -0.00015 -0.68196 -0.24334 -0.22748 3 H(1) -0.00009 -0.40802 -0.14559 -0.13610 4 H(1) 0.00034 1.53181 0.54659 0.51096 5 C(13) 0.00023 0.26197 0.09348 0.08739 6 C(13) 0.00570 6.41262 2.28818 2.13902 7 H(1) 0.00057 2.52594 0.90132 0.84256 8 H(1) 0.01241 55.47625 19.79530 18.50488 9 C(13) 0.08997 101.14059 36.08947 33.73687 10 H(1) -0.02755 -123.13833 -43.93882 -41.07453 11 C(13) -0.00407 -4.57652 -1.63302 -1.52656 12 H(1) 0.00205 9.14184 3.26204 3.04939 13 H(1) 0.00209 9.33402 3.33061 3.11349 14 H(1) 0.01346 60.15913 21.46627 20.06693 15 C(13) -0.00186 -2.09463 -0.74741 -0.69869 16 H(1) -0.00002 -0.07896 -0.02818 -0.02634 17 H(1) -0.00021 -0.94903 -0.33864 -0.31656 18 H(1) 0.00001 0.02563 0.00915 0.00855 19 O(17) 0.02002 -12.13887 -4.33145 -4.04909 20 O(17) 0.01225 -7.42594 -2.64976 -2.47703 21 H(1) -0.00193 -8.63896 -3.08260 -2.88165 22 O(17) 0.15306 -92.78427 -33.10773 -30.94950 23 O(17) 0.02253 -13.65983 -4.87417 -4.55643 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003970 0.005855 -0.001885 2 Atom -0.000970 0.003263 -0.002293 3 Atom -0.003308 0.005938 -0.002629 4 Atom 0.000288 0.002233 -0.002522 5 Atom 0.026713 -0.021548 -0.005165 6 Atom -0.010894 -0.006850 0.017744 7 Atom -0.002449 -0.004557 0.007006 8 Atom -0.003362 0.004943 -0.001581 9 Atom -0.119987 -0.092824 0.212812 10 Atom 0.074840 -0.064379 -0.010461 11 Atom 0.004935 -0.008254 0.003319 12 Atom -0.005132 0.004592 0.000540 13 Atom 0.006029 0.000455 -0.006484 14 Atom 0.000136 -0.001404 0.001268 15 Atom 0.000756 -0.001291 0.000535 16 Atom 0.000903 -0.002506 0.001603 17 Atom 0.000729 -0.000543 -0.000185 18 Atom 0.002246 -0.000987 -0.001260 19 Atom 0.257799 -0.220066 -0.037732 20 Atom 0.760909 -0.833805 0.072896 21 Atom 0.016666 -0.010857 -0.005809 22 Atom 0.082210 -0.018227 -0.063983 23 Atom -0.107856 0.207694 -0.099837 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003423 -0.001278 0.004281 2 Atom -0.002097 -0.000680 0.000127 3 Atom -0.001478 -0.002152 0.004009 4 Atom -0.003428 -0.001486 0.001414 5 Atom 0.009235 -0.030133 -0.014184 6 Atom 0.006738 -0.012582 -0.024516 7 Atom 0.001262 0.004486 -0.001411 8 Atom -0.000883 0.002883 -0.004370 9 Atom 0.206746 -0.322318 -0.349263 10 Atom 0.081794 -0.124050 -0.065276 11 Atom -0.006306 -0.017739 0.005921 12 Atom -0.002146 -0.002970 0.007855 13 Atom -0.007762 -0.001152 -0.000378 14 Atom -0.001502 -0.006489 0.001222 15 Atom -0.001557 0.002511 -0.002373 16 Atom -0.000283 0.003128 -0.001010 17 Atom -0.001645 0.001733 -0.001764 18 Atom -0.002000 0.001974 -0.001259 19 Atom -0.052227 -0.382116 0.024534 20 Atom 0.329326 -1.251442 -0.244185 21 Atom 0.003512 0.017990 -0.006488 22 Atom -0.102437 0.101513 0.146207 23 Atom 0.322041 -0.191850 -0.319650 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0050 -0.677 -0.242 -0.226 0.9484 0.3143 -0.0423 1 C(13) Bbb -0.0038 -0.503 -0.180 -0.168 0.1585 -0.3542 0.9216 Bcc 0.0088 1.181 0.421 0.394 -0.2747 0.8807 0.3858 Baa -0.0027 -1.441 -0.514 -0.481 0.5309 0.1691 0.8304 2 H(1) Bbb -0.0014 -0.772 -0.275 -0.257 0.7548 0.3510 -0.5541 Bcc 0.0041 2.213 0.790 0.738 -0.3852 0.9210 0.0588 Baa -0.0054 -2.895 -1.033 -0.966 0.6356 -0.1821 0.7503 3 H(1) Bbb -0.0025 -1.344 -0.480 -0.448 0.7479 0.3866 -0.5397 Bcc 0.0079 4.239 1.512 1.414 -0.1918 0.9041 0.3818 Baa -0.0032 -1.688 -0.602 -0.563 0.4188 0.0282 0.9077 4 H(1) Bbb -0.0022 -1.164 -0.415 -0.388 0.6882 0.6423 -0.3374 Bcc 0.0053 2.852 1.018 0.951 -0.5925 0.7659 0.2496 Baa -0.0314 -4.209 -1.502 -1.404 0.2203 0.7291 0.6480 5 C(13) Bbb -0.0169 -2.262 -0.807 -0.755 -0.5207 0.6497 -0.5539 Bcc 0.0482 6.471 2.309 2.159 0.8248 0.2154 -0.5228 Baa -0.0221 -2.963 -1.057 -0.988 0.1158 0.8291 0.5470 6 C(13) Bbb -0.0150 -2.016 -0.719 -0.672 0.9516 -0.2504 0.1781 Bcc 0.0371 4.979 1.777 1.661 -0.2846 -0.4999 0.8180 Baa -0.0061 -3.269 -1.166 -1.090 -0.6044 0.7435 0.2863 7 H(1) Bbb -0.0027 -1.452 -0.518 -0.484 0.7096 0.6657 -0.2306 Bcc 0.0088 4.721 1.685 1.575 0.3621 -0.0638 0.9300 Baa -0.0059 -3.156 -1.126 -1.053 0.6964 -0.2185 -0.6836 8 H(1) Bbb -0.0016 -0.871 -0.311 -0.291 0.6908 0.4623 0.5560 Bcc 0.0075 4.027 1.437 1.343 -0.1945 0.8594 -0.4728 Baa -0.3223 -43.256 -15.435 -14.429 0.3075 0.7014 0.6430 9 C(13) Bbb -0.3130 -42.001 -14.987 -14.010 0.8372 -0.5206 0.1675 Bcc 0.6353 85.257 30.422 28.439 -0.4522 -0.4868 0.7473 Baa -0.1081 -57.666 -20.577 -19.235 0.0369 0.8084 0.5875 10 H(1) Bbb -0.0960 -51.211 -18.273 -17.082 0.6552 -0.4635 0.5966 Bcc 0.2041 108.877 38.850 36.318 0.7546 0.3629 -0.5468 Baa -0.0136 -1.829 -0.653 -0.610 0.6947 0.0230 0.7189 11 C(13) Bbb -0.0106 -1.417 -0.506 -0.473 0.1699 0.9660 -0.1950 Bcc 0.0242 3.246 1.158 1.083 0.6990 -0.2576 -0.6672 Baa -0.0067 -3.595 -1.283 -1.199 0.7468 -0.2776 0.6044 12 H(1) Bbb -0.0047 -2.502 -0.893 -0.835 0.6316 0.5807 -0.5137 Bcc 0.0114 6.097 2.176 2.034 -0.2084 0.7653 0.6090 Baa -0.0070 -3.729 -1.331 -1.244 0.2819 0.3395 0.8974 13 H(1) Bbb -0.0045 -2.416 -0.862 -0.806 0.5004 0.7460 -0.4394 Bcc 0.0115 6.145 2.193 2.050 0.8186 -0.5729 -0.0404 Baa -0.0058 -3.111 -1.110 -1.038 0.7422 0.0678 0.6667 14 H(1) Bbb -0.0018 -0.956 -0.341 -0.319 0.0898 0.9758 -0.1992 Bcc 0.0076 4.067 1.451 1.357 -0.6641 0.2077 0.7182 Baa -0.0029 -0.393 -0.140 -0.131 -0.0698 0.7988 0.5976 15 C(13) Bbb -0.0016 -0.210 -0.075 -0.070 0.7817 0.4159 -0.4647 Bcc 0.0045 0.603 0.215 0.201 0.6198 -0.4347 0.6534 Baa -0.0029 -1.522 -0.543 -0.508 -0.2446 0.8944 0.3745 16 H(1) Bbb -0.0017 -0.894 -0.319 -0.298 0.7164 0.4270 -0.5518 Bcc 0.0045 2.415 0.862 0.806 0.6535 -0.1334 0.7451 Baa -0.0021 -1.142 -0.407 -0.381 0.0459 0.7615 0.6465 17 H(1) Bbb -0.0013 -0.716 -0.255 -0.239 0.7539 0.3982 -0.5226 Bcc 0.0035 1.858 0.663 0.620 0.6554 -0.5114 0.5558 Baa -0.0024 -1.281 -0.457 -0.427 -0.0854 0.5924 0.8011 18 H(1) Bbb -0.0018 -0.957 -0.341 -0.319 0.5633 0.6919 -0.4515 Bcc 0.0042 2.238 0.799 0.746 0.8218 -0.4127 0.3928 Baa -0.3008 21.764 7.766 7.260 0.5681 0.1202 0.8141 19 O(17) Bbb -0.2233 16.158 5.766 5.390 -0.0055 0.9898 -0.1423 Bcc 0.5241 -37.922 -13.532 -12.650 0.8229 -0.0763 -0.5630 Baa -0.8997 65.099 23.229 21.715 -0.2856 0.9496 -0.1291 20 O(17) Bbb -0.8794 63.634 22.706 21.226 0.5484 0.2724 0.7906 Bcc 1.7791 -128.733 -45.935 -42.941 0.7859 0.1550 -0.5986 Baa -0.0211 -11.257 -4.017 -3.755 -0.3926 0.5845 0.7101 21 H(1) Bbb -0.0055 -2.957 -1.055 -0.986 0.2851 0.8114 -0.5103 Bcc 0.0266 14.214 5.072 4.741 0.8744 -0.0021 0.4852 Baa -0.2511 18.172 6.484 6.062 -0.3963 -0.6068 0.6890 22 O(17) Bbb 0.1040 -7.526 -2.685 -2.510 0.2346 0.6586 0.7150 Bcc 0.1471 -10.646 -3.799 -3.551 0.8876 -0.4450 0.1187 Baa -0.3109 22.500 8.028 7.505 0.6983 -0.6360 -0.3285 23 O(17) Bbb -0.2946 21.316 7.606 7.110 0.5442 0.1735 0.8208 Bcc 0.6055 -43.815 -15.634 -14.615 0.4651 0.7519 -0.4672 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 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 6 0.000215985 0.000324258 0.001286772 2 1 0.000125777 0.003666000 -0.001026816 3 1 0.002236753 0.000353204 0.002539840 4 1 -0.003202451 0.000109360 0.002262593 5 6 -0.000562413 0.006937555 -0.002389491 6 6 0.000762955 0.000066053 -0.001146063 7 1 -0.000396056 -0.001591198 -0.003323779 8 1 0.000711955 0.003316630 -0.001303059 9 6 -0.001160307 -0.004330167 0.001283191 10 1 0.008600950 0.001987077 -0.003738663 11 6 0.000206838 -0.000347615 -0.000457080 12 1 -0.001441326 -0.003410527 -0.001776066 13 1 0.002851587 -0.001890083 0.002234156 14 1 0.002472891 0.000911642 -0.003248770 15 6 -0.001169021 -0.000429467 -0.000523803 16 1 -0.000647478 -0.002635375 -0.002735362 17 1 -0.000015937 0.003106273 -0.002163764 18 1 -0.003689916 0.000125206 0.001279907 19 8 -0.011168685 -0.006012769 -0.007039257 20 8 0.000988478 -0.006076263 0.016208586 21 1 0.010194155 -0.000328172 0.005853785 22 8 -0.008111735 -0.007754893 0.013631321 23 8 0.002197002 0.013903269 -0.015708177 ------------------------------------------------------------------- Cartesian Forces: Max 0.016208586 RMS 0.005026901 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020768833 RMS 0.003995957 Search for a saddle point. Step number 1 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.24698 0.00155 0.00254 0.00260 0.00281 Eigenvalues --- 0.00357 0.00727 0.01349 0.02865 0.03359 Eigenvalues --- 0.03648 0.04120 0.04322 0.04383 0.04467 Eigenvalues --- 0.04524 0.04691 0.05515 0.05633 0.07115 Eigenvalues --- 0.07518 0.07621 0.08981 0.10582 0.11442 Eigenvalues --- 0.12004 0.12111 0.12434 0.12757 0.13861 Eigenvalues --- 0.14241 0.14648 0.14863 0.15487 0.17158 Eigenvalues --- 0.19013 0.19530 0.20069 0.21482 0.22777 Eigenvalues --- 0.23567 0.25517 0.26678 0.27690 0.28440 Eigenvalues --- 0.29289 0.31184 0.32351 0.32647 0.33007 Eigenvalues --- 0.33094 0.33176 0.33224 0.33357 0.33389 Eigenvalues --- 0.33666 0.33758 0.34540 0.38347 0.49032 Eigenvalues --- 0.58552 0.72178 1.31922 Eigenvectors required to have negative eigenvalues: R13 R20 R22 R12 A15 1 -0.91355 0.17918 0.13508 -0.12416 0.12111 A34 A11 A18 D33 D43 1 0.07976 0.07478 -0.06835 0.06329 0.05935 RFO step: Lambda0=2.671852348D-05 Lambda=-6.90107284D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03912396 RMS(Int)= 0.00229454 Iteration 2 RMS(Cart)= 0.00216824 RMS(Int)= 0.00003256 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00003252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07113 -0.00376 0.00000 -0.01118 -0.01118 2.05995 R2 2.06157 -0.00330 0.00000 -0.00956 -0.00956 2.05201 R3 2.07003 -0.00389 0.00000 -0.01100 -0.01100 2.05903 R4 2.89153 -0.00675 0.00000 -0.01660 -0.01660 2.87493 R5 2.95467 -0.00922 0.00000 -0.02314 -0.02314 2.93153 R6 2.88869 -0.00686 0.00000 -0.01922 -0.01922 2.86947 R7 2.74867 -0.01151 0.00000 -0.03708 -0.03708 2.71159 R8 2.06926 -0.00368 0.00000 -0.01013 -0.01013 2.05913 R9 2.07479 -0.00361 0.00000 -0.01051 -0.01051 2.06428 R10 2.87445 -0.00763 0.00000 -0.02552 -0.02552 2.84893 R11 2.85840 -0.00705 0.00000 -0.02044 -0.02044 2.83795 R12 2.61403 -0.00801 0.00000 0.02515 0.02515 2.63917 R13 2.25816 -0.00955 0.00000 -0.03805 -0.03805 2.22011 R14 2.06962 -0.00400 0.00000 -0.01144 -0.01144 2.05818 R15 2.06902 -0.00404 0.00000 -0.01091 -0.01091 2.05811 R16 2.07774 -0.00409 0.00000 -0.01142 -0.01142 2.06632 R17 2.06964 -0.00380 0.00000 -0.01071 -0.01071 2.05893 R18 2.07011 -0.00375 0.00000 -0.01111 -0.01111 2.05899 R19 2.06915 -0.00385 0.00000 -0.01088 -0.01088 2.05828 R20 2.65565 -0.01616 0.00000 -0.04606 -0.04606 2.60960 R21 1.84143 -0.01173 0.00000 -0.02475 -0.02475 1.81667 R22 2.87816 -0.02077 0.00000 -0.18082 -0.18082 2.69734 A1 1.88774 0.00073 0.00000 0.00265 0.00264 1.89038 A2 1.89466 0.00055 0.00000 0.00242 0.00242 1.89708 A3 1.91008 -0.00054 0.00000 -0.00246 -0.00246 1.90762 A4 1.89875 0.00070 0.00000 0.00195 0.00194 1.90070 A5 1.95666 -0.00098 0.00000 -0.00335 -0.00336 1.95330 A6 1.91480 -0.00040 0.00000 -0.00095 -0.00096 1.91384 A7 1.97434 -0.00061 0.00000 -0.00728 -0.00732 1.96702 A8 1.94921 -0.00018 0.00000 -0.00412 -0.00418 1.94503 A9 1.94772 0.00052 0.00000 0.00350 0.00352 1.95124 A10 1.93378 0.00076 0.00000 -0.00394 -0.00400 1.92978 A11 1.84195 -0.00091 0.00000 0.00526 0.00528 1.84723 A12 1.80693 0.00050 0.00000 0.00853 0.00854 1.81547 A13 1.88086 0.00107 0.00000 0.00029 0.00026 1.88112 A14 1.89693 0.00174 0.00000 0.00332 0.00335 1.90028 A15 1.99554 -0.00499 0.00000 -0.01160 -0.01160 1.98394 A16 1.88792 -0.00038 0.00000 0.00014 0.00013 1.88805 A17 1.90571 0.00158 0.00000 -0.00052 -0.00056 1.90515 A18 1.89427 0.00115 0.00000 0.00878 0.00879 1.90306 A19 2.06250 -0.00041 0.00000 -0.00052 -0.00069 2.06181 A20 2.00809 0.00064 0.00000 -0.00588 -0.00605 2.00203 A21 2.01809 -0.00032 0.00000 -0.01216 -0.01228 2.00581 A22 1.93034 -0.00101 0.00000 -0.00919 -0.00920 1.92115 A23 1.93114 -0.00041 0.00000 -0.00055 -0.00056 1.93058 A24 1.92676 -0.00096 0.00000 0.00375 0.00375 1.93050 A25 1.89772 0.00080 0.00000 0.00052 0.00050 1.89823 A26 1.88544 0.00091 0.00000 0.00120 0.00120 1.88664 A27 1.89125 0.00076 0.00000 0.00454 0.00453 1.89578 A28 1.93589 -0.00067 0.00000 -0.00349 -0.00350 1.93239 A29 1.91798 -0.00048 0.00000 -0.00187 -0.00188 1.91611 A30 1.92894 -0.00067 0.00000 -0.00211 -0.00212 1.92682 A31 1.89344 0.00059 0.00000 0.00241 0.00240 1.89584 A32 1.89459 0.00072 0.00000 0.00289 0.00289 1.89748 A33 1.89201 0.00058 0.00000 0.00245 0.00245 1.89446 A34 1.91804 -0.00529 0.00000 0.00168 0.00168 1.91972 A35 1.75769 -0.00191 0.00000 -0.00072 -0.00072 1.75697 A36 1.88813 -0.00482 0.00000 -0.00336 -0.00336 1.88478 A37 1.71455 -0.00113 0.00000 0.04182 0.04182 1.75637 D1 -1.17134 -0.00047 0.00000 0.00807 0.00806 -1.16329 D2 1.02461 -0.00008 0.00000 -0.00640 -0.00639 1.01822 D3 3.03783 0.00076 0.00000 0.00384 0.00384 3.04167 D4 0.92317 -0.00054 0.00000 0.00759 0.00758 0.93075 D5 3.11912 -0.00015 0.00000 -0.00688 -0.00687 3.11225 D6 -1.15084 0.00068 0.00000 0.00336 0.00336 -1.14748 D7 3.03478 -0.00057 0.00000 0.00718 0.00717 3.04195 D8 -1.05245 -0.00019 0.00000 -0.00729 -0.00728 -1.05974 D9 0.96078 0.00065 0.00000 0.00294 0.00294 0.96372 D10 2.89583 0.00072 0.00000 0.00072 0.00073 2.89656 D11 0.85375 -0.00034 0.00000 -0.00137 -0.00136 0.85239 D12 -1.26535 0.00025 0.00000 -0.00732 -0.00730 -1.27265 D13 0.69165 0.00083 0.00000 0.01514 0.01512 0.70677 D14 -1.35044 -0.00023 0.00000 0.01305 0.01304 -1.33740 D15 2.81365 0.00036 0.00000 0.00710 0.00709 2.82074 D16 -1.25314 0.00038 0.00000 0.00429 0.00429 -1.24885 D17 2.98797 -0.00068 0.00000 0.00220 0.00220 2.99017 D18 0.86887 -0.00008 0.00000 -0.00375 -0.00374 0.86513 D19 3.02511 0.00039 0.00000 0.00591 0.00591 3.03102 D20 -1.16449 0.00038 0.00000 0.00546 0.00546 -1.15903 D21 0.92291 0.00037 0.00000 0.00598 0.00597 0.92888 D22 -1.03998 0.00003 0.00000 -0.01004 -0.01004 -1.05001 D23 1.05360 0.00002 0.00000 -0.01049 -0.01048 1.04312 D24 3.14100 0.00001 0.00000 -0.00997 -0.00997 3.13103 D25 0.92719 -0.00044 0.00000 -0.00128 -0.00128 0.92592 D26 3.02077 -0.00045 0.00000 -0.00173 -0.00173 3.01905 D27 -1.17501 -0.00046 0.00000 -0.00121 -0.00121 -1.17623 D28 0.95596 0.00065 0.00000 -0.00475 -0.00475 0.95120 D29 -1.19528 0.00169 0.00000 -0.00133 -0.00132 -1.19660 D30 3.05489 0.00100 0.00000 -0.00276 -0.00276 3.05213 D31 -2.33129 0.00030 0.00000 -0.00872 -0.00876 -2.34005 D32 1.46703 0.00053 0.00000 0.02324 0.02323 1.49026 D33 -0.22300 -0.00053 0.00000 -0.01656 -0.01657 -0.23957 D34 -2.70787 -0.00030 0.00000 0.01540 0.01542 -2.69245 D35 1.83133 0.00056 0.00000 -0.01169 -0.01169 1.81964 D36 -0.65353 0.00079 0.00000 0.02027 0.02030 -0.63323 D37 0.95523 -0.00012 0.00000 0.01354 0.01350 0.96874 D38 3.05918 -0.00006 0.00000 0.00778 0.00776 3.06694 D39 -1.13051 0.00000 0.00000 0.01552 0.01550 -1.11501 D40 -2.84675 0.00000 0.00000 -0.01627 -0.01626 -2.86301 D41 -0.74281 0.00006 0.00000 -0.02204 -0.02201 -0.76482 D42 1.35069 0.00012 0.00000 -0.01429 -0.01426 1.33643 D43 1.26676 -0.00013 0.00000 -0.00732 -0.00724 1.25952 D44 -1.23517 0.00014 0.00000 0.01940 0.01932 -1.21584 D45 0.90803 -0.00001 0.00000 0.00674 0.00674 0.91476 D46 2.27110 -0.00094 0.00000 -0.15721 -0.15721 2.11389 Item Value Threshold Converged? Maximum Force 0.020769 0.000450 NO RMS Force 0.003996 0.000300 NO Maximum Displacement 0.221623 0.001800 NO RMS Displacement 0.039232 0.001200 NO Predicted change in Energy=-3.694324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431484 -1.306121 -0.910748 2 1 0 1.376531 -2.295361 -0.456154 3 1 0 0.603077 -1.203315 -1.605227 4 1 0 2.367221 -1.227200 -1.463357 5 6 0 1.391437 -0.247912 0.181537 6 6 0 0.029270 -0.203578 0.922530 7 1 0 0.163199 0.384287 1.830169 8 1 0 -0.248628 -1.219461 1.212397 9 6 0 -1.085620 0.396715 0.104301 10 1 0 -0.324332 1.054462 -0.806277 11 6 0 -1.980156 1.408676 0.760872 12 1 0 -1.385412 2.225907 1.166635 13 1 0 -2.690716 1.815540 0.042738 14 1 0 -2.537642 0.953111 1.583854 15 6 0 2.530599 -0.426571 1.169518 16 1 0 2.557570 0.398932 1.880090 17 1 0 2.397679 -1.356560 1.721441 18 1 0 3.484578 -0.468036 0.645545 19 8 0 1.593037 1.070934 -0.346644 20 8 0 0.680875 1.321078 -1.352817 21 1 0 -3.406207 -1.199660 -0.303622 22 8 0 -1.736596 -0.502006 -0.743637 23 8 0 -2.533550 -1.369892 0.061982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090079 0.000000 3 H 1.085876 1.763849 0.000000 4 H 1.089592 1.771128 1.770001 0.000000 5 C 1.521347 2.144509 2.174128 2.148682 0.000000 6 C 2.557873 2.844545 2.778180 3.493748 1.551301 7 H 3.461019 3.725582 3.809977 4.278074 2.150868 8 H 2.708880 2.565690 2.943581 3.741977 2.167116 9 C 3.204026 3.691011 2.886915 4.125138 2.560726 10 H 2.943833 3.773173 2.568261 3.589177 2.369771 11 C 4.669445 5.144743 4.369670 5.549300 3.800994 12 H 4.972488 5.541086 4.837031 5.737862 3.847218 13 H 5.257987 5.804386 4.762179 6.091742 4.576141 14 H 5.203953 5.480415 4.968353 6.172271 4.341268 15 C 2.511806 2.732592 3.466682 2.756761 1.518459 16 H 3.458909 3.756607 4.305191 3.722791 2.159481 17 H 2.804371 2.581862 3.782962 3.187570 2.147773 18 H 2.709175 2.999453 3.729565 2.504453 2.155226 19 O 2.448408 3.375027 2.781413 2.669799 1.434912 20 O 2.767853 3.790326 2.538173 3.057728 2.306701 21 H 4.876801 4.909013 4.215276 5.888821 4.915139 22 O 3.272805 3.604210 2.590028 4.229092 3.271865 23 O 4.083106 4.051380 3.556088 5.134645 4.083950 6 7 8 9 10 6 C 0.000000 7 H 1.089647 0.000000 8 H 1.092368 1.767272 0.000000 9 C 1.507591 2.130335 2.130835 0.000000 10 H 2.167134 2.763633 3.041628 1.356961 0.000000 11 C 2.581335 2.605138 3.179492 1.501781 2.307201 12 H 2.821933 2.496005 3.628351 2.136440 2.527955 13 H 3.499885 3.658993 4.067324 2.143172 2.626755 14 H 2.892113 2.771060 3.177677 2.146398 3.259101 15 C 2.523366 2.588152 2.890435 3.858695 3.774633 16 H 2.769880 2.394935 3.307530 4.052933 3.993951 17 H 2.752633 2.834656 2.698308 4.221669 4.428513 18 H 3.476465 3.627857 3.850037 4.682675 4.351273 19 O 2.383390 2.693406 3.326897 2.798772 1.971760 20 O 2.815381 3.358120 3.728088 2.469443 1.174833 21 H 3.781287 4.450013 3.502715 2.846039 3.851192 22 O 2.446111 3.319521 2.560247 1.396591 2.102619 23 O 2.944296 3.670979 2.562606 2.284555 3.392935 11 12 13 14 15 11 C 0.000000 12 H 1.089142 0.000000 13 H 1.089105 1.770695 0.000000 14 H 1.093448 1.766837 1.772640 0.000000 15 C 4.886925 4.729777 5.792998 5.268991 0.000000 16 H 4.781547 4.403858 5.738218 5.133814 1.089539 17 H 5.266372 5.239624 6.226719 5.450771 1.089572 18 H 5.779158 5.589782 6.611532 6.258371 1.089193 19 O 3.756111 3.534846 4.365386 4.561054 2.328152 20 O 3.399477 3.381701 3.682349 4.372447 3.583006 21 H 3.157560 4.240257 3.118225 2.991889 6.165507 22 O 2.444090 3.348728 2.626738 2.859415 4.677051 23 O 2.918070 3.932970 3.189366 2.777131 5.268975 16 17 18 19 20 16 H 0.000000 17 H 1.769883 0.000000 18 H 1.770616 1.768722 0.000000 19 O 2.517987 3.288944 2.632640 0.000000 20 O 3.850198 4.423599 3.880094 1.380940 0.000000 21 H 6.549101 6.149032 6.994220 5.490891 4.915198 22 O 5.112289 4.888671 5.402929 3.703809 3.088511 23 O 5.688036 5.202980 6.113244 4.811790 4.424422 21 22 23 21 H 0.000000 22 O 1.862239 0.000000 23 O 0.961341 1.427370 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 6 0 1.427523 -1.308897 -0.900039 2 1 0 1.377437 -2.293252 -0.434413 3 1 0 0.595709 -1.216019 -1.591839 4 1 0 2.360535 -1.233408 -1.457712 5 6 0 1.389376 -0.238913 0.180783 6 6 0 0.030437 -0.190288 0.927413 7 1 0 0.166774 0.407848 1.827955 8 1 0 -0.243256 -1.203712 1.229625 9 6 0 -1.089832 0.397887 0.107731 10 1 0 -0.334528 1.047759 -0.813423 11 6 0 -1.984285 1.414463 0.757247 12 1 0 -1.390053 2.237750 1.151353 13 1 0 -2.699227 1.811451 0.037937 14 1 0 -2.536759 0.966373 1.587679 15 6 0 2.533478 -0.403556 1.165485 16 1 0 2.561293 0.429747 1.866861 17 1 0 2.405696 -1.327818 1.728139 18 1 0 3.485203 -0.448080 0.637679 19 8 0 1.584835 1.074632 -0.362692 20 8 0 0.667445 1.311192 -1.367396 21 1 0 -3.407670 -1.209352 -0.272195 22 8 0 -1.742053 -0.511880 -0.727373 23 8 0 -2.532894 -1.373127 0.091290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9561340 0.9178660 0.8432500 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 617.1226061200 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 = 617.1070388006 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.71D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts30.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004626 -0.000730 -0.002554 Ang= 0.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7631 S= 0.5065 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) = -537.143215801 A.U. after 15 cycles NFock= 15 Conv=0.88D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7591, after 0.7501 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 6 -0.000064763 -0.000155240 -0.000006682 2 1 -0.000020502 0.000028759 -0.000001243 3 1 0.000020454 0.000004669 0.000019028 4 1 -0.000002356 0.000007092 0.000025615 5 6 0.000240270 0.000103785 -0.000009662 6 6 0.000090250 -0.000250418 0.000099171 7 1 -0.000025868 0.000060795 -0.000052454 8 1 -0.000088962 0.000051608 -0.000073559 9 6 -0.001687726 -0.001485609 -0.001186106 10 1 0.001348858 0.000657990 -0.001421334 11 6 -0.000142811 0.000152973 -0.000117093 12 1 -0.000017264 -0.000021669 0.000035611 13 1 0.000037295 0.000030244 -0.000004856 14 1 0.000099475 -0.000080845 -0.000011105 15 6 0.000028032 -0.000184806 0.000108678 16 1 0.000001386 0.000006045 -0.000026918 17 1 -0.000014608 0.000027681 0.000002162 18 1 -0.000027144 -0.000014602 -0.000005959 19 8 0.000729857 0.000160415 0.000542044 20 8 -0.001573890 -0.000004024 -0.000020065 21 1 -0.000915721 0.000019829 0.000761480 22 8 0.009279561 0.009078469 -0.004390777 23 8 -0.007293822 -0.008193141 0.005734023 ------------------------------------------------------------------- Cartesian Forces: Max 0.009279561 RMS 0.002274079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013219552 RMS 0.001441544 Search for a saddle point. Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.24324 -0.00511 0.00155 0.00254 0.00265 Eigenvalues --- 0.00357 0.00729 0.01351 0.02855 0.03351 Eigenvalues --- 0.03637 0.04137 0.04322 0.04386 0.04468 Eigenvalues --- 0.04523 0.04691 0.05530 0.05633 0.07115 Eigenvalues --- 0.07558 0.07627 0.10524 0.11439 0.11875 Eigenvalues --- 0.12111 0.12366 0.12442 0.13086 0.14045 Eigenvalues --- 0.14283 0.14676 0.14874 0.15487 0.17163 Eigenvalues --- 0.19009 0.19581 0.21239 0.21514 0.22776 Eigenvalues --- 0.23554 0.25487 0.27145 0.27686 0.28520 Eigenvalues --- 0.29247 0.31221 0.32350 0.32653 0.33007 Eigenvalues --- 0.33093 0.33176 0.33227 0.33356 0.33384 Eigenvalues --- 0.33656 0.33750 0.34538 0.38800 0.49047 Eigenvalues --- 0.58551 0.72177 1.32199 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 R22 1 -0.92223 0.17662 0.11901 -0.11402 0.09096 A34 A11 A18 D33 D43 1 0.07898 0.07561 -0.06672 0.06075 0.05876 RFO step: Lambda0=8.851810306D-05 Lambda=-5.56747421D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03550420 RMS(Int)= 0.05349839 Iteration 2 RMS(Cart)= 0.03221533 RMS(Int)= 0.03409981 Iteration 3 RMS(Cart)= 0.03254836 RMS(Int)= 0.01481719 Iteration 4 RMS(Cart)= 0.02446719 RMS(Int)= 0.00189193 Iteration 5 RMS(Cart)= 0.00182422 RMS(Int)= 0.00002712 Iteration 6 RMS(Cart)= 0.00000557 RMS(Int)= 0.00002692 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05995 -0.00003 0.00000 -0.00181 -0.00181 2.05814 R2 2.05201 -0.00003 0.00000 -0.00114 -0.00114 2.05086 R3 2.05903 -0.00001 0.00000 -0.00107 -0.00107 2.05796 R4 2.87493 0.00005 0.00000 -0.00064 -0.00064 2.87429 R5 2.93153 0.00095 0.00000 -0.00052 -0.00052 2.93101 R6 2.86947 0.00006 0.00000 -0.00237 -0.00237 2.86710 R7 2.71159 0.00115 0.00000 -0.00286 -0.00286 2.70873 R8 2.05913 -0.00001 0.00000 -0.00081 -0.00081 2.05832 R9 2.06428 -0.00004 0.00000 -0.00327 -0.00327 2.06100 R10 2.84893 -0.00017 0.00000 0.00132 0.00132 2.85026 R11 2.83795 0.00003 0.00000 0.00279 0.00279 2.84075 R12 2.63917 -0.00236 0.00000 -0.01505 -0.01505 2.62413 R13 2.22011 -0.00196 0.00000 0.03665 0.03665 2.25676 R14 2.05818 -0.00001 0.00000 -0.00129 -0.00129 2.05689 R15 2.05811 -0.00001 0.00000 -0.00025 -0.00025 2.05786 R16 2.06632 -0.00003 0.00000 -0.00151 -0.00151 2.06481 R17 2.05893 -0.00001 0.00000 -0.00098 -0.00098 2.05795 R18 2.05899 -0.00002 0.00000 -0.00169 -0.00169 2.05730 R19 2.05828 -0.00002 0.00000 -0.00117 -0.00117 2.05711 R20 2.60960 0.00132 0.00000 -0.01402 -0.01402 2.59558 R21 1.81667 0.00055 0.00000 0.00188 0.00188 1.81855 R22 2.69734 0.01322 0.00000 0.08335 0.08335 2.78068 A1 1.89038 0.00000 0.00000 -0.00092 -0.00092 1.88946 A2 1.89708 0.00002 0.00000 0.00083 0.00083 1.89792 A3 1.90762 -0.00001 0.00000 -0.00318 -0.00318 1.90444 A4 1.90070 0.00002 0.00000 0.00058 0.00058 1.90127 A5 1.95330 0.00000 0.00000 0.00149 0.00149 1.95479 A6 1.91384 -0.00002 0.00000 0.00119 0.00119 1.91503 A7 1.96702 -0.00005 0.00000 -0.00683 -0.00684 1.96018 A8 1.94503 0.00037 0.00000 -0.00327 -0.00332 1.94171 A9 1.95124 -0.00030 0.00000 0.00549 0.00549 1.95673 A10 1.92978 -0.00070 0.00000 -0.00181 -0.00184 1.92793 A11 1.84723 0.00102 0.00000 -0.00223 -0.00221 1.84501 A12 1.81547 -0.00035 0.00000 0.01008 0.01008 1.82555 A13 1.88112 -0.00057 0.00000 -0.00246 -0.00247 1.87865 A14 1.90028 -0.00049 0.00000 0.00419 0.00420 1.90448 A15 1.98394 0.00203 0.00000 -0.00620 -0.00620 1.97774 A16 1.88805 0.00029 0.00000 0.00330 0.00330 1.89136 A17 1.90515 -0.00052 0.00000 0.00024 0.00022 1.90537 A18 1.90306 -0.00080 0.00000 0.00133 0.00134 1.90440 A19 2.06181 0.00009 0.00000 -0.01269 -0.01280 2.04902 A20 2.00203 0.00003 0.00000 -0.00194 -0.00210 1.99993 A21 2.00581 -0.00010 0.00000 -0.00273 -0.00288 2.00293 A22 1.92115 0.00004 0.00000 0.00089 0.00089 1.92203 A23 1.93058 0.00004 0.00000 0.00261 0.00261 1.93319 A24 1.93050 -0.00018 0.00000 -0.00403 -0.00404 1.92647 A25 1.89823 -0.00001 0.00000 -0.00507 -0.00507 1.89315 A26 1.88664 0.00002 0.00000 -0.00386 -0.00387 1.88278 A27 1.89578 0.00009 0.00000 0.00939 0.00939 1.90517 A28 1.93239 -0.00002 0.00000 0.00001 0.00001 1.93240 A29 1.91611 0.00000 0.00000 -0.00284 -0.00284 1.91326 A30 1.92682 -0.00002 0.00000 0.00119 0.00119 1.92802 A31 1.89584 0.00001 0.00000 0.00014 0.00014 1.89598 A32 1.89748 0.00002 0.00000 0.00065 0.00065 1.89813 A33 1.89446 0.00001 0.00000 0.00088 0.00089 1.89534 A34 1.91972 0.00269 0.00000 0.00087 0.00087 1.92059 A35 1.75697 0.00142 0.00000 0.00681 0.00681 1.76378 A36 1.88478 0.00203 0.00000 0.02506 0.02506 1.90983 A37 1.75637 0.00153 0.00000 0.02187 0.02187 1.77824 D1 -1.16329 0.00059 0.00000 0.00731 0.00730 -1.15599 D2 1.01822 -0.00009 0.00000 -0.00294 -0.00293 1.01528 D3 3.04167 -0.00047 0.00000 0.01103 0.01104 3.05271 D4 0.93075 0.00059 0.00000 0.00498 0.00497 0.93571 D5 3.11225 -0.00009 0.00000 -0.00527 -0.00526 3.10699 D6 -1.14748 -0.00048 0.00000 0.00870 0.00871 -1.13877 D7 3.04195 0.00059 0.00000 0.00750 0.00749 3.04944 D8 -1.05974 -0.00009 0.00000 -0.00275 -0.00274 -1.06247 D9 0.96372 -0.00047 0.00000 0.01123 0.01123 0.97495 D10 2.89656 -0.00020 0.00000 0.00487 0.00486 2.90142 D11 0.85239 0.00003 0.00000 0.00006 0.00006 0.85245 D12 -1.27265 0.00004 0.00000 -0.00052 -0.00052 -1.27316 D13 0.70677 -0.00011 0.00000 0.01579 0.01578 0.72255 D14 -1.33740 0.00012 0.00000 0.01098 0.01098 -1.32642 D15 2.82074 0.00014 0.00000 0.01040 0.01040 2.83115 D16 -1.24885 0.00009 0.00000 0.00606 0.00606 -1.24279 D17 2.99017 0.00032 0.00000 0.00125 0.00126 2.99143 D18 0.86513 0.00033 0.00000 0.00067 0.00068 0.86581 D19 3.03102 -0.00003 0.00000 -0.00140 -0.00140 3.02962 D20 -1.15903 -0.00003 0.00000 -0.00304 -0.00304 -1.16208 D21 0.92888 -0.00003 0.00000 -0.00300 -0.00300 0.92588 D22 -1.05001 -0.00035 0.00000 -0.01419 -0.01419 -1.06420 D23 1.04312 -0.00035 0.00000 -0.01583 -0.01583 1.02728 D24 3.13103 -0.00035 0.00000 -0.01579 -0.01579 3.11524 D25 0.92592 0.00034 0.00000 -0.01234 -0.01234 0.91358 D26 3.01905 0.00034 0.00000 -0.01399 -0.01398 3.00506 D27 -1.17623 0.00034 0.00000 -0.01395 -0.01394 -1.19017 D28 0.95120 -0.00069 0.00000 -0.01678 -0.01680 0.93440 D29 -1.19660 -0.00112 0.00000 -0.01018 -0.01018 -1.20678 D30 3.05213 -0.00061 0.00000 -0.01167 -0.01164 3.04049 D31 -2.34005 -0.00001 0.00000 0.00139 0.00141 -2.33864 D32 1.49026 0.00001 0.00000 0.02639 0.02637 1.51664 D33 -0.23957 0.00023 0.00000 -0.00566 -0.00564 -0.24521 D34 -2.69245 0.00025 0.00000 0.01934 0.01932 -2.67312 D35 1.81964 -0.00018 0.00000 -0.00077 -0.00075 1.81889 D36 -0.63323 -0.00016 0.00000 0.02423 0.02421 -0.60902 D37 0.96874 -0.00006 0.00000 0.00432 0.00430 0.97304 D38 3.06694 -0.00002 0.00000 0.00025 0.00023 3.06716 D39 -1.11501 0.00000 0.00000 0.01109 0.01107 -1.10394 D40 -2.86301 -0.00004 0.00000 -0.02044 -0.02041 -2.88343 D41 -0.76482 0.00001 0.00000 -0.02452 -0.02449 -0.78931 D42 1.33643 0.00003 0.00000 -0.01367 -0.01365 1.32278 D43 1.25952 0.00009 0.00000 -0.00464 -0.00468 1.25485 D44 -1.21584 0.00003 0.00000 0.02358 0.02362 -1.19223 D45 0.91476 0.00015 0.00000 -0.00837 -0.00837 0.90639 D46 2.11389 -0.00114 0.00000 -0.74313 -0.74313 1.37076 Item Value Threshold Converged? Maximum Force 0.013220 0.000450 NO RMS Force 0.001442 0.000300 NO Maximum Displacement 0.889561 0.001800 NO RMS Displacement 0.115740 0.001200 NO Predicted change in Energy=-2.999388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464648 -1.284095 -0.925864 2 1 0 1.403828 -2.277125 -0.482720 3 1 0 0.651550 -1.178689 -1.636901 4 1 0 2.411633 -1.194975 -1.456196 5 6 0 1.394662 -0.240643 0.178572 6 6 0 0.016036 -0.226919 0.889121 7 1 0 0.122414 0.353344 1.804750 8 1 0 -0.256919 -1.247781 1.158978 9 6 0 -1.083190 0.372277 0.047928 10 1 0 -0.329654 1.030833 -0.838656 11 6 0 -1.997985 1.364670 0.709814 12 1 0 -1.418388 2.179626 1.139528 13 1 0 -2.699833 1.782736 -0.010248 14 1 0 -2.556032 0.887077 1.518749 15 6 0 2.510130 -0.433429 1.188759 16 1 0 2.521027 0.381647 1.910907 17 1 0 2.361238 -1.369953 1.723526 18 1 0 3.475670 -0.469726 0.687352 19 8 0 1.586529 1.088688 -0.322125 20 8 0 0.706600 1.337197 -1.347078 21 1 0 -3.330698 -0.888485 0.167113 22 8 0 -1.716239 -0.526158 -0.800806 23 8 0 -2.559328 -1.436147 -0.009378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089121 0.000000 3 H 1.085271 1.761992 0.000000 4 H 1.089025 1.770417 1.769411 0.000000 5 C 1.521010 2.141179 2.174417 2.148825 0.000000 6 C 2.551523 2.830417 2.773182 3.489489 1.551024 7 H 3.455294 3.714015 3.804218 4.274528 2.148462 8 H 2.704012 2.552019 2.940584 3.736722 2.168696 9 C 3.191131 3.672352 2.872885 4.114907 2.555873 10 H 2.930191 3.751565 2.545967 3.584723 2.371639 11 C 4.656311 5.124172 4.358415 5.539686 3.790686 12 H 4.957328 5.518987 4.824052 5.726672 3.833326 13 H 5.252305 5.791868 4.758972 6.089715 4.571062 14 H 5.182277 5.449637 4.951172 6.153287 4.321552 15 C 2.507648 2.723410 3.463248 2.754168 1.517205 16 H 3.455127 3.747886 4.303085 3.719554 2.157991 17 H 2.798305 2.570431 3.775193 3.184931 2.143943 18 H 2.703678 2.988025 3.725646 2.500591 2.154514 19 O 2.451420 3.374592 2.782773 2.679932 1.433399 20 O 2.761020 3.781079 2.533123 3.054659 2.300134 21 H 4.934212 4.976578 4.381436 5.975235 4.769576 22 O 3.272331 3.591919 2.594471 4.232752 3.273898 23 O 4.129824 4.078958 3.608996 5.182847 4.135044 6 7 8 9 10 6 C 0.000000 7 H 1.089219 0.000000 8 H 1.090636 1.767630 0.000000 9 C 1.508290 2.130789 2.131136 0.000000 10 H 2.164869 2.766036 3.031157 1.336991 0.000000 11 C 2.573245 2.591864 3.171429 1.503259 2.300551 12 H 2.812780 2.480301 3.618909 2.137863 2.533432 13 H 3.496216 3.647254 4.064351 2.146233 2.620948 14 H 2.872796 2.746041 3.158002 2.144201 3.245733 15 C 2.520502 2.588367 2.884548 3.855204 3.784025 16 H 2.772973 2.401128 3.307177 4.057235 4.013468 17 H 2.739111 2.826426 2.681116 4.207977 4.423737 18 H 3.474008 3.629097 3.841877 4.679854 4.365875 19 O 2.379997 2.684764 3.324313 2.788832 1.985425 20 O 2.814946 3.353097 3.727036 2.465859 1.194225 21 H 3.487061 4.018454 3.249770 2.579732 3.701570 22 O 2.438479 3.308035 2.547766 1.388628 2.085251 23 O 2.983628 3.699335 2.588750 2.335094 3.427118 11 12 13 14 15 11 C 0.000000 12 H 1.088458 0.000000 13 H 1.088971 1.766808 0.000000 14 H 1.092651 1.763158 1.777840 0.000000 15 C 4.877053 4.718446 5.787290 5.245820 0.000000 16 H 4.778120 4.398493 5.736835 5.117204 1.089020 17 H 5.244864 5.217867 6.209659 5.414394 1.088678 18 H 5.772903 5.583487 6.610376 6.238074 1.088575 19 O 3.740295 3.515124 4.353375 4.537651 2.335091 20 O 3.397991 3.377642 3.686382 4.365815 3.580266 21 H 2.673453 3.743771 2.750430 2.362127 5.946940 22 O 2.436511 3.342885 2.631242 2.843031 4.672169 23 O 2.945661 3.961760 3.221948 2.780747 5.304750 16 17 18 19 20 16 H 0.000000 17 H 1.768826 0.000000 18 H 1.770103 1.768056 0.000000 19 O 2.521829 3.290862 2.648877 0.000000 20 O 3.849634 4.415324 3.882219 1.373521 0.000000 21 H 6.236725 5.920503 6.839053 5.322376 4.852443 22 O 5.111940 4.869298 5.401270 3.707445 3.104940 23 O 5.727293 5.217212 6.151472 4.864230 4.488559 21 22 23 21 H 0.000000 22 O 1.916931 0.000000 23 O 0.962338 1.471474 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 6 0 1.438856 -1.267101 -0.946535 2 1 0 1.374502 -2.267692 -0.521259 3 1 0 0.618503 -1.141476 -1.645857 4 1 0 2.380358 -1.176160 -1.486239 5 6 0 1.390846 -0.243934 0.177874 6 6 0 0.020745 -0.231741 0.904751 7 1 0 0.142833 0.330362 1.829701 8 1 0 -0.257979 -1.255107 1.158764 9 6 0 -1.082897 0.392445 0.087865 10 1 0 -0.333982 1.061018 -0.795131 11 6 0 -1.981218 1.380052 0.778835 12 1 0 -1.389554 2.181851 1.216778 13 1 0 -2.687701 1.817490 0.074997 14 1 0 -2.533983 0.892189 1.585263 15 6 0 2.516250 -0.465097 1.171083 16 1 0 2.542673 0.336204 1.908093 17 1 0 2.365393 -1.410157 1.690049 18 1 0 3.475543 -0.500245 0.657745 19 8 0 1.588509 1.092846 -0.300228 20 8 0 0.698935 1.367986 -1.309940 21 1 0 -3.339816 -0.851100 0.210046 22 8 0 -1.733607 -0.484519 -0.769922 23 8 0 -2.575372 -1.401927 0.014317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9561740 0.9152576 0.8390109 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 616.6516153357 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 = 616.6358093517 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.71D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts30.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 -0.018905 0.002745 0.002317 Ang= -2.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5046 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) = -537.141932169 A.U. after 18 cycles NFock= 18 Conv=0.82D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7600, after 0.7501 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 6 0.000149096 0.000644559 -0.000496696 2 1 0.000053528 -0.000413408 0.000123840 3 1 -0.000238326 -0.000039354 -0.000285217 4 1 0.000332432 -0.000023854 -0.000258051 5 6 -0.000757533 -0.003313540 0.000899441 6 6 0.000747437 0.002329141 0.000273287 7 1 0.000241231 -0.000117817 0.000620176 8 1 -0.000318870 -0.000513505 -0.000216281 9 6 0.001837571 -0.002912974 0.000403228 10 1 -0.003282250 -0.001345398 0.002462089 11 6 0.000628361 0.001395682 -0.001443771 12 1 -0.000065826 0.000029058 0.000525258 13 1 -0.000504770 -0.000186352 -0.000106457 14 1 -0.000574228 0.000601403 0.001457320 15 6 0.000330136 0.001046022 -0.000167538 16 1 0.000099471 0.000243922 0.000337098 17 1 0.000021847 -0.000355025 0.000236873 18 1 0.000423522 -0.000022001 -0.000091170 19 8 0.000869003 0.000872770 0.000225757 20 8 0.002110332 0.001150324 -0.002238147 21 1 -0.001937013 0.000661497 -0.002738617 22 8 -0.009623713 -0.004541405 0.003466364 23 8 0.009458563 0.004810256 -0.002988785 ------------------------------------------------------------------- Cartesian Forces: Max 0.009623713 RMS 0.002192196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010775496 RMS 0.001446281 Search for a saddle point. Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.24183 0.00155 0.00253 0.00261 0.00356 Eigenvalues --- 0.00671 0.00748 0.01351 0.02864 0.03378 Eigenvalues --- 0.03644 0.04138 0.04322 0.04386 0.04468 Eigenvalues --- 0.04523 0.04692 0.05530 0.05636 0.07115 Eigenvalues --- 0.07559 0.07627 0.10527 0.11439 0.11932 Eigenvalues --- 0.12111 0.12418 0.12488 0.13221 0.14077 Eigenvalues --- 0.14308 0.14689 0.14877 0.15488 0.17168 Eigenvalues --- 0.19015 0.19579 0.21455 0.21755 0.22781 Eigenvalues --- 0.23552 0.25489 0.27164 0.27687 0.28529 Eigenvalues --- 0.29280 0.31224 0.32355 0.32653 0.33007 Eigenvalues --- 0.33093 0.33176 0.33227 0.33358 0.33386 Eigenvalues --- 0.33659 0.33753 0.34539 0.38816 0.49057 Eigenvalues --- 0.58550 0.72177 1.32256 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 R22 1 0.92279 -0.17789 -0.11893 0.11270 -0.08310 A34 A11 A18 D33 D43 1 -0.07846 -0.07551 0.06704 -0.06139 -0.05929 RFO step: Lambda0=1.482618600D-04 Lambda=-3.00800209D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03290520 RMS(Int)= 0.02576436 Iteration 2 RMS(Cart)= 0.03256114 RMS(Int)= 0.00701878 Iteration 3 RMS(Cart)= 0.01073987 RMS(Int)= 0.00035963 Iteration 4 RMS(Cart)= 0.00037771 RMS(Int)= 0.00002852 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00002852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05814 0.00042 0.00000 0.00154 0.00154 2.05968 R2 2.05086 0.00036 0.00000 0.00103 0.00103 2.05189 R3 2.05796 0.00041 0.00000 0.00101 0.00101 2.05896 R4 2.87429 0.00056 0.00000 0.00044 0.00044 2.87473 R5 2.93101 -0.00023 0.00000 0.00112 0.00112 2.93214 R6 2.86710 0.00074 0.00000 0.00201 0.00201 2.86911 R7 2.70873 0.00043 0.00000 0.00533 0.00533 2.71406 R8 2.05832 0.00048 0.00000 0.00076 0.00076 2.05909 R9 2.06100 0.00051 0.00000 0.00251 0.00251 2.06351 R10 2.85026 0.00131 0.00000 0.00104 0.00104 2.85129 R11 2.84075 0.00172 0.00000 0.00112 0.00112 2.84187 R12 2.62413 0.00174 0.00000 -0.00018 -0.00018 2.62395 R13 2.25676 0.00424 0.00000 -0.01365 -0.01365 2.24311 R14 2.05689 0.00019 0.00000 0.00115 0.00115 2.05803 R15 2.05786 0.00032 0.00000 0.00023 0.00023 2.05808 R16 2.06481 0.00111 0.00000 0.00233 0.00233 2.06715 R17 2.05795 0.00041 0.00000 0.00095 0.00095 2.05890 R18 2.05730 0.00042 0.00000 0.00149 0.00149 2.05880 R19 2.05711 0.00042 0.00000 0.00107 0.00107 2.05817 R20 2.59558 0.00055 0.00000 0.00905 0.00905 2.60463 R21 1.81855 0.00143 0.00000 0.00063 0.00063 1.81918 R22 2.78068 -0.01078 0.00000 -0.02765 -0.02765 2.75304 A1 1.88946 -0.00006 0.00000 0.00046 0.00046 1.88991 A2 1.89792 -0.00009 0.00000 -0.00066 -0.00066 1.89726 A3 1.90444 0.00005 0.00000 0.00188 0.00188 1.90631 A4 1.90127 -0.00010 0.00000 -0.00026 -0.00026 1.90101 A5 1.95479 0.00011 0.00000 -0.00078 -0.00078 1.95401 A6 1.91503 0.00008 0.00000 -0.00063 -0.00063 1.91440 A7 1.96018 0.00021 0.00000 0.00531 0.00529 1.96547 A8 1.94171 -0.00028 0.00000 0.00387 0.00384 1.94555 A9 1.95673 0.00027 0.00000 -0.00449 -0.00449 1.95224 A10 1.92793 0.00102 0.00000 0.00229 0.00226 1.93019 A11 1.84501 -0.00137 0.00000 -0.00031 -0.00030 1.84471 A12 1.82555 0.00012 0.00000 -0.00778 -0.00778 1.81777 A13 1.87865 0.00051 0.00000 0.00206 0.00205 1.88070 A14 1.90448 0.00067 0.00000 -0.00339 -0.00338 1.90109 A15 1.97774 -0.00221 0.00000 0.00466 0.00465 1.98239 A16 1.89136 -0.00028 0.00000 -0.00128 -0.00128 1.89008 A17 1.90537 0.00090 0.00000 0.00170 0.00168 1.90705 A18 1.90440 0.00048 0.00000 -0.00389 -0.00389 1.90052 A19 2.04902 -0.00015 0.00000 0.00732 0.00717 2.05618 A20 1.99993 0.00038 0.00000 0.00626 0.00609 2.00603 A21 2.00293 0.00041 0.00000 0.00623 0.00606 2.00899 A22 1.92203 0.00004 0.00000 -0.00085 -0.00085 1.92118 A23 1.93319 -0.00013 0.00000 -0.00172 -0.00171 1.93147 A24 1.92647 0.00143 0.00000 0.00544 0.00545 1.93191 A25 1.89315 0.00014 0.00000 0.00448 0.00448 1.89763 A26 1.88278 -0.00103 0.00000 -0.00180 -0.00180 1.88097 A27 1.90517 -0.00049 0.00000 -0.00562 -0.00562 1.89955 A28 1.93240 0.00015 0.00000 -0.00012 -0.00012 1.93228 A29 1.91326 0.00006 0.00000 0.00197 0.00197 1.91523 A30 1.92802 0.00012 0.00000 -0.00046 -0.00046 1.92755 A31 1.89598 -0.00011 0.00000 -0.00035 -0.00035 1.89563 A32 1.89813 -0.00013 0.00000 -0.00036 -0.00036 1.89777 A33 1.89534 -0.00010 0.00000 -0.00071 -0.00071 1.89463 A34 1.92059 -0.00281 0.00000 -0.00045 -0.00045 1.92013 A35 1.76378 -0.00182 0.00000 -0.00412 -0.00412 1.75966 A36 1.90983 0.00101 0.00000 -0.01078 -0.01078 1.89905 A37 1.77824 -0.00198 0.00000 -0.01892 -0.01892 1.75932 D1 -1.15599 -0.00094 0.00000 -0.00641 -0.00642 -1.16241 D2 1.01528 0.00034 0.00000 0.00356 0.00357 1.01885 D3 3.05271 0.00048 0.00000 -0.00656 -0.00656 3.04615 D4 0.93571 -0.00091 0.00000 -0.00508 -0.00509 0.93062 D5 3.10699 0.00037 0.00000 0.00489 0.00489 3.11188 D6 -1.13877 0.00051 0.00000 -0.00523 -0.00523 -1.14401 D7 3.04944 -0.00090 0.00000 -0.00636 -0.00637 3.04307 D8 -1.06247 0.00037 0.00000 0.00361 0.00361 -1.05886 D9 0.97495 0.00051 0.00000 -0.00652 -0.00651 0.96844 D10 2.90142 0.00028 0.00000 -0.00300 -0.00301 2.89842 D11 0.85245 -0.00002 0.00000 -0.00081 -0.00081 0.85165 D12 -1.27316 0.00038 0.00000 0.00348 0.00349 -1.26968 D13 0.72255 -0.00027 0.00000 -0.01375 -0.01375 0.70880 D14 -1.32642 -0.00058 0.00000 -0.01155 -0.01156 -1.33798 D15 2.83115 -0.00017 0.00000 -0.00726 -0.00726 2.82388 D16 -1.24279 -0.00016 0.00000 -0.00559 -0.00559 -1.24838 D17 2.99143 -0.00047 0.00000 -0.00340 -0.00340 2.98803 D18 0.86581 -0.00007 0.00000 0.00089 0.00090 0.86671 D19 3.02962 -0.00018 0.00000 -0.00533 -0.00533 3.02429 D20 -1.16208 -0.00018 0.00000 -0.00458 -0.00458 -1.16666 D21 0.92588 -0.00019 0.00000 -0.00450 -0.00450 0.92138 D22 -1.06420 0.00064 0.00000 0.00613 0.00613 -1.05807 D23 1.02728 0.00064 0.00000 0.00688 0.00688 1.03416 D24 3.11524 0.00063 0.00000 0.00696 0.00696 3.12219 D25 0.91358 -0.00043 0.00000 0.00275 0.00275 0.91632 D26 3.00506 -0.00043 0.00000 0.00350 0.00350 3.00856 D27 -1.19017 -0.00044 0.00000 0.00358 0.00358 -1.18659 D28 0.93440 0.00100 0.00000 0.00823 0.00821 0.94261 D29 -1.20678 0.00149 0.00000 0.00456 0.00456 -1.20222 D30 3.04049 0.00089 0.00000 0.00559 0.00560 3.04609 D31 -2.33864 0.00049 0.00000 0.01189 0.01190 -2.32674 D32 1.51664 -0.00052 0.00000 -0.01656 -0.01658 1.50005 D33 -0.24521 0.00033 0.00000 0.01872 0.01874 -0.22647 D34 -2.67312 -0.00068 0.00000 -0.00974 -0.00975 -2.68287 D35 1.81889 0.00079 0.00000 0.01590 0.01591 1.83480 D36 -0.60902 -0.00022 0.00000 -0.01256 -0.01257 -0.62159 D37 0.97304 -0.00044 0.00000 0.00044 0.00042 0.97346 D38 3.06716 -0.00032 0.00000 0.00437 0.00436 3.07152 D39 -1.10394 -0.00008 0.00000 -0.00021 -0.00022 -1.10416 D40 -2.88343 0.00056 0.00000 0.02895 0.02897 -2.85446 D41 -0.78931 0.00067 0.00000 0.03289 0.03291 -0.75640 D42 1.32278 0.00092 0.00000 0.02831 0.02833 1.35110 D43 1.25485 -0.00010 0.00000 -0.00475 -0.00474 1.25011 D44 -1.19223 -0.00085 0.00000 -0.03288 -0.03289 -1.22512 D45 0.90639 -0.00016 0.00000 0.00200 0.00200 0.90840 D46 1.37076 0.00518 0.00000 0.45724 0.45724 1.82799 Item Value Threshold Converged? Maximum Force 0.010775 0.000450 NO RMS Force 0.001446 0.000300 NO Maximum Displacement 0.571159 0.001800 NO RMS Displacement 0.073400 0.001200 NO Predicted change in Energy=-1.755641D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449342 -1.295025 -0.918293 2 1 0 1.395296 -2.287683 -0.471451 3 1 0 0.626422 -1.191643 -1.619084 4 1 0 2.389485 -1.207284 -1.461956 5 6 0 1.394138 -0.246531 0.182518 6 6 0 0.024537 -0.218027 0.911151 7 1 0 0.145946 0.364094 1.824207 8 1 0 -0.250206 -1.237747 1.188774 9 6 0 -1.086967 0.379376 0.083948 10 1 0 -0.332150 1.036429 -0.816804 11 6 0 -1.982222 1.394128 0.739972 12 1 0 -1.387373 2.212975 1.142101 13 1 0 -2.694674 1.798955 0.022585 14 1 0 -2.534144 0.943418 1.569930 15 6 0 2.525431 -0.426771 1.178928 16 1 0 2.545422 0.396508 1.892284 17 1 0 2.388121 -1.358360 1.726857 18 1 0 3.483906 -0.466089 0.663174 19 8 0 1.587894 1.080095 -0.332499 20 8 0 0.688831 1.328163 -1.347336 21 1 0 -3.424722 -1.065582 -0.135131 22 8 0 -1.729732 -0.512452 -0.764299 23 8 0 -2.544881 -1.416979 0.035549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089935 0.000000 3 H 1.085815 1.763386 0.000000 4 H 1.089557 1.771093 1.770120 0.000000 5 C 1.521240 2.143357 2.174487 2.148967 0.000000 6 C 2.556728 2.841486 2.777099 3.493314 1.551619 7 H 3.460176 3.723283 3.808861 4.278032 2.150810 8 H 2.707670 2.562497 2.941882 3.741025 2.167701 9 C 3.200152 3.685553 2.881687 4.122260 2.560734 10 H 2.935931 3.762055 2.554764 3.585773 2.371645 11 C 4.664442 5.141099 4.365361 5.543253 3.795039 12 H 4.959661 5.531972 4.823996 5.722232 3.834941 13 H 5.256504 5.802804 4.761138 6.090157 4.574710 14 H 5.202888 5.481582 4.971666 6.169276 4.332699 15 C 2.512004 2.732023 3.467006 2.757163 1.518269 16 H 3.458615 3.756982 4.305170 3.721208 2.159226 17 H 2.807514 2.584938 3.785063 3.192390 2.146893 18 H 2.706958 2.994641 3.728317 2.502660 2.155544 19 O 2.450213 3.376141 2.782180 2.674009 1.436218 20 O 2.764700 3.786899 2.535185 3.055135 2.305986 21 H 4.941912 4.983895 4.316222 5.965362 4.898281 22 O 3.277597 3.605967 2.596809 4.235264 3.275017 23 O 4.108346 4.066961 3.584097 5.160859 4.111863 6 7 8 9 10 6 C 0.000000 7 H 1.089622 0.000000 8 H 1.091965 1.768221 0.000000 9 C 1.508839 2.132793 2.129764 0.000000 10 H 2.164882 2.766866 3.033304 1.346411 0.000000 11 C 2.579812 2.601083 3.182462 1.503852 2.296571 12 H 2.820745 2.496938 3.633566 2.138227 2.516956 13 H 3.500268 3.657020 4.069027 2.145622 2.620599 14 H 2.886138 2.753753 3.181058 2.149559 3.248681 15 C 2.523836 2.589169 2.891702 3.859828 3.780168 16 H 2.774011 2.400661 3.313798 4.057663 4.003634 17 H 2.748138 2.829076 2.695339 4.218425 4.427765 18 H 3.477105 3.630314 3.849066 4.684357 4.360067 19 O 2.382408 2.691328 3.326451 2.796304 1.980663 20 O 2.816514 3.358993 3.727940 2.470269 1.187003 21 H 3.702762 4.316555 3.443823 2.756991 3.800938 22 O 2.443620 3.314644 2.555297 1.388534 2.086869 23 O 2.967503 3.689454 2.574410 2.314033 3.412022 11 12 13 14 15 11 C 0.000000 12 H 1.089065 0.000000 13 H 1.089090 1.770244 0.000000 14 H 1.093886 1.763489 1.775384 0.000000 15 C 4.881320 4.720132 5.791414 5.256386 0.000000 16 H 4.777304 4.396500 5.737704 5.119083 1.089525 17 H 5.258329 5.229792 6.221574 5.436129 1.089467 18 H 5.774501 5.579975 6.611780 6.247067 1.089139 19 O 3.740927 3.508572 4.356975 4.541928 2.331101 20 O 3.390535 3.360181 3.680548 4.364176 3.582583 21 H 2.982748 4.065839 2.960307 2.781446 6.126920 22 O 2.441645 3.343579 2.625434 2.866228 4.678662 23 O 2.952138 3.967474 3.219447 2.815300 5.291114 16 17 18 19 20 16 H 0.000000 17 H 1.769653 0.000000 18 H 1.770745 1.768705 0.000000 19 O 2.516707 3.290498 2.641385 0.000000 20 O 3.848383 4.422177 3.882517 1.378312 0.000000 21 H 6.472306 6.110799 6.980389 5.456116 4.911291 22 O 5.114742 4.886525 5.405724 3.705306 3.094711 23 O 5.713789 5.215215 6.135502 4.842589 4.461510 21 22 23 21 H 0.000000 22 O 1.890714 0.000000 23 O 0.962669 1.456845 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 6 0 1.431764 -1.292147 -0.923228 2 1 0 1.376659 -2.285030 -0.477014 3 1 0 0.603602 -1.184069 -1.617101 4 1 0 2.367805 -1.208289 -1.474527 5 6 0 1.390637 -0.244621 0.179119 6 6 0 0.027236 -0.210393 0.919044 7 1 0 0.158941 0.370132 1.831689 8 1 0 -0.250079 -1.229098 1.197835 9 6 0 -1.088178 0.393217 0.101669 10 1 0 -0.337676 1.047659 -0.804573 11 6 0 -1.973141 1.411499 0.766131 12 1 0 -1.371096 2.227056 1.164217 13 1 0 -2.689537 1.820512 0.055072 14 1 0 -2.520355 0.962509 1.600128 15 6 0 2.529225 -0.431354 1.165978 16 1 0 2.559024 0.391031 1.880023 17 1 0 2.391985 -1.362883 1.714026 18 1 0 3.483221 -0.474670 0.642300 19 8 0 1.586479 1.081636 -0.336063 20 8 0 0.680283 1.335108 -1.343190 21 1 0 -3.434533 -1.040336 -0.099676 22 8 0 -1.742160 -0.494598 -0.742203 23 8 0 -2.555005 -1.396113 0.063372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9507539 0.9159937 0.8395252 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 616.3379187941 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 = 616.3222541704 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.70D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts30.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.011031 -0.002105 -0.000653 Ang= 1.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 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) = -537.143556921 A.U. after 17 cycles NFock= 17 Conv=0.55D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, after 0.7501 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 6 0.000026531 0.000019525 -0.000004592 2 1 0.000019392 -0.000018983 0.000000909 3 1 -0.000002561 -0.000015255 -0.000008268 4 1 0.000002147 0.000005974 -0.000018372 5 6 -0.000095174 -0.000102758 0.000029322 6 6 -0.000031777 0.000096348 -0.000079859 7 1 -0.000014891 -0.000046981 0.000029188 8 1 -0.000003054 0.000022726 0.000018785 9 6 0.000344674 -0.000020191 0.000753309 10 1 -0.000108906 -0.000071253 0.000088925 11 6 0.000136648 -0.000055159 0.000172916 12 1 0.000015766 0.000099090 -0.000112572 13 1 -0.000057568 0.000031960 -0.000039982 14 1 0.000020149 -0.000178424 -0.000199659 15 6 0.000007904 0.000060122 -0.000003162 16 1 -0.000004325 0.000005764 0.000010372 17 1 0.000008395 -0.000016474 0.000002507 18 1 0.000014226 0.000009467 -0.000003600 19 8 0.000167623 -0.000047231 0.000122198 20 8 -0.000035528 0.000073164 -0.000199983 21 1 0.000053873 -0.000119802 -0.000487274 22 8 -0.002213432 -0.001545697 0.000530096 23 8 0.001749887 0.001814067 -0.000601203 ------------------------------------------------------------------- Cartesian Forces: Max 0.002213432 RMS 0.000474611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002659386 RMS 0.000297949 Search for a saddle point. Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.24185 0.00154 0.00253 0.00263 0.00356 Eigenvalues --- 0.00711 0.00882 0.01356 0.02868 0.03387 Eigenvalues --- 0.03642 0.04141 0.04322 0.04386 0.04469 Eigenvalues --- 0.04523 0.04692 0.05531 0.05640 0.07115 Eigenvalues --- 0.07560 0.07627 0.10528 0.11440 0.11934 Eigenvalues --- 0.12111 0.12420 0.12496 0.13238 0.14083 Eigenvalues --- 0.14313 0.14690 0.14877 0.15488 0.17175 Eigenvalues --- 0.19015 0.19588 0.21459 0.21790 0.22784 Eigenvalues --- 0.23558 0.25496 0.27176 0.27687 0.28534 Eigenvalues --- 0.29284 0.31218 0.32353 0.32652 0.33007 Eigenvalues --- 0.33093 0.33176 0.33227 0.33358 0.33385 Eigenvalues --- 0.33659 0.33751 0.34539 0.38808 0.49053 Eigenvalues --- 0.58551 0.72178 1.32258 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 R22 1 0.92334 -0.17799 -0.11887 0.11184 -0.08037 A34 A11 A18 D33 D43 1 -0.07845 -0.07551 0.06667 -0.06084 -0.05941 RFO step: Lambda0=6.303690464D-07 Lambda=-1.23978445D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01453741 RMS(Int)= 0.00076357 Iteration 2 RMS(Cart)= 0.00075418 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000136 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05968 0.00002 0.00000 0.00009 0.00009 2.05977 R2 2.05189 0.00001 0.00000 0.00006 0.00006 2.05196 R3 2.05896 0.00001 0.00000 0.00002 0.00002 2.05899 R4 2.87473 0.00003 0.00000 0.00015 0.00015 2.87488 R5 2.93214 -0.00001 0.00000 -0.00010 -0.00010 2.93203 R6 2.86911 0.00002 0.00000 0.00022 0.00022 2.86933 R7 2.71406 -0.00004 0.00000 -0.00044 -0.00044 2.71361 R8 2.05909 0.00000 0.00000 -0.00003 -0.00003 2.05906 R9 2.06351 -0.00002 0.00000 0.00004 0.00004 2.06355 R10 2.85129 -0.00003 0.00000 -0.00069 -0.00069 2.85060 R11 2.84187 -0.00022 0.00000 -0.00163 -0.00163 2.84024 R12 2.62395 0.00043 0.00000 0.00412 0.00412 2.62807 R13 2.24311 0.00015 0.00000 -0.00306 -0.00306 2.24005 R14 2.05803 0.00004 0.00000 -0.00005 -0.00005 2.05798 R15 2.05808 0.00008 0.00000 0.00031 0.00031 2.05839 R16 2.06715 -0.00009 0.00000 -0.00071 -0.00071 2.06643 R17 2.05890 0.00001 0.00000 0.00001 0.00001 2.05892 R18 2.05880 0.00001 0.00000 0.00006 0.00006 2.05885 R19 2.05817 0.00001 0.00000 0.00005 0.00005 2.05822 R20 2.60463 0.00018 0.00000 0.00201 0.00201 2.60665 R21 1.81918 -0.00001 0.00000 -0.00049 -0.00049 1.81869 R22 2.75304 -0.00266 0.00000 -0.01149 -0.01149 2.74155 A1 1.88991 -0.00001 0.00000 0.00015 0.00015 1.89007 A2 1.89726 -0.00001 0.00000 -0.00008 -0.00008 1.89718 A3 1.90631 0.00001 0.00000 0.00027 0.00027 1.90659 A4 1.90101 -0.00001 0.00000 -0.00014 -0.00014 1.90086 A5 1.95401 0.00002 0.00000 -0.00005 -0.00005 1.95397 A6 1.91440 0.00000 0.00000 -0.00016 -0.00016 1.91424 A7 1.96547 0.00005 0.00000 0.00029 0.00029 1.96576 A8 1.94555 -0.00002 0.00000 -0.00016 -0.00016 1.94538 A9 1.95224 0.00000 0.00000 -0.00021 -0.00021 1.95203 A10 1.93019 0.00002 0.00000 -0.00012 -0.00012 1.93007 A11 1.84471 -0.00005 0.00000 0.00094 0.00094 1.84566 A12 1.81777 0.00001 0.00000 -0.00077 -0.00077 1.81700 A13 1.88070 0.00004 0.00000 0.00038 0.00038 1.88108 A14 1.90109 0.00001 0.00000 -0.00018 -0.00018 1.90091 A15 1.98239 -0.00003 0.00000 0.00064 0.00064 1.98303 A16 1.89008 -0.00003 0.00000 -0.00099 -0.00099 1.88909 A17 1.90705 -0.00002 0.00000 -0.00064 -0.00064 1.90641 A18 1.90052 0.00004 0.00000 0.00069 0.00069 1.90121 A19 2.05618 0.00004 0.00000 0.00163 0.00163 2.05781 A20 2.00603 0.00012 0.00000 -0.00109 -0.00109 2.00494 A21 2.00899 -0.00017 0.00000 -0.00302 -0.00302 2.00598 A22 1.92118 0.00007 0.00000 0.00161 0.00161 1.92280 A23 1.93147 0.00002 0.00000 -0.00043 -0.00044 1.93103 A24 1.93191 -0.00029 0.00000 -0.00418 -0.00418 1.92773 A25 1.89763 -0.00005 0.00000 -0.00027 -0.00027 1.89736 A26 1.88097 0.00021 0.00000 0.00491 0.00491 1.88588 A27 1.89955 0.00004 0.00000 -0.00148 -0.00148 1.89807 A28 1.93228 0.00000 0.00000 -0.00012 -0.00012 1.93216 A29 1.91523 0.00001 0.00000 0.00024 0.00024 1.91547 A30 1.92755 0.00000 0.00000 -0.00015 -0.00015 1.92741 A31 1.89563 0.00000 0.00000 0.00009 0.00009 1.89572 A32 1.89777 0.00000 0.00000 -0.00004 -0.00004 1.89773 A33 1.89463 0.00000 0.00000 -0.00001 -0.00001 1.89462 A34 1.92013 -0.00017 0.00000 -0.00022 -0.00022 1.91992 A35 1.75966 -0.00008 0.00000 -0.00077 -0.00077 1.75889 A36 1.89905 -0.00091 0.00000 -0.00649 -0.00649 1.89256 A37 1.75932 -0.00041 0.00000 -0.00246 -0.00246 1.75687 D1 -1.16241 -0.00004 0.00000 -0.00323 -0.00323 -1.16563 D2 1.01885 0.00000 0.00000 -0.00329 -0.00329 1.01556 D3 3.04615 0.00000 0.00000 -0.00450 -0.00450 3.04165 D4 0.93062 -0.00003 0.00000 -0.00288 -0.00288 0.92774 D5 3.11188 0.00001 0.00000 -0.00295 -0.00295 3.10893 D6 -1.14401 0.00001 0.00000 -0.00415 -0.00415 -1.14816 D7 3.04307 -0.00003 0.00000 -0.00320 -0.00320 3.03987 D8 -1.05886 0.00001 0.00000 -0.00327 -0.00327 -1.06213 D9 0.96844 0.00000 0.00000 -0.00447 -0.00447 0.96397 D10 2.89842 -0.00002 0.00000 -0.00243 -0.00243 2.89599 D11 0.85165 -0.00001 0.00000 -0.00137 -0.00137 0.85028 D12 -1.26968 -0.00004 0.00000 -0.00255 -0.00255 -1.27223 D13 0.70880 -0.00004 0.00000 -0.00234 -0.00234 0.70646 D14 -1.33798 -0.00003 0.00000 -0.00128 -0.00128 -1.33926 D15 2.82388 -0.00006 0.00000 -0.00247 -0.00247 2.82142 D16 -1.24838 -0.00003 0.00000 -0.00187 -0.00187 -1.25025 D17 2.98803 -0.00002 0.00000 -0.00082 -0.00082 2.98722 D18 0.86671 -0.00005 0.00000 -0.00200 -0.00200 0.86471 D19 3.02429 -0.00002 0.00000 0.00081 0.00081 3.02510 D20 -1.16666 -0.00002 0.00000 0.00099 0.00099 -1.16566 D21 0.92138 -0.00002 0.00000 0.00104 0.00104 0.92242 D22 -1.05807 0.00004 0.00000 0.00097 0.00097 -1.05710 D23 1.03416 0.00004 0.00000 0.00116 0.00116 1.03532 D24 3.12219 0.00004 0.00000 0.00121 0.00121 3.12340 D25 0.91632 -0.00001 0.00000 0.00161 0.00161 0.91794 D26 3.00856 -0.00001 0.00000 0.00179 0.00179 3.01036 D27 -1.18659 -0.00001 0.00000 0.00184 0.00184 -1.18475 D28 0.94261 0.00004 0.00000 0.00252 0.00252 0.94513 D29 -1.20222 0.00002 0.00000 0.00166 0.00166 -1.20055 D30 3.04609 0.00002 0.00000 0.00174 0.00174 3.04784 D31 -2.32674 -0.00005 0.00000 -0.00445 -0.00445 -2.33119 D32 1.50005 0.00003 0.00000 0.00020 0.00020 1.50025 D33 -0.22647 -0.00004 0.00000 -0.00399 -0.00400 -0.23047 D34 -2.68287 0.00004 0.00000 0.00066 0.00066 -2.68222 D35 1.83480 -0.00006 0.00000 -0.00515 -0.00515 1.82965 D36 -0.62159 0.00002 0.00000 -0.00050 -0.00050 -0.62209 D37 0.97346 0.00002 0.00000 -0.00867 -0.00867 0.96479 D38 3.07152 0.00002 0.00000 -0.00824 -0.00824 3.06328 D39 -1.10416 -0.00010 0.00000 -0.01316 -0.01315 -1.11732 D40 -2.85446 0.00006 0.00000 -0.01259 -0.01259 -2.86705 D41 -0.75640 0.00006 0.00000 -0.01216 -0.01216 -0.76856 D42 1.35110 -0.00006 0.00000 -0.01708 -0.01707 1.33403 D43 1.25011 -0.00001 0.00000 -0.00113 -0.00113 1.24898 D44 -1.22512 -0.00002 0.00000 0.00156 0.00155 -1.22357 D45 0.90840 -0.00006 0.00000 0.00179 0.00179 0.91019 D46 1.82799 0.00081 0.00000 0.09746 0.09746 1.92546 Item Value Threshold Converged? Maximum Force 0.002659 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.098517 0.001800 NO RMS Displacement 0.014588 0.001200 NO Predicted change in Energy=-6.235212D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445178 -1.298677 -0.916031 2 1 0 1.393921 -2.290152 -0.466126 3 1 0 0.619262 -1.197890 -1.613721 4 1 0 2.382928 -1.211748 -1.463965 5 6 0 1.393918 -0.246754 0.181807 6 6 0 0.026131 -0.213660 0.913527 7 1 0 0.150890 0.368909 1.825827 8 1 0 -0.250194 -1.232295 1.193634 9 6 0 -1.085878 0.385987 0.089301 10 1 0 -0.330773 1.040985 -0.814728 11 6 0 -1.980928 1.398899 0.746471 12 1 0 -1.387085 2.213656 1.158204 13 1 0 -2.687876 1.810549 0.027276 14 1 0 -2.540510 0.939631 1.566046 15 6 0 2.527190 -0.425987 1.176321 16 1 0 2.549500 0.398963 1.887684 17 1 0 2.390312 -1.356233 1.726698 18 1 0 3.484500 -0.467312 0.658510 19 8 0 1.590229 1.077544 -0.337560 20 8 0 0.687521 1.325707 -1.350583 21 1 0 -3.425761 -1.107149 -0.187264 22 8 0 -1.733734 -0.507281 -0.757124 23 8 0 -2.541044 -1.401723 0.050920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089984 0.000000 3 H 1.085848 1.763550 0.000000 4 H 1.089571 1.771094 1.770067 0.000000 5 C 1.521321 2.143663 2.174551 2.148934 0.000000 6 C 2.556998 2.843609 2.776238 3.493300 1.551564 7 H 3.460320 3.724081 3.808507 4.278224 2.151038 8 H 2.707283 2.564563 2.939113 3.741202 2.167531 9 C 3.202348 3.690478 2.883827 4.122865 2.560920 10 H 2.939097 3.767303 2.559985 3.586153 2.371901 11 C 4.666801 5.144813 4.367472 5.544795 3.796921 12 H 4.965949 5.536852 4.831940 5.729063 3.839394 13 H 5.257305 5.806915 4.762430 6.088607 4.573557 14 H 5.201580 5.480964 4.966294 6.168439 4.336283 15 C 2.512026 2.730759 3.467039 2.758503 1.518383 16 H 3.458660 3.755946 4.305299 3.722323 2.159245 17 H 2.807242 2.583307 3.784189 3.193941 2.147191 18 H 2.707246 2.993004 3.729124 2.504504 2.155556 19 O 2.449918 3.375862 2.783697 2.671707 1.435983 20 O 2.765913 3.788893 2.538197 3.053841 2.306480 21 H 4.928878 4.970574 4.290132 5.948259 4.909766 22 O 3.279793 3.611860 2.597555 4.235895 3.275923 23 O 4.103118 4.067013 3.577725 5.155237 4.103049 6 7 8 9 10 6 C 0.000000 7 H 1.089606 0.000000 8 H 1.091986 1.767595 0.000000 9 C 1.508473 2.131997 2.129966 0.000000 10 H 2.165267 2.766987 3.034438 1.347766 0.000000 11 C 2.580027 2.602026 3.180971 1.502989 2.299664 12 H 2.819381 2.492826 3.628823 2.138610 2.526541 13 H 3.499814 3.656734 4.069592 2.144672 2.618612 14 H 2.888513 2.763484 3.178285 2.145518 3.249814 15 C 2.523775 2.588536 2.892109 3.859427 3.779450 16 H 2.773387 2.399595 3.313758 4.055900 4.001399 17 H 2.748830 2.828595 2.696625 4.219040 4.428296 18 H 3.477023 3.629717 3.849610 4.684066 4.359094 19 O 2.383030 2.693344 3.326721 2.796786 1.979717 20 O 2.816608 3.360508 3.727697 2.470078 1.185382 21 H 3.731706 4.361619 3.465078 2.789444 3.819312 22 O 2.444261 3.315291 2.555777 1.390712 2.090154 23 O 2.957359 3.678579 2.565637 2.305404 3.406093 11 12 13 14 15 11 C 0.000000 12 H 1.089037 0.000000 13 H 1.089253 1.770184 0.000000 14 H 1.093509 1.766314 1.774268 0.000000 15 C 4.882429 4.721186 5.789587 5.262925 0.000000 16 H 4.777762 4.395674 5.734440 5.128740 1.089531 17 H 5.259214 5.228386 6.221296 5.441489 1.089499 18 H 5.775931 5.582976 6.609488 6.253308 1.089164 19 O 3.745872 3.520293 4.355753 4.550356 2.330309 20 O 3.394644 3.374381 3.677889 4.367603 3.583024 21 H 3.039685 4.122406 3.017195 2.836736 6.144996 22 O 2.440374 3.345466 2.626405 2.853342 4.679775 23 O 2.939559 3.953311 3.215713 2.788825 5.282574 16 17 18 19 20 16 H 0.000000 17 H 1.769737 0.000000 18 H 1.770743 1.768744 0.000000 19 O 2.516423 3.290070 2.639507 0.000000 20 O 3.848661 4.422890 3.882585 1.379378 0.000000 21 H 6.502117 6.127968 6.991169 5.473175 4.918454 22 O 5.114917 4.888542 5.406993 3.706270 3.094270 23 O 5.703491 5.208509 6.127762 4.833746 4.452720 21 22 23 21 H 0.000000 22 O 1.883492 0.000000 23 O 0.962409 1.450763 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 6 0 1.432419 -1.293649 -0.921187 2 1 0 1.381609 -2.285879 -0.472899 3 1 0 0.602433 -1.189555 -1.613542 4 1 0 2.366956 -1.207854 -1.474760 5 6 0 1.390455 -0.243757 0.178987 6 6 0 0.027313 -0.208877 0.919244 7 1 0 0.159104 0.371611 1.831882 8 1 0 -0.249677 -1.227405 1.199083 9 6 0 -1.088365 0.394995 0.103100 10 1 0 -0.337334 1.049982 -0.804324 11 6 0 -1.976925 1.408722 0.767777 12 1 0 -1.378616 2.221273 1.177397 13 1 0 -2.687344 1.823439 0.053783 14 1 0 -2.532499 0.949169 1.589915 15 6 0 2.529445 -0.427600 1.166100 16 1 0 2.558115 0.395903 1.878911 17 1 0 2.393783 -1.358596 1.715509 18 1 0 3.483425 -0.470163 0.642279 19 8 0 1.586672 1.081089 -0.339016 20 8 0 0.678288 1.333356 -1.345934 21 1 0 -3.433442 -1.092090 -0.161837 22 8 0 -1.743566 -0.495090 -0.741021 23 8 0 -2.547963 -1.389210 0.070280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9525453 0.9162314 0.8403884 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 616.4934987711 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 = 616.4778678147 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.70D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts30.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000452 0.000037 -0.000491 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 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) = -537.143617368 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7596, after 0.7501 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 6 -0.000003250 0.000003999 -0.000007330 2 1 -0.000001563 0.000002596 0.000000273 3 1 -0.000004107 0.000004588 -0.000000032 4 1 0.000002270 0.000001839 0.000000494 5 6 0.000005418 -0.000040846 0.000023334 6 6 0.000042314 0.000016706 0.000021492 7 1 0.000009165 0.000006879 0.000001035 8 1 -0.000000040 -0.000016394 -0.000008573 9 6 -0.000072720 -0.000162989 -0.000211763 10 1 0.000023335 0.000022093 -0.000009806 11 6 -0.000031811 0.000076372 -0.000114517 12 1 -0.000004341 -0.000033641 0.000047732 13 1 0.000011579 -0.000038750 0.000023720 14 1 -0.000001596 0.000096497 0.000116166 15 6 0.000003665 0.000004024 -0.000000749 16 1 0.000000498 -0.000000994 0.000003347 17 1 0.000001547 -0.000000816 -0.000001592 18 1 0.000000528 0.000002516 -0.000000173 19 8 -0.000055911 0.000028150 -0.000068651 20 8 0.000039338 -0.000013566 0.000059590 21 1 0.000003010 -0.000077884 -0.000031313 22 8 0.000368091 0.000434922 -0.000033809 23 8 -0.000335418 -0.000315301 0.000191129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434922 RMS 0.000102637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515770 RMS 0.000075740 Search for a saddle point. Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.24198 0.00141 0.00251 0.00291 0.00346 Eigenvalues --- 0.00593 0.00758 0.01358 0.02863 0.03373 Eigenvalues --- 0.03640 0.04140 0.04322 0.04386 0.04468 Eigenvalues --- 0.04523 0.04692 0.05531 0.05641 0.07115 Eigenvalues --- 0.07561 0.07627 0.10530 0.11440 0.11942 Eigenvalues --- 0.12111 0.12424 0.12523 0.13293 0.14095 Eigenvalues --- 0.14326 0.14695 0.14879 0.15489 0.17179 Eigenvalues --- 0.19015 0.19588 0.21463 0.21873 0.22787 Eigenvalues --- 0.23563 0.25504 0.27164 0.27688 0.28538 Eigenvalues --- 0.29296 0.31217 0.32350 0.32650 0.33007 Eigenvalues --- 0.33093 0.33176 0.33226 0.33359 0.33385 Eigenvalues --- 0.33661 0.33751 0.34538 0.38771 0.49051 Eigenvalues --- 0.58546 0.72178 1.32261 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 R22 1 -0.92352 0.17798 0.11883 -0.11151 0.07956 A34 A11 A18 D33 D43 1 0.07846 0.07556 -0.06656 0.06013 0.05986 RFO step: Lambda0=3.167609543D-08 Lambda=-7.25112003D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00496096 RMS(Int)= 0.00005359 Iteration 2 RMS(Cart)= 0.00005098 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05977 0.00000 0.00000 -0.00003 -0.00003 2.05974 R2 2.05196 0.00000 0.00000 -0.00002 -0.00002 2.05193 R3 2.05899 0.00000 0.00000 0.00001 0.00001 2.05900 R4 2.87488 0.00000 0.00000 -0.00005 -0.00005 2.87483 R5 2.93203 0.00001 0.00000 -0.00013 -0.00013 2.93190 R6 2.86933 0.00000 0.00000 -0.00005 -0.00005 2.86928 R7 2.71361 0.00004 0.00000 0.00023 0.00023 2.71384 R8 2.05906 0.00001 0.00000 -0.00001 -0.00001 2.05905 R9 2.06355 0.00001 0.00000 0.00006 0.00006 2.06361 R10 2.85060 0.00005 0.00000 0.00042 0.00042 2.85102 R11 2.84024 0.00012 0.00000 0.00036 0.00036 2.84060 R12 2.62807 -0.00012 0.00000 -0.00177 -0.00177 2.62630 R13 2.24005 -0.00003 0.00000 0.00155 0.00155 2.24160 R14 2.05798 -0.00001 0.00000 0.00007 0.00007 2.05805 R15 2.05839 -0.00004 0.00000 -0.00021 -0.00021 2.05818 R16 2.06643 0.00005 0.00000 0.00005 0.00005 2.06649 R17 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05890 R18 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05884 R19 2.05822 0.00000 0.00000 0.00000 0.00000 2.05823 R20 2.60665 -0.00008 0.00000 -0.00091 -0.00091 2.60574 R21 1.81869 -0.00002 0.00000 -0.00016 -0.00016 1.81853 R22 2.74155 0.00052 0.00000 0.00411 0.00411 2.74565 A1 1.89007 0.00000 0.00000 -0.00001 -0.00001 1.89006 A2 1.89718 0.00000 0.00000 0.00003 0.00003 1.89721 A3 1.90659 0.00000 0.00000 0.00000 0.00000 1.90659 A4 1.90086 0.00000 0.00000 0.00006 0.00006 1.90092 A5 1.95397 -0.00001 0.00000 -0.00010 -0.00010 1.95387 A6 1.91424 0.00000 0.00000 0.00002 0.00002 1.91426 A7 1.96576 -0.00001 0.00000 0.00024 0.00024 1.96600 A8 1.94538 0.00001 0.00000 0.00000 0.00000 1.94538 A9 1.95203 0.00000 0.00000 -0.00008 -0.00008 1.95196 A10 1.93007 0.00000 0.00000 0.00014 0.00014 1.93020 A11 1.84566 0.00002 0.00000 -0.00039 -0.00039 1.84527 A12 1.81700 -0.00001 0.00000 0.00007 0.00007 1.81706 A13 1.88108 -0.00002 0.00000 -0.00017 -0.00017 1.88091 A14 1.90091 -0.00001 0.00000 0.00007 0.00007 1.90098 A15 1.98303 0.00002 0.00000 0.00004 0.00004 1.98307 A16 1.88909 0.00001 0.00000 0.00015 0.00015 1.88924 A17 1.90641 0.00001 0.00000 -0.00005 -0.00005 1.90636 A18 1.90121 -0.00002 0.00000 -0.00003 -0.00003 1.90118 A19 2.05781 -0.00003 0.00000 -0.00050 -0.00051 2.05731 A20 2.00494 -0.00006 0.00000 0.00016 0.00016 2.00509 A21 2.00598 0.00012 0.00000 0.00139 0.00139 2.00737 A22 1.92280 -0.00003 0.00000 -0.00056 -0.00056 1.92224 A23 1.93103 -0.00002 0.00000 -0.00007 -0.00007 1.93096 A24 1.92773 0.00015 0.00000 0.00106 0.00106 1.92879 A25 1.89736 0.00003 0.00000 0.00043 0.00043 1.89779 A26 1.88588 -0.00011 0.00000 -0.00092 -0.00092 1.88497 A27 1.89807 -0.00003 0.00000 0.00005 0.00005 1.89812 A28 1.93216 0.00000 0.00000 0.00022 0.00022 1.93237 A29 1.91547 0.00000 0.00000 -0.00004 -0.00004 1.91543 A30 1.92741 0.00000 0.00000 -0.00013 -0.00013 1.92727 A31 1.89572 0.00000 0.00000 0.00001 0.00001 1.89573 A32 1.89773 0.00000 0.00000 -0.00002 -0.00002 1.89770 A33 1.89462 0.00000 0.00000 -0.00003 -0.00003 1.89459 A34 1.91992 0.00008 0.00000 0.00017 0.00017 1.92009 A35 1.75889 0.00000 0.00000 0.00033 0.00033 1.75922 A36 1.89256 0.00043 0.00000 0.00063 0.00063 1.89319 A37 1.75687 0.00006 0.00000 -0.00171 -0.00171 1.75516 D1 -1.16563 0.00001 0.00000 0.00157 0.00157 -1.16406 D2 1.01556 0.00001 0.00000 0.00194 0.00194 1.01749 D3 3.04165 -0.00001 0.00000 0.00197 0.00197 3.04362 D4 0.92774 0.00001 0.00000 0.00150 0.00150 0.92924 D5 3.10893 0.00000 0.00000 0.00186 0.00186 3.11080 D6 -1.14816 -0.00001 0.00000 0.00190 0.00190 -1.14626 D7 3.03987 0.00000 0.00000 0.00152 0.00152 3.04139 D8 -1.06213 0.00000 0.00000 0.00189 0.00189 -1.06024 D9 0.96397 -0.00001 0.00000 0.00192 0.00192 0.96589 D10 2.89599 0.00001 0.00000 0.00158 0.00158 2.89757 D11 0.85028 0.00001 0.00000 0.00146 0.00146 0.85173 D12 -1.27223 0.00002 0.00000 0.00142 0.00142 -1.27081 D13 0.70646 0.00000 0.00000 0.00130 0.00130 0.70775 D14 -1.33926 0.00000 0.00000 0.00117 0.00117 -1.33808 D15 2.82142 0.00002 0.00000 0.00114 0.00114 2.82256 D16 -1.25025 0.00001 0.00000 0.00136 0.00136 -1.24889 D17 2.98722 0.00001 0.00000 0.00124 0.00124 2.98845 D18 0.86471 0.00002 0.00000 0.00120 0.00120 0.86591 D19 3.02510 0.00000 0.00000 0.00321 0.00321 3.02831 D20 -1.16566 0.00000 0.00000 0.00333 0.00333 -1.16233 D21 0.92242 0.00000 0.00000 0.00318 0.00318 0.92560 D22 -1.05710 -0.00001 0.00000 0.00362 0.00362 -1.05348 D23 1.03532 -0.00001 0.00000 0.00374 0.00374 1.03906 D24 3.12340 -0.00001 0.00000 0.00360 0.00360 3.12700 D25 0.91794 0.00001 0.00000 0.00326 0.00326 0.92120 D26 3.01036 0.00001 0.00000 0.00338 0.00338 3.01374 D27 -1.18475 0.00001 0.00000 0.00324 0.00324 -1.18151 D28 0.94513 0.00000 0.00000 -0.00002 -0.00002 0.94512 D29 -1.20055 0.00000 0.00000 0.00000 0.00000 -1.20056 D30 3.04784 0.00000 0.00000 -0.00002 -0.00002 3.04782 D31 -2.33119 0.00005 0.00000 -0.00060 -0.00060 -2.33179 D32 1.50025 -0.00004 0.00000 -0.00260 -0.00260 1.49765 D33 -0.23047 0.00005 0.00000 -0.00083 -0.00083 -0.23130 D34 -2.68222 -0.00004 0.00000 -0.00283 -0.00283 -2.68504 D35 1.82965 0.00006 0.00000 -0.00070 -0.00070 1.82895 D36 -0.62209 -0.00003 0.00000 -0.00270 -0.00270 -0.62479 D37 0.96479 -0.00001 0.00000 0.00318 0.00318 0.96797 D38 3.06328 -0.00001 0.00000 0.00330 0.00330 3.06658 D39 -1.11732 0.00005 0.00000 0.00401 0.00401 -1.11331 D40 -2.86705 0.00001 0.00000 0.00470 0.00470 -2.86235 D41 -0.76856 0.00001 0.00000 0.00483 0.00483 -0.76373 D42 1.33403 0.00007 0.00000 0.00553 0.00553 1.33956 D43 1.24898 0.00000 0.00000 0.00193 0.00193 1.25091 D44 -1.22357 -0.00003 0.00000 0.00074 0.00074 -1.22283 D45 0.91019 0.00003 0.00000 -0.00044 -0.00044 0.90975 D46 1.92546 0.00013 0.00000 0.02366 0.02366 1.94912 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.033510 0.001800 NO RMS Displacement 0.004960 0.001200 NO Predicted change in Energy=-3.609713D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443336 -1.299111 -0.915355 2 1 0 1.389884 -2.290342 -0.465201 3 1 0 0.617829 -1.196795 -1.613286 4 1 0 2.381450 -1.214232 -1.462997 5 6 0 1.393803 -0.246794 0.182148 6 6 0 0.026746 -0.211947 0.915001 7 1 0 0.152685 0.372251 1.826090 8 1 0 -0.249785 -1.230004 1.197123 9 6 0 -1.085969 0.386847 0.090698 10 1 0 -0.331546 1.041301 -0.813202 11 6 0 -1.980236 1.400655 0.747991 12 1 0 -1.385523 2.217020 1.155355 13 1 0 -2.689957 1.809275 0.029968 14 1 0 -2.536540 0.944217 1.571406 15 6 0 2.527889 -0.426416 1.175622 16 1 0 2.549598 0.397003 1.888766 17 1 0 2.392709 -1.358051 1.724053 18 1 0 3.484888 -0.465294 0.657045 19 8 0 1.590455 1.077273 -0.338016 20 8 0 0.687325 1.325697 -1.349946 21 1 0 -3.426263 -1.120770 -0.204996 22 8 0 -1.732501 -0.506114 -0.755529 23 8 0 -2.542578 -1.401698 0.052386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089970 0.000000 3 H 1.085835 1.763523 0.000000 4 H 1.089575 1.771105 1.770099 0.000000 5 C 1.521295 2.143633 2.174447 2.148926 0.000000 6 C 2.557119 2.843032 2.776966 3.493434 1.551494 7 H 3.460456 3.724255 3.808881 4.278132 2.150845 8 H 2.708135 2.564400 2.941471 3.741641 2.167546 9 C 3.201871 3.688659 2.883471 4.123155 2.561080 10 H 2.939077 3.766202 2.559399 3.587480 2.372075 11 C 4.666509 5.143248 4.367186 5.545305 3.797158 12 H 4.965225 5.535828 4.830416 5.728816 3.839552 13 H 5.257358 5.804925 4.762162 6.090132 4.574678 14 H 5.201530 5.479685 4.967519 6.168722 4.335452 15 C 2.511978 2.731588 3.466961 2.757609 1.518356 16 H 3.458860 3.756051 4.305379 3.722723 2.159371 17 H 2.805575 2.582180 3.783389 3.190312 2.147131 18 H 2.708436 2.996545 3.729547 2.504608 2.155437 19 O 2.449931 3.375979 2.782749 2.672498 1.436105 20 O 2.765871 3.788417 2.537152 3.055172 2.306329 21 H 4.924370 4.962951 4.282960 5.943133 4.913935 22 O 3.277244 3.607914 2.595542 4.233973 3.274181 23 O 4.102993 4.064706 3.578354 5.155344 4.104355 6 7 8 9 10 6 C 0.000000 7 H 1.089601 0.000000 8 H 1.092017 1.767711 0.000000 9 C 1.508696 2.132150 2.130161 0.000000 10 H 2.164645 2.765496 3.034290 1.347033 0.000000 11 C 2.579991 2.601782 3.180652 1.503182 2.298834 12 H 2.819956 2.493821 3.629548 2.138401 2.523568 13 H 3.499871 3.656735 4.068650 2.144708 2.619699 14 H 2.887563 2.761149 3.177511 2.146466 3.249274 15 C 2.523814 2.588932 2.891658 3.859847 3.779680 16 H 2.771970 2.397860 3.310901 4.055921 4.002092 17 H 2.750618 2.832325 2.697559 4.220629 4.429008 18 H 3.476993 3.629287 3.850227 4.683975 4.358512 19 O 2.382714 2.692136 3.326659 2.797092 1.980197 20 O 2.816150 3.358885 3.727914 2.470115 1.186202 21 H 3.742142 4.377590 3.473887 2.799522 3.823839 22 O 2.443799 3.315148 2.556426 1.389778 2.088179 23 O 2.959904 3.682032 2.568424 2.306961 3.406780 11 12 13 14 15 11 C 0.000000 12 H 1.089073 0.000000 13 H 1.089142 1.770395 0.000000 14 H 1.093537 1.765777 1.774231 0.000000 15 C 4.883057 4.722600 5.791093 5.261532 0.000000 16 H 4.777874 4.397218 5.736077 5.125325 1.089525 17 H 5.261730 5.232550 6.223775 5.442540 1.089492 18 H 5.775606 5.582475 6.610266 6.251430 1.089166 19 O 3.746174 3.519321 4.358115 4.549251 2.330443 20 O 3.394532 3.371600 3.680224 4.367281 3.582746 21 H 3.058883 4.141982 3.030267 2.865551 6.151436 22 O 2.440843 3.344746 2.625787 2.857371 4.678313 23 O 2.941645 3.956063 3.214432 2.794776 5.284171 16 17 18 19 20 16 H 0.000000 17 H 1.769734 0.000000 18 H 1.770724 1.768721 0.000000 19 O 2.518190 3.290371 2.637904 0.000000 20 O 3.849648 4.422703 3.880982 1.378898 0.000000 21 H 6.511405 6.134979 6.995483 5.478736 4.921151 22 O 5.113148 4.887891 5.405384 3.704519 3.092640 23 O 5.704197 5.210895 6.129666 4.835252 4.453930 21 22 23 21 H 0.000000 22 O 1.884070 0.000000 23 O 0.962324 1.452936 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 6 0 1.430546 -1.295958 -0.918922 2 1 0 1.377456 -2.287208 -0.468768 3 1 0 0.601005 -1.191397 -1.611719 4 1 0 2.365471 -1.213175 -1.472308 5 6 0 1.390339 -0.243895 0.179206 6 6 0 0.027913 -0.205970 0.920482 7 1 0 0.160887 0.377611 1.830966 8 1 0 -0.249351 -1.223447 1.203973 9 6 0 -1.088399 0.395807 0.103246 10 1 0 -0.337971 1.048730 -0.805074 11 6 0 -1.976129 1.411565 0.766366 12 1 0 -1.376931 2.226342 1.170321 13 1 0 -2.689264 1.822153 0.052864 14 1 0 -2.528457 0.956202 1.593047 15 6 0 2.530085 -0.426611 1.165613 16 1 0 2.558193 0.396512 1.878876 17 1 0 2.396021 -1.358099 1.714564 18 1 0 3.483773 -0.467641 0.641134 19 8 0 1.587004 1.079866 -0.341733 20 8 0 0.678263 1.330829 -1.347997 21 1 0 -3.434135 -1.106013 -0.178506 22 8 0 -1.742306 -0.495292 -0.739269 23 8 0 -2.549566 -1.389177 0.073334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9518510 0.9162385 0.8402769 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 616.4484452404 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 = 616.4328233463 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.70D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts30.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000868 -0.000114 0.000142 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 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) = -537.143620025 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, after 0.7501 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 6 0.000003184 0.000006642 -0.000009751 2 1 0.000001019 -0.000002349 0.000000286 3 1 0.000000058 -0.000001814 0.000000579 4 1 0.000001487 0.000000346 -0.000001736 5 6 0.000002579 -0.000029213 0.000010663 6 6 -0.000013179 0.000007525 0.000013639 7 1 -0.000006827 -0.000008033 0.000008015 8 1 0.000006300 -0.000008726 -0.000008632 9 6 0.000005707 0.000002788 0.000042428 10 1 -0.000044648 -0.000019124 0.000029286 11 6 0.000009326 0.000003210 0.000002580 12 1 0.000000618 0.000006191 -0.000009629 13 1 -0.000010041 -0.000001422 -0.000000978 14 1 -0.000000258 -0.000003282 -0.000000260 15 6 0.000006211 0.000006175 0.000000019 16 1 0.000005037 0.000006239 -0.000004275 17 1 -0.000004335 0.000003086 0.000007653 18 1 0.000001839 -0.000008556 -0.000001696 19 8 0.000043771 0.000001388 0.000060092 20 8 -0.000007899 0.000034718 -0.000094338 21 1 -0.000004387 0.000018246 -0.000002444 22 8 -0.000177816 -0.000173324 0.000074026 23 8 0.000182253 0.000159287 -0.000115527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182253 RMS 0.000048571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274895 RMS 0.000031045 Search for a saddle point. Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.24208 0.00159 0.00247 0.00268 0.00353 Eigenvalues --- 0.00587 0.00713 0.01352 0.02859 0.03364 Eigenvalues --- 0.03637 0.04139 0.04322 0.04386 0.04468 Eigenvalues --- 0.04523 0.04692 0.05530 0.05646 0.07115 Eigenvalues --- 0.07563 0.07627 0.10533 0.11441 0.11945 Eigenvalues --- 0.12111 0.12427 0.12569 0.13366 0.14155 Eigenvalues --- 0.14401 0.14723 0.14889 0.15489 0.17176 Eigenvalues --- 0.19014 0.19591 0.21470 0.21978 0.22794 Eigenvalues --- 0.23577 0.25521 0.27271 0.27690 0.28540 Eigenvalues --- 0.29325 0.31219 0.32350 0.32651 0.33007 Eigenvalues --- 0.33094 0.33176 0.33226 0.33360 0.33386 Eigenvalues --- 0.33662 0.33752 0.34539 0.38842 0.49048 Eigenvalues --- 0.58562 0.72178 1.32259 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 A34 1 -0.92406 0.17822 0.11877 -0.11066 0.07841 R22 A11 A18 D43 D33 1 0.07765 0.07570 -0.06641 0.05989 0.05959 RFO step: Lambda0=1.859115734D-08 Lambda=-9.13669893D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185413 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05974 0.00000 0.00000 0.00002 0.00002 2.05977 R2 2.05193 0.00000 0.00000 0.00002 0.00002 2.05196 R3 2.05900 0.00000 0.00000 0.00000 0.00000 2.05900 R4 2.87483 0.00001 0.00000 0.00002 0.00002 2.87485 R5 2.93190 0.00001 0.00000 0.00011 0.00011 2.93201 R6 2.86928 0.00001 0.00000 0.00003 0.00003 2.86930 R7 2.71384 0.00002 0.00000 0.00001 0.00001 2.71386 R8 2.05905 0.00000 0.00000 0.00001 0.00001 2.05906 R9 2.06361 0.00000 0.00000 -0.00001 -0.00001 2.06361 R10 2.85102 0.00001 0.00000 -0.00004 -0.00004 2.85098 R11 2.84060 0.00000 0.00000 -0.00002 -0.00002 2.84058 R12 2.62630 0.00002 0.00000 0.00034 0.00034 2.62663 R13 2.24160 0.00006 0.00000 -0.00040 -0.00040 2.24120 R14 2.05805 0.00000 0.00000 0.00003 0.00003 2.05808 R15 2.05818 0.00001 0.00000 0.00002 0.00002 2.05820 R16 2.06649 0.00000 0.00000 0.00002 0.00002 2.06651 R17 2.05890 0.00000 0.00000 0.00001 0.00001 2.05892 R18 2.05884 0.00000 0.00000 0.00002 0.00002 2.05886 R19 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R20 2.60574 0.00008 0.00000 0.00047 0.00047 2.60621 R21 1.81853 0.00001 0.00000 0.00004 0.00004 1.81857 R22 2.74565 -0.00027 0.00000 -0.00150 -0.00150 2.74415 A1 1.89006 0.00000 0.00000 0.00001 0.00001 1.89007 A2 1.89721 0.00000 0.00000 -0.00001 -0.00001 1.89720 A3 1.90659 0.00000 0.00000 -0.00001 -0.00001 1.90658 A4 1.90092 0.00000 0.00000 -0.00002 -0.00002 1.90090 A5 1.95387 0.00000 0.00000 0.00003 0.00003 1.95389 A6 1.91426 0.00000 0.00000 0.00000 0.00000 1.91427 A7 1.96600 0.00000 0.00000 -0.00017 -0.00017 1.96583 A8 1.94538 0.00000 0.00000 0.00011 0.00011 1.94549 A9 1.95196 0.00000 0.00000 -0.00004 -0.00004 1.95191 A10 1.93020 0.00000 0.00000 0.00001 0.00001 1.93022 A11 1.84527 -0.00001 0.00000 0.00016 0.00016 1.84543 A12 1.81706 0.00000 0.00000 -0.00007 -0.00007 1.81699 A13 1.88091 0.00001 0.00000 0.00018 0.00018 1.88109 A14 1.90098 -0.00001 0.00000 -0.00021 -0.00021 1.90077 A15 1.98307 -0.00001 0.00000 0.00002 0.00002 1.98309 A16 1.88924 0.00000 0.00000 -0.00002 -0.00002 1.88922 A17 1.90636 0.00000 0.00000 0.00007 0.00007 1.90643 A18 1.90118 0.00001 0.00000 -0.00004 -0.00004 1.90113 A19 2.05731 0.00000 0.00000 0.00006 0.00006 2.05737 A20 2.00509 0.00000 0.00000 0.00009 0.00009 2.00518 A21 2.00737 -0.00001 0.00000 -0.00001 -0.00001 2.00736 A22 1.92224 0.00000 0.00000 -0.00008 -0.00008 1.92216 A23 1.93096 0.00000 0.00000 -0.00002 -0.00002 1.93094 A24 1.92879 0.00000 0.00000 0.00008 0.00008 1.92886 A25 1.89779 0.00000 0.00000 -0.00004 -0.00004 1.89775 A26 1.88497 0.00001 0.00000 0.00002 0.00002 1.88498 A27 1.89812 0.00000 0.00000 0.00004 0.00004 1.89816 A28 1.93237 0.00000 0.00000 -0.00015 -0.00015 1.93222 A29 1.91543 0.00000 0.00000 0.00003 0.00003 1.91546 A30 1.92727 0.00000 0.00000 0.00010 0.00010 1.92737 A31 1.89573 0.00000 0.00000 -0.00003 -0.00003 1.89570 A32 1.89770 0.00000 0.00000 0.00003 0.00003 1.89773 A33 1.89459 0.00000 0.00000 0.00002 0.00002 1.89461 A34 1.92009 -0.00001 0.00000 -0.00009 -0.00009 1.92000 A35 1.75922 -0.00001 0.00000 -0.00030 -0.00030 1.75892 A36 1.89319 -0.00010 0.00000 -0.00030 -0.00030 1.89289 A37 1.75516 -0.00002 0.00000 0.00035 0.00035 1.75551 D1 -1.16406 0.00000 0.00000 -0.00123 -0.00123 -1.16529 D2 1.01749 0.00000 0.00000 -0.00125 -0.00125 1.01624 D3 3.04362 0.00000 0.00000 -0.00129 -0.00129 3.04233 D4 0.92924 -0.00001 0.00000 -0.00121 -0.00121 0.92803 D5 3.11080 0.00000 0.00000 -0.00123 -0.00123 3.10956 D6 -1.14626 0.00000 0.00000 -0.00127 -0.00127 -1.14754 D7 3.04139 0.00000 0.00000 -0.00122 -0.00122 3.04018 D8 -1.06024 0.00000 0.00000 -0.00124 -0.00124 -1.06148 D9 0.96589 0.00000 0.00000 -0.00128 -0.00128 0.96461 D10 2.89757 0.00000 0.00000 -0.00118 -0.00118 2.89638 D11 0.85173 0.00000 0.00000 -0.00115 -0.00115 0.85058 D12 -1.27081 0.00000 0.00000 -0.00096 -0.00096 -1.27177 D13 0.70775 0.00000 0.00000 -0.00122 -0.00122 0.70653 D14 -1.33808 0.00000 0.00000 -0.00119 -0.00119 -1.33927 D15 2.82256 -0.00001 0.00000 -0.00099 -0.00099 2.82156 D16 -1.24889 0.00000 0.00000 -0.00123 -0.00123 -1.25012 D17 2.98845 0.00000 0.00000 -0.00119 -0.00119 2.98726 D18 0.86591 -0.00001 0.00000 -0.00100 -0.00100 0.86491 D19 3.02831 -0.00001 0.00000 -0.00241 -0.00241 3.02590 D20 -1.16233 -0.00001 0.00000 -0.00252 -0.00252 -1.16485 D21 0.92560 -0.00001 0.00000 -0.00241 -0.00241 0.92319 D22 -1.05348 0.00000 0.00000 -0.00253 -0.00253 -1.05601 D23 1.03906 0.00000 0.00000 -0.00265 -0.00265 1.03642 D24 3.12700 0.00000 0.00000 -0.00254 -0.00254 3.12446 D25 0.92120 -0.00001 0.00000 -0.00238 -0.00238 0.91882 D26 3.01374 -0.00001 0.00000 -0.00249 -0.00249 3.01125 D27 -1.18151 -0.00001 0.00000 -0.00238 -0.00238 -1.18389 D28 0.94512 0.00000 0.00000 -0.00038 -0.00038 0.94473 D29 -1.20056 0.00000 0.00000 -0.00026 -0.00026 -1.20082 D30 3.04782 0.00000 0.00000 -0.00031 -0.00031 3.04751 D31 -2.33179 0.00000 0.00000 0.00223 0.00223 -2.32956 D32 1.49765 0.00000 0.00000 0.00204 0.00204 1.49970 D33 -0.23130 0.00000 0.00000 0.00253 0.00253 -0.22877 D34 -2.68504 0.00001 0.00000 0.00234 0.00234 -2.68270 D35 1.82895 0.00001 0.00000 0.00252 0.00252 1.83148 D36 -0.62479 0.00001 0.00000 0.00233 0.00233 -0.62245 D37 0.96797 0.00001 0.00000 0.00260 0.00260 0.97056 D38 3.06658 0.00001 0.00000 0.00249 0.00249 3.06907 D39 -1.11331 0.00000 0.00000 0.00257 0.00257 -1.11073 D40 -2.86235 0.00001 0.00000 0.00282 0.00282 -2.85952 D41 -0.76373 0.00001 0.00000 0.00271 0.00271 -0.76102 D42 1.33956 0.00000 0.00000 0.00280 0.00280 1.34236 D43 1.25091 -0.00001 0.00000 -0.00121 -0.00121 1.24970 D44 -1.22283 -0.00001 0.00000 -0.00142 -0.00142 -1.22425 D45 0.90975 -0.00001 0.00000 0.00024 0.00024 0.90999 D46 1.94912 -0.00002 0.00000 -0.00270 -0.00270 1.94642 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.006221 0.001800 NO RMS Displacement 0.001854 0.001200 NO Predicted change in Energy=-4.475393D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444322 -1.298561 -0.915797 2 1 0 1.392561 -2.290102 -0.466103 3 1 0 0.618385 -1.197159 -1.613372 4 1 0 2.382086 -1.211994 -1.463775 5 6 0 1.393639 -0.246863 0.182260 6 6 0 0.026101 -0.213468 0.914404 7 1 0 0.151214 0.369231 1.826575 8 1 0 -0.250196 -1.232108 1.194628 9 6 0 -1.086315 0.386177 0.090357 10 1 0 -0.331651 1.040586 -0.813776 11 6 0 -1.979470 1.400944 0.747660 12 1 0 -1.384040 2.218144 1.152334 13 1 0 -2.690674 1.808196 0.030309 14 1 0 -2.534050 0.945911 1.573030 15 6 0 2.527335 -0.426189 1.176252 16 1 0 2.549481 0.398228 1.888239 17 1 0 2.391154 -1.356921 1.725985 18 1 0 3.484478 -0.466629 0.658055 19 8 0 1.589770 1.077586 -0.337145 20 8 0 0.687094 1.325752 -1.349885 21 1 0 -3.426842 -1.118908 -0.201704 22 8 0 -1.733951 -0.506330 -0.755796 23 8 0 -2.542732 -1.401553 0.052391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089982 0.000000 3 H 1.085848 1.763548 0.000000 4 H 1.089575 1.771109 1.770097 0.000000 5 C 1.521304 2.143642 2.174483 2.148938 0.000000 6 C 2.557032 2.843488 2.776347 3.493344 1.551551 7 H 3.460385 3.724160 3.808551 4.278255 2.151038 8 H 2.707342 2.564377 2.939476 3.741179 2.167438 9 C 3.202313 3.690114 2.883686 4.123018 2.561124 10 H 2.938724 3.766599 2.559184 3.586222 2.371970 11 C 4.666558 5.144670 4.367317 5.544462 3.796421 12 H 4.964273 5.536527 4.829403 5.726568 3.838334 13 H 5.257875 5.806486 4.762742 6.089887 4.574710 14 H 5.201861 5.481616 4.968275 6.168236 4.334016 15 C 2.512095 2.731156 3.467058 2.758320 1.518369 16 H 3.458770 3.756130 4.305308 3.722477 2.159277 17 H 2.806940 2.583266 3.784117 3.193063 2.147173 18 H 2.707648 2.994145 3.729283 2.504596 2.155525 19 O 2.449912 3.375922 2.783309 2.671935 1.436112 20 O 2.765654 3.788556 2.537562 3.053870 2.306468 21 H 4.926504 4.966714 4.285183 5.945177 4.913749 22 O 3.279428 3.611211 2.597337 4.235676 3.275529 23 O 4.104216 4.067540 3.578994 5.156406 4.104289 6 7 8 9 10 6 C 0.000000 7 H 1.089609 0.000000 8 H 1.092013 1.767703 0.000000 9 C 1.508673 2.132186 2.130106 0.000000 10 H 2.165004 2.766827 3.034050 1.347303 0.000000 11 C 2.580008 2.601596 3.181686 1.503172 2.298532 12 H 2.820965 2.496014 3.632028 2.138350 2.521855 13 H 3.499945 3.656983 4.068786 2.144694 2.620438 14 H 2.886576 2.758168 3.178513 2.146522 3.249056 15 C 2.523883 2.588738 2.892148 3.859737 3.779609 16 H 2.773080 2.399235 3.313199 4.056049 4.001804 17 H 2.749477 2.829673 2.697156 4.219770 4.428555 18 H 3.477094 3.629704 3.849891 4.684198 4.358994 19 O 2.382910 2.693121 3.326634 2.796826 1.980001 20 O 2.816578 3.360357 3.727694 2.470238 1.185991 21 H 3.740098 4.373895 3.471835 2.797972 3.823382 22 O 2.443997 3.314980 2.555863 1.389955 2.088720 23 O 2.958634 3.679776 2.566931 2.306203 3.406342 11 12 13 14 15 11 C 0.000000 12 H 1.089089 0.000000 13 H 1.089155 1.770393 0.000000 14 H 1.093549 1.765810 1.774276 0.000000 15 C 4.881946 4.721433 5.790793 5.259060 0.000000 16 H 4.776794 4.396162 5.735777 5.122656 1.089532 17 H 5.259781 5.230895 6.222400 5.439124 1.089502 18 H 5.774997 5.581648 6.610704 6.249411 1.089168 19 O 3.744441 3.516101 4.357868 4.546648 2.330395 20 O 3.393510 3.368540 3.680625 4.366175 3.582897 21 H 3.057095 4.140335 3.027162 2.865350 6.150679 22 O 2.440974 3.344571 2.624940 2.858775 4.679507 23 O 2.941879 3.956596 3.213233 2.796964 5.283936 16 17 18 19 20 16 H 0.000000 17 H 1.769730 0.000000 18 H 1.770749 1.768743 0.000000 19 O 2.516924 3.290220 2.639118 0.000000 20 O 3.848926 4.422842 3.881985 1.379149 0.000000 21 H 6.510453 6.133655 6.995070 5.478077 4.921295 22 O 5.114385 4.888684 5.406714 3.705560 3.093690 23 O 5.704401 5.210196 6.129288 4.834816 4.453801 21 22 23 21 H 0.000000 22 O 1.883654 0.000000 23 O 0.962343 1.452143 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 6 0 1.431577 -1.295082 -0.920027 2 1 0 1.380165 -2.286821 -0.470727 3 1 0 0.601539 -1.191116 -1.612339 4 1 0 2.366101 -1.210446 -1.473810 5 6 0 1.390396 -0.244065 0.179079 6 6 0 0.027560 -0.207805 0.919804 7 1 0 0.159838 0.373913 1.831590 8 1 0 -0.249513 -1.225960 1.201025 9 6 0 -1.088501 0.395206 0.103176 10 1 0 -0.337890 1.048399 -0.805201 11 6 0 -1.974989 1.411710 0.766791 12 1 0 -1.375001 2.227131 1.168310 13 1 0 -2.689657 1.821255 0.054204 14 1 0 -2.525518 0.957454 1.595295 15 6 0 2.529848 -0.426937 1.165816 16 1 0 2.558509 0.396902 1.878241 17 1 0 2.394797 -1.357729 1.715725 18 1 0 3.483622 -0.469377 0.641601 19 8 0 1.586567 1.080272 -0.340597 20 8 0 0.678183 1.331422 -1.347481 21 1 0 -3.434554 -1.103839 -0.175286 22 8 0 -1.743647 -0.495067 -0.739540 23 8 0 -2.549576 -1.388868 0.073060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9518492 0.9162129 0.8402608 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 616.4489601766 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 = 616.4333367979 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.70D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts30.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000244 -0.000019 0.000012 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 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) = -537.143620387 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7596, after 0.7501 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 6 0.000000723 -0.000002452 0.000002482 2 1 0.000001057 0.000001726 -0.000000146 3 1 -0.000000124 0.000000516 0.000000418 4 1 -0.000001299 0.000001028 -0.000000065 5 6 -0.000000216 0.000015700 -0.000004799 6 6 0.000000383 -0.000008148 -0.000001519 7 1 0.000001979 0.000001369 -0.000001774 8 1 -0.000000259 0.000001174 0.000000934 9 6 0.000007110 0.000011028 -0.000031232 10 1 0.000014049 0.000005147 -0.000006545 11 6 -0.000006156 -0.000006816 0.000002537 12 1 -0.000000822 -0.000004982 0.000004227 13 1 0.000003530 0.000001804 0.000001262 14 1 -0.000004543 0.000002391 0.000000400 15 6 -0.000001704 -0.000003701 0.000000811 16 1 0.000000636 0.000000017 -0.000001704 17 1 -0.000000129 0.000001809 -0.000000309 18 1 -0.000001391 -0.000000230 0.000000054 19 8 -0.000014857 -0.000001316 -0.000014057 20 8 0.000000330 -0.000009157 0.000024004 21 1 -0.000001457 -0.000005127 0.000010473 22 8 0.000055402 0.000040857 -0.000006533 23 8 -0.000052243 -0.000042637 0.000021081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055402 RMS 0.000013715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076266 RMS 0.000008925 Search for a saddle point. Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.24248 0.00052 0.00248 0.00308 0.00352 Eigenvalues --- 0.00615 0.00734 0.01346 0.02863 0.03371 Eigenvalues --- 0.03641 0.04138 0.04322 0.04386 0.04469 Eigenvalues --- 0.04523 0.04693 0.05530 0.05647 0.07115 Eigenvalues --- 0.07564 0.07627 0.10534 0.11441 0.11943 Eigenvalues --- 0.12111 0.12427 0.12575 0.13347 0.14161 Eigenvalues --- 0.14413 0.14728 0.14891 0.15488 0.17174 Eigenvalues --- 0.19015 0.19590 0.21472 0.22018 0.22802 Eigenvalues --- 0.23601 0.25554 0.27303 0.27694 0.28541 Eigenvalues --- 0.29364 0.31239 0.32350 0.32651 0.33007 Eigenvalues --- 0.33094 0.33176 0.33226 0.33361 0.33389 Eigenvalues --- 0.33666 0.33758 0.34539 0.38808 0.49051 Eigenvalues --- 0.58572 0.72179 1.32261 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 R22 1 -0.92398 0.17829 0.11883 -0.11041 0.07894 A34 A11 A18 D33 D43 1 0.07828 0.07579 -0.06640 0.06054 0.05980 RFO step: Lambda0=1.225542667D-09 Lambda=-1.14334477D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108639 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05977 0.00000 0.00000 0.00000 0.00000 2.05977 R2 2.05196 0.00000 0.00000 0.00001 0.00001 2.05196 R3 2.05900 0.00000 0.00000 -0.00001 -0.00001 2.05899 R4 2.87485 0.00000 0.00000 0.00000 0.00000 2.87485 R5 2.93201 0.00000 0.00000 0.00000 0.00000 2.93201 R6 2.86930 0.00000 0.00000 -0.00001 -0.00001 2.86929 R7 2.71386 -0.00001 0.00000 -0.00007 -0.00007 2.71379 R8 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R9 2.06361 0.00000 0.00000 -0.00002 -0.00002 2.06359 R10 2.85098 0.00000 0.00000 0.00006 0.00006 2.85104 R11 2.84058 0.00000 0.00000 0.00003 0.00003 2.84061 R12 2.62663 -0.00001 0.00000 -0.00011 -0.00011 2.62652 R13 2.24120 -0.00002 0.00000 0.00007 0.00007 2.24127 R14 2.05808 0.00000 0.00000 -0.00001 -0.00001 2.05807 R15 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R16 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 R17 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R18 2.05886 0.00000 0.00000 -0.00001 -0.00001 2.05885 R19 2.05823 0.00000 0.00000 0.00000 0.00000 2.05822 R20 2.60621 -0.00002 0.00000 -0.00023 -0.00023 2.60599 R21 1.81857 0.00000 0.00000 0.00000 0.00000 1.81856 R22 2.74415 0.00008 0.00000 0.00053 0.00053 2.74468 A1 1.89007 0.00000 0.00000 0.00002 0.00002 1.89009 A2 1.89720 0.00000 0.00000 0.00000 0.00000 1.89720 A3 1.90658 0.00000 0.00000 -0.00005 -0.00005 1.90653 A4 1.90090 0.00000 0.00000 0.00000 0.00000 1.90090 A5 1.95389 0.00000 0.00000 0.00006 0.00006 1.95396 A6 1.91427 0.00000 0.00000 -0.00002 -0.00002 1.91424 A7 1.96583 0.00000 0.00000 -0.00007 -0.00007 1.96576 A8 1.94549 0.00000 0.00000 0.00001 0.00001 1.94550 A9 1.95191 0.00000 0.00000 0.00001 0.00001 1.95193 A10 1.93022 0.00000 0.00000 -0.00003 -0.00003 1.93018 A11 1.84543 0.00000 0.00000 0.00004 0.00004 1.84546 A12 1.81699 0.00000 0.00000 0.00006 0.00006 1.81705 A13 1.88109 0.00000 0.00000 -0.00001 -0.00001 1.88108 A14 1.90077 0.00000 0.00000 -0.00002 -0.00002 1.90076 A15 1.98309 0.00000 0.00000 -0.00003 -0.00003 1.98306 A16 1.88922 0.00000 0.00000 0.00003 0.00003 1.88925 A17 1.90643 0.00000 0.00000 0.00009 0.00009 1.90652 A18 1.90113 0.00000 0.00000 -0.00005 -0.00005 1.90108 A19 2.05737 0.00000 0.00000 -0.00005 -0.00005 2.05732 A20 2.00518 0.00000 0.00000 -0.00005 -0.00005 2.00513 A21 2.00736 0.00000 0.00000 -0.00002 -0.00002 2.00734 A22 1.92216 0.00000 0.00000 0.00000 0.00000 1.92216 A23 1.93094 0.00000 0.00000 0.00003 0.00003 1.93098 A24 1.92886 0.00001 0.00000 0.00001 0.00001 1.92887 A25 1.89775 0.00000 0.00000 -0.00001 -0.00001 1.89775 A26 1.88498 0.00000 0.00000 -0.00003 -0.00003 1.88495 A27 1.89816 0.00000 0.00000 0.00000 0.00000 1.89815 A28 1.93222 0.00000 0.00000 -0.00010 -0.00010 1.93213 A29 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A30 1.92737 0.00000 0.00000 0.00009 0.00009 1.92747 A31 1.89570 0.00000 0.00000 -0.00002 -0.00002 1.89568 A32 1.89773 0.00000 0.00000 0.00001 0.00001 1.89774 A33 1.89461 0.00000 0.00000 0.00001 0.00001 1.89463 A34 1.92000 0.00000 0.00000 -0.00004 -0.00004 1.91996 A35 1.75892 0.00000 0.00000 -0.00001 -0.00001 1.75890 A36 1.89289 0.00003 0.00000 0.00021 0.00021 1.89310 A37 1.75551 0.00002 0.00000 0.00002 0.00002 1.75553 D1 -1.16529 0.00000 0.00000 -0.00177 -0.00177 -1.16706 D2 1.01624 0.00000 0.00000 -0.00186 -0.00186 1.01438 D3 3.04233 0.00000 0.00000 -0.00178 -0.00178 3.04055 D4 0.92803 0.00000 0.00000 -0.00174 -0.00174 0.92629 D5 3.10956 0.00000 0.00000 -0.00184 -0.00184 3.10773 D6 -1.14754 0.00000 0.00000 -0.00175 -0.00175 -1.14928 D7 3.04018 0.00000 0.00000 -0.00172 -0.00172 3.03846 D8 -1.06148 0.00000 0.00000 -0.00181 -0.00181 -1.06329 D9 0.96461 0.00000 0.00000 -0.00172 -0.00172 0.96288 D10 2.89638 0.00000 0.00000 -0.00051 -0.00051 2.89587 D11 0.85058 0.00000 0.00000 -0.00053 -0.00053 0.85005 D12 -1.27177 0.00000 0.00000 -0.00043 -0.00043 -1.27220 D13 0.70653 0.00000 0.00000 -0.00044 -0.00044 0.70609 D14 -1.33927 0.00000 0.00000 -0.00046 -0.00046 -1.33973 D15 2.82156 0.00000 0.00000 -0.00036 -0.00036 2.82121 D16 -1.25012 0.00000 0.00000 -0.00051 -0.00051 -1.25063 D17 2.98726 0.00000 0.00000 -0.00053 -0.00053 2.98673 D18 0.86491 0.00000 0.00000 -0.00043 -0.00043 0.86448 D19 3.02590 0.00000 0.00000 -0.00195 -0.00195 3.02395 D20 -1.16485 0.00000 0.00000 -0.00203 -0.00203 -1.16688 D21 0.92319 0.00000 0.00000 -0.00196 -0.00196 0.92123 D22 -1.05601 0.00000 0.00000 -0.00206 -0.00206 -1.05808 D23 1.03642 0.00000 0.00000 -0.00214 -0.00214 1.03427 D24 3.12446 0.00000 0.00000 -0.00207 -0.00207 3.12239 D25 0.91882 0.00000 0.00000 -0.00201 -0.00201 0.91681 D26 3.01125 0.00000 0.00000 -0.00209 -0.00209 3.00916 D27 -1.18389 0.00000 0.00000 -0.00202 -0.00202 -1.18591 D28 0.94473 0.00000 0.00000 -0.00017 -0.00017 0.94456 D29 -1.20082 0.00000 0.00000 -0.00012 -0.00012 -1.20093 D30 3.04751 0.00000 0.00000 -0.00012 -0.00012 3.04739 D31 -2.32956 0.00000 0.00000 0.00047 0.00047 -2.32909 D32 1.49970 0.00000 0.00000 0.00064 0.00064 1.50034 D33 -0.22877 0.00000 0.00000 0.00050 0.00050 -0.22828 D34 -2.68270 0.00000 0.00000 0.00067 0.00067 -2.68203 D35 1.83148 0.00000 0.00000 0.00055 0.00055 1.83202 D36 -0.62245 0.00000 0.00000 0.00072 0.00072 -0.62173 D37 0.97056 0.00000 0.00000 -0.00110 -0.00110 0.96946 D38 3.06907 0.00000 0.00000 -0.00109 -0.00109 3.06797 D39 -1.11073 0.00000 0.00000 -0.00107 -0.00107 -1.11180 D40 -2.85952 -0.00001 0.00000 -0.00129 -0.00129 -2.86081 D41 -0.76102 -0.00001 0.00000 -0.00128 -0.00128 -0.76230 D42 1.34236 -0.00001 0.00000 -0.00125 -0.00125 1.34111 D43 1.24970 0.00000 0.00000 0.00040 0.00040 1.25010 D44 -1.22425 0.00001 0.00000 0.00058 0.00058 -1.22367 D45 0.90999 0.00000 0.00000 0.00027 0.00027 0.91026 D46 1.94642 -0.00001 0.00000 -0.00142 -0.00142 1.94500 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004743 0.001800 NO RMS Displacement 0.001086 0.001200 YES Predicted change in Energy=-5.655447D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444778 -1.298453 -0.915875 2 1 0 1.395071 -2.290041 -0.466054 3 1 0 0.617928 -1.198388 -1.612568 4 1 0 2.381810 -1.210448 -1.464868 5 6 0 1.393702 -0.246814 0.182224 6 6 0 0.026050 -0.213918 0.914182 7 1 0 0.150991 0.368322 1.826671 8 1 0 -0.250188 -1.232728 1.193814 9 6 0 -1.086318 0.385967 0.090193 10 1 0 -0.331764 1.040242 -0.813947 11 6 0 -1.979295 1.400801 0.747670 12 1 0 -1.383628 2.217303 1.153385 13 1 0 -2.689763 1.809072 0.030172 14 1 0 -2.534713 0.945499 1.572328 15 6 0 2.527276 -0.425932 1.176385 16 1 0 2.550262 0.399510 1.887157 17 1 0 2.390104 -1.355699 1.727498 18 1 0 3.484382 -0.468137 0.658265 19 8 0 1.589506 1.077688 -0.337076 20 8 0 0.687060 1.325504 -1.349942 21 1 0 -3.427652 -1.117530 -0.201034 22 8 0 -1.734163 -0.506435 -0.755813 23 8 0 -2.543737 -1.401415 0.052357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089981 0.000000 3 H 1.085852 1.763563 0.000000 4 H 1.089571 1.771103 1.770096 0.000000 5 C 1.521306 2.143605 2.174534 2.148920 0.000000 6 C 2.556974 2.844214 2.775602 3.493215 1.551553 7 H 3.460286 3.724409 3.808015 4.278235 2.151030 8 H 2.707031 2.565141 2.937786 3.741189 2.167421 9 C 3.202483 3.691575 2.883407 4.122459 2.561129 10 H 2.938705 3.767463 2.559527 3.585078 2.371941 11 C 4.666651 5.146045 4.367159 5.543751 3.796244 12 H 4.964097 5.537138 4.829458 5.725665 3.837784 13 H 5.257960 5.808170 4.762796 6.088800 4.574327 14 H 5.202195 5.483332 4.967793 6.168052 4.334333 15 C 2.512100 2.730274 3.467068 2.759138 1.518364 16 H 3.458636 3.755763 4.305261 3.722420 2.159205 17 H 2.807907 2.583555 3.784363 3.195679 2.147165 18 H 2.706904 2.991430 3.729144 2.504872 2.155585 19 O 2.449898 3.375802 2.784128 2.671184 1.436077 20 O 2.765447 3.788761 2.538461 3.052284 2.306309 21 H 4.927911 4.970279 4.285520 5.946070 4.914314 22 O 3.280028 3.613491 2.597145 4.235520 3.275798 23 O 4.105646 4.070948 3.579011 5.157465 4.105288 6 7 8 9 10 6 C 0.000000 7 H 1.089610 0.000000 8 H 1.092005 1.767715 0.000000 9 C 1.508703 2.132276 2.130086 0.000000 10 H 2.165036 2.767199 3.033835 1.347182 0.000000 11 C 2.580010 2.601609 3.181875 1.503186 2.298480 12 H 2.820505 2.495415 3.631671 2.138354 2.522357 13 H 3.499944 3.656918 4.069169 2.144729 2.619884 14 H 2.887026 2.758774 3.179151 2.146543 3.249042 15 C 2.523852 2.588521 2.892322 3.859671 3.779577 16 H 2.773917 2.400236 3.314732 4.056350 4.001572 17 H 2.748435 2.827669 2.696495 4.218967 4.428097 18 H 3.477094 3.629922 3.849471 4.684389 4.359540 19 O 2.382916 2.693385 3.326578 2.796618 1.979921 20 O 2.816561 3.360719 3.727423 2.470140 1.186030 21 H 3.740091 4.373332 3.472053 2.797706 3.823109 22 O 2.443932 3.314850 2.555529 1.389896 2.088615 23 O 2.959172 3.679907 2.567440 2.306563 3.406611 11 12 13 14 15 11 C 0.000000 12 H 1.089082 0.000000 13 H 1.089153 1.770382 0.000000 14 H 1.093549 1.765784 1.774273 0.000000 15 C 4.881591 4.720423 5.790211 5.259404 0.000000 16 H 4.776808 4.395256 5.735252 5.123885 1.089533 17 H 5.258327 5.228480 6.221073 5.438145 1.089499 18 H 5.775179 5.581600 6.610617 6.250071 1.089166 19 O 3.743984 3.515640 4.356827 4.546701 2.330418 20 O 3.393390 3.368932 3.679876 4.366222 3.582771 21 H 3.056103 4.139275 3.027034 2.863258 6.151159 22 O 2.440922 3.344646 2.625360 2.858187 4.679715 23 O 2.941847 3.956417 3.213882 2.796140 5.284901 16 17 18 19 20 16 H 0.000000 17 H 1.769718 0.000000 18 H 1.770753 1.768748 0.000000 19 O 2.515987 3.290106 2.640234 0.000000 20 O 3.848090 4.422652 3.882661 1.379029 0.000000 21 H 6.511329 6.133698 6.995450 5.478081 4.921306 22 O 5.114912 4.888524 5.406876 3.705613 3.093754 23 O 5.706019 5.210660 6.129956 4.835422 4.454276 21 22 23 21 H 0.000000 22 O 1.883911 0.000000 23 O 0.962343 1.452425 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 6 0 1.432027 -1.295061 -0.920072 2 1 0 1.382591 -2.286845 -0.470650 3 1 0 0.601088 -1.192371 -1.611498 4 1 0 2.365823 -1.209063 -1.474863 5 6 0 1.390534 -0.244091 0.179070 6 6 0 0.027585 -0.208217 0.919609 7 1 0 0.159736 0.373041 1.831708 8 1 0 -0.249513 -1.226517 1.200245 9 6 0 -1.088379 0.395117 0.103033 10 1 0 -0.337826 1.048109 -0.805356 11 6 0 -1.974608 1.411762 0.766812 12 1 0 -1.374314 2.226439 1.169363 13 1 0 -2.688506 1.822373 0.054069 14 1 0 -2.526017 0.957290 1.594612 15 6 0 2.529851 -0.426836 1.165980 16 1 0 2.559411 0.398030 1.877179 17 1 0 2.393746 -1.356647 1.717284 18 1 0 3.483581 -0.471121 0.641843 19 8 0 1.586485 1.080280 -0.340508 20 8 0 0.678350 1.331144 -1.347523 21 1 0 -3.435348 -1.102157 -0.174580 22 8 0 -1.743803 -0.495007 -0.739528 23 8 0 -2.550595 -1.388492 0.073066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9520664 0.9160520 0.8401727 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 616.4394757618 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 = 616.4238521323 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.70D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts30.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000006 0.000041 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 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) = -537.143620356 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7596, after 0.7501 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 6 -0.000003143 0.000001066 -0.000001955 2 1 -0.000003224 0.000000116 -0.000000078 3 1 0.000001679 0.000002322 -0.000001885 4 1 0.000002092 -0.000001942 0.000001719 5 6 0.000001541 -0.000014238 0.000004900 6 6 -0.000001314 0.000006330 0.000003253 7 1 -0.000000415 0.000001913 -0.000001169 8 1 0.000002203 -0.000000979 0.000002762 9 6 -0.000006336 -0.000005681 0.000016240 10 1 -0.000016235 -0.000006062 0.000008685 11 6 0.000001437 0.000000752 -0.000000010 12 1 0.000000208 0.000000376 -0.000000280 13 1 -0.000001280 -0.000000609 -0.000000302 14 1 0.000000515 -0.000001012 -0.000000168 15 6 0.000003007 0.000001951 -0.000000672 16 1 -0.000003141 -0.000002283 0.000003263 17 1 0.000003349 -0.000002629 -0.000003782 18 1 0.000000868 0.000005619 -0.000000007 19 8 0.000017662 0.000000115 0.000017724 20 8 -0.000002773 0.000012126 -0.000032953 21 1 0.000000365 0.000002529 -0.000004341 22 8 -0.000043232 -0.000040179 0.000011702 23 8 0.000046169 0.000040397 -0.000022648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046169 RMS 0.000012603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068030 RMS 0.000008336 Search for a saddle point. Step number 8 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24282 0.00107 0.00257 0.00302 0.00353 Eigenvalues --- 0.00622 0.00727 0.01336 0.02862 0.03365 Eigenvalues --- 0.03642 0.04136 0.04322 0.04386 0.04468 Eigenvalues --- 0.04524 0.04693 0.05530 0.05648 0.07115 Eigenvalues --- 0.07565 0.07627 0.10534 0.11442 0.11943 Eigenvalues --- 0.12111 0.12427 0.12577 0.13339 0.14164 Eigenvalues --- 0.14417 0.14729 0.14891 0.15488 0.17175 Eigenvalues --- 0.19015 0.19590 0.21472 0.22012 0.22805 Eigenvalues --- 0.23620 0.25579 0.27314 0.27697 0.28543 Eigenvalues --- 0.29389 0.31257 0.32350 0.32652 0.33007 Eigenvalues --- 0.33095 0.33176 0.33226 0.33362 0.33391 Eigenvalues --- 0.33670 0.33763 0.34539 0.38787 0.49054 Eigenvalues --- 0.58577 0.72179 1.32262 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 R22 1 -0.92409 0.17832 0.11886 -0.10995 0.07952 A34 A11 A18 D43 D33 1 0.07827 0.07580 -0.06626 0.06000 0.05881 RFO step: Lambda0=1.311511968D-09 Lambda=-1.39926122D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115597 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05977 0.00000 0.00000 -0.00001 -0.00001 2.05976 R2 2.05196 0.00000 0.00000 -0.00001 -0.00001 2.05195 R3 2.05899 0.00000 0.00000 0.00001 0.00001 2.05900 R4 2.87485 0.00000 0.00000 -0.00001 -0.00001 2.87484 R5 2.93201 0.00000 0.00000 -0.00002 -0.00002 2.93199 R6 2.86929 0.00000 0.00000 0.00000 0.00000 2.86930 R7 2.71379 0.00001 0.00000 0.00004 0.00004 2.71384 R8 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R9 2.06359 0.00000 0.00000 0.00001 0.00001 2.06360 R10 2.85104 0.00000 0.00000 -0.00004 -0.00004 2.85099 R11 2.84061 0.00000 0.00000 -0.00001 -0.00001 2.84060 R12 2.62652 0.00001 0.00000 0.00005 0.00005 2.62657 R13 2.24127 0.00002 0.00000 -0.00003 -0.00003 2.24124 R14 2.05807 0.00000 0.00000 0.00000 0.00000 2.05806 R15 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R16 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 R17 2.05892 0.00000 0.00000 0.00000 0.00000 2.05891 R18 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R19 2.05822 0.00000 0.00000 0.00000 0.00000 2.05823 R20 2.60599 0.00003 0.00000 0.00009 0.00009 2.60607 R21 1.81856 0.00000 0.00000 0.00000 0.00000 1.81856 R22 2.74468 -0.00007 0.00000 -0.00017 -0.00017 2.74451 A1 1.89009 0.00000 0.00000 -0.00002 -0.00002 1.89007 A2 1.89720 0.00000 0.00000 0.00001 0.00001 1.89720 A3 1.90653 0.00000 0.00000 0.00005 0.00005 1.90658 A4 1.90090 0.00000 0.00000 0.00001 0.00001 1.90091 A5 1.95396 0.00000 0.00000 -0.00007 -0.00007 1.95388 A6 1.91424 0.00000 0.00000 0.00003 0.00003 1.91427 A7 1.96576 0.00000 0.00000 0.00009 0.00009 1.96585 A8 1.94550 0.00000 0.00000 -0.00004 -0.00004 1.94547 A9 1.95193 0.00000 0.00000 0.00001 0.00001 1.95194 A10 1.93018 0.00000 0.00000 0.00001 0.00001 1.93019 A11 1.84546 0.00000 0.00000 -0.00005 -0.00005 1.84541 A12 1.81705 0.00000 0.00000 -0.00003 -0.00003 1.81702 A13 1.88108 0.00000 0.00000 -0.00003 -0.00003 1.88104 A14 1.90076 0.00000 0.00000 0.00006 0.00006 1.90081 A15 1.98306 0.00000 0.00000 0.00001 0.00001 1.98307 A16 1.88925 0.00000 0.00000 -0.00001 -0.00001 1.88924 A17 1.90652 0.00000 0.00000 -0.00008 -0.00008 1.90644 A18 1.90108 0.00000 0.00000 0.00006 0.00006 1.90114 A19 2.05732 0.00000 0.00000 0.00004 0.00004 2.05736 A20 2.00513 0.00000 0.00000 0.00000 0.00000 2.00513 A21 2.00734 0.00000 0.00000 -0.00003 -0.00003 2.00730 A22 1.92216 0.00000 0.00000 0.00003 0.00003 1.92219 A23 1.93098 0.00000 0.00000 -0.00001 -0.00001 1.93097 A24 1.92887 0.00000 0.00000 -0.00001 -0.00001 1.92886 A25 1.89775 0.00000 0.00000 0.00000 0.00000 1.89775 A26 1.88495 0.00000 0.00000 0.00001 0.00001 1.88496 A27 1.89815 0.00000 0.00000 -0.00001 -0.00001 1.89814 A28 1.93213 0.00000 0.00000 0.00011 0.00011 1.93223 A29 1.91546 0.00000 0.00000 -0.00001 -0.00001 1.91545 A30 1.92747 0.00000 0.00000 -0.00009 -0.00009 1.92737 A31 1.89568 0.00000 0.00000 0.00002 0.00002 1.89570 A32 1.89774 0.00000 0.00000 -0.00001 -0.00001 1.89773 A33 1.89463 0.00000 0.00000 -0.00002 -0.00002 1.89461 A34 1.91996 0.00000 0.00000 0.00007 0.00007 1.92002 A35 1.75890 0.00000 0.00000 0.00008 0.00008 1.75898 A36 1.89310 -0.00003 0.00000 -0.00005 -0.00005 1.89306 A37 1.75553 -0.00001 0.00000 0.00002 0.00002 1.75554 D1 -1.16706 0.00000 0.00000 0.00212 0.00212 -1.16495 D2 1.01438 0.00000 0.00000 0.00217 0.00217 1.01655 D3 3.04055 0.00000 0.00000 0.00211 0.00211 3.04266 D4 0.92629 0.00000 0.00000 0.00208 0.00208 0.92837 D5 3.10773 0.00000 0.00000 0.00214 0.00214 3.10986 D6 -1.14928 0.00000 0.00000 0.00208 0.00208 -1.14720 D7 3.03846 0.00000 0.00000 0.00206 0.00206 3.04052 D8 -1.06329 0.00000 0.00000 0.00211 0.00211 -1.06118 D9 0.96288 0.00000 0.00000 0.00206 0.00206 0.96494 D10 2.89587 0.00000 0.00000 0.00066 0.00066 2.89653 D11 0.85005 0.00000 0.00000 0.00066 0.00066 0.85071 D12 -1.27220 0.00000 0.00000 0.00054 0.00054 -1.27166 D13 0.70609 0.00000 0.00000 0.00063 0.00063 0.70672 D14 -1.33973 0.00000 0.00000 0.00063 0.00063 -1.33910 D15 2.82121 0.00000 0.00000 0.00051 0.00051 2.82172 D16 -1.25063 0.00000 0.00000 0.00069 0.00069 -1.24995 D17 2.98673 0.00000 0.00000 0.00069 0.00069 2.98742 D18 0.86448 0.00000 0.00000 0.00057 0.00057 0.86505 D19 3.02395 0.00000 0.00000 0.00207 0.00207 3.02602 D20 -1.16688 0.00000 0.00000 0.00216 0.00216 -1.16473 D21 0.92123 0.00000 0.00000 0.00208 0.00208 0.92331 D22 -1.05808 0.00000 0.00000 0.00217 0.00217 -1.05591 D23 1.03427 0.00000 0.00000 0.00226 0.00226 1.03653 D24 3.12239 0.00000 0.00000 0.00217 0.00217 3.12456 D25 0.91681 0.00000 0.00000 0.00210 0.00210 0.91891 D26 3.00916 0.00000 0.00000 0.00219 0.00219 3.01135 D27 -1.18591 0.00000 0.00000 0.00211 0.00211 -1.18380 D28 0.94456 0.00000 0.00000 0.00027 0.00027 0.94483 D29 -1.20093 0.00000 0.00000 0.00019 0.00019 -1.20074 D30 3.04739 0.00000 0.00000 0.00021 0.00021 3.04760 D31 -2.32909 0.00000 0.00000 -0.00099 -0.00099 -2.33008 D32 1.50034 0.00000 0.00000 -0.00098 -0.00098 1.49935 D33 -0.22828 0.00000 0.00000 -0.00109 -0.00109 -0.22936 D34 -2.68203 0.00000 0.00000 -0.00108 -0.00108 -2.68311 D35 1.83202 0.00000 0.00000 -0.00111 -0.00111 1.83091 D36 -0.62173 0.00000 0.00000 -0.00111 -0.00111 -0.62284 D37 0.96946 0.00000 0.00000 -0.00010 -0.00010 0.96937 D38 3.06797 0.00000 0.00000 -0.00008 -0.00008 3.06789 D39 -1.11180 0.00000 0.00000 -0.00012 -0.00012 -1.11192 D40 -2.86081 0.00000 0.00000 -0.00009 -0.00009 -2.86090 D41 -0.76230 0.00000 0.00000 -0.00008 -0.00008 -0.76238 D42 1.34111 0.00000 0.00000 -0.00011 -0.00011 1.34100 D43 1.25010 0.00000 0.00000 -0.00017 -0.00017 1.24993 D44 -1.22367 0.00000 0.00000 -0.00019 -0.00019 -1.22386 D45 0.91026 0.00000 0.00000 -0.00028 -0.00028 0.90998 D46 1.94500 0.00000 0.00000 0.00024 0.00024 1.94524 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005656 0.001800 NO RMS Displacement 0.001156 0.001200 YES Predicted change in Energy=-6.930730D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444225 -1.298671 -0.915731 2 1 0 1.392078 -2.290135 -0.465918 3 1 0 0.618426 -1.197091 -1.613440 4 1 0 2.382100 -1.212470 -1.463575 5 6 0 1.393702 -0.246822 0.182185 6 6 0 0.026242 -0.213214 0.914444 7 1 0 0.151497 0.369737 1.826433 8 1 0 -0.250084 -1.231759 1.194976 9 6 0 -1.086221 0.386270 0.090330 10 1 0 -0.331618 1.040724 -0.813721 11 6 0 -1.979716 1.400726 0.747674 12 1 0 -1.384467 2.217420 1.153612 13 1 0 -2.690162 1.808788 0.030032 14 1 0 -2.535180 0.945140 1.572145 15 6 0 2.527445 -0.426158 1.176118 16 1 0 2.549669 0.398272 1.888086 17 1 0 2.391259 -1.356873 1.725873 18 1 0 3.484556 -0.466646 0.657868 19 8 0 1.589889 1.077545 -0.337381 20 8 0 0.687140 1.325722 -1.349950 21 1 0 -3.426764 -1.118429 -0.201322 22 8 0 -1.733611 -0.506360 -0.755824 23 8 0 -2.542707 -1.401745 0.052212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089978 0.000000 3 H 1.085846 1.763544 0.000000 4 H 1.089574 1.771108 1.770096 0.000000 5 C 1.521301 2.143634 2.174473 2.148938 0.000000 6 C 2.557036 2.843327 2.776490 3.493358 1.551541 7 H 3.460374 3.724088 3.808635 4.278214 2.150992 8 H 2.707443 2.564259 2.939850 3.741211 2.167460 9 C 3.202240 3.689785 2.883693 4.123086 2.561105 10 H 2.938842 3.766525 2.559287 3.586566 2.371989 11 C 4.666586 5.144342 4.367362 5.544714 3.796595 12 H 4.964532 5.536256 4.829808 5.727202 3.838539 13 H 5.257748 5.806187 4.762674 6.089885 4.574563 14 H 5.201911 5.481246 4.968132 6.168510 4.334614 15 C 2.512065 2.731254 3.467034 2.758149 1.518367 16 H 3.458758 3.756179 4.305295 3.722391 2.159283 17 H 2.806836 2.583271 3.784109 3.192728 2.147162 18 H 2.707661 2.994407 3.729221 2.504432 2.155520 19 O 2.449919 3.375932 2.783170 2.672093 1.436101 20 O 2.765712 3.788518 2.537466 3.054214 2.306418 21 H 4.926398 4.966300 4.285303 5.945168 4.913620 22 O 3.279020 3.610516 2.597055 4.235396 3.275257 23 O 4.104042 4.066967 3.578972 5.156273 4.104394 6 7 8 9 10 6 C 0.000000 7 H 1.089607 0.000000 8 H 1.092012 1.767709 0.000000 9 C 1.508681 2.132199 2.130114 0.000000 10 H 2.164943 2.766593 3.034088 1.347236 0.000000 11 C 2.580016 2.601678 3.181459 1.503182 2.298648 12 H 2.820511 2.495158 3.631167 2.138371 2.522599 13 H 3.499932 3.656905 4.068906 2.144719 2.620032 14 H 2.887081 2.759345 3.178492 2.146531 3.249181 15 C 2.523853 2.588723 2.892061 3.859735 3.779608 16 H 2.773008 2.399134 3.313008 4.056077 4.001789 17 H 2.749487 2.829810 2.697072 4.219764 4.428551 18 H 3.477067 3.629650 3.849860 4.684182 4.359004 19 O 2.382880 2.692964 3.326636 2.796848 1.980011 20 O 2.816486 3.360094 3.727700 2.470179 1.186015 21 H 3.740000 4.373829 3.471856 2.797735 3.823206 22 O 2.443934 3.315001 2.555911 1.389921 2.088638 23 O 2.958978 3.680318 2.567279 2.306469 3.406524 11 12 13 14 15 11 C 0.000000 12 H 1.089080 0.000000 13 H 1.089154 1.770381 0.000000 14 H 1.093551 1.765788 1.774266 0.000000 15 C 4.882168 4.721448 5.790675 5.259988 0.000000 16 H 4.777110 4.396155 5.735656 5.123922 1.089531 17 H 5.259909 5.230599 6.222389 5.439917 1.089499 18 H 5.775241 5.581878 6.610515 6.250301 1.089166 19 O 3.744845 3.516983 4.357584 4.547529 2.330411 20 O 3.393784 3.369644 3.680199 4.366558 3.582852 21 H 3.056254 4.139410 3.027327 2.863290 6.150543 22 O 2.440912 3.344672 2.625351 2.858113 4.679256 23 O 2.941848 3.956382 3.213993 2.796090 5.284068 16 17 18 19 20 16 H 0.000000 17 H 1.769728 0.000000 18 H 1.770743 1.768739 0.000000 19 O 2.517001 3.290228 2.639092 0.000000 20 O 3.848903 4.422785 3.881939 1.379074 0.000000 21 H 6.510281 6.133541 6.994953 5.477921 4.921120 22 O 5.114206 4.888430 5.406419 3.705334 3.093468 23 O 5.704628 5.210295 6.129366 4.834977 4.453880 21 22 23 21 H 0.000000 22 O 1.883844 0.000000 23 O 0.962343 1.452333 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 6 0 1.431437 -1.295236 -0.919809 2 1 0 1.379614 -2.286874 -0.470341 3 1 0 0.601557 -1.191115 -1.612282 4 1 0 2.366087 -1.211007 -1.473439 5 6 0 1.390401 -0.244014 0.179103 6 6 0 0.027626 -0.207487 0.919906 7 1 0 0.160030 0.374525 1.831484 8 1 0 -0.249495 -1.225530 1.201478 9 6 0 -1.088453 0.395339 0.103152 10 1 0 -0.337870 1.048521 -0.805154 11 6 0 -1.975285 1.411577 0.766737 12 1 0 -1.375471 2.226503 1.169497 13 1 0 -2.689171 1.821904 0.053817 14 1 0 -2.526733 0.956818 1.594356 15 6 0 2.529872 -0.426863 1.165819 16 1 0 2.558603 0.397022 1.878184 17 1 0 2.394789 -1.357610 1.715793 18 1 0 3.483626 -0.469390 0.641578 19 8 0 1.586658 1.080212 -0.340794 20 8 0 0.678232 1.331338 -1.347542 21 1 0 -3.434532 -1.103304 -0.174888 22 8 0 -1.743345 -0.495092 -0.739540 23 8 0 -2.549622 -1.389002 0.072934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9518715 0.9162033 0.8402556 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 616.4483636829 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 = 616.4327401106 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.70D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts30.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000008 -0.000043 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 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) = -537.143620414 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7596, after 0.7501 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 6 0.000000122 0.000001494 -0.000001805 2 1 0.000001441 0.000000194 -0.000000036 3 1 -0.000000559 -0.000000666 0.000000684 4 1 -0.000000373 0.000001085 -0.000000943 5 6 0.000001161 -0.000004286 0.000001875 6 6 -0.000001099 0.000002425 0.000000654 7 1 -0.000000692 -0.000000727 0.000000406 8 1 0.000001091 -0.000000809 -0.000000914 9 6 -0.000002840 -0.000004200 0.000006895 10 1 -0.000006292 -0.000002180 0.000003186 11 6 0.000001274 0.000001140 -0.000001168 12 1 -0.000000069 0.000000003 -0.000000293 13 1 -0.000000954 -0.000001059 0.000000305 14 1 0.000000700 -0.000000501 0.000000421 15 6 0.000000481 0.000000108 0.000000226 16 1 0.000000627 0.000000840 -0.000000817 17 1 -0.000000198 0.000000793 0.000000557 18 1 0.000000046 -0.000000575 -0.000000366 19 8 0.000006181 0.000000654 0.000008943 20 8 -0.000001283 0.000004956 -0.000012839 21 1 0.000000312 0.000000650 -0.000001488 22 8 -0.000017415 -0.000015257 0.000005115 23 8 0.000018340 0.000015919 -0.000008598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018340 RMS 0.000004997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026858 RMS 0.000003304 Search for a saddle point. Step number 9 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24314 0.00154 0.00244 0.00268 0.00344 Eigenvalues --- 0.00613 0.00742 0.01336 0.02863 0.03363 Eigenvalues --- 0.03645 0.04134 0.04322 0.04385 0.04468 Eigenvalues --- 0.04524 0.04693 0.05529 0.05647 0.07115 Eigenvalues --- 0.07566 0.07627 0.10535 0.11442 0.11945 Eigenvalues --- 0.12111 0.12428 0.12589 0.13368 0.14177 Eigenvalues --- 0.14457 0.14749 0.14898 0.15488 0.17174 Eigenvalues --- 0.19017 0.19590 0.21476 0.22054 0.22811 Eigenvalues --- 0.23657 0.25619 0.27356 0.27702 0.28543 Eigenvalues --- 0.29442 0.31275 0.32351 0.32653 0.33007 Eigenvalues --- 0.33095 0.33176 0.33227 0.33363 0.33394 Eigenvalues --- 0.33674 0.33769 0.34540 0.38810 0.49056 Eigenvalues --- 0.58601 0.72180 1.32263 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 R22 1 -0.92428 0.17862 0.11887 -0.10927 0.07900 A34 A11 A18 D33 D43 1 0.07813 0.07595 -0.06617 0.05974 0.05919 RFO step: Lambda0=1.669039629D-10 Lambda=-1.37819401D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027333 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R2 2.05195 0.00000 0.00000 0.00000 0.00000 2.05195 R3 2.05900 0.00000 0.00000 0.00000 0.00000 2.05900 R4 2.87484 0.00000 0.00000 0.00000 0.00000 2.87485 R5 2.93199 0.00000 0.00000 0.00001 0.00001 2.93200 R6 2.86930 0.00000 0.00000 0.00000 0.00000 2.86930 R7 2.71384 0.00000 0.00000 0.00000 0.00000 2.71384 R8 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R9 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R10 2.85099 0.00000 0.00000 0.00000 0.00000 2.85099 R11 2.84060 0.00000 0.00000 0.00000 0.00000 2.84060 R12 2.62657 0.00000 0.00000 0.00002 0.00002 2.62659 R13 2.24124 0.00001 0.00000 -0.00002 -0.00002 2.24123 R14 2.05806 0.00000 0.00000 0.00000 0.00000 2.05807 R15 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R16 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 R17 2.05891 0.00000 0.00000 0.00000 0.00000 2.05892 R18 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R19 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R20 2.60607 0.00001 0.00000 0.00006 0.00006 2.60613 R21 1.81856 0.00000 0.00000 0.00000 0.00000 1.81857 R22 2.74451 -0.00003 0.00000 -0.00012 -0.00012 2.74439 A1 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A2 1.89720 0.00000 0.00000 0.00000 0.00000 1.89720 A3 1.90658 0.00000 0.00000 -0.00001 -0.00001 1.90656 A4 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A5 1.95388 0.00000 0.00000 0.00002 0.00002 1.95391 A6 1.91427 0.00000 0.00000 -0.00001 -0.00001 1.91426 A7 1.96585 0.00000 0.00000 -0.00002 -0.00002 1.96583 A8 1.94547 0.00000 0.00000 0.00001 0.00001 1.94548 A9 1.95194 0.00000 0.00000 -0.00001 -0.00001 1.95193 A10 1.93019 0.00000 0.00000 0.00001 0.00001 1.93020 A11 1.84541 0.00000 0.00000 0.00000 0.00000 1.84542 A12 1.81702 0.00000 0.00000 0.00001 0.00001 1.81703 A13 1.88104 0.00000 0.00000 0.00001 0.00001 1.88106 A14 1.90081 0.00000 0.00000 -0.00003 -0.00003 1.90079 A15 1.98307 0.00000 0.00000 0.00000 0.00000 1.98307 A16 1.88924 0.00000 0.00000 0.00000 0.00000 1.88924 A17 1.90644 0.00000 0.00000 0.00001 0.00001 1.90645 A18 1.90114 0.00000 0.00000 0.00001 0.00001 1.90114 A19 2.05736 0.00000 0.00000 0.00001 0.00001 2.05736 A20 2.00513 0.00000 0.00000 0.00002 0.00002 2.00515 A21 2.00730 0.00000 0.00000 0.00001 0.00001 2.00732 A22 1.92219 0.00000 0.00000 -0.00001 -0.00001 1.92217 A23 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A24 1.92886 0.00000 0.00000 0.00001 0.00001 1.92887 A25 1.89775 0.00000 0.00000 0.00000 0.00000 1.89775 A26 1.88496 0.00000 0.00000 0.00000 0.00000 1.88496 A27 1.89814 0.00000 0.00000 0.00000 0.00000 1.89814 A28 1.93223 0.00000 0.00000 -0.00002 -0.00002 1.93221 A29 1.91545 0.00000 0.00000 0.00000 0.00000 1.91546 A30 1.92737 0.00000 0.00000 0.00001 0.00001 1.92739 A31 1.89570 0.00000 0.00000 0.00000 0.00000 1.89570 A32 1.89773 0.00000 0.00000 0.00000 0.00000 1.89773 A33 1.89461 0.00000 0.00000 0.00000 0.00000 1.89461 A34 1.92002 0.00000 0.00000 -0.00003 -0.00003 1.92000 A35 1.75898 0.00000 0.00000 -0.00004 -0.00004 1.75894 A36 1.89306 -0.00001 0.00000 -0.00005 -0.00005 1.89301 A37 1.75554 0.00000 0.00000 0.00001 0.00001 1.75555 D1 -1.16495 0.00000 0.00000 -0.00059 -0.00059 -1.16554 D2 1.01655 0.00000 0.00000 -0.00059 -0.00059 1.01596 D3 3.04266 0.00000 0.00000 -0.00058 -0.00058 3.04208 D4 0.92837 0.00000 0.00000 -0.00058 -0.00058 0.92779 D5 3.10986 0.00000 0.00000 -0.00058 -0.00058 3.10929 D6 -1.14720 0.00000 0.00000 -0.00057 -0.00057 -1.14777 D7 3.04052 0.00000 0.00000 -0.00057 -0.00057 3.03994 D8 -1.06118 0.00000 0.00000 -0.00057 -0.00057 -1.06175 D9 0.96494 0.00000 0.00000 -0.00056 -0.00056 0.96438 D10 2.89653 0.00000 0.00000 -0.00008 -0.00008 2.89645 D11 0.85071 0.00000 0.00000 -0.00007 -0.00007 0.85064 D12 -1.27166 0.00000 0.00000 -0.00006 -0.00006 -1.27172 D13 0.70672 0.00000 0.00000 -0.00008 -0.00008 0.70664 D14 -1.33910 0.00000 0.00000 -0.00008 -0.00008 -1.33918 D15 2.82172 0.00000 0.00000 -0.00007 -0.00007 2.82165 D16 -1.24995 0.00000 0.00000 -0.00010 -0.00010 -1.25004 D17 2.98742 0.00000 0.00000 -0.00009 -0.00009 2.98733 D18 0.86505 0.00000 0.00000 -0.00008 -0.00008 0.86497 D19 3.02602 0.00000 0.00000 -0.00039 -0.00039 3.02563 D20 -1.16473 0.00000 0.00000 -0.00041 -0.00041 -1.16514 D21 0.92331 0.00000 0.00000 -0.00039 -0.00039 0.92291 D22 -1.05591 0.00000 0.00000 -0.00040 -0.00040 -1.05631 D23 1.03653 0.00000 0.00000 -0.00042 -0.00042 1.03611 D24 3.12456 0.00000 0.00000 -0.00040 -0.00040 3.12416 D25 0.91891 0.00000 0.00000 -0.00039 -0.00039 0.91852 D26 3.01135 0.00000 0.00000 -0.00041 -0.00041 3.01094 D27 -1.18380 0.00000 0.00000 -0.00039 -0.00039 -1.18420 D28 0.94483 0.00000 0.00000 -0.00010 -0.00010 0.94472 D29 -1.20074 0.00000 0.00000 -0.00008 -0.00008 -1.20083 D30 3.04760 0.00000 0.00000 -0.00009 -0.00009 3.04751 D31 -2.33008 0.00000 0.00000 0.00031 0.00031 -2.32978 D32 1.49935 0.00000 0.00000 0.00025 0.00025 1.49961 D33 -0.22936 0.00000 0.00000 0.00033 0.00033 -0.22903 D34 -2.68311 0.00000 0.00000 0.00027 0.00027 -2.68284 D35 1.83091 0.00000 0.00000 0.00034 0.00034 1.83125 D36 -0.62284 0.00000 0.00000 0.00028 0.00028 -0.62255 D37 0.96937 0.00000 0.00000 0.00004 0.00004 0.96940 D38 3.06789 0.00000 0.00000 0.00003 0.00003 3.06792 D39 -1.11192 0.00000 0.00000 0.00004 0.00004 -1.11187 D40 -2.86090 0.00000 0.00000 0.00009 0.00009 -2.86081 D41 -0.76238 0.00000 0.00000 0.00009 0.00009 -0.76229 D42 1.34100 0.00000 0.00000 0.00010 0.00010 1.34110 D43 1.24993 0.00000 0.00000 -0.00012 -0.00012 1.24981 D44 -1.22386 0.00000 0.00000 -0.00017 -0.00017 -1.22403 D45 0.90998 0.00000 0.00000 0.00003 0.00003 0.91001 D46 1.94524 0.00000 0.00000 0.00014 0.00014 1.94538 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001375 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-6.807518D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5213 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5515 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5184 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4361 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0896 -DE/DX = 0.0 ! ! R9 R(6,8) 1.092 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5087 -DE/DX = 0.0 ! ! R11 R(9,11) 1.5032 -DE/DX = 0.0 ! ! R12 R(9,22) 1.3899 -DE/DX = 0.0 ! ! R13 R(10,20) 1.186 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0891 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0892 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0936 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0895 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0895 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3791 -DE/DX = 0.0 ! ! R21 R(21,23) 0.9623 -DE/DX = 0.0 ! ! R22 R(22,23) 1.4523 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.293 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7018 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.2387 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.914 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.9493 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.6795 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.6348 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.467 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.8378 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.5919 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.7342 -DE/DX = 0.0 ! ! A12 A(15,5,19) 104.1078 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.7759 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.9087 -DE/DX = 0.0 ! ! A15 A(5,6,9) 113.6214 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.2453 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.2311 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.927 -DE/DX = 0.0 ! ! A19 A(6,9,11) 117.8778 -DE/DX = 0.0 ! ! A20 A(6,9,22) 114.8855 -DE/DX = 0.0 ! ! A21 A(11,9,22) 115.01 -DE/DX = 0.0 ! ! A22 A(9,11,12) 110.1332 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.6362 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.5157 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.7329 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.0001 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.7554 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.7088 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.7474 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.4304 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.6157 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.7317 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.5532 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.0092 -DE/DX = 0.0 ! ! A35 A(10,20,19) 100.7822 -DE/DX = 0.0 ! ! A36 A(9,22,23) 108.4642 -DE/DX = 0.0 ! ! A37 A(21,23,22) 100.5853 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -66.7465 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 58.2437 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 174.3318 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 53.1918 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 178.182 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -65.73 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 174.2088 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -60.801 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 55.287 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 165.9589 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 48.7421 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -72.8608 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 40.4922 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -76.7245 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 161.6726 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -71.6167 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 171.1665 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 49.5636 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 173.3781 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -66.7339 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 52.9016 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -60.4992 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 59.3887 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 179.0243 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 52.6495 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 172.5375 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -67.827 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 54.1347 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -68.7976 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 174.6144 -DE/DX = 0.0 ! ! D31 D(5,6,9,11) -133.5039 -DE/DX = 0.0 ! ! D32 D(5,6,9,22) 85.9067 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) -13.1414 -DE/DX = 0.0 ! ! D34 D(7,6,9,22) -153.7308 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 104.9035 -DE/DX = 0.0 ! ! D36 D(8,6,9,22) -35.6859 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 55.5405 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) 175.7772 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -63.708 -DE/DX = 0.0 ! ! D40 D(22,9,11,12) -163.9177 -DE/DX = 0.0 ! ! D41 D(22,9,11,13) -43.6811 -DE/DX = 0.0 ! ! D42 D(22,9,11,14) 76.8337 -DE/DX = 0.0 ! ! D43 D(6,9,22,23) 71.6158 -DE/DX = 0.0 ! ! D44 D(11,9,22,23) -70.122 -DE/DX = 0.0 ! ! D45 D(5,19,20,10) 52.1377 -DE/DX = 0.0 ! ! D46 D(9,22,23,21) 111.454 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444225 -1.298671 -0.915731 2 1 0 1.392078 -2.290135 -0.465918 3 1 0 0.618426 -1.197091 -1.613440 4 1 0 2.382100 -1.212470 -1.463575 5 6 0 1.393702 -0.246822 0.182185 6 6 0 0.026242 -0.213214 0.914444 7 1 0 0.151497 0.369737 1.826433 8 1 0 -0.250084 -1.231759 1.194976 9 6 0 -1.086221 0.386270 0.090330 10 1 0 -0.331618 1.040724 -0.813721 11 6 0 -1.979716 1.400726 0.747674 12 1 0 -1.384467 2.217420 1.153612 13 1 0 -2.690162 1.808788 0.030032 14 1 0 -2.535180 0.945140 1.572145 15 6 0 2.527445 -0.426158 1.176118 16 1 0 2.549669 0.398272 1.888086 17 1 0 2.391259 -1.356873 1.725873 18 1 0 3.484556 -0.466646 0.657868 19 8 0 1.589889 1.077545 -0.337381 20 8 0 0.687140 1.325722 -1.349950 21 1 0 -3.426764 -1.118429 -0.201322 22 8 0 -1.733611 -0.506360 -0.755824 23 8 0 -2.542707 -1.401745 0.052212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089978 0.000000 3 H 1.085846 1.763544 0.000000 4 H 1.089574 1.771108 1.770096 0.000000 5 C 1.521301 2.143634 2.174473 2.148938 0.000000 6 C 2.557036 2.843327 2.776490 3.493358 1.551541 7 H 3.460374 3.724088 3.808635 4.278214 2.150992 8 H 2.707443 2.564259 2.939850 3.741211 2.167460 9 C 3.202240 3.689785 2.883693 4.123086 2.561105 10 H 2.938842 3.766525 2.559287 3.586566 2.371989 11 C 4.666586 5.144342 4.367362 5.544714 3.796595 12 H 4.964532 5.536256 4.829808 5.727202 3.838539 13 H 5.257748 5.806187 4.762674 6.089885 4.574563 14 H 5.201911 5.481246 4.968132 6.168510 4.334614 15 C 2.512065 2.731254 3.467034 2.758149 1.518367 16 H 3.458758 3.756179 4.305295 3.722391 2.159283 17 H 2.806836 2.583271 3.784109 3.192728 2.147162 18 H 2.707661 2.994407 3.729221 2.504432 2.155520 19 O 2.449919 3.375932 2.783170 2.672093 1.436101 20 O 2.765712 3.788518 2.537466 3.054214 2.306418 21 H 4.926398 4.966300 4.285303 5.945168 4.913620 22 O 3.279020 3.610516 2.597055 4.235396 3.275257 23 O 4.104042 4.066967 3.578972 5.156273 4.104394 6 7 8 9 10 6 C 0.000000 7 H 1.089607 0.000000 8 H 1.092012 1.767709 0.000000 9 C 1.508681 2.132199 2.130114 0.000000 10 H 2.164943 2.766593 3.034088 1.347236 0.000000 11 C 2.580016 2.601678 3.181459 1.503182 2.298648 12 H 2.820511 2.495158 3.631167 2.138371 2.522599 13 H 3.499932 3.656905 4.068906 2.144719 2.620032 14 H 2.887081 2.759345 3.178492 2.146531 3.249181 15 C 2.523853 2.588723 2.892061 3.859735 3.779608 16 H 2.773008 2.399134 3.313008 4.056077 4.001789 17 H 2.749487 2.829810 2.697072 4.219764 4.428551 18 H 3.477067 3.629650 3.849860 4.684182 4.359004 19 O 2.382880 2.692964 3.326636 2.796848 1.980011 20 O 2.816486 3.360094 3.727700 2.470179 1.186015 21 H 3.740000 4.373829 3.471856 2.797735 3.823206 22 O 2.443934 3.315001 2.555911 1.389921 2.088638 23 O 2.958978 3.680318 2.567279 2.306469 3.406524 11 12 13 14 15 11 C 0.000000 12 H 1.089080 0.000000 13 H 1.089154 1.770381 0.000000 14 H 1.093551 1.765788 1.774266 0.000000 15 C 4.882168 4.721448 5.790675 5.259988 0.000000 16 H 4.777110 4.396155 5.735656 5.123922 1.089531 17 H 5.259909 5.230599 6.222389 5.439917 1.089499 18 H 5.775241 5.581878 6.610515 6.250301 1.089166 19 O 3.744845 3.516983 4.357584 4.547529 2.330411 20 O 3.393784 3.369644 3.680199 4.366558 3.582852 21 H 3.056254 4.139410 3.027327 2.863290 6.150543 22 O 2.440912 3.344672 2.625351 2.858113 4.679256 23 O 2.941848 3.956382 3.213993 2.796090 5.284068 16 17 18 19 20 16 H 0.000000 17 H 1.769728 0.000000 18 H 1.770743 1.768739 0.000000 19 O 2.517001 3.290228 2.639092 0.000000 20 O 3.848903 4.422785 3.881939 1.379074 0.000000 21 H 6.510281 6.133541 6.994953 5.477921 4.921120 22 O 5.114206 4.888430 5.406419 3.705334 3.093468 23 O 5.704628 5.210295 6.129366 4.834977 4.453880 21 22 23 21 H 0.000000 22 O 1.883844 0.000000 23 O 0.962343 1.452333 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 6 0 1.431437 -1.295236 -0.919809 2 1 0 1.379614 -2.286874 -0.470341 3 1 0 0.601557 -1.191115 -1.612282 4 1 0 2.366087 -1.211007 -1.473439 5 6 0 1.390401 -0.244014 0.179103 6 6 0 0.027626 -0.207487 0.919906 7 1 0 0.160030 0.374525 1.831484 8 1 0 -0.249495 -1.225530 1.201478 9 6 0 -1.088453 0.395339 0.103152 10 1 0 -0.337870 1.048521 -0.805154 11 6 0 -1.975285 1.411577 0.766737 12 1 0 -1.375471 2.226503 1.169497 13 1 0 -2.689171 1.821904 0.053817 14 1 0 -2.526733 0.956818 1.594356 15 6 0 2.529872 -0.426863 1.165819 16 1 0 2.558603 0.397022 1.878184 17 1 0 2.394789 -1.357610 1.715793 18 1 0 3.483626 -0.469390 0.641578 19 8 0 1.586658 1.080212 -0.340794 20 8 0 0.678232 1.331338 -1.347542 21 1 0 -3.434532 -1.103304 -0.174888 22 8 0 -1.743345 -0.495092 -0.739540 23 8 0 -2.549622 -1.389002 0.072934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9518715 0.9162033 0.8402556 ********************************************************************** 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 -- -19.32462 -19.32199 -19.31970 -19.30919 -10.36511 Alpha occ. eigenvalues -- -10.35992 -10.29864 -10.29223 -10.28454 -10.27347 Alpha occ. eigenvalues -- -1.25230 -1.24107 -1.04343 -1.00032 -0.90437 Alpha occ. eigenvalues -- -0.86226 -0.80826 -0.79749 -0.70713 -0.68502 Alpha occ. eigenvalues -- -0.62829 -0.61094 -0.58588 -0.56845 -0.56636 Alpha occ. eigenvalues -- -0.54932 -0.52579 -0.52035 -0.51195 -0.49110 Alpha occ. eigenvalues -- -0.48518 -0.47569 -0.46756 -0.46412 -0.44105 Alpha occ. eigenvalues -- -0.43351 -0.41869 -0.40388 -0.36665 -0.34990 Alpha occ. eigenvalues -- -0.30413 Alpha virt. eigenvalues -- 0.02513 0.03223 0.03829 0.04117 0.05016 Alpha virt. eigenvalues -- 0.05364 0.05506 0.06019 0.06599 0.07459 Alpha virt. eigenvalues -- 0.07692 0.07886 0.08293 0.08918 0.10062 Alpha virt. eigenvalues -- 0.10412 0.11411 0.11487 0.12110 0.12523 Alpha virt. eigenvalues -- 0.12907 0.13290 0.13628 0.13881 0.14052 Alpha virt. eigenvalues -- 0.14286 0.14751 0.14863 0.15590 0.16013 Alpha virt. eigenvalues -- 0.16474 0.17002 0.17455 0.18115 0.18170 Alpha virt. eigenvalues -- 0.18291 0.19041 0.19807 0.20640 0.21431 Alpha virt. eigenvalues -- 0.21640 0.22072 0.22506 0.23084 0.23463 Alpha virt. eigenvalues -- 0.23784 0.24281 0.24670 0.24966 0.25173 Alpha virt. eigenvalues -- 0.25383 0.26409 0.26461 0.27258 0.27614 Alpha virt. eigenvalues -- 0.27942 0.28583 0.29523 0.29714 0.30108 Alpha virt. eigenvalues -- 0.30385 0.30791 0.31516 0.31612 0.32249 Alpha virt. eigenvalues -- 0.33289 0.33655 0.34384 0.34583 0.35027 Alpha virt. eigenvalues -- 0.35748 0.35900 0.36298 0.36840 0.37192 Alpha virt. eigenvalues -- 0.37427 0.37771 0.38171 0.38745 0.39136 Alpha virt. eigenvalues -- 0.39239 0.39503 0.40248 0.40404 0.40806 Alpha virt. eigenvalues -- 0.41262 0.41804 0.42310 0.42497 0.42781 Alpha virt. eigenvalues -- 0.43585 0.43845 0.44002 0.44705 0.45179 Alpha virt. eigenvalues -- 0.45433 0.46046 0.46150 0.46756 0.46978 Alpha virt. eigenvalues -- 0.47664 0.47915 0.48205 0.48772 0.49782 Alpha virt. eigenvalues -- 0.50146 0.50463 0.50725 0.51453 0.51580 Alpha virt. eigenvalues -- 0.51996 0.52344 0.52726 0.53195 0.54047 Alpha virt. eigenvalues -- 0.54502 0.54729 0.55832 0.55989 0.56600 Alpha virt. eigenvalues -- 0.56985 0.57547 0.57726 0.58651 0.58964 Alpha virt. eigenvalues -- 0.59870 0.60027 0.61287 0.61504 0.62746 Alpha virt. eigenvalues -- 0.63055 0.63298 0.63916 0.64774 0.65279 Alpha virt. eigenvalues -- 0.65384 0.66037 0.66802 0.67029 0.67571 Alpha virt. eigenvalues -- 0.68031 0.68776 0.69250 0.70023 0.70520 Alpha virt. eigenvalues -- 0.71548 0.72495 0.73407 0.74894 0.75374 Alpha virt. eigenvalues -- 0.75670 0.76001 0.77259 0.77726 0.78004 Alpha virt. eigenvalues -- 0.78539 0.79660 0.79830 0.80817 0.81126 Alpha virt. eigenvalues -- 0.81367 0.81945 0.82324 0.83394 0.83501 Alpha virt. eigenvalues -- 0.84034 0.84866 0.85644 0.86124 0.87232 Alpha virt. eigenvalues -- 0.87317 0.87777 0.88300 0.88583 0.89334 Alpha virt. eigenvalues -- 0.90315 0.90458 0.91424 0.91990 0.92462 Alpha virt. eigenvalues -- 0.93368 0.93743 0.93946 0.94168 0.94783 Alpha virt. eigenvalues -- 0.95356 0.95729 0.96225 0.96649 0.97320 Alpha virt. eigenvalues -- 0.97510 0.98236 0.99137 0.99744 0.99920 Alpha virt. eigenvalues -- 1.00375 1.01293 1.02015 1.02328 1.02705 Alpha virt. eigenvalues -- 1.03231 1.04167 1.04805 1.05599 1.06108 Alpha virt. eigenvalues -- 1.06458 1.07508 1.07785 1.09000 1.09589 Alpha virt. eigenvalues -- 1.10109 1.10760 1.11025 1.11604 1.12139 Alpha virt. eigenvalues -- 1.12455 1.13243 1.13717 1.13804 1.15013 Alpha virt. eigenvalues -- 1.15961 1.16275 1.16622 1.17810 1.18709 Alpha virt. eigenvalues -- 1.19192 1.19615 1.20624 1.21079 1.21716 Alpha virt. eigenvalues -- 1.22168 1.22735 1.23463 1.24226 1.24519 Alpha virt. eigenvalues -- 1.24939 1.25861 1.27316 1.27838 1.28455 Alpha virt. eigenvalues -- 1.29534 1.30147 1.31352 1.32164 1.32799 Alpha virt. eigenvalues -- 1.33837 1.34070 1.34330 1.35735 1.36205 Alpha virt. eigenvalues -- 1.36396 1.36848 1.37676 1.38532 1.39227 Alpha virt. eigenvalues -- 1.40830 1.41214 1.41275 1.41723 1.42427 Alpha virt. eigenvalues -- 1.43869 1.44409 1.44720 1.45515 1.46959 Alpha virt. eigenvalues -- 1.47393 1.48133 1.48757 1.49437 1.51149 Alpha virt. eigenvalues -- 1.51432 1.51925 1.52711 1.53144 1.53725 Alpha virt. eigenvalues -- 1.54113 1.55286 1.55698 1.55925 1.56784 Alpha virt. eigenvalues -- 1.57100 1.58206 1.58268 1.58773 1.59685 Alpha virt. eigenvalues -- 1.60439 1.60698 1.61430 1.61991 1.62630 Alpha virt. eigenvalues -- 1.63130 1.63680 1.64516 1.65730 1.65840 Alpha virt. eigenvalues -- 1.66323 1.66642 1.67645 1.67981 1.68523 Alpha virt. eigenvalues -- 1.68944 1.70241 1.71131 1.71930 1.72042 Alpha virt. eigenvalues -- 1.73081 1.73443 1.74466 1.75421 1.75842 Alpha virt. eigenvalues -- 1.76683 1.76800 1.77053 1.78614 1.79474 Alpha virt. eigenvalues -- 1.79845 1.80364 1.81705 1.82145 1.82640 Alpha virt. eigenvalues -- 1.83156 1.83939 1.84364 1.86283 1.88141 Alpha virt. eigenvalues -- 1.88417 1.89034 1.89921 1.90641 1.90823 Alpha virt. eigenvalues -- 1.91016 1.92294 1.92689 1.93028 1.93915 Alpha virt. eigenvalues -- 1.94822 1.96199 1.97339 1.97676 1.98598 Alpha virt. eigenvalues -- 2.00731 2.01299 2.01987 2.03082 2.04162 Alpha virt. eigenvalues -- 2.04587 2.05690 2.06471 2.07788 2.08136 Alpha virt. eigenvalues -- 2.09135 2.09996 2.10547 2.10755 2.11987 Alpha virt. eigenvalues -- 2.12994 2.13959 2.14368 2.16212 2.16454 Alpha virt. eigenvalues -- 2.17197 2.17416 2.19126 2.19559 2.20936 Alpha virt. eigenvalues -- 2.21657 2.22283 2.23722 2.24878 2.26324 Alpha virt. eigenvalues -- 2.26428 2.28136 2.28752 2.31235 2.31583 Alpha virt. eigenvalues -- 2.32210 2.33640 2.34463 2.35123 2.36454 Alpha virt. eigenvalues -- 2.36806 2.37573 2.40320 2.40981 2.42330 Alpha virt. eigenvalues -- 2.44132 2.44780 2.45543 2.47007 2.48593 Alpha virt. eigenvalues -- 2.49594 2.50208 2.51390 2.53028 2.53464 Alpha virt. eigenvalues -- 2.55782 2.56748 2.58529 2.61600 2.62309 Alpha virt. eigenvalues -- 2.63599 2.66212 2.66463 2.67980 2.69142 Alpha virt. eigenvalues -- 2.71590 2.72004 2.73143 2.76068 2.76721 Alpha virt. eigenvalues -- 2.77588 2.79127 2.83145 2.84254 2.84783 Alpha virt. eigenvalues -- 2.86752 2.87714 2.88500 2.90863 2.93353 Alpha virt. eigenvalues -- 2.94461 2.95517 2.96621 2.99582 3.01451 Alpha virt. eigenvalues -- 3.03375 3.03715 3.07114 3.08742 3.09598 Alpha virt. eigenvalues -- 3.10691 3.12347 3.14920 3.15979 3.16545 Alpha virt. eigenvalues -- 3.19399 3.22060 3.23439 3.24391 3.25477 Alpha virt. eigenvalues -- 3.27679 3.29269 3.31275 3.32645 3.34279 Alpha virt. eigenvalues -- 3.35141 3.35801 3.37281 3.37671 3.39210 Alpha virt. eigenvalues -- 3.40597 3.42112 3.44441 3.44835 3.45453 Alpha virt. eigenvalues -- 3.46364 3.47643 3.49310 3.49940 3.51712 Alpha virt. eigenvalues -- 3.52543 3.52978 3.54214 3.54838 3.55485 Alpha virt. eigenvalues -- 3.56657 3.57880 3.59579 3.59731 3.60149 Alpha virt. eigenvalues -- 3.61382 3.63324 3.63578 3.65292 3.65417 Alpha virt. eigenvalues -- 3.66147 3.67911 3.69071 3.69686 3.70320 Alpha virt. eigenvalues -- 3.71266 3.72567 3.72905 3.73779 3.74799 Alpha virt. eigenvalues -- 3.75903 3.77286 3.77624 3.78446 3.80669 Alpha virt. eigenvalues -- 3.82575 3.83809 3.85138 3.86847 3.87028 Alpha virt. eigenvalues -- 3.87989 3.89624 3.91143 3.91891 3.93634 Alpha virt. eigenvalues -- 3.94057 3.94641 3.96409 3.97488 3.97863 Alpha virt. eigenvalues -- 3.99099 3.99460 4.00560 4.02013 4.02594 Alpha virt. eigenvalues -- 4.04254 4.05448 4.06208 4.08075 4.08283 Alpha virt. eigenvalues -- 4.09034 4.11658 4.12400 4.13054 4.15240 Alpha virt. eigenvalues -- 4.15661 4.17082 4.17337 4.19185 4.19655 Alpha virt. eigenvalues -- 4.21426 4.22544 4.24339 4.24666 4.26191 Alpha virt. eigenvalues -- 4.27499 4.28652 4.30591 4.31700 4.31959 Alpha virt. eigenvalues -- 4.32705 4.34347 4.36997 4.37732 4.38959 Alpha virt. eigenvalues -- 4.40518 4.40823 4.43483 4.44307 4.46115 Alpha virt. eigenvalues -- 4.47756 4.48072 4.50343 4.51205 4.52344 Alpha virt. eigenvalues -- 4.53355 4.54520 4.56364 4.57290 4.58477 Alpha virt. eigenvalues -- 4.58998 4.60060 4.62210 4.62946 4.63868 Alpha virt. eigenvalues -- 4.65170 4.65773 4.66772 4.68192 4.70413 Alpha virt. eigenvalues -- 4.70685 4.72527 4.73229 4.74631 4.76198 Alpha virt. eigenvalues -- 4.77442 4.79258 4.79916 4.81967 4.84086 Alpha virt. eigenvalues -- 4.84856 4.87525 4.89300 4.89820 4.93180 Alpha virt. eigenvalues -- 4.94267 4.95045 4.96601 4.97326 5.00024 Alpha virt. eigenvalues -- 5.01897 5.04239 5.04484 5.05033 5.06340 Alpha virt. eigenvalues -- 5.08731 5.09658 5.10724 5.12042 5.12852 Alpha virt. eigenvalues -- 5.14612 5.16631 5.16869 5.18339 5.19556 Alpha virt. eigenvalues -- 5.20659 5.21609 5.23079 5.23839 5.25172 Alpha virt. eigenvalues -- 5.26934 5.27984 5.28564 5.30913 5.31508 Alpha virt. eigenvalues -- 5.34303 5.34931 5.36818 5.38195 5.39972 Alpha virt. eigenvalues -- 5.41244 5.42776 5.45262 5.46331 5.50093 Alpha virt. eigenvalues -- 5.51098 5.51918 5.52950 5.55093 5.56067 Alpha virt. eigenvalues -- 5.58532 5.61050 5.63093 5.65433 5.67762 Alpha virt. eigenvalues -- 5.70771 5.76175 5.78916 5.81911 5.83030 Alpha virt. eigenvalues -- 5.86290 5.86575 5.90194 5.91095 5.92836 Alpha virt. eigenvalues -- 5.94384 5.96866 5.98985 6.00754 6.04892 Alpha virt. eigenvalues -- 6.08376 6.09640 6.10134 6.13141 6.14045 Alpha virt. eigenvalues -- 6.24191 6.26782 6.28858 6.33751 6.36937 Alpha virt. eigenvalues -- 6.38531 6.41796 6.44408 6.49348 6.51142 Alpha virt. eigenvalues -- 6.57584 6.58083 6.59841 6.60889 6.62856 Alpha virt. eigenvalues -- 6.64914 6.67180 6.70608 6.71571 6.72878 Alpha virt. eigenvalues -- 6.73776 6.76027 6.77511 6.82320 6.84167 Alpha virt. eigenvalues -- 6.86765 6.88712 6.90297 6.94907 6.96829 Alpha virt. eigenvalues -- 6.99333 7.01931 7.03883 7.08821 7.09111 Alpha virt. eigenvalues -- 7.11111 7.13848 7.15697 7.18378 7.20398 Alpha virt. eigenvalues -- 7.22182 7.27764 7.30704 7.40580 7.45714 Alpha virt. eigenvalues -- 7.48939 7.52968 7.58845 7.59113 7.64161 Alpha virt. eigenvalues -- 7.72702 7.81468 7.88449 8.04416 8.10178 Alpha virt. eigenvalues -- 8.19016 8.37130 8.51725 14.58643 15.34770 Alpha virt. eigenvalues -- 15.85815 16.09363 17.48320 17.72411 18.12799 Alpha virt. eigenvalues -- 18.74489 19.39060 19.78393 Beta occ. eigenvalues -- -19.32515 -19.31928 -19.31748 -19.29855 -10.35950 Beta occ. eigenvalues -- -10.35799 -10.29858 -10.29235 -10.28457 -10.27343 Beta occ. eigenvalues -- -1.24032 -1.23506 -1.03639 -0.98418 -0.89677 Beta occ. eigenvalues -- -0.85646 -0.80632 -0.79709 -0.69077 -0.67725 Beta occ. eigenvalues -- -0.62269 -0.60293 -0.57796 -0.56338 -0.56002 Beta occ. eigenvalues -- -0.54430 -0.51615 -0.51343 -0.49981 -0.48741 Beta occ. eigenvalues -- -0.48264 -0.47159 -0.46239 -0.46040 -0.43089 Beta occ. eigenvalues -- -0.42588 -0.40454 -0.39456 -0.36511 -0.33131 Beta virt. eigenvalues -- -0.05253 0.02655 0.03284 0.03909 0.04236 Beta virt. eigenvalues -- 0.05099 0.05448 0.05610 0.06174 0.06723 Beta virt. eigenvalues -- 0.07534 0.07762 0.08022 0.08398 0.09571 Beta virt. eigenvalues -- 0.10212 0.10508 0.11509 0.11618 0.12232 Beta virt. eigenvalues -- 0.12652 0.13015 0.13340 0.13770 0.14067 Beta virt. eigenvalues -- 0.14195 0.14446 0.14871 0.14978 0.15781 Beta virt. eigenvalues -- 0.16117 0.16662 0.17155 0.17562 0.18280 Beta virt. eigenvalues -- 0.18343 0.18404 0.19260 0.19935 0.20848 Beta virt. eigenvalues -- 0.21618 0.21782 0.22259 0.22722 0.23300 Beta virt. eigenvalues -- 0.23697 0.23895 0.24415 0.24936 0.25103 Beta virt. eigenvalues -- 0.25438 0.25506 0.26496 0.26572 0.27419 Beta virt. eigenvalues -- 0.27742 0.28041 0.28692 0.29614 0.29894 Beta virt. eigenvalues -- 0.30304 0.30464 0.31068 0.31578 0.31815 Beta virt. eigenvalues -- 0.32319 0.33449 0.33829 0.34490 0.34674 Beta virt. eigenvalues -- 0.35248 0.35964 0.35972 0.36467 0.36979 Beta virt. eigenvalues -- 0.37276 0.37542 0.37872 0.38312 0.38898 Beta virt. eigenvalues -- 0.39232 0.39407 0.39585 0.40357 0.40504 Beta virt. eigenvalues -- 0.40933 0.41499 0.41906 0.42410 0.42750 Beta virt. eigenvalues -- 0.43035 0.43695 0.44022 0.44099 0.44875 Beta virt. eigenvalues -- 0.45252 0.45643 0.46105 0.46302 0.46884 Beta virt. eigenvalues -- 0.47129 0.47774 0.48098 0.48584 0.48900 Beta virt. eigenvalues -- 0.49932 0.50281 0.50559 0.50787 0.51560 Beta virt. eigenvalues -- 0.51691 0.52184 0.52478 0.52813 0.53248 Beta virt. eigenvalues -- 0.54108 0.54656 0.54864 0.55921 0.56129 Beta virt. eigenvalues -- 0.56666 0.57218 0.57600 0.57883 0.58890 Beta virt. eigenvalues -- 0.59051 0.59957 0.60089 0.61421 0.61572 Beta virt. eigenvalues -- 0.62882 0.63088 0.63383 0.64006 0.64909 Beta virt. eigenvalues -- 0.65396 0.65534 0.66172 0.66899 0.67161 Beta virt. eigenvalues -- 0.67629 0.68101 0.68845 0.69340 0.70108 Beta virt. eigenvalues -- 0.70638 0.71619 0.72614 0.73481 0.75010 Beta virt. eigenvalues -- 0.75410 0.75741 0.76229 0.77290 0.77813 Beta virt. eigenvalues -- 0.78110 0.78631 0.79800 0.79895 0.80911 Beta virt. eigenvalues -- 0.81223 0.81428 0.82038 0.82389 0.83452 Beta virt. eigenvalues -- 0.83604 0.84113 0.84948 0.85735 0.86228 Beta virt. eigenvalues -- 0.87297 0.87370 0.87842 0.88394 0.88650 Beta virt. eigenvalues -- 0.89424 0.90366 0.90530 0.91473 0.92090 Beta virt. eigenvalues -- 0.92535 0.93431 0.93849 0.94080 0.94244 Beta virt. eigenvalues -- 0.94895 0.95413 0.95917 0.96317 0.96723 Beta virt. eigenvalues -- 0.97428 0.97601 0.98410 0.99268 0.99795 Beta virt. eigenvalues -- 0.99994 1.00460 1.01501 1.02096 1.02391 Beta virt. eigenvalues -- 1.02842 1.03314 1.04295 1.05029 1.05654 Beta virt. eigenvalues -- 1.06251 1.06507 1.07630 1.07827 1.09131 Beta virt. eigenvalues -- 1.09670 1.10178 1.10860 1.11109 1.11676 Beta virt. eigenvalues -- 1.12200 1.12519 1.13329 1.13764 1.13859 Beta virt. eigenvalues -- 1.15118 1.16047 1.16372 1.16728 1.17886 Beta virt. eigenvalues -- 1.18837 1.19269 1.19655 1.20666 1.21164 Beta virt. eigenvalues -- 1.21807 1.22328 1.22794 1.23647 1.24261 Beta virt. eigenvalues -- 1.24599 1.25046 1.25951 1.27349 1.27882 Beta virt. eigenvalues -- 1.28502 1.29612 1.30222 1.31439 1.32291 Beta virt. eigenvalues -- 1.32849 1.33888 1.34234 1.34425 1.35824 Beta virt. eigenvalues -- 1.36249 1.36440 1.36921 1.37741 1.38630 Beta virt. eigenvalues -- 1.39306 1.40889 1.41291 1.41329 1.41829 Beta virt. eigenvalues -- 1.42489 1.43944 1.44497 1.44813 1.45582 Beta virt. eigenvalues -- 1.47065 1.47503 1.48217 1.48850 1.49486 Beta virt. eigenvalues -- 1.51245 1.51474 1.52021 1.52963 1.53262 Beta virt. eigenvalues -- 1.53769 1.54207 1.55367 1.55816 1.55978 Beta virt. eigenvalues -- 1.56816 1.57221 1.58310 1.58377 1.58895 Beta virt. eigenvalues -- 1.59812 1.60586 1.60884 1.61537 1.62076 Beta virt. eigenvalues -- 1.62717 1.63245 1.63785 1.64635 1.65807 Beta virt. eigenvalues -- 1.65992 1.66468 1.66744 1.67749 1.68062 Beta virt. eigenvalues -- 1.68781 1.69012 1.70348 1.71285 1.72072 Beta virt. eigenvalues -- 1.72262 1.73332 1.73550 1.74560 1.75504 Beta virt. eigenvalues -- 1.75992 1.76758 1.76953 1.77189 1.78756 Beta virt. eigenvalues -- 1.79591 1.79882 1.80443 1.81787 1.82286 Beta virt. eigenvalues -- 1.82728 1.83236 1.84053 1.84555 1.86427 Beta virt. eigenvalues -- 1.88275 1.88697 1.89127 1.90043 1.90763 Beta virt. eigenvalues -- 1.90910 1.91207 1.92542 1.92808 1.93227 Beta virt. eigenvalues -- 1.94099 1.94997 1.96324 1.97453 1.97870 Beta virt. eigenvalues -- 1.98706 2.00827 2.01445 2.02167 2.03301 Beta virt. eigenvalues -- 2.04419 2.04702 2.05817 2.06613 2.07928 Beta virt. eigenvalues -- 2.08316 2.09224 2.10113 2.10670 2.10852 Beta virt. eigenvalues -- 2.12108 2.13061 2.14113 2.14481 2.16263 Beta virt. eigenvalues -- 2.16673 2.17336 2.17558 2.19420 2.19667 Beta virt. eigenvalues -- 2.21084 2.21872 2.22453 2.23931 2.24996 Beta virt. eigenvalues -- 2.26443 2.26760 2.28319 2.28882 2.31488 Beta virt. eigenvalues -- 2.31862 2.32381 2.33788 2.34669 2.35371 Beta virt. eigenvalues -- 2.36614 2.37083 2.37735 2.40470 2.41227 Beta virt. eigenvalues -- 2.42608 2.44282 2.44985 2.45745 2.47268 Beta virt. eigenvalues -- 2.48963 2.49863 2.50440 2.51561 2.53199 Beta virt. eigenvalues -- 2.53773 2.56141 2.57005 2.58803 2.61866 Beta virt. eigenvalues -- 2.62579 2.63904 2.66533 2.66819 2.68302 Beta virt. eigenvalues -- 2.69418 2.71851 2.72291 2.73501 2.76239 Beta virt. eigenvalues -- 2.76945 2.77873 2.79220 2.83326 2.84449 Beta virt. eigenvalues -- 2.84978 2.87078 2.88009 2.88697 2.91127 Beta virt. eigenvalues -- 2.93814 2.94714 2.95854 2.96871 2.99890 Beta virt. eigenvalues -- 3.01758 3.03647 3.04291 3.07335 3.09027 Beta virt. eigenvalues -- 3.09820 3.11031 3.12529 3.15333 3.16156 Beta virt. eigenvalues -- 3.16965 3.19721 3.22355 3.23614 3.24648 Beta virt. eigenvalues -- 3.25724 3.28001 3.29484 3.31609 3.32900 Beta virt. eigenvalues -- 3.34507 3.35344 3.36075 3.37505 3.37910 Beta virt. eigenvalues -- 3.39407 3.40878 3.42238 3.44775 3.45095 Beta virt. eigenvalues -- 3.45597 3.46518 3.47821 3.49503 3.50102 Beta virt. eigenvalues -- 3.51937 3.52657 3.53222 3.54300 3.55100 Beta virt. eigenvalues -- 3.55705 3.56824 3.58004 3.59638 3.59934 Beta virt. eigenvalues -- 3.60493 3.61692 3.63534 3.63978 3.65514 Beta virt. eigenvalues -- 3.65597 3.66564 3.68101 3.69490 3.69815 Beta virt. eigenvalues -- 3.70516 3.71604 3.72912 3.73139 3.73939 Beta virt. eigenvalues -- 3.74957 3.76125 3.77448 3.77814 3.78588 Beta virt. eigenvalues -- 3.80985 3.82783 3.84027 3.85268 3.86995 Beta virt. eigenvalues -- 3.87235 3.88294 3.89826 3.91337 3.92068 Beta virt. eigenvalues -- 3.93862 3.94169 3.94899 3.96601 3.97686 Beta virt. eigenvalues -- 3.98033 3.99343 3.99796 4.00651 4.02241 Beta virt. eigenvalues -- 4.02711 4.04952 4.05783 4.06681 4.08211 Beta virt. eigenvalues -- 4.08506 4.09393 4.11950 4.12676 4.13238 Beta virt. eigenvalues -- 4.15704 4.15833 4.17469 4.17616 4.19331 Beta virt. eigenvalues -- 4.19785 4.21596 4.22719 4.24636 4.25033 Beta virt. eigenvalues -- 4.26352 4.27635 4.29080 4.30897 4.31946 Beta virt. eigenvalues -- 4.32295 4.32874 4.34831 4.37236 4.37974 Beta virt. eigenvalues -- 4.39252 4.40566 4.41111 4.43620 4.44590 Beta virt. eigenvalues -- 4.46279 4.48009 4.48202 4.50483 4.51386 Beta virt. eigenvalues -- 4.52596 4.53511 4.54709 4.56605 4.57507 Beta virt. eigenvalues -- 4.58760 4.59177 4.60235 4.62515 4.63119 Beta virt. eigenvalues -- 4.64151 4.65359 4.65958 4.66981 4.68332 Beta virt. eigenvalues -- 4.70582 4.70763 4.72662 4.73455 4.74875 Beta virt. eigenvalues -- 4.76381 4.77604 4.79513 4.80008 4.82206 Beta virt. eigenvalues -- 4.84409 4.85051 4.87796 4.89539 4.90007 Beta virt. eigenvalues -- 4.93343 4.94673 4.95148 4.96732 4.97504 Beta virt. eigenvalues -- 5.00223 5.02012 5.04571 5.04623 5.05204 Beta virt. eigenvalues -- 5.06499 5.08930 5.09949 5.10905 5.12291 Beta virt. eigenvalues -- 5.13018 5.14835 5.16766 5.17014 5.18509 Beta virt. eigenvalues -- 5.19738 5.20881 5.21814 5.23343 5.23958 Beta virt. eigenvalues -- 5.25384 5.27167 5.28130 5.28823 5.31073 Beta virt. eigenvalues -- 5.31793 5.34422 5.35120 5.36947 5.38393 Beta virt. eigenvalues -- 5.40067 5.41583 5.42905 5.45346 5.46475 Beta virt. eigenvalues -- 5.50365 5.51297 5.52033 5.53073 5.55321 Beta virt. eigenvalues -- 5.56217 5.58697 5.61257 5.63372 5.65820 Beta virt. eigenvalues -- 5.67994 5.71199 5.76523 5.79536 5.82053 Beta virt. eigenvalues -- 5.83824 5.86392 5.86927 5.90414 5.91309 Beta virt. eigenvalues -- 5.92993 5.94519 5.97055 5.99065 6.00992 Beta virt. eigenvalues -- 6.05008 6.08533 6.09948 6.10300 6.13334 Beta virt. eigenvalues -- 6.14304 6.24470 6.27428 6.29098 6.33998 Beta virt. eigenvalues -- 6.37578 6.39473 6.42027 6.44940 6.50129 Beta virt. eigenvalues -- 6.51655 6.57859 6.58275 6.59997 6.61095 Beta virt. eigenvalues -- 6.63397 6.65480 6.67582 6.70899 6.72509 Beta virt. eigenvalues -- 6.73764 6.73970 6.76512 6.77910 6.82655 Beta virt. eigenvalues -- 6.84566 6.87152 6.88824 6.90541 6.95630 Beta virt. eigenvalues -- 6.97849 7.00125 7.02367 7.04359 7.09575 Beta virt. eigenvalues -- 7.10496 7.11676 7.14229 7.16915 7.19185 Beta virt. eigenvalues -- 7.21649 7.23189 7.28839 7.31556 7.41556 Beta virt. eigenvalues -- 7.47174 7.50193 7.53060 7.59059 7.60874 Beta virt. eigenvalues -- 7.65945 7.72966 7.81581 7.89615 8.06637 Beta virt. eigenvalues -- 8.11566 8.19360 8.37411 8.52259 14.59927 Beta virt. eigenvalues -- 15.35005 15.86212 16.09446 17.48805 17.72491 Beta virt. eigenvalues -- 18.12810 18.74528 19.39619 19.78436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.743970 0.349752 0.425119 0.470196 -0.525230 -0.019140 2 H 0.349752 0.394679 -0.020466 0.002299 0.072911 -0.012481 3 H 0.425119 -0.020466 0.382809 -0.014187 -0.090151 -0.006916 4 H 0.470196 0.002299 -0.014187 0.409497 -0.079415 0.022994 5 C -0.525230 0.072911 -0.090151 -0.079415 6.769021 -0.432495 6 C -0.019140 -0.012481 -0.006916 0.022994 -0.432495 7.226404 7 H 0.045734 0.008442 -0.005185 0.003298 -0.190308 0.487605 8 H 0.003150 -0.029666 0.009204 0.000264 0.128625 0.067753 9 C -0.038637 0.030652 -0.041927 0.003409 0.011172 -0.509158 10 H 0.007982 0.004844 -0.020733 0.001747 -0.037456 -0.176315 11 C -0.014525 -0.000830 -0.003789 0.001355 -0.032487 0.005866 12 H -0.003014 -0.000150 -0.000538 -0.000045 -0.006437 -0.012069 13 H 0.000029 -0.000163 0.000105 0.000085 -0.003742 0.023289 14 H 0.000226 0.000041 -0.000235 0.000040 -0.014006 -0.031752 15 C -0.136091 -0.031587 0.023776 -0.035417 -0.955489 0.008864 16 H 0.003874 -0.002786 0.003595 -0.004162 -0.109161 -0.045120 17 H -0.018387 0.003077 -0.001982 -0.001376 -0.061528 -0.011929 18 H -0.029199 -0.006578 0.002659 -0.012441 -0.035824 0.007262 19 O 0.103464 -0.010639 0.013544 -0.008583 -0.634383 0.151261 20 O -0.045781 -0.003245 0.008109 0.000972 -0.028122 0.100259 21 H -0.001071 -0.000254 -0.000826 0.000080 -0.005523 0.012644 22 O 0.000042 -0.003579 0.006911 -0.002709 0.020855 0.138371 23 O 0.013408 0.002437 0.009030 -0.000425 0.003546 0.055246 7 8 9 10 11 12 1 C 0.045734 0.003150 -0.038637 0.007982 -0.014525 -0.003014 2 H 0.008442 -0.029666 0.030652 0.004844 -0.000830 -0.000150 3 H -0.005185 0.009204 -0.041927 -0.020733 -0.003789 -0.000538 4 H 0.003298 0.000264 0.003409 0.001747 0.001355 -0.000045 5 C -0.190308 0.128625 0.011172 -0.037456 -0.032487 -0.006437 6 C 0.487605 0.067753 -0.509158 -0.176315 0.005866 -0.012069 7 H 0.663335 -0.076180 -0.030754 0.048601 -0.089754 -0.015609 8 H -0.076180 0.615303 -0.066174 0.005851 -0.024650 -0.003402 9 C -0.030754 -0.066174 6.866501 0.154020 -0.539983 -0.012932 10 H 0.048601 0.005851 0.154020 0.650201 -0.200912 -0.010779 11 C -0.089754 -0.024650 -0.539983 -0.200912 6.811050 0.439753 12 H -0.015609 -0.003402 -0.012932 -0.010779 0.439753 0.363278 13 H -0.010044 0.001335 -0.131033 -0.057327 0.528917 0.014089 14 H 0.007858 -0.002941 -0.028170 0.013437 0.369925 -0.002885 15 C -0.120357 0.034124 -0.047760 0.001384 0.000989 0.002027 16 H -0.040067 0.010371 -0.005489 -0.001961 -0.000975 0.000231 17 H -0.004911 -0.014811 0.017713 0.001529 0.002356 0.000258 18 H -0.005437 0.004826 -0.007168 -0.001939 -0.000027 0.000146 19 O 0.011387 -0.009237 0.102822 0.047823 -0.004240 0.006880 20 O 0.014636 -0.008355 -0.307564 0.035641 -0.002691 -0.001401 21 H 0.000791 0.008120 -0.018683 0.000730 0.007611 -0.000412 22 O 0.007549 -0.006519 -0.466307 0.020955 0.056935 -0.001977 23 O 0.018113 -0.041035 -0.164060 0.005959 -0.051931 -0.001763 13 14 15 16 17 18 1 C 0.000029 0.000226 -0.136091 0.003874 -0.018387 -0.029199 2 H -0.000163 0.000041 -0.031587 -0.002786 0.003077 -0.006578 3 H 0.000105 -0.000235 0.023776 0.003595 -0.001982 0.002659 4 H 0.000085 0.000040 -0.035417 -0.004162 -0.001376 -0.012441 5 C -0.003742 -0.014006 -0.955489 -0.109161 -0.061528 -0.035824 6 C 0.023289 -0.031752 0.008864 -0.045120 -0.011929 0.007262 7 H -0.010044 0.007858 -0.120357 -0.040067 -0.004911 -0.005437 8 H 0.001335 -0.002941 0.034124 0.010371 -0.014811 0.004826 9 C -0.131033 -0.028170 -0.047760 -0.005489 0.017713 -0.007168 10 H -0.057327 0.013437 0.001384 -0.001961 0.001529 -0.001939 11 C 0.528917 0.369925 0.000989 -0.000975 0.002356 -0.000027 12 H 0.014089 -0.002885 0.002027 0.000231 0.000258 0.000146 13 H 0.430093 -0.024086 0.000715 -0.000090 0.000248 -0.000011 14 H -0.024086 0.371088 0.001688 -0.000418 0.000094 0.000054 15 C 0.000715 0.001688 7.262929 0.508212 0.444173 0.431063 16 H -0.000090 -0.000418 0.508212 0.410596 -0.007304 0.003653 17 H 0.000248 0.000094 0.444173 -0.007304 0.398852 -0.013196 18 H -0.000011 0.000054 0.431063 0.003653 -0.013196 0.386008 19 O 0.001011 -0.000552 0.067521 0.019938 -0.001544 0.003330 20 O -0.003643 0.001779 0.001805 -0.004181 0.002540 -0.002908 21 H -0.001162 0.006928 0.000161 -0.000034 -0.000164 0.000010 22 O 0.003045 -0.003909 -0.005214 -0.000064 -0.001904 0.000430 23 O -0.011951 0.024891 -0.003692 -0.000471 0.000359 -0.000210 19 20 21 22 23 1 C 0.103464 -0.045781 -0.001071 0.000042 0.013408 2 H -0.010639 -0.003245 -0.000254 -0.003579 0.002437 3 H 0.013544 0.008109 -0.000826 0.006911 0.009030 4 H -0.008583 0.000972 0.000080 -0.002709 -0.000425 5 C -0.634383 -0.028122 -0.005523 0.020855 0.003546 6 C 0.151261 0.100259 0.012644 0.138371 0.055246 7 H 0.011387 0.014636 0.000791 0.007549 0.018113 8 H -0.009237 -0.008355 0.008120 -0.006519 -0.041035 9 C 0.102822 -0.307564 -0.018683 -0.466307 -0.164060 10 H 0.047823 0.035641 0.000730 0.020955 0.005959 11 C -0.004240 -0.002691 0.007611 0.056935 -0.051931 12 H 0.006880 -0.001401 -0.000412 -0.001977 -0.001763 13 H 0.001011 -0.003643 -0.001162 0.003045 -0.011951 14 H -0.000552 0.001779 0.006928 -0.003909 0.024891 15 C 0.067521 0.001805 0.000161 -0.005214 -0.003692 16 H 0.019938 -0.004181 -0.000034 -0.000064 -0.000471 17 H -0.001544 0.002540 -0.000164 -0.001904 0.000359 18 H 0.003330 -0.002908 0.000010 0.000430 -0.000210 19 O 9.054157 -0.312604 0.000229 0.002354 0.001060 20 O -0.312604 9.136250 -0.000622 -0.003932 -0.004218 21 H 0.000229 -0.000622 0.652350 0.029197 0.160061 22 O 0.002354 -0.003932 0.029197 8.983848 -0.169146 23 O 0.001060 -0.004218 0.160061 -0.169146 8.481719 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.005605 -0.000485 -0.001680 0.000600 0.002986 0.016332 2 H -0.000485 0.000299 0.000523 -0.000455 0.001384 -0.000795 3 H -0.001680 0.000523 0.002427 -0.001024 0.000564 -0.003450 4 H 0.000600 -0.000455 -0.001024 0.002483 -0.002551 0.001718 5 C 0.002986 0.001384 0.000564 -0.002551 0.077579 -0.014753 6 C 0.016332 -0.000795 -0.003450 0.001718 -0.014753 0.024600 7 H -0.000026 -0.000090 0.000194 0.000138 -0.008764 0.009351 8 H -0.000645 -0.000257 -0.000079 -0.000012 0.000078 0.011607 9 C -0.015317 0.000353 0.007847 -0.001341 0.016296 -0.074651 10 H -0.001375 -0.000084 -0.000967 -0.000084 -0.003552 -0.003278 11 C 0.001707 -0.000100 0.000034 -0.000002 0.006392 0.005506 12 H 0.000014 0.000025 0.000000 -0.000012 0.000658 -0.000652 13 H 0.000221 -0.000016 0.000013 -0.000002 0.000469 -0.000557 14 H 0.000022 -0.000016 -0.000025 0.000002 0.000399 0.000726 15 C 0.000266 -0.000310 -0.000856 0.000652 -0.024578 0.005388 16 H -0.000378 0.000128 -0.000030 0.000008 -0.000940 0.001361 17 H 0.000385 -0.000065 0.000152 -0.000139 0.004649 -0.002409 18 H -0.000509 -0.000213 -0.000201 0.000080 -0.008207 0.002085 19 O -0.007776 -0.000548 0.001772 -0.000933 -0.011148 -0.015183 20 O 0.008763 0.000244 -0.005043 0.001206 0.003743 0.027472 21 H -0.000064 0.000023 0.000060 -0.000010 0.000091 -0.000377 22 O 0.000292 -0.000233 -0.000663 0.000098 0.000471 -0.004637 23 O -0.001278 0.000099 0.000968 -0.000047 -0.000487 0.004321 7 8 9 10 11 12 1 C -0.000026 -0.000645 -0.015317 -0.001375 0.001707 0.000014 2 H -0.000090 -0.000257 0.000353 -0.000084 -0.000100 0.000025 3 H 0.000194 -0.000079 0.007847 -0.000967 0.000034 0.000000 4 H 0.000138 -0.000012 -0.001341 -0.000084 -0.000002 -0.000012 5 C -0.008764 0.000078 0.016296 -0.003552 0.006392 0.000658 6 C 0.009351 0.011607 -0.074651 -0.003278 0.005506 -0.000652 7 H 0.002697 -0.002986 0.004199 -0.004451 -0.001962 -0.000492 8 H -0.002986 0.008674 -0.002700 0.000896 0.002842 0.000218 9 C 0.004199 -0.002700 0.668119 0.002396 -0.012535 0.001235 10 H -0.004451 0.000896 0.002396 -0.085870 0.003403 0.000391 11 C -0.001962 0.002842 -0.012535 0.003403 -0.011911 -0.000252 12 H -0.000492 0.000218 0.001235 0.000391 -0.000252 0.001504 13 H -0.000292 0.000016 -0.004427 0.003803 -0.001525 0.000971 14 H 0.000412 0.000155 -0.003839 -0.000722 0.007279 0.000556 15 C -0.001849 0.000535 -0.006955 -0.001047 0.000083 -0.000188 16 H 0.000024 -0.000509 -0.000880 -0.000313 0.000228 0.000002 17 H -0.000302 0.000809 -0.000104 0.000018 -0.000080 0.000009 18 H -0.000035 0.000007 -0.000449 0.000005 0.000043 -0.000021 19 O 0.000583 -0.000150 0.045192 -0.001335 -0.004928 -0.000130 20 O 0.003442 0.000161 -0.133850 -0.029573 0.004142 -0.000674 21 H 0.000052 -0.000133 0.000778 -0.000020 -0.000559 0.000056 22 O -0.000750 -0.000646 0.037034 0.000648 0.003988 -0.000081 23 O 0.000373 0.000882 -0.011615 -0.002890 -0.000442 0.000513 13 14 15 16 17 18 1 C 0.000221 0.000022 0.000266 -0.000378 0.000385 -0.000509 2 H -0.000016 -0.000016 -0.000310 0.000128 -0.000065 -0.000213 3 H 0.000013 -0.000025 -0.000856 -0.000030 0.000152 -0.000201 4 H -0.000002 0.000002 0.000652 0.000008 -0.000139 0.000080 5 C 0.000469 0.000399 -0.024578 -0.000940 0.004649 -0.008207 6 C -0.000557 0.000726 0.005388 0.001361 -0.002409 0.002085 7 H -0.000292 0.000412 -0.001849 0.000024 -0.000302 -0.000035 8 H 0.000016 0.000155 0.000535 -0.000509 0.000809 0.000007 9 C -0.004427 -0.003839 -0.006955 -0.000880 -0.000104 -0.000449 10 H 0.003803 -0.000722 -0.001047 -0.000313 0.000018 0.000005 11 C -0.001525 0.007279 0.000083 0.000228 -0.000080 0.000043 12 H 0.000971 0.000556 -0.000188 0.000002 0.000009 -0.000021 13 H 0.002521 -0.000419 0.000246 0.000051 0.000012 0.000007 14 H -0.000419 0.008791 0.000032 0.000003 -0.000024 0.000008 15 C 0.000246 0.000032 0.017772 -0.000409 -0.002612 0.004243 16 H 0.000051 0.000003 -0.000409 -0.000196 0.001002 -0.000836 17 H 0.000012 -0.000024 -0.002612 0.001002 -0.000275 -0.000932 18 H 0.000007 0.000008 0.004243 -0.000836 -0.000932 0.002146 19 O -0.001118 -0.000314 0.003730 -0.000622 -0.000154 0.002650 20 O 0.002694 0.000716 0.006786 0.000849 -0.000325 0.000269 21 H -0.000467 -0.000030 -0.000071 -0.000006 -0.000001 -0.000004 22 O 0.002547 -0.000422 0.000085 0.000113 0.000072 -0.000070 23 O -0.002142 0.000035 -0.000939 -0.000139 -0.000047 0.000002 19 20 21 22 23 1 C -0.007776 0.008763 -0.000064 0.000292 -0.001278 2 H -0.000548 0.000244 0.000023 -0.000233 0.000099 3 H 0.001772 -0.005043 0.000060 -0.000663 0.000968 4 H -0.000933 0.001206 -0.000010 0.000098 -0.000047 5 C -0.011148 0.003743 0.000091 0.000471 -0.000487 6 C -0.015183 0.027472 -0.000377 -0.004637 0.004321 7 H 0.000583 0.003442 0.000052 -0.000750 0.000373 8 H -0.000150 0.000161 -0.000133 -0.000646 0.000882 9 C 0.045192 -0.133850 0.000778 0.037034 -0.011615 10 H -0.001335 -0.029573 -0.000020 0.000648 -0.002890 11 C -0.004928 0.004142 -0.000559 0.003988 -0.000442 12 H -0.000130 -0.000674 0.000056 -0.000081 0.000513 13 H -0.001118 0.002694 -0.000467 0.002547 -0.002142 14 H -0.000314 0.000716 -0.000030 -0.000422 0.000035 15 C 0.003730 0.006786 -0.000071 0.000085 -0.000939 16 H -0.000622 0.000849 -0.000006 0.000113 -0.000139 17 H -0.000154 -0.000325 -0.000001 0.000072 -0.000047 18 H 0.002650 0.000269 -0.000004 -0.000070 0.000002 19 O 0.140883 -0.057452 0.000145 -0.000660 0.002048 20 O -0.057452 0.571420 -0.000344 0.000264 -0.005023 21 H 0.000145 -0.000344 -0.007186 -0.004703 0.010082 22 O -0.000660 0.000264 -0.004703 -0.030261 -0.035873 23 O 0.002048 -0.005023 0.010082 -0.035873 0.127797 Mulliken charges and spin densities: 1 2 1 C -1.335869 -0.003550 2 H 0.253291 -0.000589 3 H 0.322072 0.000533 4 H 0.242523 0.000373 5 C 2.235627 0.040779 6 C -1.050443 -0.010275 7 H 0.271257 -0.000533 8 H 0.394044 0.018763 9 C 1.229509 0.514786 10 H 0.506719 -0.124002 11 C -1.257962 0.001349 12 H 0.246752 0.003650 13 H 0.240291 0.002606 14 H 0.310903 0.013326 15 C -1.453825 0.000003 16 H 0.261815 -0.001489 17 H 0.267838 -0.000360 18 H 0.275497 0.000069 19 O -0.604997 0.094553 20 O -0.572723 0.399890 21 H 0.149841 -0.002691 22 O -0.605234 -0.033388 23 O -0.326926 0.086198 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.517983 -0.003233 5 C 2.235627 0.040779 6 C -0.385142 0.007954 9 C 1.229509 0.514786 11 C -0.460016 0.020931 15 C -0.648675 -0.001777 19 O -0.604997 0.094553 20 O -0.066004 0.275888 22 O -0.605234 -0.033388 23 O -0.177085 0.083507 Electronic spatial extent (au): = 1580.6512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5833 Y= -0.8630 Z= 2.3897 Tot= 2.9937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7816 YY= -64.7975 ZZ= -62.9673 XY= -5.5315 XZ= 1.5241 YZ= 2.2035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4005 YY= -4.6154 ZZ= -2.7852 XY= -5.5315 XZ= 1.5241 YZ= 2.2035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -45.6648 YYY= -0.1645 ZZZ= -3.2549 XYY= -5.3046 XXY= -6.9843 XXZ= -3.4020 XZZ= -2.1331 YZZ= -1.1556 YYZ= 2.4523 XYZ= 1.7717 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1002.0177 YYYY= -469.2567 ZZZZ= -355.9608 XXXY= 49.3109 XXXZ= 9.2749 YYYX= 9.7662 YYYZ= -3.4004 ZZZX= 0.6757 ZZZY= -0.4462 XXYY= -280.4237 XXZZ= -257.8527 YYZZ= -136.9955 XXYZ= 2.7527 YYXZ= 6.1215 ZZXY= 5.5046 N-N= 6.164327401106D+02 E-N=-2.490956992576D+03 KE= 5.340581488849D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00025 -0.27582 -0.09842 -0.09200 2 H(1) -0.00017 -0.75537 -0.26953 -0.25196 3 H(1) -0.00010 -0.44281 -0.15801 -0.14771 4 H(1) 0.00036 1.62995 0.58160 0.54369 5 C(13) -0.00030 -0.33781 -0.12054 -0.11268 6 C(13) 0.00801 9.00554 3.21340 3.00392 7 H(1) 0.00053 2.37134 0.84615 0.79099 8 H(1) 0.01261 56.36968 20.11410 18.80290 9 C(13) 0.09523 107.05736 38.20073 35.71049 10 H(1) -0.02597 -116.07201 -41.41738 -38.71745 11 C(13) -0.00311 -3.49089 -1.24563 -1.16443 12 H(1) 0.00215 9.60957 3.42893 3.20541 13 H(1) 0.00199 8.91125 3.17976 2.97247 14 H(1) 0.01338 59.81915 21.34496 19.95352 15 C(13) -0.00182 -2.04076 -0.72820 -0.68073 16 H(1) -0.00002 -0.09298 -0.03318 -0.03101 17 H(1) -0.00021 -0.94220 -0.33620 -0.31428 18 H(1) 0.00001 0.02651 0.00946 0.00884 19 O(17) 0.02167 -13.13909 -4.68836 -4.38273 20 O(17) 0.01961 -11.88815 -4.24199 -3.96546 21 H(1) -0.00125 -5.56697 -1.98643 -1.85694 22 O(17) 0.12002 -72.75522 -25.96087 -24.26853 23 O(17) 0.01927 -11.68113 -4.16812 -3.89640 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004460 0.006415 -0.001955 2 Atom -0.001200 0.003615 -0.002415 3 Atom -0.003492 0.006365 -0.002873 4 Atom 0.000267 0.002424 -0.002690 5 Atom 0.027370 -0.021441 -0.005929 6 Atom -0.010221 -0.007866 0.018087 7 Atom -0.002861 -0.004846 0.007707 8 Atom -0.004142 0.005397 -0.001255 9 Atom -0.119268 -0.089759 0.209026 10 Atom 0.079254 -0.065807 -0.013447 11 Atom 0.005892 -0.008458 0.002566 12 Atom -0.005227 0.004554 0.000673 13 Atom 0.006514 0.000040 -0.006553 14 Atom 0.000415 -0.001911 0.001497 15 Atom 0.000715 -0.001426 0.000712 16 Atom 0.000846 -0.002679 0.001833 17 Atom 0.000656 -0.000492 -0.000165 18 Atom 0.002391 -0.001029 -0.001362 19 Atom 0.281354 -0.244934 -0.036420 20 Atom 0.808720 -0.865868 0.057148 21 Atom 0.015820 -0.004420 -0.011400 22 Atom 0.046299 -0.011459 -0.034840 23 Atom -0.059192 0.163785 -0.104592 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003693 -0.001226 0.004846 2 Atom -0.002223 -0.000661 0.000122 3 Atom -0.001711 -0.002190 0.004447 4 Atom -0.003691 -0.001604 0.001604 5 Atom 0.010491 -0.031098 -0.015907 6 Atom 0.006880 -0.013520 -0.025360 7 Atom 0.001168 0.004310 -0.001593 8 Atom -0.001054 0.002586 -0.004688 9 Atom 0.211101 -0.323946 -0.352201 10 Atom 0.088865 -0.128940 -0.069510 11 Atom -0.007557 -0.018285 0.006763 12 Atom -0.002425 -0.003289 0.008239 13 Atom -0.008082 -0.001361 -0.000226 14 Atom -0.001670 -0.006733 0.000953 15 Atom -0.001812 0.002937 -0.002714 16 Atom -0.000351 0.003386 -0.001116 17 Atom -0.001765 0.001838 -0.001949 18 Atom -0.002210 0.002128 -0.001371 19 Atom -0.056516 -0.408373 0.028339 20 Atom 0.342889 -1.306031 -0.250426 21 Atom -0.000863 0.006285 -0.004630 22 Atom -0.058809 0.046139 0.067385 23 Atom 0.218235 -0.100825 -0.179090 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0056 -0.756 -0.270 -0.252 0.9295 0.3412 -0.1398 1 C(13) Bbb -0.0041 -0.545 -0.194 -0.182 0.2576 -0.3294 0.9084 Bcc 0.0097 1.300 0.464 0.434 -0.2639 0.8804 0.3941 Baa -0.0028 -1.520 -0.542 -0.507 0.5637 0.1786 0.8064 2 H(1) Bbb -0.0017 -0.882 -0.315 -0.294 0.7395 0.3257 -0.5891 Bcc 0.0045 2.402 0.857 0.801 -0.3679 0.9285 0.0515 Baa -0.0057 -3.057 -1.091 -1.020 0.6040 -0.1984 0.7719 3 H(1) Bbb -0.0029 -1.554 -0.554 -0.518 0.7724 0.3847 -0.5054 Bcc 0.0086 4.610 1.645 1.538 -0.1967 0.9014 0.3856 Baa -0.0034 -1.810 -0.646 -0.604 0.4064 0.0060 0.9137 4 H(1) Bbb -0.0024 -1.277 -0.456 -0.426 0.6996 0.6411 -0.3154 Bcc 0.0058 3.087 1.102 1.030 -0.5877 0.7674 0.2564 Baa -0.0331 -4.445 -1.586 -1.483 0.2197 0.7115 0.6675 5 C(13) Bbb -0.0170 -2.287 -0.816 -0.763 -0.5285 0.6619 -0.5316 Bcc 0.0502 6.732 2.402 2.246 0.8200 0.2360 -0.5215 Baa -0.0235 -3.157 -1.127 -1.053 0.1263 0.8283 0.5458 6 C(13) Bbb -0.0148 -1.984 -0.708 -0.662 0.9463 -0.2657 0.1842 Bcc 0.0383 5.141 1.835 1.715 -0.2976 -0.4932 0.8174 Baa -0.0063 -3.370 -1.203 -1.124 -0.5916 0.7603 0.2682 7 H(1) Bbb -0.0030 -1.608 -0.574 -0.536 0.7376 0.6447 -0.2007 Bcc 0.0093 4.978 1.776 1.660 0.3256 -0.0791 0.9422 Baa -0.0059 -3.164 -1.129 -1.055 0.7734 -0.1797 -0.6079 8 H(1) Bbb -0.0023 -1.207 -0.431 -0.403 0.6098 0.4731 0.6359 Bcc 0.0082 4.371 1.560 1.458 -0.1734 0.8625 -0.4754 Baa -0.3238 -43.449 -15.504 -14.493 0.2851 0.7107 0.6431 9 C(13) Bbb -0.3155 -42.338 -15.107 -14.122 0.8441 -0.5041 0.1828 Bcc 0.6393 85.787 30.611 28.615 -0.4541 -0.4907 0.7436 Baa -0.1139 -60.775 -21.686 -20.272 0.0104 0.8160 0.5779 10 H(1) Bbb -0.1012 -54.007 -19.271 -18.015 0.6553 -0.4421 0.6125 Bcc 0.2151 114.782 40.957 38.287 0.7553 0.3724 -0.5393 Baa -0.0141 -1.897 -0.677 -0.633 0.6811 0.0354 0.7314 11 C(13) Bbb -0.0115 -1.540 -0.549 -0.514 0.1858 0.9578 -0.2194 Bcc 0.0256 3.436 1.226 1.146 0.7082 -0.2853 -0.6458 Baa -0.0070 -3.760 -1.342 -1.254 0.7348 -0.2839 0.6160 12 H(1) Bbb -0.0049 -2.634 -0.940 -0.879 0.6402 0.5903 -0.4916 Bcc 0.0120 6.394 2.282 2.133 -0.2241 0.7556 0.6155 Baa -0.0071 -3.807 -1.358 -1.270 0.3102 0.3770 0.8727 13 H(1) Bbb -0.0049 -2.615 -0.933 -0.872 0.4660 0.7399 -0.4853 Bcc 0.0120 6.422 2.292 2.142 0.8286 -0.5572 -0.0539 Baa -0.0059 -3.142 -1.121 -1.048 0.7400 0.1538 0.6548 14 H(1) Bbb -0.0022 -1.152 -0.411 -0.384 0.0084 0.9713 -0.2377 Bcc 0.0080 4.294 1.532 1.432 -0.6725 0.1814 0.7175 Baa -0.0033 -0.441 -0.157 -0.147 -0.0785 0.7971 0.5987 15 C(13) Bbb -0.0019 -0.258 -0.092 -0.086 0.7893 0.4166 -0.4511 Bcc 0.0052 0.699 0.249 0.233 0.6090 -0.4371 0.6618 Baa -0.0030 -1.627 -0.581 -0.543 -0.2444 0.8947 0.3740 16 H(1) Bbb -0.0019 -0.995 -0.355 -0.332 0.7280 0.4241 -0.5387 Bcc 0.0049 2.622 0.936 0.875 0.6406 -0.1405 0.7549 Baa -0.0023 -1.220 -0.435 -0.407 0.0431 0.7541 0.6554 17 H(1) Bbb -0.0014 -0.773 -0.276 -0.258 0.7693 0.3935 -0.5034 Bcc 0.0037 1.993 0.711 0.665 0.6375 -0.5259 0.5631 Baa -0.0026 -1.380 -0.492 -0.460 -0.0798 0.5924 0.8017 18 H(1) Bbb -0.0020 -1.046 -0.373 -0.349 0.5696 0.6871 -0.4511 Bcc 0.0045 2.426 0.866 0.809 0.8181 -0.4206 0.3922 Baa -0.3168 22.924 8.180 7.646 0.5674 0.1253 0.8138 19 O(17) Bbb -0.2487 17.996 6.421 6.003 -0.0077 0.9891 -0.1469 Bcc 0.5655 -40.919 -14.601 -13.649 0.8234 -0.0771 -0.5622 Baa -0.9358 67.717 24.163 22.588 -0.4227 0.8382 -0.3446 20 O(17) Bbb -0.9223 66.736 23.813 22.261 0.4448 0.5232 0.7269 Bcc 1.8581 -134.453 -47.976 -44.849 0.7896 0.1540 -0.5940 Baa -0.0146 -7.811 -2.787 -2.606 -0.1750 0.3940 0.9023 21 H(1) Bbb -0.0027 -1.451 -0.518 -0.484 0.1670 0.9150 -0.3672 Bcc 0.0174 9.263 3.305 3.090 0.9703 -0.0865 0.2259 Baa -0.1234 8.926 3.185 2.977 -0.3985 -0.6177 0.6780 22 O(17) Bbb 0.0402 -2.911 -1.039 -0.971 0.3067 0.6069 0.7332 Bcc 0.0831 -6.015 -2.146 -2.006 0.8644 -0.5001 0.0524 Baa -0.1988 14.389 5.134 4.799 -0.5093 0.6075 0.6095 23 O(17) Bbb -0.1849 13.380 4.774 4.463 0.7164 -0.0932 0.6915 Bcc 0.3838 -27.768 -9.908 -9.263 0.4769 0.7888 -0.3877 --------------------------------------------------------------------------------- 1\1\GINC-NODE052\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\26-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.4442251552,-1.2986705844,-0.9157306567\H,1.3920776002, -2.290134778,-0.4659181497\H,0.6184259736,-1.1970909747,-1.6134402345\ H,2.3820997341,-1.2124703555,-1.4635745255\C,1.3937018552,-0.246821718 7,0.1821851158\C,0.0262422211,-0.2132137476,0.9144441822\H,0.151497259 1,0.3697366117,1.8264332899\H,-0.2500842183,-1.2317593055,1.1949763073 \C,-1.0862206973,0.3862696692,0.0903300688\H,-0.3316177977,1.040723744 2,-0.8137207446\C,-1.9797157056,1.4007261037,0.7476737907\H,-1.3844672 649,2.217420463,1.1536118422\H,-2.690161682,1.8087877499,0.0300320053\ H,-2.5351801217,0.9451399143,1.5721453945\C,2.5274451182,-0.4261580791 ,1.1761176139\H,2.5496690311,0.3982717141,1.8880855402\H,2.3912591417, -1.3568726296,1.7258730085\H,3.4845558392,-0.4666459114,0.6578677215\O ,1.5898887361,1.0775447553,-0.337381285\O,0.6871395212,1.3257221113,-1 .3499502506\H,-3.426763711,-1.118429494,-0.201322248\O,-1.7336111604,- 0.5063604499,-0.7558242656\O,-2.542706827,-1.4017448082,0.0522124791\\ Version=EM64L-G09RevD.01\State=2-A\HF=-537.1436204\S2=0.759645\S2-1=0. \S2A=0.75006\RMSD=9.557e-09\RMSF=4.997e-06\Dipole=-0.6279145,-0.340459 1,0.9364981\Quadrupole=5.5082309,-3.4497638,-2.0584672,-4.0994978,1.17 90748,1.6164389\PG=C01 [X(C6H13O4)]\\@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 12 days 20 hours 46 minutes 56.1 seconds. File lengths (MBytes): RWF= 1452 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 00:52:43 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "24-mhp-avtz-17ooh-15-ts30.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.4442251552,-1.2986705844,-0.9157306567 H,0,1.3920776002,-2.290134778,-0.4659181497 H,0,0.6184259736,-1.1970909747,-1.6134402345 H,0,2.3820997341,-1.2124703555,-1.4635745255 C,0,1.3937018552,-0.2468217187,0.1821851158 C,0,0.0262422211,-0.2132137476,0.9144441822 H,0,0.1514972591,0.3697366117,1.8264332899 H,0,-0.2500842183,-1.2317593055,1.1949763073 C,0,-1.0862206973,0.3862696692,0.0903300688 H,0,-0.3316177977,1.0407237442,-0.8137207446 C,0,-1.9797157056,1.4007261037,0.7476737907 H,0,-1.3844672649,2.217420463,1.1536118422 H,0,-2.690161682,1.8087877499,0.0300320053 H,0,-2.5351801217,0.9451399143,1.5721453945 C,0,2.5274451182,-0.4261580791,1.1761176139 H,0,2.5496690311,0.3982717141,1.8880855402 H,0,2.3912591417,-1.3568726296,1.7258730085 H,0,3.4845558392,-0.4666459114,0.6578677215 O,0,1.5898887361,1.0775447553,-0.337381285 O,0,0.6871395212,1.3257221113,-1.3499502506 H,0,-3.426763711,-1.118429494,-0.201322248 O,0,-1.7336111604,-0.5063604499,-0.7558242656 O,0,-2.542706827,-1.4017448082,0.0522124791 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0858 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5213 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5515 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5184 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4361 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0896 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.092 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5087 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.5032 calculate D2E/DX2 analytically ! ! R12 R(9,22) 1.3899 calculate D2E/DX2 analytically ! ! R13 R(10,20) 1.186 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0936 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0895 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0895 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3791 calculate D2E/DX2 analytically ! ! R21 R(21,23) 0.9623 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.4523 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.293 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7018 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.2387 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.914 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.9493 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.6795 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 112.6348 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.467 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 111.8378 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.5919 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 105.7342 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 104.1078 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.7759 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.9087 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 113.6214 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.2453 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.2311 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.927 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 117.8778 calculate D2E/DX2 analytically ! ! A20 A(6,9,22) 114.8855 calculate D2E/DX2 analytically ! ! A21 A(11,9,22) 115.01 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 110.1332 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 110.6362 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.5157 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.7329 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.0001 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.7554 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.7088 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 109.7474 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.4304 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 108.6157 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.7317 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.5532 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 110.0092 calculate D2E/DX2 analytically ! ! A35 A(10,20,19) 100.7822 calculate D2E/DX2 analytically ! ! A36 A(9,22,23) 108.4642 calculate D2E/DX2 analytically ! ! A37 A(21,23,22) 100.5853 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -66.7465 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 58.2437 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 174.3318 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 53.1918 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 178.182 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -65.73 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 174.2088 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -60.801 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 55.287 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 165.9589 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) 48.7421 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -72.8608 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 40.4922 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -76.7245 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 161.6726 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -71.6167 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 171.1665 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 49.5636 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 173.3781 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -66.7339 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 52.9016 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -60.4992 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 59.3887 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 179.0243 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 52.6495 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 172.5375 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -67.827 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 54.1347 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -68.7976 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 174.6144 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,11) -133.5039 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,22) 85.9067 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) -13.1414 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,22) -153.7308 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 104.9035 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,22) -35.6859 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 55.5405 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) 175.7772 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) -63.708 calculate D2E/DX2 analytically ! ! D40 D(22,9,11,12) -163.9177 calculate D2E/DX2 analytically ! ! D41 D(22,9,11,13) -43.6811 calculate D2E/DX2 analytically ! ! D42 D(22,9,11,14) 76.8337 calculate D2E/DX2 analytically ! ! D43 D(6,9,22,23) 71.6158 calculate D2E/DX2 analytically ! ! D44 D(11,9,22,23) -70.122 calculate D2E/DX2 analytically ! ! D45 D(5,19,20,10) 52.1377 calculate D2E/DX2 analytically ! ! D46 D(9,22,23,21) 111.454 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444225 -1.298671 -0.915731 2 1 0 1.392078 -2.290135 -0.465918 3 1 0 0.618426 -1.197091 -1.613440 4 1 0 2.382100 -1.212470 -1.463575 5 6 0 1.393702 -0.246822 0.182185 6 6 0 0.026242 -0.213214 0.914444 7 1 0 0.151497 0.369737 1.826433 8 1 0 -0.250084 -1.231759 1.194976 9 6 0 -1.086221 0.386270 0.090330 10 1 0 -0.331618 1.040724 -0.813721 11 6 0 -1.979716 1.400726 0.747674 12 1 0 -1.384467 2.217420 1.153612 13 1 0 -2.690162 1.808788 0.030032 14 1 0 -2.535180 0.945140 1.572145 15 6 0 2.527445 -0.426158 1.176118 16 1 0 2.549669 0.398272 1.888086 17 1 0 2.391259 -1.356873 1.725873 18 1 0 3.484556 -0.466646 0.657868 19 8 0 1.589889 1.077545 -0.337381 20 8 0 0.687140 1.325722 -1.349950 21 1 0 -3.426764 -1.118429 -0.201322 22 8 0 -1.733611 -0.506360 -0.755824 23 8 0 -2.542707 -1.401745 0.052212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089978 0.000000 3 H 1.085846 1.763544 0.000000 4 H 1.089574 1.771108 1.770096 0.000000 5 C 1.521301 2.143634 2.174473 2.148938 0.000000 6 C 2.557036 2.843327 2.776490 3.493358 1.551541 7 H 3.460374 3.724088 3.808635 4.278214 2.150992 8 H 2.707443 2.564259 2.939850 3.741211 2.167460 9 C 3.202240 3.689785 2.883693 4.123086 2.561105 10 H 2.938842 3.766525 2.559287 3.586566 2.371989 11 C 4.666586 5.144342 4.367362 5.544714 3.796595 12 H 4.964532 5.536256 4.829808 5.727202 3.838539 13 H 5.257748 5.806187 4.762674 6.089885 4.574563 14 H 5.201911 5.481246 4.968132 6.168510 4.334614 15 C 2.512065 2.731254 3.467034 2.758149 1.518367 16 H 3.458758 3.756179 4.305295 3.722391 2.159283 17 H 2.806836 2.583271 3.784109 3.192728 2.147162 18 H 2.707661 2.994407 3.729221 2.504432 2.155520 19 O 2.449919 3.375932 2.783170 2.672093 1.436101 20 O 2.765712 3.788518 2.537466 3.054214 2.306418 21 H 4.926398 4.966300 4.285303 5.945168 4.913620 22 O 3.279020 3.610516 2.597055 4.235396 3.275257 23 O 4.104042 4.066967 3.578972 5.156273 4.104394 6 7 8 9 10 6 C 0.000000 7 H 1.089607 0.000000 8 H 1.092012 1.767709 0.000000 9 C 1.508681 2.132199 2.130114 0.000000 10 H 2.164943 2.766593 3.034088 1.347236 0.000000 11 C 2.580016 2.601678 3.181459 1.503182 2.298648 12 H 2.820511 2.495158 3.631167 2.138371 2.522599 13 H 3.499932 3.656905 4.068906 2.144719 2.620032 14 H 2.887081 2.759345 3.178492 2.146531 3.249181 15 C 2.523853 2.588723 2.892061 3.859735 3.779608 16 H 2.773008 2.399134 3.313008 4.056077 4.001789 17 H 2.749487 2.829810 2.697072 4.219764 4.428551 18 H 3.477067 3.629650 3.849860 4.684182 4.359004 19 O 2.382880 2.692964 3.326636 2.796848 1.980011 20 O 2.816486 3.360094 3.727700 2.470179 1.186015 21 H 3.740000 4.373829 3.471856 2.797735 3.823206 22 O 2.443934 3.315001 2.555911 1.389921 2.088638 23 O 2.958978 3.680318 2.567279 2.306469 3.406524 11 12 13 14 15 11 C 0.000000 12 H 1.089080 0.000000 13 H 1.089154 1.770381 0.000000 14 H 1.093551 1.765788 1.774266 0.000000 15 C 4.882168 4.721448 5.790675 5.259988 0.000000 16 H 4.777110 4.396155 5.735656 5.123922 1.089531 17 H 5.259909 5.230599 6.222389 5.439917 1.089499 18 H 5.775241 5.581878 6.610515 6.250301 1.089166 19 O 3.744845 3.516983 4.357584 4.547529 2.330411 20 O 3.393784 3.369644 3.680199 4.366558 3.582852 21 H 3.056254 4.139410 3.027327 2.863290 6.150543 22 O 2.440912 3.344672 2.625351 2.858113 4.679256 23 O 2.941848 3.956382 3.213993 2.796090 5.284068 16 17 18 19 20 16 H 0.000000 17 H 1.769728 0.000000 18 H 1.770743 1.768739 0.000000 19 O 2.517001 3.290228 2.639092 0.000000 20 O 3.848903 4.422785 3.881939 1.379074 0.000000 21 H 6.510281 6.133541 6.994953 5.477921 4.921120 22 O 5.114206 4.888430 5.406419 3.705334 3.093468 23 O 5.704628 5.210295 6.129366 4.834977 4.453880 21 22 23 21 H 0.000000 22 O 1.883844 0.000000 23 O 0.962343 1.452333 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 6 0 1.431437 -1.295236 -0.919809 2 1 0 1.379614 -2.286874 -0.470341 3 1 0 0.601557 -1.191115 -1.612282 4 1 0 2.366087 -1.211007 -1.473439 5 6 0 1.390401 -0.244014 0.179103 6 6 0 0.027626 -0.207487 0.919906 7 1 0 0.160030 0.374525 1.831484 8 1 0 -0.249495 -1.225530 1.201478 9 6 0 -1.088453 0.395339 0.103152 10 1 0 -0.337870 1.048521 -0.805154 11 6 0 -1.975285 1.411577 0.766737 12 1 0 -1.375471 2.226503 1.169497 13 1 0 -2.689171 1.821904 0.053817 14 1 0 -2.526733 0.956818 1.594356 15 6 0 2.529872 -0.426863 1.165819 16 1 0 2.558603 0.397022 1.878184 17 1 0 2.394789 -1.357610 1.715793 18 1 0 3.483626 -0.469390 0.641578 19 8 0 1.586658 1.080212 -0.340794 20 8 0 0.678232 1.331338 -1.347542 21 1 0 -3.434532 -1.103304 -0.174888 22 8 0 -1.743345 -0.495092 -0.739540 23 8 0 -2.549622 -1.389002 0.072934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9518715 0.9162033 0.8402556 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 616.4483636829 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 = 616.4327401106 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.70D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-15-ts30.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 = 0.7596 S= 0.5048 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) = -537.143620414 A.U. after 1 cycles NFock= 1 Conv=0.74D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7596, after 0.7501 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 0.13809913D+03 **** Warning!!: The largest beta MO coefficient is 0.13739936D+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= 1.02D+02 3.77D+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= 1.17D+01 5.70D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 8.70D-01 1.35D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 1.61D-02 1.27D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.57D-04 1.68D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 3.56D-06 1.34D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 4.02D-08 1.62D-05. 55 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 4.59D-10 1.70D-06. 8 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 4.78D-12 1.34D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 5.47D-14 1.32D-08. 1 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.63D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 550 with 72 vectors. Isotropic polarizability for W= 0.000000 103.60 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 -- -19.32462 -19.32199 -19.31970 -19.30919 -10.36511 Alpha occ. eigenvalues -- -10.35992 -10.29864 -10.29223 -10.28454 -10.27347 Alpha occ. eigenvalues -- -1.25230 -1.24107 -1.04343 -1.00032 -0.90437 Alpha occ. eigenvalues -- -0.86226 -0.80826 -0.79749 -0.70713 -0.68502 Alpha occ. eigenvalues -- -0.62829 -0.61094 -0.58588 -0.56845 -0.56636 Alpha occ. eigenvalues -- -0.54932 -0.52579 -0.52035 -0.51195 -0.49110 Alpha occ. eigenvalues -- -0.48518 -0.47569 -0.46756 -0.46412 -0.44105 Alpha occ. eigenvalues -- -0.43351 -0.41869 -0.40388 -0.36665 -0.34990 Alpha occ. eigenvalues -- -0.30414 Alpha virt. eigenvalues -- 0.02513 0.03223 0.03829 0.04117 0.05016 Alpha virt. eigenvalues -- 0.05364 0.05506 0.06019 0.06599 0.07459 Alpha virt. eigenvalues -- 0.07692 0.07886 0.08293 0.08918 0.10062 Alpha virt. eigenvalues -- 0.10412 0.11411 0.11487 0.12110 0.12523 Alpha virt. eigenvalues -- 0.12907 0.13290 0.13628 0.13881 0.14052 Alpha virt. eigenvalues -- 0.14286 0.14751 0.14863 0.15590 0.16013 Alpha virt. eigenvalues -- 0.16474 0.17002 0.17455 0.18115 0.18170 Alpha virt. eigenvalues -- 0.18291 0.19041 0.19807 0.20640 0.21431 Alpha virt. eigenvalues -- 0.21640 0.22072 0.22506 0.23084 0.23463 Alpha virt. eigenvalues -- 0.23784 0.24281 0.24670 0.24966 0.25173 Alpha virt. eigenvalues -- 0.25383 0.26409 0.26461 0.27258 0.27614 Alpha virt. eigenvalues -- 0.27942 0.28583 0.29523 0.29714 0.30108 Alpha virt. eigenvalues -- 0.30385 0.30791 0.31516 0.31612 0.32249 Alpha virt. eigenvalues -- 0.33289 0.33655 0.34384 0.34583 0.35027 Alpha virt. eigenvalues -- 0.35748 0.35900 0.36298 0.36840 0.37192 Alpha virt. eigenvalues -- 0.37427 0.37771 0.38171 0.38745 0.39136 Alpha virt. eigenvalues -- 0.39239 0.39503 0.40248 0.40404 0.40806 Alpha virt. eigenvalues -- 0.41262 0.41804 0.42310 0.42497 0.42781 Alpha virt. eigenvalues -- 0.43585 0.43845 0.44002 0.44705 0.45179 Alpha virt. eigenvalues -- 0.45433 0.46046 0.46150 0.46756 0.46978 Alpha virt. eigenvalues -- 0.47664 0.47915 0.48205 0.48772 0.49782 Alpha virt. eigenvalues -- 0.50146 0.50463 0.50725 0.51453 0.51580 Alpha virt. eigenvalues -- 0.51996 0.52344 0.52726 0.53195 0.54047 Alpha virt. eigenvalues -- 0.54502 0.54729 0.55832 0.55989 0.56600 Alpha virt. eigenvalues -- 0.56985 0.57547 0.57726 0.58651 0.58964 Alpha virt. eigenvalues -- 0.59870 0.60027 0.61287 0.61504 0.62746 Alpha virt. eigenvalues -- 0.63055 0.63298 0.63916 0.64774 0.65279 Alpha virt. eigenvalues -- 0.65384 0.66037 0.66802 0.67029 0.67571 Alpha virt. eigenvalues -- 0.68031 0.68776 0.69250 0.70023 0.70520 Alpha virt. eigenvalues -- 0.71548 0.72495 0.73407 0.74894 0.75374 Alpha virt. eigenvalues -- 0.75670 0.76001 0.77259 0.77726 0.78004 Alpha virt. eigenvalues -- 0.78539 0.79660 0.79830 0.80817 0.81126 Alpha virt. eigenvalues -- 0.81367 0.81945 0.82324 0.83394 0.83501 Alpha virt. eigenvalues -- 0.84034 0.84866 0.85644 0.86124 0.87232 Alpha virt. eigenvalues -- 0.87317 0.87777 0.88300 0.88583 0.89334 Alpha virt. eigenvalues -- 0.90315 0.90458 0.91424 0.91990 0.92462 Alpha virt. eigenvalues -- 0.93368 0.93743 0.93946 0.94168 0.94783 Alpha virt. eigenvalues -- 0.95356 0.95729 0.96225 0.96649 0.97320 Alpha virt. eigenvalues -- 0.97510 0.98236 0.99137 0.99744 0.99920 Alpha virt. eigenvalues -- 1.00375 1.01293 1.02015 1.02328 1.02705 Alpha virt. eigenvalues -- 1.03231 1.04167 1.04805 1.05599 1.06108 Alpha virt. eigenvalues -- 1.06458 1.07508 1.07785 1.09000 1.09589 Alpha virt. eigenvalues -- 1.10109 1.10760 1.11025 1.11604 1.12139 Alpha virt. eigenvalues -- 1.12455 1.13243 1.13717 1.13804 1.15013 Alpha virt. eigenvalues -- 1.15961 1.16275 1.16622 1.17810 1.18709 Alpha virt. eigenvalues -- 1.19192 1.19615 1.20624 1.21079 1.21716 Alpha virt. eigenvalues -- 1.22168 1.22735 1.23463 1.24226 1.24519 Alpha virt. eigenvalues -- 1.24939 1.25861 1.27316 1.27838 1.28455 Alpha virt. eigenvalues -- 1.29534 1.30147 1.31352 1.32164 1.32799 Alpha virt. eigenvalues -- 1.33837 1.34070 1.34330 1.35735 1.36205 Alpha virt. eigenvalues -- 1.36396 1.36848 1.37676 1.38532 1.39227 Alpha virt. eigenvalues -- 1.40830 1.41214 1.41275 1.41723 1.42427 Alpha virt. eigenvalues -- 1.43869 1.44409 1.44720 1.45515 1.46959 Alpha virt. eigenvalues -- 1.47393 1.48133 1.48757 1.49437 1.51149 Alpha virt. eigenvalues -- 1.51432 1.51925 1.52711 1.53144 1.53725 Alpha virt. eigenvalues -- 1.54113 1.55286 1.55698 1.55925 1.56784 Alpha virt. eigenvalues -- 1.57100 1.58206 1.58268 1.58773 1.59685 Alpha virt. eigenvalues -- 1.60439 1.60698 1.61430 1.61991 1.62630 Alpha virt. eigenvalues -- 1.63130 1.63680 1.64516 1.65730 1.65840 Alpha virt. eigenvalues -- 1.66323 1.66642 1.67645 1.67981 1.68523 Alpha virt. eigenvalues -- 1.68944 1.70241 1.71131 1.71930 1.72042 Alpha virt. eigenvalues -- 1.73081 1.73443 1.74466 1.75421 1.75842 Alpha virt. eigenvalues -- 1.76683 1.76800 1.77053 1.78614 1.79474 Alpha virt. eigenvalues -- 1.79845 1.80364 1.81705 1.82145 1.82640 Alpha virt. eigenvalues -- 1.83156 1.83939 1.84364 1.86283 1.88141 Alpha virt. eigenvalues -- 1.88417 1.89034 1.89921 1.90641 1.90823 Alpha virt. eigenvalues -- 1.91016 1.92294 1.92689 1.93028 1.93915 Alpha virt. eigenvalues -- 1.94822 1.96199 1.97339 1.97676 1.98598 Alpha virt. eigenvalues -- 2.00731 2.01299 2.01987 2.03082 2.04162 Alpha virt. eigenvalues -- 2.04587 2.05690 2.06471 2.07788 2.08136 Alpha virt. eigenvalues -- 2.09135 2.09996 2.10547 2.10755 2.11987 Alpha virt. eigenvalues -- 2.12994 2.13959 2.14368 2.16212 2.16454 Alpha virt. eigenvalues -- 2.17197 2.17416 2.19126 2.19559 2.20936 Alpha virt. eigenvalues -- 2.21657 2.22283 2.23722 2.24878 2.26324 Alpha virt. eigenvalues -- 2.26428 2.28136 2.28752 2.31235 2.31583 Alpha virt. eigenvalues -- 2.32210 2.33640 2.34463 2.35123 2.36454 Alpha virt. eigenvalues -- 2.36806 2.37573 2.40320 2.40981 2.42330 Alpha virt. eigenvalues -- 2.44132 2.44780 2.45543 2.47007 2.48593 Alpha virt. eigenvalues -- 2.49594 2.50208 2.51390 2.53028 2.53464 Alpha virt. eigenvalues -- 2.55782 2.56748 2.58529 2.61600 2.62309 Alpha virt. eigenvalues -- 2.63599 2.66212 2.66463 2.67980 2.69142 Alpha virt. eigenvalues -- 2.71590 2.72004 2.73143 2.76068 2.76721 Alpha virt. eigenvalues -- 2.77588 2.79127 2.83145 2.84254 2.84783 Alpha virt. eigenvalues -- 2.86752 2.87714 2.88500 2.90863 2.93353 Alpha virt. eigenvalues -- 2.94461 2.95517 2.96621 2.99582 3.01451 Alpha virt. eigenvalues -- 3.03375 3.03715 3.07114 3.08742 3.09598 Alpha virt. eigenvalues -- 3.10691 3.12347 3.14920 3.15979 3.16545 Alpha virt. eigenvalues -- 3.19399 3.22060 3.23439 3.24391 3.25477 Alpha virt. eigenvalues -- 3.27679 3.29269 3.31275 3.32645 3.34279 Alpha virt. eigenvalues -- 3.35141 3.35801 3.37281 3.37671 3.39210 Alpha virt. eigenvalues -- 3.40597 3.42112 3.44441 3.44835 3.45453 Alpha virt. eigenvalues -- 3.46364 3.47643 3.49310 3.49940 3.51712 Alpha virt. eigenvalues -- 3.52543 3.52978 3.54214 3.54838 3.55485 Alpha virt. eigenvalues -- 3.56657 3.57880 3.59579 3.59731 3.60149 Alpha virt. eigenvalues -- 3.61382 3.63324 3.63578 3.65292 3.65417 Alpha virt. eigenvalues -- 3.66147 3.67911 3.69071 3.69686 3.70320 Alpha virt. eigenvalues -- 3.71266 3.72567 3.72905 3.73779 3.74799 Alpha virt. eigenvalues -- 3.75903 3.77286 3.77624 3.78446 3.80669 Alpha virt. eigenvalues -- 3.82575 3.83809 3.85138 3.86847 3.87028 Alpha virt. eigenvalues -- 3.87989 3.89624 3.91143 3.91891 3.93634 Alpha virt. eigenvalues -- 3.94057 3.94641 3.96409 3.97488 3.97863 Alpha virt. eigenvalues -- 3.99099 3.99459 4.00560 4.02013 4.02594 Alpha virt. eigenvalues -- 4.04254 4.05448 4.06208 4.08075 4.08283 Alpha virt. eigenvalues -- 4.09034 4.11658 4.12400 4.13054 4.15240 Alpha virt. eigenvalues -- 4.15661 4.17082 4.17337 4.19185 4.19655 Alpha virt. eigenvalues -- 4.21426 4.22544 4.24339 4.24666 4.26191 Alpha virt. eigenvalues -- 4.27499 4.28652 4.30591 4.31700 4.31959 Alpha virt. eigenvalues -- 4.32705 4.34347 4.36997 4.37732 4.38959 Alpha virt. eigenvalues -- 4.40518 4.40823 4.43483 4.44307 4.46115 Alpha virt. eigenvalues -- 4.47756 4.48072 4.50343 4.51205 4.52344 Alpha virt. eigenvalues -- 4.53355 4.54520 4.56364 4.57290 4.58477 Alpha virt. eigenvalues -- 4.58998 4.60060 4.62210 4.62946 4.63868 Alpha virt. eigenvalues -- 4.65170 4.65773 4.66772 4.68192 4.70413 Alpha virt. eigenvalues -- 4.70685 4.72527 4.73229 4.74631 4.76198 Alpha virt. eigenvalues -- 4.77442 4.79258 4.79916 4.81967 4.84086 Alpha virt. eigenvalues -- 4.84856 4.87525 4.89300 4.89820 4.93180 Alpha virt. eigenvalues -- 4.94267 4.95045 4.96601 4.97326 5.00024 Alpha virt. eigenvalues -- 5.01897 5.04239 5.04484 5.05033 5.06340 Alpha virt. eigenvalues -- 5.08731 5.09658 5.10724 5.12042 5.12852 Alpha virt. eigenvalues -- 5.14612 5.16631 5.16869 5.18339 5.19556 Alpha virt. eigenvalues -- 5.20659 5.21609 5.23079 5.23839 5.25172 Alpha virt. eigenvalues -- 5.26934 5.27984 5.28564 5.30913 5.31508 Alpha virt. eigenvalues -- 5.34303 5.34931 5.36818 5.38195 5.39972 Alpha virt. eigenvalues -- 5.41244 5.42776 5.45262 5.46331 5.50093 Alpha virt. eigenvalues -- 5.51098 5.51918 5.52950 5.55093 5.56067 Alpha virt. eigenvalues -- 5.58532 5.61050 5.63093 5.65433 5.67762 Alpha virt. eigenvalues -- 5.70771 5.76175 5.78916 5.81911 5.83030 Alpha virt. eigenvalues -- 5.86290 5.86575 5.90194 5.91095 5.92836 Alpha virt. eigenvalues -- 5.94384 5.96866 5.98985 6.00754 6.04892 Alpha virt. eigenvalues -- 6.08376 6.09640 6.10134 6.13141 6.14045 Alpha virt. eigenvalues -- 6.24191 6.26782 6.28858 6.33751 6.36937 Alpha virt. eigenvalues -- 6.38531 6.41796 6.44408 6.49348 6.51142 Alpha virt. eigenvalues -- 6.57584 6.58083 6.59841 6.60889 6.62856 Alpha virt. eigenvalues -- 6.64914 6.67181 6.70608 6.71571 6.72878 Alpha virt. eigenvalues -- 6.73776 6.76027 6.77511 6.82320 6.84167 Alpha virt. eigenvalues -- 6.86765 6.88712 6.90297 6.94907 6.96829 Alpha virt. eigenvalues -- 6.99333 7.01931 7.03883 7.08821 7.09111 Alpha virt. eigenvalues -- 7.11111 7.13848 7.15697 7.18378 7.20398 Alpha virt. eigenvalues -- 7.22182 7.27764 7.30704 7.40580 7.45714 Alpha virt. eigenvalues -- 7.48939 7.52968 7.58845 7.59113 7.64161 Alpha virt. eigenvalues -- 7.72702 7.81468 7.88449 8.04416 8.10178 Alpha virt. eigenvalues -- 8.19016 8.37130 8.51725 14.58643 15.34770 Alpha virt. eigenvalues -- 15.85815 16.09363 17.48320 17.72411 18.12799 Alpha virt. eigenvalues -- 18.74489 19.39059 19.78393 Beta occ. eigenvalues -- -19.32514 -19.31928 -19.31748 -19.29854 -10.35950 Beta occ. eigenvalues -- -10.35799 -10.29859 -10.29235 -10.28457 -10.27343 Beta occ. eigenvalues -- -1.24032 -1.23506 -1.03639 -0.98418 -0.89677 Beta occ. eigenvalues -- -0.85646 -0.80632 -0.79709 -0.69077 -0.67725 Beta occ. eigenvalues -- -0.62269 -0.60293 -0.57796 -0.56338 -0.56002 Beta occ. eigenvalues -- -0.54430 -0.51615 -0.51343 -0.49981 -0.48741 Beta occ. eigenvalues -- -0.48264 -0.47160 -0.46239 -0.46040 -0.43089 Beta occ. eigenvalues -- -0.42588 -0.40454 -0.39456 -0.36511 -0.33131 Beta virt. eigenvalues -- -0.05253 0.02655 0.03284 0.03909 0.04236 Beta virt. eigenvalues -- 0.05099 0.05448 0.05610 0.06174 0.06723 Beta virt. eigenvalues -- 0.07534 0.07762 0.08022 0.08398 0.09571 Beta virt. eigenvalues -- 0.10212 0.10508 0.11509 0.11618 0.12232 Beta virt. eigenvalues -- 0.12652 0.13015 0.13340 0.13770 0.14067 Beta virt. eigenvalues -- 0.14195 0.14446 0.14871 0.14978 0.15781 Beta virt. eigenvalues -- 0.16117 0.16662 0.17155 0.17562 0.18280 Beta virt. eigenvalues -- 0.18343 0.18404 0.19260 0.19935 0.20848 Beta virt. eigenvalues -- 0.21618 0.21782 0.22259 0.22722 0.23300 Beta virt. eigenvalues -- 0.23697 0.23895 0.24415 0.24936 0.25103 Beta virt. eigenvalues -- 0.25438 0.25506 0.26496 0.26572 0.27419 Beta virt. eigenvalues -- 0.27742 0.28041 0.28692 0.29614 0.29894 Beta virt. eigenvalues -- 0.30304 0.30464 0.31068 0.31578 0.31815 Beta virt. eigenvalues -- 0.32319 0.33449 0.33829 0.34490 0.34674 Beta virt. eigenvalues -- 0.35248 0.35964 0.35972 0.36467 0.36979 Beta virt. eigenvalues -- 0.37276 0.37542 0.37872 0.38312 0.38898 Beta virt. eigenvalues -- 0.39232 0.39407 0.39585 0.40357 0.40504 Beta virt. eigenvalues -- 0.40933 0.41499 0.41906 0.42410 0.42750 Beta virt. eigenvalues -- 0.43035 0.43695 0.44022 0.44099 0.44875 Beta virt. eigenvalues -- 0.45252 0.45643 0.46105 0.46302 0.46884 Beta virt. eigenvalues -- 0.47129 0.47774 0.48098 0.48584 0.48900 Beta virt. eigenvalues -- 0.49932 0.50281 0.50559 0.50787 0.51560 Beta virt. eigenvalues -- 0.51691 0.52184 0.52478 0.52813 0.53248 Beta virt. eigenvalues -- 0.54108 0.54656 0.54864 0.55921 0.56129 Beta virt. eigenvalues -- 0.56666 0.57218 0.57600 0.57883 0.58890 Beta virt. eigenvalues -- 0.59051 0.59957 0.60089 0.61421 0.61572 Beta virt. eigenvalues -- 0.62882 0.63088 0.63383 0.64006 0.64909 Beta virt. eigenvalues -- 0.65396 0.65534 0.66172 0.66899 0.67161 Beta virt. eigenvalues -- 0.67629 0.68101 0.68845 0.69340 0.70108 Beta virt. eigenvalues -- 0.70638 0.71619 0.72614 0.73481 0.75010 Beta virt. eigenvalues -- 0.75410 0.75741 0.76229 0.77290 0.77813 Beta virt. eigenvalues -- 0.78110 0.78631 0.79800 0.79895 0.80911 Beta virt. eigenvalues -- 0.81223 0.81428 0.82038 0.82389 0.83452 Beta virt. eigenvalues -- 0.83604 0.84113 0.84948 0.85735 0.86228 Beta virt. eigenvalues -- 0.87297 0.87370 0.87842 0.88394 0.88650 Beta virt. eigenvalues -- 0.89424 0.90366 0.90530 0.91473 0.92090 Beta virt. eigenvalues -- 0.92535 0.93431 0.93849 0.94080 0.94244 Beta virt. eigenvalues -- 0.94895 0.95413 0.95917 0.96317 0.96723 Beta virt. eigenvalues -- 0.97428 0.97601 0.98410 0.99268 0.99795 Beta virt. eigenvalues -- 0.99994 1.00460 1.01501 1.02096 1.02391 Beta virt. eigenvalues -- 1.02842 1.03314 1.04295 1.05029 1.05654 Beta virt. eigenvalues -- 1.06251 1.06507 1.07630 1.07827 1.09131 Beta virt. eigenvalues -- 1.09670 1.10178 1.10860 1.11109 1.11676 Beta virt. eigenvalues -- 1.12200 1.12519 1.13329 1.13764 1.13859 Beta virt. eigenvalues -- 1.15118 1.16047 1.16372 1.16728 1.17886 Beta virt. eigenvalues -- 1.18837 1.19269 1.19655 1.20666 1.21164 Beta virt. eigenvalues -- 1.21807 1.22328 1.22794 1.23647 1.24261 Beta virt. eigenvalues -- 1.24599 1.25046 1.25951 1.27349 1.27882 Beta virt. eigenvalues -- 1.28502 1.29612 1.30222 1.31439 1.32291 Beta virt. eigenvalues -- 1.32849 1.33888 1.34234 1.34425 1.35824 Beta virt. eigenvalues -- 1.36249 1.36440 1.36921 1.37741 1.38630 Beta virt. eigenvalues -- 1.39306 1.40889 1.41291 1.41329 1.41829 Beta virt. eigenvalues -- 1.42489 1.43944 1.44497 1.44813 1.45582 Beta virt. eigenvalues -- 1.47065 1.47503 1.48217 1.48850 1.49486 Beta virt. eigenvalues -- 1.51245 1.51474 1.52021 1.52963 1.53262 Beta virt. eigenvalues -- 1.53769 1.54207 1.55367 1.55816 1.55978 Beta virt. eigenvalues -- 1.56816 1.57221 1.58310 1.58377 1.58895 Beta virt. eigenvalues -- 1.59812 1.60586 1.60884 1.61537 1.62076 Beta virt. eigenvalues -- 1.62717 1.63245 1.63785 1.64635 1.65807 Beta virt. eigenvalues -- 1.65992 1.66468 1.66744 1.67749 1.68062 Beta virt. eigenvalues -- 1.68781 1.69012 1.70348 1.71285 1.72072 Beta virt. eigenvalues -- 1.72262 1.73332 1.73550 1.74560 1.75504 Beta virt. eigenvalues -- 1.75992 1.76758 1.76953 1.77189 1.78756 Beta virt. eigenvalues -- 1.79591 1.79882 1.80443 1.81787 1.82286 Beta virt. eigenvalues -- 1.82728 1.83236 1.84053 1.84555 1.86427 Beta virt. eigenvalues -- 1.88275 1.88697 1.89127 1.90043 1.90763 Beta virt. eigenvalues -- 1.90910 1.91207 1.92542 1.92808 1.93227 Beta virt. eigenvalues -- 1.94099 1.94997 1.96324 1.97453 1.97870 Beta virt. eigenvalues -- 1.98706 2.00827 2.01445 2.02167 2.03301 Beta virt. eigenvalues -- 2.04419 2.04702 2.05817 2.06613 2.07928 Beta virt. eigenvalues -- 2.08316 2.09224 2.10113 2.10670 2.10852 Beta virt. eigenvalues -- 2.12108 2.13061 2.14113 2.14481 2.16263 Beta virt. eigenvalues -- 2.16673 2.17336 2.17558 2.19420 2.19667 Beta virt. eigenvalues -- 2.21084 2.21872 2.22453 2.23931 2.24996 Beta virt. eigenvalues -- 2.26443 2.26760 2.28319 2.28882 2.31488 Beta virt. eigenvalues -- 2.31862 2.32381 2.33788 2.34669 2.35371 Beta virt. eigenvalues -- 2.36614 2.37083 2.37735 2.40470 2.41227 Beta virt. eigenvalues -- 2.42608 2.44282 2.44985 2.45745 2.47268 Beta virt. eigenvalues -- 2.48963 2.49863 2.50440 2.51561 2.53199 Beta virt. eigenvalues -- 2.53773 2.56141 2.57005 2.58802 2.61866 Beta virt. eigenvalues -- 2.62579 2.63904 2.66533 2.66819 2.68302 Beta virt. eigenvalues -- 2.69418 2.71851 2.72291 2.73501 2.76239 Beta virt. eigenvalues -- 2.76945 2.77873 2.79220 2.83326 2.84449 Beta virt. eigenvalues -- 2.84978 2.87078 2.88009 2.88697 2.91127 Beta virt. eigenvalues -- 2.93814 2.94714 2.95854 2.96871 2.99890 Beta virt. eigenvalues -- 3.01758 3.03647 3.04291 3.07335 3.09027 Beta virt. eigenvalues -- 3.09820 3.11031 3.12529 3.15333 3.16156 Beta virt. eigenvalues -- 3.16965 3.19721 3.22355 3.23614 3.24648 Beta virt. eigenvalues -- 3.25724 3.28001 3.29484 3.31609 3.32900 Beta virt. eigenvalues -- 3.34507 3.35344 3.36075 3.37505 3.37910 Beta virt. eigenvalues -- 3.39407 3.40878 3.42238 3.44775 3.45095 Beta virt. eigenvalues -- 3.45597 3.46518 3.47821 3.49503 3.50102 Beta virt. eigenvalues -- 3.51937 3.52657 3.53222 3.54300 3.55100 Beta virt. eigenvalues -- 3.55705 3.56824 3.58004 3.59638 3.59934 Beta virt. eigenvalues -- 3.60493 3.61692 3.63534 3.63978 3.65514 Beta virt. eigenvalues -- 3.65597 3.66564 3.68101 3.69490 3.69815 Beta virt. eigenvalues -- 3.70516 3.71604 3.72912 3.73139 3.73939 Beta virt. eigenvalues -- 3.74957 3.76125 3.77448 3.77814 3.78588 Beta virt. eigenvalues -- 3.80985 3.82783 3.84027 3.85268 3.86995 Beta virt. eigenvalues -- 3.87235 3.88294 3.89826 3.91337 3.92068 Beta virt. eigenvalues -- 3.93862 3.94169 3.94899 3.96601 3.97686 Beta virt. eigenvalues -- 3.98033 3.99343 3.99796 4.00651 4.02241 Beta virt. eigenvalues -- 4.02711 4.04952 4.05783 4.06681 4.08211 Beta virt. eigenvalues -- 4.08506 4.09393 4.11950 4.12676 4.13238 Beta virt. eigenvalues -- 4.15704 4.15833 4.17469 4.17616 4.19331 Beta virt. eigenvalues -- 4.19785 4.21596 4.22719 4.24636 4.25033 Beta virt. eigenvalues -- 4.26352 4.27635 4.29079 4.30897 4.31946 Beta virt. eigenvalues -- 4.32295 4.32874 4.34831 4.37236 4.37974 Beta virt. eigenvalues -- 4.39252 4.40566 4.41111 4.43620 4.44590 Beta virt. eigenvalues -- 4.46279 4.48009 4.48202 4.50483 4.51386 Beta virt. eigenvalues -- 4.52596 4.53511 4.54709 4.56605 4.57507 Beta virt. eigenvalues -- 4.58760 4.59177 4.60235 4.62515 4.63119 Beta virt. eigenvalues -- 4.64151 4.65359 4.65958 4.66981 4.68332 Beta virt. eigenvalues -- 4.70582 4.70763 4.72662 4.73455 4.74875 Beta virt. eigenvalues -- 4.76381 4.77604 4.79513 4.80008 4.82206 Beta virt. eigenvalues -- 4.84409 4.85051 4.87796 4.89539 4.90007 Beta virt. eigenvalues -- 4.93343 4.94673 4.95148 4.96732 4.97504 Beta virt. eigenvalues -- 5.00223 5.02012 5.04571 5.04623 5.05204 Beta virt. eigenvalues -- 5.06499 5.08930 5.09949 5.10905 5.12291 Beta virt. eigenvalues -- 5.13018 5.14835 5.16766 5.17014 5.18509 Beta virt. eigenvalues -- 5.19738 5.20881 5.21814 5.23343 5.23958 Beta virt. eigenvalues -- 5.25384 5.27167 5.28130 5.28823 5.31073 Beta virt. eigenvalues -- 5.31793 5.34422 5.35120 5.36947 5.38393 Beta virt. eigenvalues -- 5.40067 5.41583 5.42905 5.45346 5.46475 Beta virt. eigenvalues -- 5.50365 5.51297 5.52033 5.53073 5.55321 Beta virt. eigenvalues -- 5.56217 5.58697 5.61257 5.63372 5.65820 Beta virt. eigenvalues -- 5.67994 5.71199 5.76523 5.79536 5.82053 Beta virt. eigenvalues -- 5.83824 5.86392 5.86927 5.90414 5.91309 Beta virt. eigenvalues -- 5.92993 5.94519 5.97055 5.99065 6.00992 Beta virt. eigenvalues -- 6.05008 6.08533 6.09948 6.10300 6.13334 Beta virt. eigenvalues -- 6.14304 6.24470 6.27428 6.29098 6.33998 Beta virt. eigenvalues -- 6.37578 6.39473 6.42027 6.44940 6.50129 Beta virt. eigenvalues -- 6.51655 6.57859 6.58275 6.59997 6.61095 Beta virt. eigenvalues -- 6.63397 6.65480 6.67582 6.70899 6.72509 Beta virt. eigenvalues -- 6.73764 6.73970 6.76512 6.77910 6.82655 Beta virt. eigenvalues -- 6.84566 6.87152 6.88824 6.90541 6.95630 Beta virt. eigenvalues -- 6.97849 7.00125 7.02367 7.04359 7.09575 Beta virt. eigenvalues -- 7.10496 7.11676 7.14229 7.16915 7.19185 Beta virt. eigenvalues -- 7.21649 7.23189 7.28839 7.31556 7.41556 Beta virt. eigenvalues -- 7.47174 7.50193 7.53060 7.59059 7.60874 Beta virt. eigenvalues -- 7.65945 7.72966 7.81581 7.89615 8.06637 Beta virt. eigenvalues -- 8.11566 8.19360 8.37411 8.52259 14.59927 Beta virt. eigenvalues -- 15.35005 15.86212 16.09446 17.48805 17.72491 Beta virt. eigenvalues -- 18.12810 18.74528 19.39619 19.78436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.743969 0.349752 0.425119 0.470196 -0.525230 -0.019140 2 H 0.349752 0.394679 -0.020466 0.002299 0.072911 -0.012481 3 H 0.425119 -0.020466 0.382809 -0.014187 -0.090151 -0.006915 4 H 0.470196 0.002299 -0.014187 0.409497 -0.079415 0.022994 5 C -0.525230 0.072911 -0.090151 -0.079415 6.769022 -0.432495 6 C -0.019140 -0.012481 -0.006915 0.022994 -0.432495 7.226405 7 H 0.045734 0.008442 -0.005185 0.003298 -0.190308 0.487605 8 H 0.003150 -0.029666 0.009204 0.000264 0.128625 0.067752 9 C -0.038637 0.030652 -0.041927 0.003409 0.011172 -0.509159 10 H 0.007982 0.004844 -0.020733 0.001747 -0.037456 -0.176315 11 C -0.014525 -0.000830 -0.003789 0.001355 -0.032488 0.005866 12 H -0.003014 -0.000150 -0.000538 -0.000045 -0.006437 -0.012069 13 H 0.000029 -0.000163 0.000105 0.000085 -0.003742 0.023289 14 H 0.000226 0.000041 -0.000235 0.000040 -0.014006 -0.031752 15 C -0.136091 -0.031587 0.023776 -0.035417 -0.955490 0.008864 16 H 0.003874 -0.002786 0.003595 -0.004162 -0.109161 -0.045120 17 H -0.018387 0.003077 -0.001982 -0.001376 -0.061528 -0.011929 18 H -0.029199 -0.006578 0.002659 -0.012441 -0.035824 0.007262 19 O 0.103464 -0.010639 0.013544 -0.008583 -0.634384 0.151261 20 O -0.045781 -0.003245 0.008109 0.000972 -0.028122 0.100259 21 H -0.001071 -0.000254 -0.000826 0.000080 -0.005523 0.012644 22 O 0.000042 -0.003579 0.006911 -0.002709 0.020855 0.138372 23 O 0.013408 0.002437 0.009030 -0.000425 0.003546 0.055246 7 8 9 10 11 12 1 C 0.045734 0.003150 -0.038637 0.007982 -0.014525 -0.003014 2 H 0.008442 -0.029666 0.030652 0.004844 -0.000830 -0.000150 3 H -0.005185 0.009204 -0.041927 -0.020733 -0.003789 -0.000538 4 H 0.003298 0.000264 0.003409 0.001747 0.001355 -0.000045 5 C -0.190308 0.128625 0.011172 -0.037456 -0.032488 -0.006437 6 C 0.487605 0.067752 -0.509159 -0.176315 0.005866 -0.012069 7 H 0.663335 -0.076180 -0.030754 0.048601 -0.089754 -0.015609 8 H -0.076180 0.615303 -0.066174 0.005851 -0.024650 -0.003402 9 C -0.030754 -0.066174 6.866503 0.154021 -0.539984 -0.012932 10 H 0.048601 0.005851 0.154021 0.650201 -0.200912 -0.010779 11 C -0.089754 -0.024650 -0.539984 -0.200912 6.811051 0.439753 12 H -0.015609 -0.003402 -0.012932 -0.010779 0.439753 0.363278 13 H -0.010044 0.001335 -0.131033 -0.057327 0.528917 0.014088 14 H 0.007858 -0.002941 -0.028170 0.013437 0.369925 -0.002885 15 C -0.120357 0.034124 -0.047760 0.001385 0.000989 0.002027 16 H -0.040067 0.010371 -0.005489 -0.001961 -0.000975 0.000231 17 H -0.004911 -0.014811 0.017713 0.001529 0.002356 0.000258 18 H -0.005437 0.004826 -0.007168 -0.001939 -0.000027 0.000146 19 O 0.011387 -0.009237 0.102822 0.047823 -0.004240 0.006880 20 O 0.014636 -0.008355 -0.307563 0.035641 -0.002691 -0.001401 21 H 0.000791 0.008120 -0.018683 0.000730 0.007611 -0.000412 22 O 0.007549 -0.006519 -0.466307 0.020955 0.056935 -0.001977 23 O 0.018113 -0.041035 -0.164060 0.005959 -0.051931 -0.001763 13 14 15 16 17 18 1 C 0.000029 0.000226 -0.136091 0.003874 -0.018387 -0.029199 2 H -0.000163 0.000041 -0.031587 -0.002786 0.003077 -0.006578 3 H 0.000105 -0.000235 0.023776 0.003595 -0.001982 0.002659 4 H 0.000085 0.000040 -0.035417 -0.004162 -0.001376 -0.012441 5 C -0.003742 -0.014006 -0.955490 -0.109161 -0.061528 -0.035824 6 C 0.023289 -0.031752 0.008864 -0.045120 -0.011929 0.007262 7 H -0.010044 0.007858 -0.120357 -0.040067 -0.004911 -0.005437 8 H 0.001335 -0.002941 0.034124 0.010371 -0.014811 0.004826 9 C -0.131033 -0.028170 -0.047760 -0.005489 0.017713 -0.007168 10 H -0.057327 0.013437 0.001385 -0.001961 0.001529 -0.001939 11 C 0.528917 0.369925 0.000989 -0.000975 0.002356 -0.000027 12 H 0.014088 -0.002885 0.002027 0.000231 0.000258 0.000146 13 H 0.430093 -0.024086 0.000715 -0.000090 0.000248 -0.000011 14 H -0.024086 0.371088 0.001688 -0.000418 0.000094 0.000054 15 C 0.000715 0.001688 7.262929 0.508212 0.444173 0.431063 16 H -0.000090 -0.000418 0.508212 0.410596 -0.007305 0.003653 17 H 0.000248 0.000094 0.444173 -0.007305 0.398852 -0.013196 18 H -0.000011 0.000054 0.431063 0.003653 -0.013196 0.386008 19 O 0.001011 -0.000552 0.067521 0.019938 -0.001544 0.003330 20 O -0.003643 0.001779 0.001805 -0.004181 0.002540 -0.002908 21 H -0.001162 0.006928 0.000161 -0.000034 -0.000164 0.000010 22 O 0.003045 -0.003909 -0.005214 -0.000064 -0.001904 0.000430 23 O -0.011951 0.024891 -0.003692 -0.000471 0.000359 -0.000210 19 20 21 22 23 1 C 0.103464 -0.045781 -0.001071 0.000042 0.013408 2 H -0.010639 -0.003245 -0.000254 -0.003579 0.002437 3 H 0.013544 0.008109 -0.000826 0.006911 0.009030 4 H -0.008583 0.000972 0.000080 -0.002709 -0.000425 5 C -0.634384 -0.028122 -0.005523 0.020855 0.003546 6 C 0.151261 0.100259 0.012644 0.138372 0.055246 7 H 0.011387 0.014636 0.000791 0.007549 0.018113 8 H -0.009237 -0.008355 0.008120 -0.006519 -0.041035 9 C 0.102822 -0.307563 -0.018683 -0.466307 -0.164060 10 H 0.047823 0.035641 0.000730 0.020955 0.005959 11 C -0.004240 -0.002691 0.007611 0.056935 -0.051931 12 H 0.006880 -0.001401 -0.000412 -0.001977 -0.001763 13 H 0.001011 -0.003643 -0.001162 0.003045 -0.011951 14 H -0.000552 0.001779 0.006928 -0.003909 0.024891 15 C 0.067521 0.001805 0.000161 -0.005214 -0.003692 16 H 0.019938 -0.004181 -0.000034 -0.000064 -0.000471 17 H -0.001544 0.002540 -0.000164 -0.001904 0.000359 18 H 0.003330 -0.002908 0.000010 0.000430 -0.000210 19 O 9.054157 -0.312604 0.000229 0.002354 0.001060 20 O -0.312604 9.136248 -0.000622 -0.003932 -0.004218 21 H 0.000229 -0.000622 0.652351 0.029197 0.160060 22 O 0.002354 -0.003932 0.029197 8.983847 -0.169146 23 O 0.001060 -0.004218 0.160060 -0.169146 8.481718 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.005605 -0.000485 -0.001680 0.000600 0.002986 0.016332 2 H -0.000485 0.000299 0.000523 -0.000455 0.001384 -0.000795 3 H -0.001680 0.000523 0.002427 -0.001024 0.000564 -0.003450 4 H 0.000600 -0.000455 -0.001024 0.002483 -0.002551 0.001718 5 C 0.002986 0.001384 0.000564 -0.002551 0.077578 -0.014753 6 C 0.016332 -0.000795 -0.003450 0.001718 -0.014753 0.024600 7 H -0.000026 -0.000090 0.000194 0.000138 -0.008764 0.009351 8 H -0.000645 -0.000257 -0.000079 -0.000012 0.000078 0.011607 9 C -0.015317 0.000353 0.007847 -0.001341 0.016296 -0.074651 10 H -0.001375 -0.000084 -0.000967 -0.000084 -0.003552 -0.003278 11 C 0.001707 -0.000100 0.000034 -0.000002 0.006392 0.005506 12 H 0.000014 0.000025 0.000000 -0.000012 0.000658 -0.000652 13 H 0.000221 -0.000016 0.000013 -0.000002 0.000469 -0.000557 14 H 0.000022 -0.000016 -0.000025 0.000002 0.000399 0.000726 15 C 0.000266 -0.000310 -0.000856 0.000652 -0.024578 0.005388 16 H -0.000378 0.000128 -0.000030 0.000008 -0.000940 0.001361 17 H 0.000385 -0.000065 0.000152 -0.000139 0.004649 -0.002409 18 H -0.000509 -0.000213 -0.000201 0.000080 -0.008207 0.002085 19 O -0.007776 -0.000548 0.001772 -0.000933 -0.011148 -0.015183 20 O 0.008763 0.000244 -0.005043 0.001206 0.003743 0.027472 21 H -0.000064 0.000023 0.000060 -0.000010 0.000091 -0.000377 22 O 0.000292 -0.000233 -0.000663 0.000098 0.000471 -0.004637 23 O -0.001278 0.000099 0.000968 -0.000047 -0.000487 0.004320 7 8 9 10 11 12 1 C -0.000026 -0.000645 -0.015317 -0.001375 0.001707 0.000014 2 H -0.000090 -0.000257 0.000353 -0.000084 -0.000100 0.000025 3 H 0.000194 -0.000079 0.007847 -0.000967 0.000034 0.000000 4 H 0.000138 -0.000012 -0.001341 -0.000084 -0.000002 -0.000012 5 C -0.008764 0.000078 0.016296 -0.003552 0.006392 0.000658 6 C 0.009351 0.011607 -0.074651 -0.003278 0.005506 -0.000652 7 H 0.002697 -0.002986 0.004199 -0.004451 -0.001962 -0.000492 8 H -0.002986 0.008674 -0.002700 0.000896 0.002842 0.000218 9 C 0.004199 -0.002700 0.668120 0.002396 -0.012535 0.001235 10 H -0.004451 0.000896 0.002396 -0.085870 0.003403 0.000391 11 C -0.001962 0.002842 -0.012535 0.003403 -0.011911 -0.000252 12 H -0.000492 0.000218 0.001235 0.000391 -0.000252 0.001504 13 H -0.000292 0.000016 -0.004427 0.003803 -0.001525 0.000971 14 H 0.000412 0.000155 -0.003839 -0.000722 0.007279 0.000556 15 C -0.001849 0.000535 -0.006955 -0.001047 0.000083 -0.000188 16 H 0.000024 -0.000509 -0.000880 -0.000313 0.000228 0.000002 17 H -0.000302 0.000809 -0.000104 0.000018 -0.000080 0.000009 18 H -0.000035 0.000007 -0.000449 0.000005 0.000043 -0.000021 19 O 0.000583 -0.000150 0.045192 -0.001335 -0.004928 -0.000130 20 O 0.003442 0.000161 -0.133850 -0.029572 0.004142 -0.000674 21 H 0.000052 -0.000133 0.000778 -0.000020 -0.000559 0.000056 22 O -0.000750 -0.000646 0.037034 0.000648 0.003988 -0.000081 23 O 0.000373 0.000882 -0.011615 -0.002890 -0.000442 0.000513 13 14 15 16 17 18 1 C 0.000221 0.000022 0.000266 -0.000378 0.000385 -0.000509 2 H -0.000016 -0.000016 -0.000310 0.000128 -0.000065 -0.000213 3 H 0.000013 -0.000025 -0.000856 -0.000030 0.000152 -0.000201 4 H -0.000002 0.000002 0.000652 0.000008 -0.000139 0.000080 5 C 0.000469 0.000399 -0.024578 -0.000940 0.004649 -0.008207 6 C -0.000557 0.000726 0.005388 0.001361 -0.002409 0.002085 7 H -0.000292 0.000412 -0.001849 0.000024 -0.000302 -0.000035 8 H 0.000016 0.000155 0.000535 -0.000509 0.000809 0.000007 9 C -0.004427 -0.003839 -0.006955 -0.000880 -0.000104 -0.000449 10 H 0.003803 -0.000722 -0.001047 -0.000313 0.000018 0.000005 11 C -0.001525 0.007279 0.000083 0.000228 -0.000080 0.000043 12 H 0.000971 0.000556 -0.000188 0.000002 0.000009 -0.000021 13 H 0.002521 -0.000419 0.000246 0.000051 0.000012 0.000007 14 H -0.000419 0.008791 0.000032 0.000003 -0.000024 0.000008 15 C 0.000246 0.000032 0.017772 -0.000409 -0.002612 0.004243 16 H 0.000051 0.000003 -0.000409 -0.000196 0.001002 -0.000836 17 H 0.000012 -0.000024 -0.002612 0.001002 -0.000275 -0.000932 18 H 0.000007 0.000008 0.004243 -0.000836 -0.000932 0.002146 19 O -0.001118 -0.000314 0.003730 -0.000622 -0.000154 0.002650 20 O 0.002694 0.000716 0.006786 0.000849 -0.000325 0.000269 21 H -0.000467 -0.000030 -0.000071 -0.000006 -0.000001 -0.000004 22 O 0.002547 -0.000422 0.000085 0.000113 0.000072 -0.000070 23 O -0.002142 0.000035 -0.000939 -0.000139 -0.000047 0.000002 19 20 21 22 23 1 C -0.007776 0.008763 -0.000064 0.000292 -0.001278 2 H -0.000548 0.000244 0.000023 -0.000233 0.000099 3 H 0.001772 -0.005043 0.000060 -0.000663 0.000968 4 H -0.000933 0.001206 -0.000010 0.000098 -0.000047 5 C -0.011148 0.003743 0.000091 0.000471 -0.000487 6 C -0.015183 0.027472 -0.000377 -0.004637 0.004320 7 H 0.000583 0.003442 0.000052 -0.000750 0.000373 8 H -0.000150 0.000161 -0.000133 -0.000646 0.000882 9 C 0.045192 -0.133850 0.000778 0.037034 -0.011615 10 H -0.001335 -0.029572 -0.000020 0.000648 -0.002890 11 C -0.004928 0.004142 -0.000559 0.003988 -0.000442 12 H -0.000130 -0.000674 0.000056 -0.000081 0.000513 13 H -0.001118 0.002694 -0.000467 0.002547 -0.002142 14 H -0.000314 0.000716 -0.000030 -0.000422 0.000035 15 C 0.003730 0.006786 -0.000071 0.000085 -0.000939 16 H -0.000622 0.000849 -0.000006 0.000113 -0.000139 17 H -0.000154 -0.000325 -0.000001 0.000072 -0.000047 18 H 0.002650 0.000269 -0.000004 -0.000070 0.000002 19 O 0.140884 -0.057452 0.000145 -0.000660 0.002048 20 O -0.057452 0.571421 -0.000344 0.000264 -0.005023 21 H 0.000145 -0.000344 -0.007186 -0.004703 0.010082 22 O -0.000660 0.000264 -0.004703 -0.030260 -0.035873 23 O 0.002048 -0.005023 0.010082 -0.035873 0.127796 Mulliken charges and spin densities: 1 2 1 C -1.335869 -0.003550 2 H 0.253291 -0.000589 3 H 0.322071 0.000533 4 H 0.242523 0.000373 5 C 2.235628 0.040779 6 C -1.050443 -0.010276 7 H 0.271257 -0.000533 8 H 0.394044 0.018763 9 C 1.229509 0.514786 10 H 0.506719 -0.124002 11 C -1.257963 0.001349 12 H 0.246752 0.003650 13 H 0.240291 0.002606 14 H 0.310903 0.013326 15 C -1.453825 0.000003 16 H 0.261815 -0.001489 17 H 0.267838 -0.000360 18 H 0.275497 0.000069 19 O -0.604997 0.094553 20 O -0.572722 0.399891 21 H 0.149840 -0.002691 22 O -0.605233 -0.033387 23 O -0.326925 0.086197 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.517983 -0.003233 5 C 2.235628 0.040779 6 C -0.385142 0.007954 9 C 1.229509 0.514786 11 C -0.460017 0.020930 15 C -0.648675 -0.001778 19 O -0.604997 0.094553 20 O -0.066003 0.275889 22 O -0.605233 -0.033387 23 O -0.177085 0.083506 APT charges: 1 1 C -0.034733 2 H 0.007625 3 H 0.026758 4 H -0.001520 5 C 0.464451 6 C -0.201369 7 H -0.011719 8 H 0.052150 9 C 0.701754 10 H -0.243687 11 C -0.077002 12 H 0.022099 13 H 0.004381 14 H -0.016227 15 C 0.024067 16 H 0.001056 17 H 0.003874 18 H -0.001119 19 O -0.453690 20 O 0.128789 21 H 0.257540 22 O -0.240993 23 O -0.412484 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001870 5 C 0.464451 6 C -0.160939 9 C 0.701754 11 C -0.066750 15 C 0.027878 19 O -0.453690 20 O -0.114899 22 O -0.240993 23 O -0.154944 Electronic spatial extent (au): = 1580.6512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5833 Y= -0.8630 Z= 2.3897 Tot= 2.9937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7816 YY= -64.7975 ZZ= -62.9673 XY= -5.5315 XZ= 1.5241 YZ= 2.2035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4005 YY= -4.6154 ZZ= -2.7852 XY= -5.5315 XZ= 1.5241 YZ= 2.2035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -45.6648 YYY= -0.1645 ZZZ= -3.2549 XYY= -5.3046 XXY= -6.9843 XXZ= -3.4020 XZZ= -2.1331 YZZ= -1.1556 YYZ= 2.4523 XYZ= 1.7717 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1002.0178 YYYY= -469.2568 ZZZZ= -355.9608 XXXY= 49.3109 XXXZ= 9.2749 YYYX= 9.7662 YYYZ= -3.4004 ZZZX= 0.6757 ZZZY= -0.4462 XXYY= -280.4237 XXZZ= -257.8527 YYZZ= -136.9955 XXYZ= 2.7527 YYXZ= 6.1215 ZZXY= 5.5046 N-N= 6.164327401106D+02 E-N=-2.490956985154D+03 KE= 5.340581427240D+02 Exact polarizability: 128.698 2.750 92.085 -6.335 -2.112 90.013 Approx polarizability: 121.139 8.548 102.735 -4.950 -7.554 103.607 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00025 -0.27581 -0.09842 -0.09200 2 H(1) -0.00017 -0.75538 -0.26954 -0.25197 3 H(1) -0.00010 -0.44283 -0.15801 -0.14771 4 H(1) 0.00036 1.62992 0.58160 0.54368 5 C(13) -0.00030 -0.33768 -0.12049 -0.11264 6 C(13) 0.00801 9.00553 3.21340 3.00392 7 H(1) 0.00053 2.37133 0.84615 0.79099 8 H(1) 0.01261 56.36964 20.11409 18.80289 9 C(13) 0.09523 107.05740 38.20074 35.71050 10 H(1) -0.02597 -116.07201 -41.41738 -38.71745 11 C(13) -0.00311 -3.49096 -1.24566 -1.16446 12 H(1) 0.00215 9.60957 3.42893 3.20541 13 H(1) 0.00199 8.91126 3.17976 2.97248 14 H(1) 0.01338 59.81907 21.34493 19.95349 15 C(13) -0.00182 -2.04076 -0.72820 -0.68073 16 H(1) -0.00002 -0.09298 -0.03318 -0.03101 17 H(1) -0.00021 -0.94220 -0.33620 -0.31428 18 H(1) 0.00001 0.02650 0.00946 0.00884 19 O(17) 0.02167 -13.13905 -4.68834 -4.38272 20 O(17) 0.01961 -11.88807 -4.24196 -3.96543 21 H(1) -0.00125 -5.56682 -1.98638 -1.85689 22 O(17) 0.12002 -72.75475 -25.96070 -24.26837 23 O(17) 0.01927 -11.68111 -4.16811 -3.89640 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004460 0.006415 -0.001955 2 Atom -0.001200 0.003615 -0.002415 3 Atom -0.003492 0.006365 -0.002873 4 Atom 0.000267 0.002424 -0.002690 5 Atom 0.027370 -0.021441 -0.005930 6 Atom -0.010221 -0.007866 0.018087 7 Atom -0.002861 -0.004846 0.007707 8 Atom -0.004142 0.005397 -0.001255 9 Atom -0.119267 -0.089758 0.209026 10 Atom 0.079254 -0.065807 -0.013447 11 Atom 0.005892 -0.008458 0.002566 12 Atom -0.005227 0.004554 0.000673 13 Atom 0.006514 0.000040 -0.006553 14 Atom 0.000415 -0.001911 0.001497 15 Atom 0.000715 -0.001426 0.000712 16 Atom 0.000846 -0.002679 0.001833 17 Atom 0.000656 -0.000492 -0.000165 18 Atom 0.002391 -0.001029 -0.001362 19 Atom 0.281352 -0.244934 -0.036418 20 Atom 0.808718 -0.865875 0.057157 21 Atom 0.015820 -0.004420 -0.011400 22 Atom 0.046299 -0.011460 -0.034839 23 Atom -0.059191 0.163785 -0.104594 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003693 -0.001226 0.004846 2 Atom -0.002223 -0.000661 0.000122 3 Atom -0.001711 -0.002190 0.004447 4 Atom -0.003691 -0.001604 0.001604 5 Atom 0.010491 -0.031098 -0.015907 6 Atom 0.006880 -0.013520 -0.025360 7 Atom 0.001168 0.004310 -0.001593 8 Atom -0.001054 0.002586 -0.004688 9 Atom 0.211101 -0.323946 -0.352200 10 Atom 0.088865 -0.128940 -0.069510 11 Atom -0.007557 -0.018285 0.006763 12 Atom -0.002425 -0.003289 0.008239 13 Atom -0.008082 -0.001361 -0.000226 14 Atom -0.001670 -0.006733 0.000953 15 Atom -0.001812 0.002937 -0.002714 16 Atom -0.000351 0.003386 -0.001116 17 Atom -0.001765 0.001838 -0.001949 18 Atom -0.002210 0.002128 -0.001371 19 Atom -0.056519 -0.408375 0.028341 20 Atom 0.342874 -1.306036 -0.250417 21 Atom -0.000862 0.006285 -0.004630 22 Atom -0.058808 0.046136 0.067383 23 Atom 0.218234 -0.100823 -0.179088 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0056 -0.756 -0.270 -0.252 0.9295 0.3412 -0.1398 1 C(13) Bbb -0.0041 -0.545 -0.194 -0.182 0.2576 -0.3294 0.9084 Bcc 0.0097 1.300 0.464 0.434 -0.2639 0.8804 0.3941 Baa -0.0028 -1.520 -0.542 -0.507 0.5637 0.1786 0.8064 2 H(1) Bbb -0.0017 -0.882 -0.315 -0.294 0.7395 0.3257 -0.5891 Bcc 0.0045 2.402 0.857 0.801 -0.3679 0.9285 0.0515 Baa -0.0057 -3.057 -1.091 -1.020 0.6040 -0.1984 0.7719 3 H(1) Bbb -0.0029 -1.554 -0.554 -0.518 0.7724 0.3847 -0.5054 Bcc 0.0086 4.610 1.645 1.538 -0.1967 0.9014 0.3856 Baa -0.0034 -1.810 -0.646 -0.604 0.4064 0.0060 0.9137 4 H(1) Bbb -0.0024 -1.277 -0.456 -0.426 0.6996 0.6411 -0.3154 Bcc 0.0058 3.087 1.102 1.030 -0.5877 0.7674 0.2564 Baa -0.0331 -4.445 -1.586 -1.483 0.2197 0.7115 0.6675 5 C(13) Bbb -0.0170 -2.287 -0.816 -0.763 -0.5285 0.6619 -0.5316 Bcc 0.0502 6.732 2.402 2.246 0.8200 0.2360 -0.5215 Baa -0.0235 -3.157 -1.127 -1.053 0.1263 0.8283 0.5458 6 C(13) Bbb -0.0148 -1.984 -0.708 -0.662 0.9463 -0.2657 0.1842 Bcc 0.0383 5.141 1.835 1.715 -0.2976 -0.4932 0.8174 Baa -0.0063 -3.370 -1.203 -1.124 -0.5916 0.7603 0.2682 7 H(1) Bbb -0.0030 -1.608 -0.574 -0.536 0.7376 0.6447 -0.2007 Bcc 0.0093 4.978 1.776 1.660 0.3256 -0.0791 0.9422 Baa -0.0059 -3.164 -1.129 -1.055 0.7734 -0.1797 -0.6079 8 H(1) Bbb -0.0023 -1.207 -0.431 -0.403 0.6098 0.4731 0.6359 Bcc 0.0082 4.371 1.560 1.458 -0.1734 0.8625 -0.4754 Baa -0.3238 -43.449 -15.504 -14.493 0.2851 0.7107 0.6431 9 C(13) Bbb -0.3155 -42.337 -15.107 -14.122 0.8441 -0.5041 0.1828 Bcc 0.6393 85.787 30.611 28.615 -0.4541 -0.4907 0.7436 Baa -0.1139 -60.775 -21.686 -20.272 0.0104 0.8160 0.5779 10 H(1) Bbb -0.1012 -54.007 -19.271 -18.015 0.6553 -0.4421 0.6125 Bcc 0.2151 114.782 40.957 38.287 0.7553 0.3724 -0.5393 Baa -0.0141 -1.897 -0.677 -0.633 0.6811 0.0354 0.7314 11 C(13) Bbb -0.0115 -1.540 -0.549 -0.514 0.1858 0.9578 -0.2194 Bcc 0.0256 3.436 1.226 1.146 0.7082 -0.2853 -0.6458 Baa -0.0070 -3.760 -1.342 -1.254 0.7348 -0.2839 0.6160 12 H(1) Bbb -0.0049 -2.634 -0.940 -0.879 0.6402 0.5903 -0.4916 Bcc 0.0120 6.394 2.282 2.133 -0.2241 0.7556 0.6155 Baa -0.0071 -3.807 -1.358 -1.270 0.3102 0.3770 0.8727 13 H(1) Bbb -0.0049 -2.615 -0.933 -0.872 0.4660 0.7399 -0.4853 Bcc 0.0120 6.422 2.292 2.142 0.8286 -0.5572 -0.0539 Baa -0.0059 -3.142 -1.121 -1.048 0.7400 0.1538 0.6548 14 H(1) Bbb -0.0022 -1.152 -0.411 -0.384 0.0084 0.9713 -0.2377 Bcc 0.0080 4.294 1.532 1.432 -0.6725 0.1814 0.7175 Baa -0.0033 -0.441 -0.157 -0.147 -0.0785 0.7971 0.5987 15 C(13) Bbb -0.0019 -0.258 -0.092 -0.086 0.7893 0.4166 -0.4511 Bcc 0.0052 0.699 0.249 0.233 0.6090 -0.4371 0.6618 Baa -0.0030 -1.627 -0.581 -0.543 -0.2444 0.8947 0.3740 16 H(1) Bbb -0.0019 -0.995 -0.355 -0.332 0.7280 0.4241 -0.5387 Bcc 0.0049 2.622 0.936 0.875 0.6406 -0.1405 0.7549 Baa -0.0023 -1.220 -0.435 -0.407 0.0431 0.7541 0.6554 17 H(1) Bbb -0.0014 -0.773 -0.276 -0.258 0.7693 0.3935 -0.5034 Bcc 0.0037 1.993 0.711 0.665 0.6375 -0.5259 0.5631 Baa -0.0026 -1.380 -0.492 -0.460 -0.0798 0.5924 0.8017 18 H(1) Bbb -0.0020 -1.046 -0.373 -0.349 0.5696 0.6871 -0.4511 Bcc 0.0045 2.426 0.866 0.809 0.8181 -0.4206 0.3922 Baa -0.3168 22.924 8.180 7.647 0.5675 0.1253 0.8138 19 O(17) Bbb -0.2487 17.996 6.421 6.003 -0.0077 0.9891 -0.1469 Bcc 0.5655 -40.920 -14.601 -13.649 0.8234 -0.0771 -0.5622 Baa -0.9358 67.717 24.163 22.588 -0.4227 0.8382 -0.3446 20 O(17) Bbb -0.9223 66.736 23.813 22.261 0.4448 0.5232 0.7269 Bcc 1.8581 -134.453 -47.976 -44.849 0.7896 0.1540 -0.5940 Baa -0.0146 -7.811 -2.787 -2.606 -0.1750 0.3940 0.9023 21 H(1) Bbb -0.0027 -1.451 -0.518 -0.484 0.1670 0.9150 -0.3671 Bcc 0.0174 9.263 3.305 3.090 0.9703 -0.0865 0.2259 Baa -0.1234 8.926 3.185 2.977 -0.3985 -0.6177 0.6780 22 O(17) Bbb 0.0402 -2.911 -1.039 -0.971 0.3067 0.6069 0.7332 Bcc 0.0831 -6.015 -2.146 -2.006 0.8644 -0.5001 0.0524 Baa -0.1988 14.388 5.134 4.799 -0.5093 0.6075 0.6095 23 O(17) Bbb -0.1849 13.380 4.774 4.463 0.7164 -0.0932 0.6915 Bcc 0.3838 -27.768 -9.908 -9.262 0.4769 0.7888 -0.3877 --------------------------------------------------------------------------------- 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 ----1967.2171 -6.5016 -5.2263 -0.0006 0.0001 0.0004 Low frequencies --- 3.8631 60.5459 90.7583 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 30.1469537 32.6955104 51.2889734 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 -- -1967.2170 60.5398 90.7567 Red. masses -- 1.1245 4.5252 3.7989 Frc consts -- 2.5640 0.0098 0.0184 IR Inten -- 1285.2640 2.9268 0.4201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.20 0.06 -0.04 -0.03 -0.09 0.09 2 1 0.00 0.00 0.00 0.36 0.04 -0.07 -0.09 -0.05 0.17 3 1 0.00 0.00 0.00 0.17 -0.04 -0.02 -0.02 -0.09 0.08 4 1 0.00 0.00 0.00 0.18 0.22 -0.06 -0.02 -0.19 0.09 5 6 0.00 0.01 0.00 0.06 0.02 0.00 0.03 0.00 0.01 6 6 0.00 0.00 -0.01 0.03 -0.15 -0.05 0.06 0.07 0.07 7 1 0.00 0.01 -0.01 -0.04 -0.25 0.02 0.11 0.15 0.02 8 1 -0.02 0.00 -0.01 0.07 -0.20 -0.19 0.07 0.10 0.17 9 6 -0.04 -0.04 0.04 0.02 -0.12 -0.03 0.02 0.02 0.09 10 1 0.76 0.35 -0.53 -0.01 -0.14 -0.06 -0.02 0.07 0.10 11 6 0.01 0.00 -0.01 0.12 -0.04 -0.02 -0.11 -0.15 0.16 12 1 0.00 0.00 0.00 0.20 -0.05 -0.12 -0.22 -0.09 0.20 13 1 -0.01 0.00 0.00 0.09 -0.03 0.01 -0.18 -0.20 0.19 14 1 0.01 -0.01 -0.01 0.15 0.04 0.04 -0.04 -0.27 0.13 15 6 0.00 0.00 0.00 0.04 0.09 0.03 0.08 0.08 -0.03 16 1 0.00 0.00 0.00 -0.05 0.09 0.05 0.10 0.13 -0.09 17 1 0.00 0.00 0.00 0.10 0.08 0.02 0.11 0.12 0.04 18 1 0.00 0.00 0.00 0.07 0.18 0.07 0.05 0.05 -0.08 19 8 0.02 -0.01 0.02 -0.04 0.05 0.05 0.02 -0.04 -0.10 20 8 -0.05 0.00 0.00 -0.01 -0.03 0.00 -0.06 -0.06 -0.03 21 1 0.00 0.00 0.00 -0.23 0.30 -0.07 -0.04 0.16 -0.43 22 8 0.01 0.01 0.00 -0.06 -0.10 0.01 0.14 0.02 -0.02 23 8 0.00 0.00 0.00 -0.31 0.16 0.05 -0.13 0.13 -0.17 4 5 6 A A A Frequencies -- 112.1004 192.4729 204.7624 Red. masses -- 3.9547 1.3009 1.1540 Frc consts -- 0.0293 0.0284 0.0285 IR Inten -- 4.7599 0.8067 2.5781 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.07 0.06 -0.06 0.02 0.00 -0.01 -0.02 0.02 2 1 0.27 -0.05 0.11 0.40 0.01 0.03 -0.23 -0.01 0.01 3 1 0.09 -0.21 0.07 -0.31 -0.24 0.27 0.10 0.12 -0.09 4 1 0.10 0.03 0.03 -0.26 0.31 -0.30 0.08 -0.17 0.14 5 6 0.00 -0.01 0.00 -0.01 0.01 0.02 0.00 0.00 0.01 6 6 -0.04 -0.11 -0.06 0.00 -0.02 0.05 0.00 -0.03 0.03 7 1 -0.08 -0.26 0.04 0.00 -0.03 0.06 0.00 -0.04 0.03 8 1 -0.06 -0.15 -0.23 0.01 -0.02 0.03 0.01 -0.03 0.01 9 6 -0.02 0.04 0.02 0.01 -0.01 0.03 0.01 -0.01 0.03 10 1 -0.04 0.02 0.00 -0.01 -0.04 0.02 -0.02 -0.02 0.03 11 6 0.10 0.05 0.18 0.03 0.04 -0.04 0.02 0.04 -0.04 12 1 0.20 -0.07 0.28 0.06 -0.05 0.09 0.07 -0.16 0.30 13 1 0.12 0.23 0.26 0.18 0.16 -0.13 0.32 0.33 -0.17 14 1 0.08 -0.01 0.14 -0.15 0.06 -0.15 -0.33 -0.01 -0.30 15 6 -0.04 0.13 0.08 0.05 0.00 -0.04 0.04 0.03 -0.03 16 1 -0.12 0.20 0.00 0.21 0.11 -0.17 -0.10 -0.10 0.12 17 1 -0.02 0.18 0.16 -0.03 0.11 0.12 0.23 -0.10 -0.21 18 1 -0.01 0.13 0.13 0.00 -0.21 -0.11 0.04 0.32 -0.06 19 8 -0.05 -0.03 -0.06 -0.03 0.01 0.04 -0.02 0.00 0.00 20 8 -0.05 -0.12 -0.08 -0.01 -0.03 0.01 -0.03 0.00 0.01 21 1 0.03 -0.04 0.19 0.00 -0.04 -0.12 -0.01 -0.09 -0.14 22 8 -0.13 0.20 -0.05 0.03 0.00 0.01 0.00 0.00 0.01 23 8 0.10 -0.07 -0.10 -0.01 -0.02 -0.05 -0.01 -0.01 -0.01 7 8 9 A A A Frequencies -- 212.3965 230.6520 239.0615 Red. masses -- 1.6181 1.0853 1.2540 Frc consts -- 0.0430 0.0340 0.0422 IR Inten -- 10.2280 91.3036 1.5606 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.04 -0.01 -0.01 0.01 -0.02 -0.02 0.01 2 1 0.13 0.00 -0.05 -0.03 0.00 0.02 -0.33 0.00 0.01 3 1 0.06 -0.03 -0.04 0.00 0.00 0.00 0.13 0.17 -0.15 4 1 0.06 0.08 -0.04 0.00 -0.04 0.02 0.10 -0.24 0.18 5 6 0.01 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 0.02 -0.05 0.01 0.01 0.00 0.01 -0.03 0.00 7 1 0.01 -0.01 -0.04 0.01 0.02 -0.01 0.01 -0.03 0.01 8 1 -0.01 0.01 -0.07 0.02 0.01 0.01 0.03 -0.03 0.00 9 6 -0.01 0.03 -0.02 0.00 -0.01 0.00 0.01 -0.03 0.01 10 1 0.03 0.05 -0.01 0.01 0.01 0.00 -0.02 -0.03 0.02 11 6 -0.09 -0.07 0.03 -0.03 -0.03 -0.02 0.07 0.03 -0.01 12 1 -0.14 -0.24 0.44 -0.05 -0.09 0.14 0.14 0.00 -0.04 13 1 0.14 0.20 -0.05 0.08 0.07 -0.07 0.09 0.06 -0.01 14 1 -0.36 -0.28 -0.27 -0.15 -0.08 -0.12 0.05 0.10 0.02 15 6 -0.05 -0.03 0.04 0.02 0.01 0.00 0.00 0.03 0.00 16 1 0.05 0.09 -0.10 0.06 0.06 -0.06 0.22 0.28 -0.30 17 1 -0.25 0.09 0.20 -0.02 0.05 0.06 -0.23 0.27 0.34 18 1 -0.03 -0.29 0.11 0.01 -0.07 -0.01 -0.02 -0.40 0.00 19 8 0.04 -0.01 -0.03 0.02 0.00 -0.01 -0.01 0.00 -0.01 20 8 0.03 0.01 -0.02 0.01 0.02 0.01 -0.03 0.06 0.03 21 1 0.00 -0.20 -0.17 -0.02 0.60 0.71 -0.01 -0.09 -0.13 22 8 -0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.02 0.01 23 8 0.01 0.06 0.10 -0.01 -0.02 -0.04 -0.02 -0.04 -0.03 10 11 12 A A A Frequencies -- 278.7287 302.7857 308.1189 Red. masses -- 3.4749 3.1367 4.7317 Frc consts -- 0.1591 0.1694 0.2647 IR Inten -- 8.2477 0.1720 3.8716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.17 0.12 0.20 -0.11 -0.02 0.15 0.03 0.00 2 1 0.13 -0.09 0.30 0.32 -0.11 -0.01 0.27 0.02 -0.01 3 1 -0.25 -0.38 0.29 0.25 -0.23 -0.10 0.13 -0.06 -0.01 4 1 -0.21 -0.17 -0.11 0.25 0.03 0.08 0.14 0.14 0.00 5 6 0.02 -0.02 -0.01 0.00 -0.09 -0.03 0.08 0.04 -0.02 6 6 -0.02 -0.03 -0.08 -0.01 -0.06 0.02 0.06 0.17 0.01 7 1 -0.09 -0.05 -0.06 0.07 -0.12 0.04 0.13 0.38 -0.13 8 1 -0.01 -0.05 -0.12 -0.08 -0.05 -0.03 0.14 0.22 0.28 9 6 -0.02 -0.02 -0.09 -0.02 0.05 0.08 -0.10 0.01 0.06 10 1 0.05 0.04 -0.02 -0.09 0.07 0.17 -0.02 -0.07 0.06 11 6 0.00 -0.06 -0.01 -0.14 0.09 -0.10 -0.05 0.11 0.02 12 1 -0.01 -0.06 -0.01 -0.25 0.26 -0.27 -0.01 0.10 -0.03 13 1 -0.06 -0.06 0.05 -0.14 -0.17 -0.25 -0.02 0.10 -0.02 14 1 0.06 -0.12 0.00 -0.14 0.23 -0.03 -0.10 0.19 0.03 15 6 0.08 0.11 -0.05 0.04 -0.02 -0.07 0.05 -0.09 0.02 16 1 0.00 0.13 -0.07 0.10 0.03 -0.13 0.10 -0.17 0.10 17 1 0.26 0.10 -0.03 0.08 0.02 0.01 -0.04 -0.14 -0.09 18 1 0.05 0.26 -0.12 0.01 -0.07 -0.13 0.06 -0.12 0.04 19 8 0.11 -0.04 0.00 -0.04 -0.07 -0.01 0.16 -0.01 -0.09 20 8 0.07 0.22 0.10 -0.14 0.06 0.11 0.03 0.00 0.04 21 1 -0.05 -0.23 -0.09 0.05 0.06 0.03 -0.18 -0.22 -0.12 22 8 -0.13 0.01 -0.06 0.04 0.07 0.02 -0.18 0.01 0.10 23 8 -0.02 -0.01 0.05 0.06 0.06 0.02 -0.18 -0.23 -0.12 13 14 15 A A A Frequencies -- 312.8734 373.6965 417.1431 Red. masses -- 2.9333 2.5974 2.2764 Frc consts -- 0.1692 0.2137 0.2334 IR Inten -- 1.2213 1.0819 2.1805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.03 0.09 -0.07 0.15 -0.05 0.04 0.09 2 1 0.28 -0.06 0.02 0.14 0.02 0.34 -0.12 0.10 0.21 3 1 -0.13 -0.26 0.10 0.14 -0.28 0.06 -0.11 0.04 0.17 4 1 -0.10 0.11 -0.17 0.14 -0.12 0.21 -0.10 -0.12 -0.01 5 6 -0.03 -0.01 -0.07 -0.02 0.06 0.01 0.08 0.11 0.01 6 6 0.03 0.03 0.00 0.00 0.08 -0.03 0.04 -0.11 -0.02 7 1 0.10 0.07 -0.04 -0.02 0.19 -0.09 -0.09 -0.40 0.18 8 1 0.05 0.04 0.07 -0.01 0.11 0.09 0.16 -0.24 -0.37 9 6 0.04 -0.02 0.03 0.00 0.00 -0.08 0.03 -0.03 0.06 10 1 -0.06 0.02 0.07 -0.06 0.02 -0.11 -0.03 -0.03 0.10 11 6 0.11 0.03 0.03 0.07 -0.02 0.04 -0.04 -0.02 -0.06 12 1 0.22 -0.06 0.05 0.17 -0.14 0.12 -0.13 0.09 -0.13 13 1 0.17 0.16 0.03 0.06 0.14 0.14 -0.01 -0.18 -0.17 14 1 0.04 0.09 0.02 0.10 -0.10 0.01 -0.07 0.05 -0.04 15 6 -0.19 0.00 0.10 0.02 -0.16 -0.07 0.02 -0.09 0.06 16 1 -0.44 -0.09 0.22 0.25 -0.27 0.05 0.09 -0.21 0.20 17 1 -0.23 -0.08 -0.04 -0.12 -0.21 -0.20 -0.19 -0.15 -0.09 18 1 -0.06 0.16 0.33 -0.04 -0.29 -0.16 0.06 -0.19 0.15 19 8 0.02 -0.03 -0.12 -0.12 0.11 0.04 0.07 0.08 -0.11 20 8 -0.10 0.14 0.03 -0.06 0.04 -0.04 -0.08 0.00 -0.03 21 1 0.04 0.15 0.02 0.01 0.01 0.02 0.00 -0.03 -0.02 22 8 0.13 -0.09 0.03 0.00 -0.03 -0.05 -0.03 0.05 0.01 23 8 0.00 -0.01 -0.03 0.02 0.02 0.01 0.01 0.01 0.00 16 17 18 A A A Frequencies -- 453.4962 494.8764 539.1908 Red. masses -- 3.5377 3.2881 4.3055 Frc consts -- 0.4287 0.4744 0.7375 IR Inten -- 3.0455 11.7916 5.6662 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.04 -0.02 -0.14 -0.07 0.05 0.07 0.06 2 1 0.05 0.01 0.19 -0.09 -0.06 0.12 0.16 -0.01 -0.13 3 1 0.08 -0.20 -0.04 -0.08 -0.20 -0.01 0.17 0.07 -0.09 4 1 0.08 -0.10 0.11 -0.06 -0.35 -0.16 0.13 0.36 0.24 5 6 -0.07 0.04 -0.05 0.07 -0.03 -0.12 -0.14 -0.03 0.09 6 6 -0.08 -0.07 -0.03 0.16 0.01 -0.02 -0.03 -0.06 0.24 7 1 -0.08 -0.45 0.21 0.31 0.15 -0.13 -0.04 0.07 0.15 8 1 -0.15 -0.17 -0.46 0.16 0.06 0.18 -0.01 -0.04 0.36 9 6 -0.02 0.11 0.06 0.10 -0.01 0.06 0.12 -0.07 0.06 10 1 0.09 0.06 -0.12 0.02 -0.03 -0.08 0.08 -0.07 -0.11 11 6 -0.08 0.10 0.07 -0.01 -0.05 -0.06 0.08 -0.13 -0.07 12 1 -0.11 0.12 0.08 -0.23 0.10 -0.04 -0.10 -0.01 -0.05 13 1 -0.11 0.08 0.08 0.02 -0.27 -0.21 0.08 -0.32 -0.18 14 1 -0.06 0.08 0.08 -0.07 -0.09 -0.12 0.06 -0.20 -0.12 15 6 -0.07 0.01 -0.10 -0.06 0.02 0.03 -0.06 -0.02 -0.05 16 1 -0.01 -0.01 -0.09 -0.27 0.03 0.02 0.04 -0.03 -0.04 17 1 -0.05 0.00 -0.12 -0.15 0.03 0.03 -0.01 -0.03 -0.05 18 1 -0.10 0.01 -0.16 0.07 0.05 0.26 -0.14 -0.02 -0.18 19 8 0.00 0.05 0.03 -0.14 0.11 0.13 -0.03 -0.08 -0.10 20 8 0.19 0.06 -0.12 0.06 0.00 -0.05 0.08 0.17 -0.17 21 1 0.00 0.10 -0.04 -0.03 -0.06 -0.04 -0.03 -0.08 -0.02 22 8 0.12 -0.08 0.14 -0.05 0.11 0.09 -0.08 0.11 0.04 23 8 -0.06 -0.09 -0.03 -0.03 -0.03 -0.02 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 588.8059 670.6605 791.0385 Red. masses -- 3.9110 3.5028 3.8010 Frc consts -- 0.7989 0.9283 1.4013 IR Inten -- 1.3385 8.4021 0.9847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 -0.01 0.06 0.06 -0.01 0.18 0.20 2 1 -0.06 -0.13 -0.29 0.02 0.04 0.02 -0.04 0.16 0.14 3 1 -0.10 0.25 0.11 0.03 0.05 0.02 -0.05 0.29 0.27 4 1 -0.10 0.06 -0.16 0.02 0.13 0.12 -0.04 0.20 0.14 5 6 0.09 -0.14 0.10 -0.05 0.01 0.03 0.01 -0.03 -0.01 6 6 0.00 0.01 -0.04 0.02 0.09 -0.12 0.20 -0.04 -0.21 7 1 -0.02 -0.08 0.02 -0.04 -0.16 0.04 0.32 0.10 -0.31 8 1 -0.26 0.04 -0.15 -0.20 0.07 -0.43 0.30 -0.01 0.01 9 6 0.03 0.13 -0.09 0.15 0.15 -0.11 -0.01 -0.04 0.03 10 1 -0.04 0.12 -0.22 -0.02 0.08 -0.03 -0.05 0.07 -0.04 11 6 -0.03 0.06 0.02 0.12 -0.08 -0.10 -0.07 0.05 0.06 12 1 -0.11 0.06 0.11 -0.18 0.03 0.11 -0.04 0.09 -0.05 13 1 -0.12 0.06 0.11 -0.03 -0.23 -0.03 0.07 0.01 -0.10 14 1 0.05 -0.13 -0.03 0.25 -0.48 -0.22 -0.22 0.28 0.08 15 6 0.22 -0.06 0.20 -0.06 0.01 -0.05 -0.06 0.00 -0.05 16 1 0.18 -0.05 0.19 -0.01 0.02 -0.07 -0.06 0.01 -0.06 17 1 0.24 -0.06 0.23 0.01 0.01 -0.05 -0.07 -0.01 -0.07 18 1 0.24 -0.05 0.23 -0.11 0.03 -0.15 -0.08 0.00 -0.08 19 8 -0.14 -0.05 -0.04 0.01 -0.07 0.01 -0.11 -0.19 0.03 20 8 -0.05 0.15 -0.14 -0.09 -0.07 0.13 0.05 0.04 -0.02 21 1 -0.02 0.02 -0.01 -0.02 0.03 -0.05 0.01 0.00 0.00 22 8 0.03 -0.03 0.04 0.04 0.07 0.13 -0.01 -0.03 -0.01 23 8 -0.04 -0.06 -0.01 -0.07 -0.09 0.00 0.02 0.02 -0.01 22 23 24 A A A Frequencies -- 851.7056 870.3230 882.3898 Red. masses -- 5.0609 4.5123 2.8217 Frc consts -- 2.1630 2.0137 1.2944 IR Inten -- 19.3337 31.0584 12.6456 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.01 0.00 0.00 -0.03 -0.05 0.04 2 1 -0.01 0.04 0.05 0.00 -0.01 -0.01 0.07 -0.18 -0.24 3 1 0.00 0.01 0.03 -0.01 0.00 0.01 0.06 0.06 -0.06 4 1 0.01 -0.02 0.00 -0.01 0.01 0.00 0.02 0.24 0.17 5 6 0.05 0.01 -0.02 -0.04 -0.02 0.01 -0.09 -0.15 0.12 6 6 0.13 -0.07 0.21 -0.11 0.01 -0.16 0.14 -0.04 -0.05 7 1 0.14 -0.13 0.25 -0.11 0.20 -0.28 0.15 -0.03 -0.06 8 1 0.13 -0.10 0.11 -0.05 0.06 0.07 0.09 -0.01 0.01 9 6 0.09 0.07 -0.09 -0.09 -0.10 0.07 0.04 0.01 -0.01 10 1 0.05 0.09 -0.02 -0.13 0.04 0.16 -0.01 0.07 0.05 11 6 -0.06 0.15 0.03 0.02 -0.11 0.01 -0.02 0.05 0.04 12 1 -0.23 0.17 0.24 0.24 -0.14 -0.26 -0.11 0.12 0.03 13 1 -0.26 0.14 0.22 0.27 -0.08 -0.23 0.01 -0.03 -0.04 14 1 0.13 -0.22 -0.05 -0.21 0.35 0.10 -0.09 0.06 0.00 15 6 -0.04 0.02 -0.08 0.03 -0.02 0.06 -0.08 -0.07 0.02 16 1 -0.20 -0.02 -0.02 0.16 0.00 0.03 -0.08 0.16 -0.25 17 1 -0.28 0.03 -0.13 0.20 -0.03 0.08 0.45 0.02 0.29 18 1 0.08 -0.04 0.17 -0.06 0.01 -0.11 -0.25 0.20 -0.31 19 8 -0.02 -0.04 -0.01 -0.02 0.05 -0.05 0.10 0.19 -0.01 20 8 -0.01 -0.01 0.03 0.05 0.00 0.00 -0.05 -0.01 -0.04 21 1 -0.09 -0.01 0.09 0.00 0.14 0.01 -0.02 -0.02 0.01 22 8 0.08 0.06 -0.30 0.22 0.24 -0.06 -0.02 -0.03 -0.04 23 8 -0.15 -0.16 0.16 -0.12 -0.14 0.14 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 905.5650 958.4718 965.7613 Red. masses -- 1.8512 1.3911 1.8553 Frc consts -- 0.8944 0.7529 1.0195 IR Inten -- 2.3864 0.8402 4.9390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.04 0.05 -0.09 0.00 0.06 -0.01 0.08 2 1 0.07 -0.16 -0.21 -0.10 -0.24 -0.35 -0.09 -0.12 -0.20 3 1 0.08 -0.05 -0.17 -0.06 0.30 0.19 -0.08 0.37 0.30 4 1 0.03 0.14 0.09 -0.10 -0.03 -0.26 -0.09 0.02 -0.17 5 6 -0.04 0.04 0.04 0.02 0.03 0.07 0.10 -0.09 0.02 6 6 0.12 0.17 0.03 -0.01 -0.03 -0.03 0.02 0.02 0.06 7 1 -0.05 -0.32 0.37 -0.05 0.09 -0.10 0.04 -0.11 0.13 8 1 0.22 -0.02 -0.56 0.04 0.00 0.09 -0.13 0.02 -0.07 9 6 -0.03 -0.01 0.03 0.03 -0.01 0.00 -0.08 0.00 -0.03 10 1 -0.03 0.04 -0.01 0.01 0.02 0.01 -0.01 -0.07 -0.04 11 6 -0.01 -0.06 0.00 0.01 0.03 0.03 -0.05 -0.06 -0.07 12 1 0.19 -0.13 -0.15 -0.12 0.11 0.05 0.35 -0.32 -0.13 13 1 0.11 0.03 -0.06 0.02 -0.08 -0.05 -0.11 0.29 0.19 14 1 -0.09 0.21 0.09 -0.04 -0.02 -0.03 0.13 0.04 0.10 15 6 0.00 0.02 0.02 -0.06 0.09 0.00 -0.05 -0.01 -0.10 16 1 0.10 -0.03 0.07 0.36 -0.14 0.24 -0.29 0.04 -0.15 17 1 -0.01 -0.02 -0.04 -0.21 -0.07 -0.31 -0.14 0.04 -0.04 18 1 -0.05 -0.02 -0.05 -0.21 -0.16 -0.26 0.04 0.02 0.08 19 8 -0.05 -0.05 0.01 0.00 0.01 0.00 0.00 0.05 -0.01 20 8 0.03 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 21 1 -0.02 -0.04 0.03 0.00 0.00 0.00 0.02 0.02 -0.01 22 8 -0.02 0.00 -0.05 0.00 -0.01 0.00 0.02 0.05 0.06 23 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 28 29 30 A A A Frequencies -- 982.8060 1030.5696 1062.6739 Red. masses -- 1.7401 1.3834 1.5363 Frc consts -- 0.9903 0.8657 1.0222 IR Inten -- 3.4655 2.9189 14.1978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.03 -0.08 -0.06 0.06 -0.04 0.01 -0.02 2 1 0.06 -0.01 -0.01 0.15 -0.22 -0.29 0.05 0.03 0.05 3 1 0.06 -0.15 -0.17 0.14 0.04 -0.19 0.03 -0.13 -0.12 4 1 0.04 0.06 0.11 0.04 0.42 0.32 0.04 0.06 0.13 5 6 -0.06 0.05 0.01 0.00 -0.01 0.00 -0.05 -0.01 0.01 6 6 0.08 -0.07 -0.01 -0.02 -0.01 -0.04 0.05 -0.09 0.01 7 1 0.09 0.03 -0.08 -0.16 0.09 -0.08 0.24 0.02 -0.09 8 1 0.40 -0.12 0.11 0.05 -0.01 0.03 -0.25 0.04 0.19 9 6 -0.06 -0.06 -0.07 0.00 -0.04 -0.02 0.04 0.11 -0.04 10 1 -0.01 -0.28 -0.11 0.03 -0.06 -0.04 -0.02 0.52 0.16 11 6 -0.06 0.05 -0.08 0.01 0.03 0.03 -0.05 -0.07 -0.02 12 1 0.10 -0.16 0.10 -0.11 0.10 0.05 0.28 -0.21 -0.22 13 1 -0.31 0.31 0.33 0.01 -0.07 -0.03 0.09 0.17 -0.01 14 1 0.26 -0.23 -0.01 -0.04 -0.02 -0.03 -0.05 0.24 0.15 15 6 0.00 0.02 0.06 0.07 0.03 -0.07 0.03 0.06 0.01 16 1 0.23 -0.04 0.12 -0.21 -0.06 0.05 0.14 -0.10 0.19 17 1 0.08 -0.04 -0.02 -0.32 0.05 -0.10 -0.19 -0.01 -0.17 18 1 -0.10 -0.02 -0.13 0.29 -0.10 0.36 0.04 -0.12 0.05 19 8 0.00 -0.02 -0.01 -0.01 0.04 -0.02 0.04 0.01 0.02 20 8 0.01 0.00 0.01 0.02 -0.01 0.03 -0.01 -0.02 -0.01 21 1 0.04 0.06 -0.04 0.01 0.02 -0.01 -0.01 -0.02 -0.01 22 8 0.04 0.06 0.08 0.01 0.00 0.02 -0.02 -0.01 0.02 23 8 0.01 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 31 32 33 A A A Frequencies -- 1094.2898 1128.6490 1143.2391 Red. masses -- 7.3314 1.7080 1.3727 Frc consts -- 5.1725 1.2819 1.0571 IR Inten -- 12.6558 23.7964 10.1044 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 -0.03 0.06 0.02 -0.02 -0.02 2 1 -0.03 0.08 0.09 0.02 -0.12 -0.16 -0.01 -0.03 -0.04 3 1 -0.05 -0.02 0.07 0.03 0.18 0.05 -0.01 0.02 0.02 4 1 0.00 -0.08 -0.04 -0.03 0.17 0.03 -0.02 -0.07 -0.09 5 6 -0.04 -0.07 -0.01 -0.01 0.03 -0.08 0.03 0.07 0.04 6 6 0.01 -0.03 0.04 -0.05 0.01 -0.03 -0.02 -0.01 0.02 7 1 0.24 -0.08 0.05 0.22 -0.03 -0.04 -0.43 0.14 -0.01 8 1 -0.05 -0.01 0.09 0.22 -0.05 0.02 0.46 -0.13 0.05 9 6 -0.02 0.05 0.01 -0.07 0.03 0.14 0.05 -0.03 -0.10 10 1 0.34 0.47 -0.11 -0.09 0.50 0.42 -0.04 0.59 0.18 11 6 0.03 -0.01 -0.02 0.06 0.01 -0.10 -0.02 0.00 0.02 12 1 -0.03 0.01 0.03 0.02 -0.08 0.13 -0.01 0.03 -0.05 13 1 -0.02 -0.03 0.01 -0.15 -0.02 0.10 0.03 0.06 0.00 14 1 0.04 -0.04 -0.02 0.30 -0.34 -0.12 -0.07 0.11 0.05 15 6 -0.01 -0.03 0.07 0.02 -0.02 0.02 -0.01 -0.06 -0.02 16 1 0.16 -0.02 0.05 0.03 0.02 -0.02 -0.16 0.08 -0.16 17 1 0.21 -0.05 0.08 0.09 -0.01 0.06 0.09 0.03 0.14 18 1 -0.09 0.00 -0.10 0.02 0.03 0.02 0.01 0.10 0.01 19 8 -0.28 0.14 -0.37 0.00 0.00 0.03 -0.02 -0.03 0.00 20 8 0.26 -0.07 0.31 0.01 0.00 -0.04 0.00 -0.01 0.00 21 1 -0.02 -0.06 0.04 -0.03 -0.04 0.05 0.04 0.06 -0.06 22 8 -0.05 -0.06 0.00 -0.01 -0.03 -0.04 0.00 0.01 0.05 23 8 0.02 0.03 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.01 34 35 36 A A A Frequencies -- 1208.9358 1216.6445 1257.0585 Red. masses -- 2.4226 1.9358 2.7838 Frc consts -- 2.0861 1.6883 2.5918 IR Inten -- 34.8001 14.4612 10.2983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.07 0.04 -0.03 0.03 -0.10 0.02 0.02 2 1 0.08 -0.19 -0.24 -0.09 -0.10 -0.14 0.25 0.04 0.09 3 1 0.11 0.19 -0.07 -0.01 0.13 0.10 0.10 -0.03 -0.21 4 1 -0.05 0.30 0.10 -0.07 0.02 -0.13 0.08 0.21 0.34 5 6 0.09 0.13 -0.16 -0.08 0.07 -0.04 0.25 -0.08 -0.11 6 6 -0.08 -0.03 0.01 -0.02 -0.05 0.05 -0.01 -0.01 0.09 7 1 0.01 0.11 -0.09 0.36 -0.04 -0.01 0.01 -0.06 0.12 8 1 -0.18 0.02 0.04 0.49 -0.16 0.14 0.00 -0.03 0.03 9 6 0.19 0.04 0.04 -0.12 0.18 -0.08 -0.15 0.01 -0.12 10 1 0.13 -0.31 -0.18 0.03 -0.28 -0.28 -0.07 0.18 0.03 11 6 -0.09 -0.03 0.00 0.05 -0.06 0.05 0.07 -0.01 0.04 12 1 0.15 -0.14 -0.09 0.03 0.05 -0.16 -0.09 0.14 -0.04 13 1 0.00 0.25 0.07 0.24 -0.21 -0.23 0.10 -0.22 -0.13 14 1 0.01 0.20 0.18 -0.13 0.03 -0.04 -0.14 -0.05 -0.12 15 6 -0.04 -0.06 0.06 0.03 -0.03 0.00 -0.10 0.04 0.06 16 1 0.13 0.11 -0.14 -0.05 0.01 -0.04 0.26 0.06 0.00 17 1 0.30 -0.05 0.14 0.07 0.03 0.12 0.12 -0.13 -0.18 18 1 -0.13 0.15 -0.15 0.09 0.06 0.11 -0.29 -0.03 -0.31 19 8 -0.02 -0.02 0.00 0.01 -0.01 0.01 -0.01 0.00 0.02 20 8 -0.01 -0.01 0.03 -0.01 -0.01 0.01 -0.01 0.01 -0.02 21 1 -0.02 -0.04 0.01 0.01 0.03 -0.01 0.06 0.10 -0.06 22 8 -0.02 -0.01 -0.02 0.02 -0.01 0.00 0.02 0.01 0.04 23 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1269.9383 1287.9348 1357.0931 Red. masses -- 3.1236 1.9486 1.1596 Frc consts -- 2.9681 1.9044 1.2582 IR Inten -- 21.7964 75.2661 50.0958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.08 -0.01 0.05 0.00 -0.01 0.00 -0.01 2 1 0.17 0.02 0.02 0.02 0.10 0.13 0.04 -0.02 -0.03 3 1 0.04 -0.27 -0.23 -0.06 -0.04 0.06 0.01 -0.05 -0.04 4 1 0.09 -0.12 0.14 0.07 -0.03 0.11 0.00 -0.05 0.00 5 6 0.18 0.07 0.23 0.02 -0.19 -0.02 0.02 0.02 0.05 6 6 0.02 -0.07 -0.08 -0.13 0.06 -0.01 -0.03 0.01 -0.01 7 1 -0.35 0.17 -0.16 -0.04 0.02 -0.01 0.24 -0.07 0.00 8 1 0.12 -0.01 0.22 0.79 -0.21 -0.07 0.00 0.01 0.01 9 6 -0.05 0.19 0.15 0.11 0.05 0.04 0.01 0.00 0.02 10 1 0.06 -0.24 -0.09 0.13 -0.12 -0.07 0.03 -0.02 0.01 11 6 0.01 -0.04 -0.05 -0.04 -0.02 -0.01 0.00 0.00 -0.01 12 1 0.17 -0.15 -0.04 0.06 -0.07 -0.04 -0.02 0.00 0.02 13 1 0.05 -0.03 -0.06 0.03 0.14 0.02 -0.01 0.02 0.02 14 1 0.16 -0.13 0.00 0.06 0.06 0.10 0.02 0.02 0.02 15 6 -0.05 -0.03 -0.05 0.00 0.06 0.00 0.00 -0.01 -0.01 16 1 -0.23 0.09 -0.18 0.08 -0.07 0.14 -0.05 0.01 -0.03 17 1 -0.14 0.02 -0.02 -0.04 -0.04 -0.16 -0.05 0.01 0.00 18 1 -0.10 0.10 -0.15 -0.01 -0.18 0.00 0.00 0.04 -0.02 19 8 -0.04 -0.03 -0.03 0.01 0.03 0.01 -0.01 0.00 -0.01 20 8 0.01 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 21 1 -0.10 -0.14 0.13 -0.01 -0.02 0.01 0.42 0.65 -0.55 22 8 0.01 -0.04 -0.04 -0.01 -0.01 -0.01 -0.06 -0.01 -0.01 23 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.04 0.04 40 41 42 A A A Frequencies -- 1368.0876 1406.8236 1414.3488 Red. masses -- 1.4427 1.3081 1.3615 Frc consts -- 1.5909 1.5253 1.6046 IR Inten -- 12.0145 13.6122 20.8247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.07 2 1 0.11 -0.06 -0.13 -0.01 0.01 0.02 0.03 0.12 0.31 3 1 0.06 -0.14 -0.13 -0.01 0.02 0.01 -0.11 0.26 0.11 4 1 -0.01 -0.16 -0.01 0.01 0.03 0.01 0.10 0.22 0.17 5 6 0.06 0.04 0.10 0.00 0.00 0.00 0.04 0.02 0.06 6 6 -0.11 0.03 -0.01 0.01 -0.01 0.00 -0.02 0.00 -0.01 7 1 0.79 -0.13 -0.04 -0.07 0.03 -0.01 0.14 -0.02 -0.02 8 1 0.06 -0.04 -0.10 0.02 -0.01 0.01 -0.01 0.00 -0.01 9 6 0.04 -0.07 -0.05 -0.03 0.04 0.01 0.00 -0.01 0.00 10 1 -0.01 0.09 0.03 0.00 -0.04 -0.01 0.00 0.00 -0.01 11 6 0.00 0.00 0.01 0.09 -0.10 -0.08 0.00 0.00 0.00 12 1 -0.08 0.05 0.04 -0.50 0.19 0.26 0.00 0.00 0.01 13 1 -0.04 0.03 0.05 -0.20 0.26 0.41 -0.01 -0.01 0.00 14 1 -0.05 0.09 0.02 -0.20 0.54 0.10 0.00 0.01 0.00 15 6 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.10 0.01 -0.09 16 1 -0.09 0.04 -0.08 -0.01 0.00 0.00 0.32 -0.25 0.21 17 1 -0.12 0.02 0.00 0.00 0.00 0.00 0.39 0.16 0.29 18 1 -0.02 0.10 -0.05 0.00 -0.01 -0.01 0.18 -0.04 0.39 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.16 -0.25 0.20 -0.01 -0.01 0.00 0.00 0.00 0.00 22 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1429.1044 1465.9113 1485.5661 Red. masses -- 1.2446 1.0933 1.0551 Frc consts -- 1.4976 1.3842 1.3719 IR Inten -- 9.6126 2.9439 3.2158 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.08 0.01 0.00 0.01 -0.03 0.00 0.01 2 1 -0.12 0.17 0.46 -0.14 -0.01 -0.04 0.42 0.01 0.06 3 1 -0.13 0.35 0.17 0.03 -0.12 -0.04 0.10 0.32 -0.08 4 1 0.09 0.43 0.15 -0.03 0.08 -0.05 -0.03 -0.27 -0.04 5 6 -0.01 0.01 0.02 0.01 0.01 0.00 -0.01 -0.01 -0.03 6 6 -0.01 0.01 -0.01 -0.01 0.03 -0.07 0.00 0.01 -0.01 7 1 0.10 -0.08 0.03 -0.07 -0.56 0.33 -0.08 -0.14 0.10 8 1 0.03 0.01 0.06 0.06 0.19 0.61 0.03 0.04 0.16 9 6 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.00 -0.01 10 1 0.01 0.00 -0.01 -0.06 0.03 -0.08 -0.03 0.00 -0.06 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 12 1 0.01 0.00 -0.01 0.03 -0.06 0.08 0.05 -0.12 0.17 13 1 0.01 0.00 -0.01 -0.06 -0.08 0.01 -0.06 -0.16 -0.04 14 1 0.00 -0.01 0.00 -0.03 0.07 0.02 0.01 0.11 0.06 15 6 0.06 -0.02 0.05 -0.02 0.01 0.00 0.03 -0.01 -0.02 16 1 -0.21 0.15 -0.15 0.02 0.07 -0.08 -0.05 -0.25 0.27 17 1 -0.32 -0.06 -0.13 0.13 -0.08 -0.10 -0.23 0.23 0.34 18 1 -0.11 0.12 -0.27 0.04 -0.09 0.11 -0.10 0.18 -0.24 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 1 -0.01 -0.01 0.01 -0.02 -0.02 0.02 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1486.1402 1493.3461 1493.8743 Red. masses -- 1.0515 1.0473 1.0485 Frc consts -- 1.3683 1.3761 1.3787 IR Inten -- 2.1924 0.3524 5.0602 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.02 -0.03 -0.01 0.01 -0.01 2 1 -0.09 0.00 -0.01 0.15 -0.07 -0.19 0.12 -0.03 -0.07 3 1 -0.03 -0.07 0.03 -0.28 0.00 0.31 -0.10 0.04 0.11 4 1 0.02 0.06 0.02 0.23 -0.22 0.34 0.09 -0.13 0.13 5 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.01 6 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 7 1 0.02 0.13 -0.07 -0.04 -0.02 0.01 -0.02 -0.08 0.05 8 1 0.00 -0.05 -0.14 0.01 0.01 0.03 -0.03 0.03 0.08 9 6 0.00 0.01 -0.02 0.01 0.00 0.01 -0.02 -0.01 -0.01 10 1 -0.04 0.01 -0.05 0.00 -0.01 -0.02 -0.02 0.01 0.00 11 6 -0.01 0.04 -0.04 0.02 0.01 0.00 -0.04 -0.03 -0.01 12 1 0.09 -0.34 0.57 0.14 -0.05 -0.06 -0.31 0.14 0.10 13 1 -0.08 -0.43 -0.22 -0.19 -0.12 0.13 0.43 0.30 -0.28 14 1 0.16 0.32 0.25 -0.22 0.01 -0.15 0.48 -0.04 0.31 15 6 -0.01 0.00 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 16 1 0.03 0.09 -0.09 0.33 0.13 -0.17 0.16 0.06 -0.08 17 1 0.05 -0.08 -0.12 -0.20 -0.05 -0.10 -0.09 -0.03 -0.04 18 1 0.03 -0.04 0.07 0.09 0.36 0.15 0.04 0.17 0.07 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 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1500.6270 1518.3117 1589.9297 Red. masses -- 1.0568 1.0566 1.0645 Frc consts -- 1.4021 1.4351 1.5855 IR Inten -- 1.9503 10.4224 14.3674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.01 -0.01 0.03 0.00 0.00 0.00 2 1 0.48 0.01 0.10 0.05 0.09 0.24 0.02 0.00 -0.01 3 1 0.05 0.40 -0.02 0.32 0.14 -0.34 -0.01 0.01 0.01 4 1 0.01 -0.30 0.00 -0.24 0.06 -0.37 0.01 -0.02 0.01 5 6 -0.04 0.02 0.02 -0.01 -0.04 0.02 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 7 1 0.02 0.01 -0.01 -0.04 0.03 -0.02 -0.01 -0.06 0.03 8 1 -0.02 0.00 -0.01 0.04 -0.02 -0.03 -0.01 0.03 0.05 9 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 -0.05 10 1 -0.02 -0.01 -0.03 0.02 -0.01 0.02 0.65 -0.27 0.69 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.01 0.01 -0.03 0.01 0.00 -0.01 0.01 -0.03 0.03 13 1 -0.02 0.00 0.02 -0.02 0.00 0.02 0.00 -0.05 -0.02 14 1 -0.03 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 0.05 0.03 15 6 0.00 0.02 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 16 1 -0.18 0.20 -0.19 0.41 0.14 -0.19 -0.01 0.00 0.00 17 1 0.29 -0.22 -0.30 -0.19 -0.08 -0.15 0.02 0.00 0.00 18 1 0.05 -0.38 0.13 0.12 0.37 0.23 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3036.8801 3057.7218 3061.0344 Red. masses -- 1.0402 1.0364 1.0538 Frc consts -- 5.6525 5.7090 5.8175 IR Inten -- 13.9097 9.5645 13.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.01 2 1 0.00 0.00 0.00 0.01 0.10 -0.05 -0.02 -0.30 0.14 3 1 0.00 0.00 0.00 0.05 -0.01 0.04 -0.15 0.02 -0.12 4 1 0.00 0.00 0.00 -0.10 -0.01 0.06 0.27 0.03 -0.16 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 -0.01 0.01 -0.01 -0.03 0.05 7 1 0.00 -0.02 -0.03 -0.02 -0.08 -0.12 -0.07 -0.28 -0.42 8 1 0.01 0.03 -0.01 0.05 0.18 -0.05 0.17 0.65 -0.17 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 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.23 0.30 0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.28 0.16 -0.29 0.00 0.00 0.00 0.01 -0.01 0.01 14 1 -0.40 -0.34 0.60 0.00 0.00 -0.01 0.02 0.02 -0.03 15 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.01 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.43 0.37 0.00 -0.06 -0.05 17 1 0.00 0.00 0.00 -0.08 -0.47 0.27 0.01 0.06 -0.04 18 1 0.00 0.00 0.00 0.47 -0.02 -0.27 -0.07 0.00 0.04 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 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3065.4121 3112.7232 3120.2607 Red. masses -- 1.0424 1.0946 1.1044 Frc consts -- 5.7710 6.2485 6.3351 IR Inten -- 17.2480 8.6709 7.4296 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 2 1 0.03 0.50 -0.23 0.00 0.00 0.00 0.00 -0.05 0.02 3 1 0.26 -0.04 0.21 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.48 -0.05 0.28 0.00 0.00 0.00 -0.05 0.00 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.03 0.00 -0.01 0.00 -0.02 -0.08 -0.04 7 1 -0.03 -0.14 -0.21 0.01 0.04 0.06 0.10 0.42 0.66 8 1 0.09 0.33 -0.09 0.02 0.06 -0.02 0.14 0.53 -0.15 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 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.02 0.07 -0.05 0.01 -0.01 0.01 12 1 0.00 0.00 0.00 -0.31 -0.42 -0.22 0.00 -0.01 0.00 13 1 0.01 0.00 0.01 0.38 -0.20 0.37 -0.08 0.05 -0.08 14 1 0.01 0.01 -0.02 -0.29 -0.23 0.44 0.03 0.02 -0.04 15 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.00 -0.13 -0.11 0.00 0.00 0.00 0.00 -0.06 -0.05 17 1 0.02 0.12 -0.07 0.00 0.00 0.00 -0.01 -0.04 0.02 18 1 -0.13 0.01 0.07 0.00 0.00 0.00 0.04 0.00 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3134.5582 3139.6433 3142.3726 Red. masses -- 1.1027 1.1029 1.1026 Frc consts -- 6.3838 6.4052 6.4149 IR Inten -- 4.7591 18.7457 20.9483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.05 -0.01 -0.01 0.01 -0.01 -0.02 0.02 2 1 0.02 0.60 -0.27 0.01 0.13 -0.06 0.01 0.22 -0.10 3 1 -0.04 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 4 1 0.55 0.04 -0.32 0.11 0.01 -0.06 0.19 0.01 -0.11 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 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 0.02 0.04 0.01 0.05 0.07 0.00 0.00 0.01 8 1 0.01 0.04 -0.01 0.02 0.06 -0.02 0.01 0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 12 1 0.00 0.00 0.00 -0.03 -0.05 -0.02 0.04 0.05 0.02 13 1 -0.01 0.00 -0.01 -0.04 0.03 -0.04 0.04 -0.02 0.04 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 0.03 -0.01 0.02 -0.08 -0.03 -0.06 -0.03 0.06 16 1 0.00 -0.09 -0.08 0.02 0.58 0.51 -0.01 -0.10 -0.07 17 1 -0.04 -0.27 0.16 0.07 0.40 -0.25 0.07 0.50 -0.29 18 1 -0.17 0.01 0.09 -0.29 0.00 0.16 0.63 -0.03 -0.35 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 1 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 8 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 -- 3143.6537 3174.3002 3839.0689 Red. masses -- 1.1030 1.0998 1.0683 Frc consts -- 6.4225 6.5289 9.2771 IR Inten -- 12.5011 4.7016 64.3936 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 0.02 -0.04 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 -0.02 -0.21 0.09 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.70 -0.09 0.59 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.25 0.03 -0.16 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.05 0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.07 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.39 0.54 0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.44 -0.26 0.45 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.08 0.00 0.04 0.01 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.91 -0.30 0.27 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 924.620901969.804332147.84782 X 0.99829 -0.05844 -0.00202 Y 0.05831 0.99215 0.11062 Z -0.00446 -0.11055 0.99386 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09367 0.04397 0.04033 Rotational constants (GHZ): 1.95187 0.91620 0.84026 1 imaginary frequencies ignored. Zero-point vibrational energy 490635.8 (Joules/Mol) 117.26478 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.10 130.58 161.29 276.93 294.61 (Kelvin) 305.59 331.86 343.96 401.03 435.64 443.31 450.15 537.67 600.18 652.48 712.02 775.77 847.16 964.93 1138.13 1225.41 1252.20 1269.56 1302.90 1379.03 1389.51 1414.04 1482.76 1528.95 1574.44 1623.87 1644.86 1739.39 1750.48 1808.62 1827.16 1853.05 1952.55 1968.37 2024.10 2034.93 2056.16 2109.12 2137.40 2138.22 2148.59 2149.35 2159.06 2184.51 2287.55 4369.39 4399.37 4404.14 4410.44 4478.51 4489.35 4509.92 4517.24 4521.17 4523.01 4567.10 5523.56 Zero-point correction= 0.186873 (Hartree/Particle) Thermal correction to Energy= 0.198669 Thermal correction to Enthalpy= 0.199614 Thermal correction to Gibbs Free Energy= 0.149419 Sum of electronic and zero-point Energies= -536.956747 Sum of electronic and thermal Energies= -536.944951 Sum of electronic and thermal Enthalpies= -536.944007 Sum of electronic and thermal Free Energies= -536.994202 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.667 43.772 105.644 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.749 Vibrational 122.889 37.810 33.609 Vibration 1 0.597 1.973 4.440 Vibration 2 0.602 1.956 3.644 Vibration 3 0.607 1.939 3.232 Vibration 4 0.634 1.850 2.204 Vibration 5 0.640 1.833 2.090 Vibration 6 0.643 1.822 2.023 Vibration 7 0.652 1.794 1.874 Vibration 8 0.657 1.781 1.810 Vibration 9 0.679 1.713 1.541 Vibration 10 0.694 1.668 1.401 Vibration 11 0.698 1.658 1.372 Vibration 12 0.701 1.649 1.347 Vibration 13 0.745 1.526 1.065 Vibration 14 0.780 1.433 0.902 Vibration 15 0.812 1.353 0.785 Vibration 16 0.850 1.261 0.671 Vibration 17 0.894 1.163 0.567 Vibration 18 0.946 1.056 0.469 Q Log10(Q) Ln(Q) Total Bot 0.187163D-68 -68.727779 -158.251560 Total V=0 0.168965D+18 17.227798 39.668470 Vib (Bot) 0.184739D-82 -82.733441 -190.500788 Vib (Bot) 1 0.341081D+01 0.532858 1.226950 Vib (Bot) 2 0.226515D+01 0.355098 0.817642 Vib (Bot) 3 0.182622D+01 0.261552 0.602246 Vib (Bot) 4 0.103890D+01 0.016572 0.038159 Vib (Bot) 5 0.971997D+00 -0.012335 -0.028402 Vib (Bot) 6 0.934218D+00 -0.029552 -0.068046 Vib (Bot) 7 0.853676D+00 -0.068707 -0.158203 Vib (Bot) 8 0.820561D+00 -0.085889 -0.197767 Vib (Bot) 9 0.690243D+00 -0.160998 -0.370712 Vib (Bot) 10 0.627102D+00 -0.202662 -0.466646 Vib (Bot) 11 0.614370D+00 -0.211570 -0.487159 Vib (Bot) 12 0.603364D+00 -0.219421 -0.505235 Vib (Bot) 13 0.485951D+00 -0.313407 -0.721647 Vib (Bot) 14 0.421851D+00 -0.374841 -0.863104 Vib (Bot) 15 0.377070D+00 -0.423578 -0.975324 Vib (Bot) 16 0.333617D+00 -0.476752 -1.097763 Vib (Bot) 17 0.294063D+00 -0.531559 -1.223960 Vib (Bot) 18 0.256513D+00 -0.590891 -1.360577 Vib (V=0) 0.166777D+04 3.222136 7.419241 Vib (V=0) 1 0.394727D+01 0.596296 1.373023 Vib (V=0) 2 0.281968D+01 0.450200 1.036624 Vib (V=0) 3 0.239343D+01 0.379020 0.872726 Vib (V=0) 4 0.165296D+01 0.218261 0.502565 Vib (V=0) 5 0.159306D+01 0.202232 0.465656 Vib (V=0) 6 0.155961D+01 0.193015 0.444433 Vib (V=0) 7 0.148932D+01 0.172989 0.398323 Vib (V=0) 8 0.146090D+01 0.164619 0.379050 Vib (V=0) 9 0.135231D+01 0.131077 0.301816 Vib (V=0) 10 0.130203D+01 0.114622 0.263927 Vib (V=0) 11 0.129212D+01 0.111302 0.256282 Vib (V=0) 12 0.128361D+01 0.108434 0.249678 Vib (V=0) 13 0.119724D+01 0.078182 0.180022 Vib (V=0) 14 0.115418D+01 0.062275 0.143394 Vib (V=0) 15 0.112624D+01 0.051633 0.118888 Vib (V=0) 16 0.110108D+01 0.041820 0.096294 Vib (V=0) 17 0.108006D+01 0.033449 0.077019 Vib (V=0) 18 0.106196D+01 0.026108 0.060116 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.708014D+06 5.850042 13.470219 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000173 0.000001493 -0.000001821 2 1 0.000001448 0.000000189 -0.000000026 3 1 -0.000000593 -0.000000670 0.000000679 4 1 -0.000000368 0.000001089 -0.000000943 5 6 0.000001309 -0.000004240 0.000001910 6 6 -0.000001093 0.000002418 0.000000745 7 1 -0.000000706 -0.000000684 0.000000453 8 1 0.000001092 -0.000000886 -0.000000882 9 6 -0.000002803 -0.000003970 0.000006882 10 1 -0.000006389 -0.000002196 0.000003252 11 6 0.000001230 0.000001040 -0.000001120 12 1 -0.000000016 0.000000073 -0.000000253 13 1 -0.000000985 -0.000001029 0.000000261 14 1 0.000000668 -0.000000514 0.000000454 15 6 0.000000428 0.000000101 0.000000187 16 1 0.000000620 0.000000858 -0.000000802 17 1 -0.000000205 0.000000785 0.000000565 18 1 0.000000056 -0.000000579 -0.000000373 19 8 0.000006102 0.000000596 0.000008832 20 8 -0.000001073 0.000004975 -0.000012950 21 1 0.000000466 0.000000702 -0.000001482 22 8 -0.000017669 -0.000015461 0.000005071 23 8 0.000018308 0.000015913 -0.000008639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018308 RMS 0.000005016 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026987 RMS 0.000003318 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20590 0.00162 0.00270 0.00308 0.00368 Eigenvalues --- 0.00606 0.00846 0.01365 0.03034 0.03597 Eigenvalues --- 0.03883 0.04253 0.04380 0.04455 0.04524 Eigenvalues --- 0.04600 0.04821 0.05634 0.05733 0.07225 Eigenvalues --- 0.07702 0.07919 0.10711 0.11723 0.12207 Eigenvalues --- 0.12367 0.12691 0.12871 0.13823 0.14463 Eigenvalues --- 0.14884 0.15142 0.15817 0.15953 0.17918 Eigenvalues --- 0.19779 0.20228 0.22881 0.23698 0.25749 Eigenvalues --- 0.26041 0.27736 0.28925 0.29362 0.30516 Eigenvalues --- 0.31820 0.33320 0.33451 0.33791 0.34146 Eigenvalues --- 0.34185 0.34298 0.34338 0.34483 0.34525 Eigenvalues --- 0.34798 0.34870 0.35589 0.41072 0.52845 Eigenvalues --- 0.63748 0.78734 1.51102 Eigenvectors required to have negative eigenvalues: R13 R20 A15 R12 A11 1 -0.93472 0.18205 0.09937 -0.08088 0.06471 D33 D43 A18 R22 D41 1 0.06364 0.06224 -0.06059 0.05805 0.05533 Angle between quadratic step and forces= 80.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027315 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R2 2.05195 0.00000 0.00000 0.00000 0.00000 2.05195 R3 2.05900 0.00000 0.00000 0.00000 0.00000 2.05900 R4 2.87484 0.00000 0.00000 0.00000 0.00000 2.87485 R5 2.93199 0.00000 0.00000 0.00001 0.00001 2.93200 R6 2.86930 0.00000 0.00000 0.00000 0.00000 2.86930 R7 2.71384 0.00000 0.00000 0.00000 0.00000 2.71383 R8 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R9 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R10 2.85099 0.00000 0.00000 0.00000 0.00000 2.85100 R11 2.84060 0.00000 0.00000 0.00000 0.00000 2.84060 R12 2.62657 0.00000 0.00000 0.00001 0.00001 2.62658 R13 2.24124 0.00001 0.00000 -0.00002 -0.00002 2.24123 R14 2.05806 0.00000 0.00000 0.00000 0.00000 2.05807 R15 2.05820 0.00000 0.00000 0.00000 0.00000 2.05820 R16 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 R17 2.05891 0.00000 0.00000 0.00000 0.00000 2.05892 R18 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R19 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R20 2.60607 0.00001 0.00000 0.00005 0.00005 2.60612 R21 1.81856 0.00000 0.00000 0.00000 0.00000 1.81857 R22 2.74451 -0.00003 0.00000 -0.00010 -0.00010 2.74441 A1 1.89007 0.00000 0.00000 0.00000 0.00000 1.89007 A2 1.89720 0.00000 0.00000 0.00000 0.00000 1.89720 A3 1.90658 0.00000 0.00000 -0.00001 -0.00001 1.90656 A4 1.90091 0.00000 0.00000 0.00000 0.00000 1.90091 A5 1.95388 0.00000 0.00000 0.00002 0.00002 1.95390 A6 1.91427 0.00000 0.00000 -0.00001 -0.00001 1.91426 A7 1.96585 0.00000 0.00000 -0.00002 -0.00002 1.96583 A8 1.94547 0.00000 0.00000 0.00001 0.00001 1.94548 A9 1.95194 0.00000 0.00000 -0.00001 -0.00001 1.95193 A10 1.93019 0.00000 0.00000 0.00001 0.00001 1.93020 A11 1.84541 0.00000 0.00000 0.00001 0.00001 1.84542 A12 1.81702 0.00000 0.00000 0.00000 0.00000 1.81703 A13 1.88104 0.00000 0.00000 0.00002 0.00002 1.88106 A14 1.90081 0.00000 0.00000 -0.00002 -0.00002 1.90079 A15 1.98307 0.00000 0.00000 0.00000 0.00000 1.98307 A16 1.88924 0.00000 0.00000 0.00000 0.00000 1.88924 A17 1.90644 0.00000 0.00000 0.00001 0.00001 1.90645 A18 1.90114 0.00000 0.00000 0.00000 0.00000 1.90114 A19 2.05736 0.00000 0.00000 0.00000 0.00000 2.05736 A20 2.00513 0.00000 0.00000 0.00001 0.00001 2.00514 A21 2.00730 0.00000 0.00000 0.00001 0.00001 2.00731 A22 1.92219 0.00000 0.00000 -0.00002 -0.00002 1.92217 A23 1.93097 0.00000 0.00000 0.00000 0.00000 1.93097 A24 1.92886 0.00000 0.00000 0.00001 0.00001 1.92887 A25 1.89775 0.00000 0.00000 0.00000 0.00000 1.89775 A26 1.88496 0.00000 0.00000 0.00000 0.00000 1.88495 A27 1.89814 0.00000 0.00000 0.00001 0.00001 1.89814 A28 1.93223 0.00000 0.00000 -0.00002 -0.00002 1.93221 A29 1.91545 0.00000 0.00000 0.00000 0.00000 1.91546 A30 1.92737 0.00000 0.00000 0.00002 0.00002 1.92739 A31 1.89570 0.00000 0.00000 0.00000 0.00000 1.89570 A32 1.89773 0.00000 0.00000 0.00000 0.00000 1.89773 A33 1.89461 0.00000 0.00000 0.00000 0.00000 1.89461 A34 1.92002 0.00000 0.00000 -0.00002 -0.00002 1.92000 A35 1.75898 0.00000 0.00000 -0.00004 -0.00004 1.75894 A36 1.89306 -0.00001 0.00000 -0.00004 -0.00004 1.89302 A37 1.75554 0.00000 0.00000 0.00001 0.00001 1.75556 D1 -1.16495 0.00000 0.00000 -0.00052 -0.00052 -1.16547 D2 1.01655 0.00000 0.00000 -0.00052 -0.00052 1.01602 D3 3.04266 0.00000 0.00000 -0.00051 -0.00051 3.04215 D4 0.92837 0.00000 0.00000 -0.00051 -0.00051 0.92786 D5 3.10986 0.00000 0.00000 -0.00051 -0.00051 3.10935 D6 -1.14720 0.00000 0.00000 -0.00050 -0.00050 -1.14771 D7 3.04052 0.00000 0.00000 -0.00051 -0.00051 3.04001 D8 -1.06118 0.00000 0.00000 -0.00051 -0.00051 -1.06169 D9 0.96494 0.00000 0.00000 -0.00050 -0.00050 0.96444 D10 2.89653 0.00000 0.00000 -0.00011 -0.00011 2.89642 D11 0.85071 0.00000 0.00000 -0.00011 -0.00011 0.85060 D12 -1.27166 0.00000 0.00000 -0.00009 -0.00009 -1.27175 D13 0.70672 0.00000 0.00000 -0.00011 -0.00011 0.70661 D14 -1.33910 0.00000 0.00000 -0.00011 -0.00011 -1.33921 D15 2.82172 0.00000 0.00000 -0.00009 -0.00009 2.82163 D16 -1.24995 0.00000 0.00000 -0.00012 -0.00012 -1.25007 D17 2.98742 0.00000 0.00000 -0.00012 -0.00012 2.98730 D18 0.86505 0.00000 0.00000 -0.00010 -0.00010 0.86495 D19 3.02602 0.00000 0.00000 -0.00038 -0.00038 3.02564 D20 -1.16473 0.00000 0.00000 -0.00040 -0.00040 -1.16513 D21 0.92331 0.00000 0.00000 -0.00038 -0.00038 0.92292 D22 -1.05591 0.00000 0.00000 -0.00040 -0.00040 -1.05631 D23 1.03653 0.00000 0.00000 -0.00042 -0.00042 1.03611 D24 3.12456 0.00000 0.00000 -0.00040 -0.00040 3.12416 D25 0.91891 0.00000 0.00000 -0.00039 -0.00039 0.91852 D26 3.01135 0.00000 0.00000 -0.00040 -0.00040 3.01095 D27 -1.18380 0.00000 0.00000 -0.00039 -0.00039 -1.18419 D28 0.94483 0.00000 0.00000 -0.00010 -0.00010 0.94473 D29 -1.20074 0.00000 0.00000 -0.00007 -0.00007 -1.20082 D30 3.04760 0.00000 0.00000 -0.00008 -0.00008 3.04751 D31 -2.33008 0.00000 0.00000 0.00032 0.00032 -2.32976 D32 1.49935 0.00000 0.00000 0.00028 0.00028 1.49963 D33 -0.22936 0.00000 0.00000 0.00034 0.00034 -0.22902 D34 -2.68311 0.00000 0.00000 0.00030 0.00030 -2.68281 D35 1.83091 0.00000 0.00000 0.00035 0.00035 1.83126 D36 -0.62284 0.00000 0.00000 0.00031 0.00031 -0.62253 D37 0.96937 0.00000 0.00000 0.00016 0.00016 0.96953 D38 3.06789 0.00000 0.00000 0.00016 0.00016 3.06805 D39 -1.11192 0.00000 0.00000 0.00017 0.00017 -1.11174 D40 -2.86090 0.00000 0.00000 0.00021 0.00021 -2.86070 D41 -0.76238 0.00000 0.00000 0.00020 0.00020 -0.76218 D42 1.34100 0.00000 0.00000 0.00021 0.00021 1.34122 D43 1.24993 0.00000 0.00000 -0.00009 -0.00009 1.24984 D44 -1.22386 0.00000 0.00000 -0.00013 -0.00013 -1.22399 D45 0.90998 0.00000 0.00000 0.00004 0.00004 0.91001 D46 1.94524 0.00000 0.00000 0.00006 0.00006 1.94530 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001307 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-6.313163D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0858 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5213 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5515 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5184 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4361 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0896 -DE/DX = 0.0 ! ! R9 R(6,8) 1.092 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5087 -DE/DX = 0.0 ! ! R11 R(9,11) 1.5032 -DE/DX = 0.0 ! ! R12 R(9,22) 1.3899 -DE/DX = 0.0 ! ! R13 R(10,20) 1.186 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0891 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0892 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0936 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0895 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0895 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3791 -DE/DX = 0.0 ! ! R21 R(21,23) 0.9623 -DE/DX = 0.0 ! ! R22 R(22,23) 1.4523 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.293 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7018 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.2387 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.914 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.9493 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.6795 -DE/DX = 0.0 ! ! A7 A(1,5,6) 112.6348 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.467 -DE/DX = 0.0 ! ! A9 A(1,5,19) 111.8378 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.5919 -DE/DX = 0.0 ! ! A11 A(6,5,19) 105.7342 -DE/DX = 0.0 ! ! A12 A(15,5,19) 104.1078 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.7759 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.9087 -DE/DX = 0.0 ! ! A15 A(5,6,9) 113.6214 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.2453 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.2311 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.927 -DE/DX = 0.0 ! ! A19 A(6,9,11) 117.8778 -DE/DX = 0.0 ! ! A20 A(6,9,22) 114.8855 -DE/DX = 0.0 ! ! A21 A(11,9,22) 115.01 -DE/DX = 0.0 ! ! A22 A(9,11,12) 110.1332 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.6362 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.5157 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.7329 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.0001 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.7554 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.7088 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.7474 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.4304 -DE/DX = 0.0 ! ! A31 A(16,15,17) 108.6157 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.7317 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.5532 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.0092 -DE/DX = 0.0 ! ! A35 A(10,20,19) 100.7822 -DE/DX = 0.0 ! ! A36 A(9,22,23) 108.4642 -DE/DX = 0.0 ! ! A37 A(21,23,22) 100.5853 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -66.7465 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 58.2437 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 174.3318 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 53.1918 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 178.182 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -65.73 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 174.2088 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -60.801 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 55.287 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 165.9589 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) 48.7421 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -72.8608 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 40.4922 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -76.7245 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 161.6726 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -71.6167 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 171.1665 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 49.5636 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 173.3781 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -66.7339 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 52.9016 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -60.4992 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 59.3887 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 179.0243 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 52.6495 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 172.5375 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -67.827 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 54.1347 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -68.7976 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 174.6144 -DE/DX = 0.0 ! ! D31 D(5,6,9,11) -133.5039 -DE/DX = 0.0 ! ! D32 D(5,6,9,22) 85.9067 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) -13.1414 -DE/DX = 0.0 ! ! D34 D(7,6,9,22) -153.7308 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 104.9035 -DE/DX = 0.0 ! ! D36 D(8,6,9,22) -35.6859 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 55.5405 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) 175.7772 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -63.708 -DE/DX = 0.0 ! ! D40 D(22,9,11,12) -163.9177 -DE/DX = 0.0 ! ! D41 D(22,9,11,13) -43.6811 -DE/DX = 0.0 ! ! D42 D(22,9,11,14) 76.8337 -DE/DX = 0.0 ! ! D43 D(6,9,22,23) 71.6158 -DE/DX = 0.0 ! ! D44 D(11,9,22,23) -70.122 -DE/DX = 0.0 ! ! D45 D(5,19,20,10) 52.1377 -DE/DX = 0.0 ! ! D46 D(9,22,23,21) 111.454 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE052\Freq\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\26-Nov-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\C,1.4442251552,-1.2986705844,-0.9157306567\H,1.39207 76002,-2.290134778,-0.4659181497\H,0.6184259736,-1.1970909747,-1.61344 02345\H,2.3820997341,-1.2124703555,-1.4635745255\C,1.3937018552,-0.246 8217187,0.1821851158\C,0.0262422211,-0.2132137476,0.9144441822\H,0.151 4972591,0.3697366117,1.8264332899\H,-0.2500842183,-1.2317593055,1.1949 763073\C,-1.0862206973,0.3862696692,0.0903300688\H,-0.3316177977,1.040 7237442,-0.8137207446\C,-1.9797157056,1.4007261037,0.7476737907\H,-1.3 844672649,2.217420463,1.1536118422\H,-2.690161682,1.8087877499,0.03003 20053\H,-2.5351801217,0.9451399143,1.5721453945\C,2.5274451182,-0.4261 580791,1.1761176139\H,2.5496690311,0.3982717141,1.8880855402\H,2.39125 91417,-1.3568726296,1.7258730085\H,3.4845558392,-0.4666459114,0.657867 7215\O,1.5898887361,1.0775447553,-0.337381285\O,0.6871395212,1.3257221 113,-1.3499502506\H,-3.426763711,-1.118429494,-0.201322248\O,-1.733611 1604,-0.5063604499,-0.7558242656\O,-2.542706827,-1.4017448082,0.052212 4791\\Version=EM64L-G09RevD.01\State=2-A\HF=-537.1436204\S2=0.759645\S 2-1=0.\S2A=0.75006\RMSD=7.364e-09\RMSF=5.016e-06\ZeroPoint=0.1868733\T hermal=0.1986694\Dipole=-0.6279136,-0.3404604,0.9364959\DipoleDeriv=-0 .0185404,0.0273641,-0.040622,0.0379649,-0.0181215,-0.0549147,-0.074749 2,-0.1100418,-0.0675378,0.0757462,-0.0148996,0.0189596,0.0338623,-0.07 87474,0.0453283,0.0174313,0.0942449,0.0258765,0.0092131,-0.0119097,-0. 0737632,0.003404,0.0674911,0.0117954,-0.0537958,-0.0188973,0.0035704,- 0.0810994,0.0146318,0.0958722,-0.0367693,0.052651,0.0063024,0.0783251, -0.0296447,0.0238897,0.5584055,-0.0552327,0.0325108,-0.3139942,0.49420 06,0.0014586,-0.0535637,0.0061574,0.3407463,-0.4866352,0.0607959,0.020 2599,0.2572548,-0.0866451,0.0978757,0.0110893,-0.0109634,-0.030828,0.0 430919,-0.0118216,-0.0120912,-0.0214229,0.0007085,-0.0924983,0.0124295 ,-0.0652663,-0.0789576,0.1607894,-0.0123999,-0.0071783,-0.0155683,-0.0 390307,0.0460552,-0.0048588,0.0418253,0.0346907,1.0385806,-0.0150247,- 0.0920628,0.4534988,0.541204,-0.0180867,-0.419363,0.1485271,0.5254773, -0.7214139,-0.1184722,0.2860791,-0.471591,0.0864048,0.1270774,0.512176 9,0.0226661,-0.0960533,-0.1464085,0.1042842,0.0729404,-0.1255662,-0.04 32911,-0.0205497,0.166089,-0.1182341,-0.0413064,0.0168705,-0.0847491,- 0.0456763,-0.0335952,-0.0079676,-0.0508116,-0.0377021,-0.0407627,0.057 3943,-0.0232534,0.0643235,-0.0518739,0.0711756,0.0452307,0.0143702,-0. 0944969,0.0531618,-0.0088355,-0.0352352,0.0124347,0.0810565,0.0308565, 0.0212047,0.0507272,0.1054367,0.0294415,-0.0346516,0.0218452,0.0350961 ,-0.0858982,0.0544132,0.0415457,0.0051223,-0.0509162,0.0106331,0.00881 09,0.0577699,0.0261336,0.0050746,-0.0218034,-0.0301037,-0.113911,-0.01 41569,-0.079186,-0.0244993,0.0394383,-0.0492032,0.0218067,0.0043008,-0 .0594247,0.0823418,-0.0288761,0.0597039,0.0316091,-0.0917278,0.0272378 ,0.0286017,-0.0022147,0.0768376,-0.0009858,0.1036047,-0.0015645,0.0115 328,-0.9188281,-0.1144289,0.2308918,0.2268565,-0.3585789,-0.0406199,-0 .5846602,-0.0648204,-0.0836616,1.0020153,0.1567875,-0.373762,0.0165471 ,-0.3151783,0.0472543,0.375977,0.1656657,-0.3004702,0.2692803,0.068330 5,-0.0148488,0.0393274,0.238411,0.0625955,0.0237312,0.0880249,0.264928 ,-0.2091167,0.2005049,-0.100923,0.208713,-0.1957518,-0.0852659,-0.1419 893,-0.1959501,-0.3181099,-0.5607875,-0.3097831,0.0046463,-0.39565,-0. 4330488,-0.1206605,0.1528374,0.0152796,-0.243615\Polar=128.761925,2.85 02711,92.0964639,-6.0897475,-2.111338,89.9383478\PG=C01 [X(C6H13O4)]\N Imag=1\\0.59672763,0.00762910,0.52767780,0.01142318,-0.05621984,0.5387 1974,-0.04687233,-0.01130630,0.00609640,0.04600913,-0.01092111,-0.2677 8060,0.10007776,0.01268355,0.29164373,0.00627772,0.10344285,-0.0943453 5,-0.00599875,-0.10967152,0.10131969,-0.21159689,0.02099523,-0.1366687 3,0.00228109,-0.00019927,0.00309133,0.22593168,0.02303076,-0.04919157, 0.01788112,0.02338309,-0.00193433,0.01834532,-0.02565815,0.05303551,-0 .13376919,0.01561037,-0.16179876,-0.00903096,0.00043252,-0.00809691,0. 14782217,-0.01660386,0.17505449,-0.24882156,-0.01991307,0.11532021,0.0 0015924,0.00010929,-0.00113222,-0.01858896,-0.00279723,0.01353080,0.26 689676,-0.02126147,-0.04884160,0.01279249,-0.02610892,-0.00073856,0.01 375419,0.00327445,-0.00062406,-0.00215842,0.02218681,0.04996002,0.1133 3623,0.01074732,-0.11378987,0.01030934,-0.00006398,-0.00673668,-0.0175 8835,-0.00242358,0.01232951,-0.12675339,-0.00923768,0.12296594,-0.0806 4769,0.00536555,-0.00110130,-0.00221660,-0.00158029,-0.00106097,0.0020 7201,-0.02010242,-0.01860920,-0.00263914,0.02127668,0.02165553,0.49412 842,0.00679653,-0.11724822,-0.05806340,0.00054314,-0.01908164,-0.02058 754,-0.00201643,0.00394022,0.00482869,0.00005391,-0.00028356,0.0033745 1,-0.01343635,0.45059753,0.00219075,-0.05263858,-0.14662871,-0.0005454 7,0.01320050,0.01024153,0.00292593,-0.01487016,-0.01560479,0.00056700, -0.01288866,-0.01350434,0.05079469,0.03989046,0.50604797,-0.00528529,0 .00295183,0.00398645,-0.00013330,-0.00013020,0.00015006,0.00043201,-0. 00028084,-0.00010676,0.00135477,-0.00036652,-0.00045359,-0.11262389,0. 01422213,0.01372954,0.40937557,0.01949757,0.00112204,-0.01109205,0.000 36231,0.00026422,0.00013708,-0.00045547,0.00049794,0.00025896,0.000308 65,-0.00311515,-0.00345849,0.00604490,-0.06535323,-0.00523324,0.036356 70,0.59184002,0.02465047,-0.00368559,-0.01467518,-0.00026517,0.0004536 3,0.00056200,0.00011969,0.00076201,0.00060532,0.00010347,-0.00327085,- 0.00291455,0.03182802,-0.00862782,-0.09531858,0.03381839,0.03562990,0. 53922449,-0.00520389,-0.00100373,0.00231019,0.00001645,-0.00001373,-0. 00020126,-0.00002577,-0.00017887,-0.00016789,-0.00012451,0.00126228,0. 00130904,-0.00089712,0.01688273,0.02552608,-0.04804189,-0.01815616,-0. 02745838,0.06225733,0.00116574,0.00085221,-0.00027322,-0.00017060,0.00 039256,0.00016979,-0.00009299,-0.00004275,0.00013491,0.00011891,-0.000 00627,-0.00044719,-0.00092875,-0.00283746,-0.00019641,-0.01819234,-0.1 2774487,-0.12023094,0.01562884,0.13400472,0.00260506,0.00101323,-0.000 27463,-0.00001378,-0.00015826,0.00009614,-0.00006752,0.00017400,0.0002 1758,0.00015806,-0.00069389,-0.00048061,0.00042242,-0.00962794,-0.0150 1676,-0.02839159,-0.11764948,-0.23337178,0.02994420,0.13124405,0.25125 552,0.00163381,-0.00030225,-0.00034148,-0.00025599,0.00053090,0.000352 88,0.00011364,0.00013002,0.00001529,0.00013200,-0.00006451,-0.00047944 ,-0.00667062,-0.02509994,0.00632174,-0.05496384,-0.06189706,0.01490330 ,-0.00170789,-0.00252818,0.00091573,0.06727771,0.00069012,0.00024464,- 0.00067989,0.00023228,0.00032956,-0.00006859,-0.00009353,-0.00003104,0 .00006587,-0.00004238,0.00019303,-0.00009298,0.00152300,-0.00040477,-0 .00066383,-0.06545142,-0.27701103,0.06088160,-0.00332345,-0.01328154,0 .00487347,0.06710718,0.30077909,-0.00052282,0.00031562,0.00026901,0.00 046932,-0.00052164,-0.00019356,-0.00002509,0.00015254,-0.00016783,-0.0 0028117,-0.00000086,0.00031518,0.00475268,0.01479533,-0.00479658,0.016 17309,0.06006437,-0.06256540,-0.00679676,-0.02507589,0.00863641,-0.017 75703,-0.06775177,0.06547802,0.00149774,-0.00094855,0.00018344,0.00017 638,-0.00057960,-0.00004096,0.00069935,0.00082054,0.00005153,-0.000073 62,-0.00018904,-0.00041229,-0.03257579,0.01435522,-0.00732313,-0.11836 377,0.04784359,-0.05914079,-0.00339535,0.00248101,-0.00191262,0.000639 33,-0.00026449,0.00040789,0.43859634,-0.00058753,-0.00160408,0.0023357 9,0.00028221,-0.00076696,-0.00014793,0.00120717,0.00013927,-0.00157017 ,-0.00100428,0.00062336,-0.00013167,0.01286045,0.00770493,-0.00675104, 0.03962139,-0.09908708,0.02005101,-0.01463945,0.00710497,-0.01186695,0 .02312143,-0.01406947,0.01664052,-0.08424754,0.39479553,0.00188346,0.0 0171877,-0.00035769,0.00006519,0.00105307,0.00005705,0.00009392,-0.000 81930,-0.00065005,0.00013904,-0.00073597,-0.00106706,-0.00369750,-0.02 250197,0.02411082,-0.03155658,0.02208286,-0.10497359,-0.01746252,0.010 57748,-0.01309028,-0.00557476,0.00567833,-0.00654400,0.06372479,0.0912 2778,0.37867488,-0.00038212,0.00179437,-0.00144834,0.00017732,0.000872 86,0.00038842,-0.00046810,0.00044729,0.00079257,0.00053964,-0.00063403 ,-0.00019536,-0.00423848,-0.01238975,0.00237748,-0.00575426,-0.0017128 9,0.00541624,0.00029539,-0.00157046,0.00164671,0.00365131,0.00103906,0 .00204123,0.05651484,0.07308447,-0.07966230,-0.03571335,0.00034612,0.0 0040154,-0.00065559,-0.00022511,0.00062000,0.00010452,-0.00019301,-0.0 0074102,-0.00011943,0.00003306,-0.00012059,-0.00013078,0.00382310,-0.0 0544026,0.00210994,-0.00467891,-0.00721884,0.01327888,0.00053900,-0.00 088490,0.00050722,0.00269182,-0.00004485,0.00110700,0.02622052,0.00468 861,-0.02738545,-0.05585979,0.02836760,0.00055991,-0.00073665,0.001275 12,-0.00013377,-0.00062634,-0.00035676,0.00035829,-0.00051284,-0.00050 145,-0.00035635,0.00033914,0.00000258,-0.00258027,0.00840888,-0.000151 99,0.00844588,0.01148139,-0.01644991,-0.00048593,0.00089580,-0.0009743 2,-0.00424530,0.00021977,-0.00186367,-0.04452570,-0.04060060,0.0121407 1,0.09225003,0.02465487,0.01940018,-0.00012350,-0.00004002,-0.00028900 ,-0.00004824,0.00005695,0.00001077,-0.00010560,-0.00006453,0.00012792, 0.00006296,0.00000198,0.00018170,-0.00009297,0.00158290,-0.00195433,-0 .01405946,0.01323292,0.00974900,0.00013534,0.00084702,0.00071836,-0.00 058722,0.00036889,-0.00048381,-0.13171644,0.06865155,0.02981232,-0.015 12225,0.00206045,0.01064835,0.54260568,0.00036924,0.00045920,-0.000602 69,-0.00007603,0.00026668,0.00006139,-0.00024958,-0.00016418,0.0001189 7,0.00017296,-0.00015541,-0.00007903,-0.00144399,-0.00468883,0.0040315 7,0.01595184,-0.00450963,-0.00499099,-0.00047671,0.00000947,-0.0012665 0,-0.00030097,-0.00005212,-0.00095336,0.05549146,-0.11800111,-0.033416 84,-0.00978703,-0.00046412,0.00683578,0.03115114,0.52614239,-0.0004084 1,-0.00057973,0.00032207,-0.00000307,-0.00028308,-0.00010313,0.0000419 5,0.00010168,0.00002373,-0.00011729,0.00020383,0.00026681,-0.00054551, 0.00584660,-0.00439744,-0.01308681,0.01058222,0.00996602,-0.00019190,0 .00050580,0.00141310,-0.00166138,0.00136822,-0.00053758,0.02405517,-0. 04795773,-0.08957881,0.02215816,-0.00029127,-0.01505449,0.04877422,-0. 01534113,0.54601309,-0.00000050,-0.00003513,0.00003915,0.00000206,-0.0 0001772,-0.00000581,0.00002612,0.00000878,-0.00000556,-0.00000259,0.00 000183,-0.00001183,0.00013087,0.00018632,-0.00022115,-0.00032862,0.000 09829,-0.00034370,-0.00023393,0.00048568,-0.00007087,0.00014676,-0.000 17032,0.00020895,0.01207542,0.01334406,0.00638605,0.00072368,0.0002962 7,0.00008512,-0.13054438,-0.11206643,-0.05780800,0.13837346,-0.0000965 3,-0.00003185,0.00003022,-0.00000831,-0.00001520,-0.00001460,-0.000036 09,-0.00000301,0.00004681,0.00001322,0.00002928,0.00005295,-0.00004322 ,0.00014832,0.00024977,0.00044778,0.00023698,-0.00070411,0.00060961,-0 .00024957,0.00080595,-0.00037496,0.00037722,0.00011804,-0.01440061,-0. 01348216,-0.00597244,-0.00053341,-0.00005027,0.00001112,-0.10977720,-0 .19912403,-0.07495891,0.12044604,0.21444598,0.00004007,0.00008499,-0.0 0007102,-0.00001203,0.00002840,0.00000137,-0.00005191,-0.00002246,0.00 003946,0.00003214,-0.00001947,0.00001176,-0.00003263,-0.00049103,0.000 12912,0.00022018,0.00101601,-0.00009231,-0.00020008,0.00032914,0.00023 343,-0.00017549,0.00005344,0.00005855,-0.00905140,-0.00927442,-0.00758 212,-0.00110093,-0.00087078,0.00032504,-0.05612899,-0.07467871,-0.0809 9405,0.05975529,0.08424387,0.08778107,-0.00012856,-0.00008899,0.000037 61,0.00000416,-0.00004632,-0.00001326,0.00001059,0.00001238,-0.0000027 6,-0.00003188,0.00003612,0.00007453,0.00016046,0.00091490,-0.00088868, -0.00070977,0.00271309,0.00205249,0.00030247,-0.00014344,0.00050876,-0 .00074435,0.00052884,-0.00005344,-0.01652106,0.00577304,-0.01375748,0. 00110647,0.00069379,-0.00126938,-0.15935127,0.06446315,-0.11559251,-0. 01047776,0.00730347,-0.00992836,0.17331844,0.00010412,0.00006602,0.000 02855,0.00001052,0.00000370,0.00000990,0.00001788,0.00000431,-0.000029 04,-0.00000043,-0.00003228,-0.00006880,-0.00020651,-0.00084833,0.00127 202,0.00291759,-0.00154531,-0.00324410,-0.00016305,0.00015396,-0.00004 348,0.00002042,-0.00001453,0.00022378,0.01491180,-0.00878812,0.0154065 9,-0.00042361,0.00009165,0.00008077,0.06386097,-0.08526377,0.06558341, -0.01559958,0.01114639,-0.01641733,-0.07361510,0.08860881,-0.00007149, 0.00001293,0.00003633,0.00000594,0.00001935,0.,0.00000461,-0.00000914, -0.00000168,-0.00000241,0.00001143,0.00000188,0.00021851,-0.00040255,0 .00057929,0.00120902,-0.00236491,-0.00111575,0.00025542,0.00010092,0.0 0016270,0.00037274,-0.00017836,0.00017900,0.01161151,-0.00593866,0.010 16590,-0.00048291,-0.00022155,0.00083026,-0.11822284,0.06668912,-0.168 04452,-0.00545616,0.00477108,-0.00744357,0.12628360,-0.07171019,0.1786 2821,0.00018090,0.00015268,-0.00018334,-0.00002017,0.00009571,0.000024 95,-0.00002532,-0.00006723,-0.00001098,0.00002929,-0.00006843,-0.00005 286,-0.00010720,-0.00136792,0.00052552,0.00172317,0.00073258,-0.000000 74,-0.00043161,-0.00021885,-0.00041170,-0.00017095,0.00014922,-0.00014 944,-0.01266583,-0.00489410,0.01632116,-0.00191345,0.00092334,0.001727 95,-0.11135642,-0.05713523,0.09776131,-0.00892950,-0.00665166,0.013547 45,0.01212757,0.00921658,-0.01619579,0.12027374,-0.00002051,-0.0001085 4,0.00016389,0.00002124,-0.00008965,-0.00002256,0.00005025,0.00004506, -0.00002936,-0.00004383,0.00003342,0.00001700,-0.00026956,0.00102025,- 0.00063016,-0.00115434,-0.00000049,-0.00001044,-0.00015194,0.00011180, 0.00029325,-0.00008976,-0.00009793,0.00020814,0.01228720,0.00787292,-0 .01764398,0.00397969,0.00040433,-0.00286126,-0.05357599,-0.09066949,0. 08194768,-0.01112571,-0.00998921,0.01908030,-0.00630035,-0.00538724,0. 00732720,0.05960233,0.09809287,-0.00009500,-0.00005208,0.00011061,0.00 001531,-0.00005553,-0.00000215,0.00001672,0.00004406,-0.00001278,-0.00 001973,0.00003222,0.00000402,0.00031425,0.00065995,-0.00040958,-0.0011 6364,-0.00031429,0.00064502,0.00024354,-0.00016413,0.00004007,0.000292 09,-0.00023867,0.00018972,0.00953958,0.00228577,-0.01275159,0.00080197 ,-0.00109418,-0.00014168,0.09633209,0.08662378,-0.19228952,-0.00685645 ,-0.00511943,0.00999385,0.01142380,0.00851176,-0.01488794,-0.11013660, -0.09104128,0.20814954,-0.00067657,-0.00292462,-0.00330153,0.00002075, 0.00003749,-0.00011209,0.00048933,0.00072331,0.00109257,0.00067106,0.0 0071547,0.00134455,-0.14752277,0.01024923,-0.05964506,-0.03057720,0.00 665013,-0.01747180,0.00084167,-0.00009965,-0.00198423,0.00045784,-0.00 011203,-0.00050616,-0.00382365,-0.00188022,0.00506506,0.00157811,0.000 52473,-0.00063467,-0.00033797,0.00064846,-0.00121488,0.00000864,0.0000 0672,0.00005699,-0.00024938,0.00025846,0.00013004,0.00011765,-0.000167 06,-0.00006138,0.53031507,-0.01913706,0.00369795,-0.01863641,-0.000200 83,0.00058574,-0.00009661,0.00044309,-0.00350524,-0.00429218,-0.000093 82,0.00030138,0.00067407,0.00227010,-0.07704463,-0.00003608,0.00229977 ,0.00142248,-0.00111140,0.00109386,0.00042886,0.00030626,-0.00040217,- 0.00019325,-0.00044030,-0.00085199,-0.00148841,0.00203676,0.00062544,0 .00037062,-0.00059204,0.00007361,0.00051795,-0.00053396,-0.00001025,-0 .00003747,0.00007763,-0.00008918,0.00001458,0.00003197,0.00014275,-0.0 0012790,-0.00007997,0.00710952,0.58853586,-0.02054769,-0.00194755,-0.0 2140473,-0.00012816,0.00122195,0.00057865,0.00032794,-0.00239359,-0.00 253411,-0.00075045,0.00085489,0.00052466,-0.05570195,0.00470771,-0.124 05903,0.01097214,-0.00474034,0.01010241,0.00161671,0.00003318,0.000959 55,-0.00023315,0.00008165,-0.00005839,0.00252223,0.00105311,-0.0037113 1,-0.00032694,-0.00020301,0.00001857,0.00049680,-0.00061002,0.00096898 ,0.00002290,-0.00004681,-0.00002900,0.00021643,-0.00029159,-0.00011700 ,-0.00010176,0.00011773,0.00002957,-0.05263560,0.00900118,0.54432349,- 0.00359031,0.00141192,-0.00262726,-0.00011617,0.00019886,0.00018643,0. 00049750,-0.00083535,-0.00128902,0.00014952,0.00003787,-0.00033110,-0. 00100546,-0.02089401,-0.01549583,0.00122948,-0.00133791,-0.00122859,-0 .00091609,0.00031712,0.00048961,-0.00001372,0.00007729,-0.00004892,-0. 00000413,0.00021989,0.00000995,0.00000404,-0.00008481,-0.00004061,-0.0 0001150,-0.00001129,0.00000434,-0.00000990,0.00004634,-0.00000414,0.00 001843,0.00000444,0.00001743,-0.00001417,0.00000167,-0.00000250,-0.049 21227,-0.00074823,-0.00097320,0.05117706,-0.00024200,0.00018546,0.0003 8133,0.00016759,0.00040577,0.00014406,0.00023545,0.00021375,0.00002122 ,0.00009258,-0.00004861,0.00003898,0.00064202,0.00233060,0.00332589,-0 .00019992,-0.00000302,0.00021582,-0.00050527,0.00026268,0.00018649,0.0 0014629,0.00007225,-0.00001176,0.00011069,0.00041371,-0.00016412,-0.00 031959,-0.00019093,0.00019305,-0.00005059,-0.00005918,0.00007361,0.000 00525,0.00002646,-0.00001807,0.00000940,0.00000903,0.00000766,-0.00004 524,0.00001817,0.00001336,-0.00303735,-0.20292058,-0.13406507,0.002379 82,0.21709299,-0.00427044,0.00195028,-0.00246742,0.00009027,-0.0000582 4,0.00026809,-0.00000779,-0.00121295,-0.00086633,-0.00001822,0.0002002 0,0.00041311,0.00086530,-0.01741617,-0.01607751,0.00134994,0.00030030, 0.00019523,-0.00030681,0.00011169,0.00074583,0.00016373,0.00009348,0.0 0008987,-0.00020110,-0.00010255,0.00025852,0.00035160,0.00005038,-0.00 021158,-0.00002379,0.00006242,-0.00010054,-0.00002047,0.00002741,0.000 02026,-0.00000485,0.00001574,0.00001069,0.00002426,-0.00001485,-0.0000 1101,-0.00235261,-0.13203737,-0.15984346,0.00484411,0.14631087,0.17296 481,0.00045104,0.00022171,0.00067353,0.00012544,-0.00025054,-0.0002309 9,-0.00010029,0.00007138,0.00026148,0.00000230,-0.00012939,-0.00000715 ,0.00415990,0.02205083,-0.01029714,0.00055593,0.00005083,0.00022846,0. 00006499,0.00004468,0.00022324,-0.00049678,-0.00011243,-0.00007105,0.0 0050746,0.00040060,-0.00066571,-0.00024650,-0.00026772,0.00033576,0.00 001258,-0.00014788,0.00021679,0.00000215,0.00001212,-0.00001837,0.0000 4958,-0.00002447,-0.00001398,-0.00005305,0.00004819,0.00002243,-0.0514 4119,-0.03167910,0.01794975,-0.00129752,0.00018573,0.00014781,0.054040 68,-0.00011801,-0.00008515,-0.00039773,-0.00020320,0.00038240,-0.00025 333,0.00016266,0.00019027,-0.00001908,0.00002168,0.00003545,-0.0001254 9,-0.00185735,-0.00432114,-0.00001496,-0.00021981,0.00037118,-0.000250 66,0.00008080,-0.00026174,0.00001074,0.00029535,0.00023556,-0.00001980 ,-0.00024593,-0.00033330,0.00047708,0.00051256,0.00025454,-0.00032381, 0.00002004,0.00009820,-0.00015935,-0.00001382,-0.00000563,0.00002168,- 0.00002676,0.00000943,0.00000799,0.00005411,-0.00003679,-0.00002207,-0 .02939779,-0.24428358,0.11709092,-0.00294119,-0.01870037,0.01312355,0. 03287820,0.26354279,0.00073847,0.00051809,0.00033747,-0.00043170,-0.00 071590,-0.00044738,-0.00008838,-0.00026790,0.00033087,-0.00013134,0.00 003762,0.00000256,0.00621580,0.01846573,-0.01007489,0.00073356,-0.0000 7964,0.00070243,-0.00012948,-0.00019790,0.00003699,-0.00031454,-0.0001 4229,0.00033439,0.00040154,0.00031167,-0.00081411,-0.00049127,-0.00021 218,0.00027550,-0.00002334,-0.00017846,0.00022693,0.00000147,0.0000044 8,-0.00001900,0.00004116,-0.00001417,-0.00002487,-0.00004563,0.0000549 8,0.00003231,0.01645763,0.11536811,-0.11438380,-0.00283564,-0.01852444 ,0.01244626,-0.01668749,-0.12786287,0.12239628,0.00090812,0.00021609,0 .00150550,-0.00005521,-0.00004431,-0.00011112,0.00047105,0.00020060,-0 .00010760,0.00035104,-0.00036787,-0.00095874,-0.02299597,0.00060272,0. 01322764,-0.00295663,0.00157821,-0.00447943,0.00033189,-0.00001784,-0. 00028362,0.00012578,-0.00013029,-0.00003068,-0.00060882,-0.00074583,0. 00216123,0.00069343,0.00020919,-0.00023678,-0.00020049,0.00026503,-0.0 0051756,0.00000486,-0.00000929,0.00001234,-0.00011920,0.00012438,0.000 04902,0.00005547,-0.00006718,-0.00001516,-0.25315059,0.00848501,0.1131 5957,0.00191061,-0.00002432,-0.00134255,-0.00206595,0.00025266,0.00061 377,0.27644145,-0.00060090,-0.00007615,-0.00000557,-0.00016634,-0.0000 6681,0.00010696,0.00008737,-0.00013799,-0.00000240,-0.00020137,0.00025 879,-0.00026719,0.00389994,-0.00219237,-0.00188208,0.00020740,0.000139 95,0.00011569,-0.00014950,0.00003783,0.00038534,0.00044724,0.00015355, -0.00003269,0.00034984,0.00068603,-0.00015488,-0.00038706,-0.00016032, 0.00017959,-0.00006918,-0.00005131,0.00001231,-0.00000095,0.00001839,- 0.00001233,0.00000079,0.00002062,0.00001453,-0.00001961,0.00001799,0.0 0001173,0.00817545,-0.04782148,-0.00577014,0.02242567,0.00008674,-0.01 108411,-0.02518096,0.00230381,0.01275328,-0.00954755,0.04634744,-0.000 67130,0.00024113,0.00143343,0.00012054,-0.00011321,-0.00002353,0.00011 928,0.00012723,0.00009276,-0.00000450,-0.00000347,-0.00044855,-0.02044 730,0.00046795,0.01032443,-0.00244798,0.00079328,-0.00278656,-0.000193 43,0.00033806,0.00011131,-0.00007081,-0.00007484,-0.00007850,-0.001101 45,-0.00008738,0.00116700,0.00036705,0.00013587,-0.00018341,-0.0001309 1,0.00013007,-0.00028846,0.00000032,0.00001897,0.00000138,-0.00004952, 0.00007524,0.00003816,0.00001440,-0.00003716,-0.00001137,0.11617250,-0 .00564832,-0.11228761,0.01742775,0.00112986,-0.00951023,0.01318099,-0. 00214239,-0.00786442,-0.12273940,0.00585286,0.11910517,0.00169631,-0.0 0046453,0.00003083,0.00042513,0.00127546,-0.00069955,-0.00084630,0.000 23181,0.00025359,0.00109649,-0.00052271,-0.00113643,-0.07312463,-0.037 10575,-0.01318241,-0.02153188,-0.02613943,0.01474628,0.00212267,-0.000 76381,-0.00051631,-0.00357752,-0.00098547,0.00273639,0.01911815,0.0158 5400,-0.02214189,-0.06725962,-0.01511339,0.00322556,-0.00240136,-0.004 63650,0.00535016,0.00006475,0.00050473,0.00002482,0.00035314,0.0000492 8,-0.00026803,-0.00136046,0.00192752,0.00084586,0.00139581,0.02844132, -0.01621497,0.00090189,0.00030389,0.00060922,-0.00434178,0.00150624,-0 .00371715,0.00152567,0.00036652,0.00054644,0.26010140,-0.00646844,-0.0 4874930,0.01529506,-0.00023007,-0.00554205,-0.00713707,-0.00017635,0.0 0112940,0.00056490,0.00021255,0.00270591,0.00160146,-0.04912894,-0.157 52986,-0.00346545,-0.02052505,-0.01968744,0.01349224,0.00083639,0.0018 8022,-0.00071189,-0.00331293,0.00113138,0.00122157,-0.00329541,-0.0130 0468,0.01604809,0.01662196,0.00770165,-0.01179113,0.00044315,0.0027641 5,-0.00223532,-0.00025043,-0.00004197,0.00016495,-0.00027571,0.0002043 5,0.00016267,0.00067432,-0.00066078,-0.00068954,0.00511463,-0.01078896 ,0.01213600,-0.00030089,0.00058597,-0.00092455,-0.00009024,0.00026463, -0.00082164,-0.00088581,0.00059533,-0.00089411,0.04974602,0.28881049,- 0.00389861,-0.01589657,0.01068259,-0.00120699,-0.00276911,-0.00310365, -0.00148520,0.00069083,0.00018631,0.00011165,-0.00002623,0.00172036,0. 00762487,0.01597888,-0.07434260,0.00928879,0.02755111,-0.00957052,-0.0 0151240,-0.00003716,0.00179716,0.00737764,-0.00046100,-0.00148759,0.01 341138,0.02616991,-0.02603696,-0.04462221,-0.01808131,0.03037366,-0.00 305922,-0.00587120,0.00682008,-0.00020390,0.00051537,-0.00004720,0.000 59299,-0.00001252,-0.00024428,-0.00179995,0.00208527,0.00101861,-0.002 02718,0.03047353,-0.01978051,0.00107707,0.00057380,0.00096680,-0.00368 617,0.00119650,-0.00330577,0.00130552,-0.00060317,0.00129354,0.1337540 6,-0.07925133,0.26464825,0.00156358,-0.00387056,0.00261906,0.00019167, -0.00219079,-0.00080240,0.00086561,0.00044697,-0.00018265,-0.00062381, 0.00082939,0.00046572,-0.01561400,0.02579144,-0.00781511,0.01543219,-0 .00270054,-0.00615628,-0.00095638,0.00166858,-0.00142671,-0.00616677,0 .00058368,-0.00096840,-0.09571219,-0.09022666,0.10418695,0.08493026,0. 05350929,-0.06339278,0.00892310,0.00906062,-0.01492590,0.00001301,-0.0 0010689,0.00046190,-0.00127319,0.00012909,0.00042229,0.00218637,-0.003 59808,-0.00097861,0.00140817,0.00207560,-0.00002609,0.00012201,0.00010 719,-0.00001228,0.00000481,-0.00078285,-0.00025531,-0.00040938,0.00023 768,-0.00019512,-0.11002474,0.01058292,-0.10939545,0.10530577,-0.00047 458,-0.00149870,-0.00131232,0.00133346,0.00087732,0.00180434,0.0026043 4,-0.00244917,0.00183841,0.00027655,-0.00024145,-0.00037842,0.03013214 ,-0.00566809,0.03633820,0.00158120,0.00096268,-0.00135082,-0.00021346, -0.00038206,0.00053855,0.00016591,0.00037533,0.00010469,-0.01993576,-0 .01192985,0.01933844,0.00918146,-0.00897243,0.00162931,0.00047622,0.00 041985,-0.00139420,-0.00019091,0.00033557,0.00056503,-0.00031371,0.000 06871,0.00009106,-0.00014401,0.00001981,0.00047946,-0.00264469,-0.0080 5290,0.00352677,-0.00004760,0.00025418,0.00044558,0.00200870,0.0002398 9,0.00163941,0.00000845,-0.00005993,-0.00031940,-0.00905135,-0.0538746 5,0.02142114,-0.01612785,0.08705172,0.00049502,-0.00369365,0.00288079, 0.00052888,-0.00115228,0.00024879,0.00092238,0.00072328,0.00081315,-0. 00056868,0.00075770,-0.00000182,-0.02082723,0.01849691,-0.02684365,-0. 00043897,-0.00343005,0.00191103,-0.00024828,0.00060531,-0.00071343,-0. 00173064,-0.00024168,0.00022356,0.03025463,0.01646042,-0.01746085,-0.0 0030358,0.00297726,-0.03819139,-0.00000472,0.00284404,-0.00169919,0.00 009150,-0.00060033,-0.00014673,0.00014823,-0.00021906,0.00003099,0.001 12060,-0.00105379,-0.00084261,0.00281932,0.00578127,-0.00023266,0.0005 5396,-0.00002532,0.00053416,-0.00177328,-0.00018516,-0.00029389,-0.000 68461,0.00019921,-0.00000063,-0.10708477,0.04864054,-0.18496955,0.0976 5555,-0.08604406,0.26961144,0.00002833,0.00000776,-0.00001915,-0.00000 597,-0.00002859,0.00000181,-0.00003821,0.00001392,0.00003368,0.0000404 5,0.00000427,-0.00000877,-0.00017858,0.00012015,0.00022089,0.00083814, 0.00006247,0.00039564,0.00015016,-0.00000263,0.00009882,-0.00001227,0. 00002996,0.00000037,-0.00435339,-0.00211706,0.00046138,0.00085577,0.00 023875,-0.00068952,0.00006352,-0.00001834,0.00023454,0.00003477,0.0000 9481,-0.00003728,-0.00001627,-0.00001778,-0.00007718,0.00012539,0.0000 5434,-0.00019634,0.00002047,-0.00002135,-0.00005911,-0.00001177,0.0000 1044,-0.00000343,0.00000251,-0.00001543,0.00001561,0.00003762,0.000002 49,-0.00000476,0.00046060,-0.00018789,0.00051866,-0.00103936,0.0000795 9,-0.00027977,0.45422609,0.00004290,-0.00000171,0.00001381,-0.00003786 ,0.00004460,0.00000640,-0.00001386,-0.00001139,-0.00000979,0.00000708, 0.00001002,-0.00003123,0.00014311,-0.00037408,0.00027522,0.00052480,-0 .00048053,-0.00000100,-0.00005515,0.00018045,-0.00019515,-0.00006625,0 .00010608,-0.00027362,-0.00577956,-0.00013527,0.00281654,-0.00044757,- 0.00060005,-0.00041624,0.00013416,0.00025581,-0.00022689,0.00043806,0. 00006533,0.00008427,0.00016923,-0.00067729,0.00032530,0.00003101,-0.00 035316,-0.00070744,0.00005802,0.00002253,-0.00004197,-0.00000924,-0.00 000832,-0.00000503,-0.00001757,0.00001171,-0.00001336,0.00003115,-0.00 000065,0.00000584,-0.00058300,0.00012656,-0.00035489,0.00050683,0.0000 0399,0.00029389,-0.12537625,0.07898273,0.00005759,-0.00005362,-0.00002 949,0.00004540,-0.00005413,0.00001984,-0.00003621,0.00008488,0.0000551 9,0.00001845,-0.00001750,0.00001360,-0.00007610,0.00023587,-0.00016383 ,-0.00026478,0.00011287,-0.00020334,-0.00013868,-0.00010948,0.00000444 ,0.00028556,-0.00033327,0.00033435,-0.00057437,-0.00011070,-0.00182120 ,0.00064934,0.00044527,0.00009309,-0.00015269,0.00001099,0.00090514,0. 00021475,0.00015239,-0.00024497,-0.00006924,-0.00002944,0.00012215,-0. 00015157,-0.00013178,-0.00065903,-0.00001713,-0.00004399,0.00000334,-0 .00001024,-0.00000036,-0.00001314,0.00001349,-0.00001303,0.00002616,0. 00000127,0.00000676,-0.00000598,0.00051033,-0.00033513,0.00058223,-0.0 0081223,-0.00003173,-0.00044222,0.11507581,-0.06714660,0.06086082,-0.0 0123528,-0.00011896,0.00186904,0.00030278,-0.00014118,0.00001050,-0.00 202070,0.00081391,-0.00070203,-0.00057257,-0.00000470,-0.00033552,0.00 089424,0.00073528,-0.00182725,-0.01732780,-0.02554344,-0.02258812,-0.0 0533235,0.00153815,-0.00261771,0.00282577,-0.00191609,0.00278083,-0.07 595441,-0.01813275,-0.06487403,-0.02448392,-0.01519898,0.01050234,0.01 134362,0.00512850,0.00873477,-0.00115793,0.00186278,0.00231320,0.00195 159,-0.00087135,-0.00007295,-0.00109051,-0.00015286,0.00113485,-0.0005 5626,-0.00019065,0.00042193,0.00016339,0.00009787,0.00007377,0.0001378 1,-0.00006425,0.00006720,-0.00026964,0.00016980,0.00008055,-0.00179290 ,-0.00030754,0.00056481,0.01289470,0.00247138,-0.00729172,-0.01611956, -0.03314418,0.03368782,0.19912783,0.00057193,0.00038083,-0.00071468,-0 .00017372,-0.00004097,-0.00004324,0.00030150,-0.00012878,0.00064468,0. 00037938,-0.00000497,0.00024620,-0.00051642,-0.00064619,-0.00081526,-0 .00671698,0.00459267,0.00209300,0.00164373,0.00023534,0.00164580,0.000 42185,0.00047342,0.00141330,-0.01287193,-0.09495300,-0.08746934,-0.028 64362,-0.01838644,0.01343154,-0.02125362,-0.03211898,-0.01990062,0.004 92873,-0.00467089,-0.00503524,-0.00197090,0.00254390,0.00106153,-0.001 63251,0.00212172,0.00084275,-0.00015239,-0.00001024,0.00008023,0.00002 890,0.00002282,0.00007813,0.00001535,-0.00001179,0.00002941,-0.0000530 1,-0.00002901,-0.00001144,-0.00268470,0.00074653,-0.00039286,0.0165033 6,0.00425733,-0.00896459,0.00011660,-0.00144259,0.00362061,0.11134471, 0.19885371,0.00010438,-0.00014474,-0.00015488,-0.00005870,-0.00015230, -0.00003233,0.00029446,-0.00014231,0.00049179,0.00012746,0.00010981,0. 00033888,-0.00011077,0.00158954,-0.00387279,-0.02019410,-0.02060082,-0 .02139963,-0.00608291,0.00187118,-0.00205607,0.00167946,-0.00136240,0. 00161312,-0.03512874,-0.06059188,-0.16016069,0.00586980,0.00742537,0.0 0322917,-0.01555253,-0.02605308,-0.01411473,0.00458136,-0.00305931,-0. 00242542,0.00034779,0.00065628,0.00127207,-0.00025937,0.00179855,0.000 05692,-0.00115817,-0.00016116,0.00094857,0.00026753,0.00016942,0.00017 543,0.00016495,-0.00010740,0.00005436,-0.00053564,0.00016620,-0.000077 92,0.00330100,-0.00086588,0.00228211,-0.00239078,0.00002589,-0.0010770 2,-0.00149433,-0.00285337,-0.00139853,0.00781017,0.04214337,0.30848792 ,-0.00012296,0.00027047,-0.00011447,-0.00016760,0.00028258,-0.00008549 ,-0.00007383,-0.00035014,0.00000301,-0.00000687,0.00009044,0.00004817, 0.00160500,-0.00277727,0.00078830,0.00171632,0.00241067,0.00112156,0.0 0074844,0.00043378,-0.00003430,-0.00163601,0.00027239,-0.00187598,-0.0 3405657,-0.03594484,0.00908228,0.00451179,-0.00048769,-0.00954814,0.00 291226,0.00364758,-0.00125820,0.00007854,0.00069056,0.00027721,0.00021 981,-0.00070364,0.00028360,0.00131909,-0.00125527,-0.00145709,0.000223 27,0.00036457,-0.00000733,0.00002908,-0.00006992,0.00004431,-0.0000741 3,0.00010209,-0.00013496,-0.00002510,-0.00004677,0.00002666,-0.0030008 2,0.00120374,-0.00273014,-0.00202144,-0.00117550,0.00664616,-0.4351084 4,0.16344412,-0.14825658,-0.08172791,-0.05958624,0.05841767,0.54465810 ,-0.00031596,0.00012978,-0.00034664,-0.00011212,0.00024048,-0.00004381 ,-0.00019468,-0.00023119,0.00026741,0.00010977,0.00006184,0.00018403,0 .00153278,-0.00177919,-0.00060768,0.00083391,0.00430647,0.00050494,0.0 0045326,0.00003607,0.00022920,-0.00063942,0.00072943,-0.00128319,-0.03 126145,-0.04638584,0.00780250,0.00454967,0.00037446,-0.00990012,0.0018 6918,0.00438844,-0.00236319,-0.00075804,0.00087134,0.00109012,0.000252 24,-0.00038860,0.00019061,0.00047015,-0.00223720,0.00007378,0.00014417 ,0.00037669,0.00020474,0.00006073,-0.00004959,0.00008576,-0.00008802,0 .00009963,-0.00015202,-0.00008021,-0.00007044,0.00001537,-0.00215617,0 .00123310,-0.00289898,-0.00242842,-0.00173714,0.00783015,0.12694978,-0 .07572479,0.06374112,-0.02837546,-0.06178441,0.06013903,-0.07081569,0. 17754066,-0.00010735,-0.00000698,-0.00006944,0.00008196,-0.00009168,0. 00004829,-0.00011950,0.00019114,-0.00000546,0.00002745,-0.00004052,0.0 0003265,0.00009865,-0.00002858,-0.00017009,-0.00197225,-0.00104706,0.0 0152316,0.00037151,-0.00018500,0.00026765,-0.00009616,-0.00102624,0.00 057194,0.00324887,0.00859571,0.02002543,-0.00647678,-0.00353105,0.0061 1677,-0.00082537,-0.00336614,0.00027650,-0.00038296,-0.00057249,0.0005 0008,-0.00009791,0.00021566,-0.00017801,-0.00156787,0.00038262,0.00174 900,-0.00001615,-0.00004097,-0.00001618,0.00000887,0.00002373,0.000012 17,0.00003264,-0.00003135,0.00002562,0.00000703,0.00001010,0.,-0.00097 302,-0.00020445,0.00051691,0.00392463,0.00104467,-0.00333827,-0.114187 56,0.06845529,-0.05803861,0.03025754,0.05601672,-0.11218032,0.08876374 ,-0.12476313,0.14233024\\-0.00000017,-0.00000149,0.00000182,-0.0000014 5,-0.00000019,0.00000003,0.00000059,0.00000067,-0.00000068,0.00000037, -0.00000109,0.00000094,-0.00000131,0.00000424,-0.00000191,0.00000109,- 0.00000242,-0.00000074,0.00000071,0.00000068,-0.00000045,-0.00000109,0 .00000089,0.00000088,0.00000280,0.00000397,-0.00000688,0.00000639,0.00 000220,-0.00000325,-0.00000123,-0.00000104,0.00000112,0.00000002,-0.00 000007,0.00000025,0.00000099,0.00000103,-0.00000026,-0.00000067,0.0000 0051,-0.00000045,-0.00000043,-0.00000010,-0.00000019,-0.00000062,-0.00 000086,0.00000080,0.00000020,-0.00000079,-0.00000057,-0.00000006,0.000 00058,0.00000037,-0.00000610,-0.00000060,-0.00000883,0.00000107,-0.000 00498,0.00001295,-0.00000047,-0.00000070,0.00000148,0.00001767,0.00001 546,-0.00000507,-0.00001831,-0.00001591,0.00000864\\\@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 7 days 16 hours 2 minutes 2.1 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 59 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 16:12:51 2017.