Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9104469/Gau-45728.inp" -scrdir="/scratch/9104469/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 45733. 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 8-Mar-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=c5t-oh-avtz-r22.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.90898 0.23362 1.11806 6 1.88804 0.1014 1.48738 1 1.82215 -0.86548 1.99852 1 1.67805 0.893 2.21549 6 0.88966 0.184 0.33185 6 -0.52748 -0.1886 0.79948 1 -0.47094 -1.19489 1.23513 1 -0.80359 0.48801 1.62086 6 -1.64795 -0.16814 -0.25854 1 -1.26157 -0.56375 -1.20315 6 -2.84992 -1.00887 0.17724 1 -2.57323 -2.06301 0.29554 1 -3.64721 -0.9423 -0.57034 1 -3.24927 -0.65853 1.14026 6 1.00215 1.50483 -0.42532 1 2.03304 1.65364 -0.75935 1 0.72618 2.33146 0.23846 1 0.33365 1.53625 -1.28799 8 1.20904 -0.93698 -0.62066 8 2.4121 -0.84987 -1.15512 8 -2.05345 1.1712 -0.58354 1 -2.56477 1.52951 0.16041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 estimate D2E/DX2 ! ! R2 R(2,3) 1.0957 estimate D2E/DX2 ! ! R3 R(2,4) 1.0958 estimate D2E/DX2 ! ! R4 R(2,5) 1.5293 estimate D2E/DX2 ! ! R5 R(5,6) 1.5381 estimate D2E/DX2 ! ! R6 R(5,15) 1.5266 estimate D2E/DX2 ! ! R7 R(5,19) 1.5053 estimate D2E/DX2 ! ! R8 R(6,7) 1.098 estimate D2E/DX2 ! ! R9 R(6,8) 1.0994 estimate D2E/DX2 ! ! R10 R(6,9) 1.5412 estimate D2E/DX2 ! ! R11 R(9,10) 1.0946 estimate D2E/DX2 ! ! R12 R(9,11) 1.5302 estimate D2E/DX2 ! ! R13 R(9,21) 1.4366 estimate D2E/DX2 ! ! R14 R(11,12) 1.0962 estimate D2E/DX2 ! ! R15 R(11,13) 1.095 estimate D2E/DX2 ! ! R16 R(11,14) 1.0998 estimate D2E/DX2 ! ! R17 R(15,16) 1.0938 estimate D2E/DX2 ! ! R18 R(15,17) 1.0955 estimate D2E/DX2 ! ! R19 R(15,18) 1.0918 estimate D2E/DX2 ! ! R20 R(19,20) 1.3193 estimate D2E/DX2 ! ! R21 R(21,22) 0.9712 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6842 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4163 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3482 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4192 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1548 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.7498 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.0192 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.9237 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.4204 estimate D2E/DX2 ! ! A10 A(6,5,15) 115.3583 estimate D2E/DX2 ! ! A11 A(6,5,19) 101.9741 estimate D2E/DX2 ! ! A12 A(15,5,19) 108.3509 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.1695 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.0261 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.2518 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.2924 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.7824 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.7916 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.3304 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.6093 estimate D2E/DX2 ! ! A21 A(6,9,21) 111.8941 estimate D2E/DX2 ! ! A22 A(10,9,11) 108.9329 estimate D2E/DX2 ! ! A23 A(10,9,21) 103.9669 estimate D2E/DX2 ! ! A24 A(11,9,21) 110.7893 estimate D2E/DX2 ! ! A25 A(9,11,12) 111.1498 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.128 estimate D2E/DX2 ! ! A27 A(9,11,14) 111.0731 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.4164 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.6656 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.3032 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.7924 estimate D2E/DX2 ! ! A32 A(5,15,17) 109.498 estimate D2E/DX2 ! ! A33 A(5,15,18) 111.8182 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.6514 estimate D2E/DX2 ! ! A35 A(16,15,18) 109.3813 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.6252 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.6187 estimate D2E/DX2 ! ! A38 A(9,21,22) 108.6182 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 172.2791 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -57.2377 estimate D2E/DX2 ! ! D3 D(1,2,5,19) 61.577 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 51.6236 estimate D2E/DX2 ! ! D5 D(3,2,5,15) -177.8933 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -59.0785 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -68.3042 estimate D2E/DX2 ! ! D8 D(4,2,5,15) 62.179 estimate D2E/DX2 ! ! D9 D(4,2,5,19) -179.0063 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -56.7674 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 57.3952 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -179.3292 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 174.5689 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -71.2685 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 52.0071 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 57.3965 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 171.5591 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -65.1653 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 54.7634 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -64.4451 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 176.3625 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -177.0212 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 63.7704 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -55.4221 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -63.4992 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 177.2923 estimate D2E/DX2 ! ! D27 D(19,5,15,18) 58.0998 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -62.3574 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -179.1544 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 58.7314 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 39.0342 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 159.6176 estimate D2E/DX2 ! ! D33 D(5,6,9,21) -75.5883 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -82.6948 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 37.8886 estimate D2E/DX2 ! ! D36 D(7,6,9,21) 162.6827 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 161.9187 estimate D2E/DX2 ! ! D38 D(8,6,9,11) -77.4979 estimate D2E/DX2 ! ! D39 D(8,6,9,21) 47.2962 estimate D2E/DX2 ! ! D40 D(6,9,11,12) -62.2882 estimate D2E/DX2 ! ! D41 D(6,9,11,13) 177.5424 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 57.5643 estimate D2E/DX2 ! ! D43 D(10,9,11,12) 58.5275 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -61.6419 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 178.38 estimate D2E/DX2 ! ! D46 D(21,9,11,12) 172.3035 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 52.1341 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -67.844 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -72.9887 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 169.1349 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 52.2593 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.908975 0.233620 1.118062 2 6 0 1.888044 0.101403 1.487378 3 1 0 1.822152 -0.865476 1.998521 4 1 0 1.678045 0.893000 2.215491 5 6 0 0.889657 0.183998 0.331853 6 6 0 -0.527475 -0.188600 0.799484 7 1 0 -0.470940 -1.194892 1.235126 8 1 0 -0.803587 0.488013 1.620861 9 6 0 -1.647945 -0.168138 -0.258536 10 1 0 -1.261572 -0.563753 -1.203150 11 6 0 -2.849915 -1.008874 0.177239 12 1 0 -2.573232 -2.063014 0.295541 13 1 0 -3.647212 -0.942295 -0.570335 14 1 0 -3.249265 -0.658528 1.140261 15 6 0 1.002153 1.504832 -0.425319 16 1 0 2.033040 1.653635 -0.759348 17 1 0 0.726179 2.331457 0.238458 18 1 0 0.333650 1.536254 -1.287988 19 8 0 1.209036 -0.936983 -0.620655 20 8 0 2.412095 -0.849873 -1.155119 21 8 0 -2.053454 1.171198 -0.583539 22 1 0 -2.564765 1.529513 0.160409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093698 0.000000 3 H 1.778877 1.095657 0.000000 4 H 1.776041 1.095844 1.777662 0.000000 5 C 2.167541 1.529326 2.179157 2.161558 0.000000 6 C 3.476917 2.528247 2.723343 2.835358 1.538106 7 H 3.671264 2.703482 2.439172 3.152546 2.137397 8 H 3.755082 2.722529 2.978098 2.583814 2.149661 9 C 4.777233 3.952731 4.197876 4.278906 2.629065 10 H 4.839142 4.195409 4.455456 4.738205 2.746480 11 C 5.966050 5.039587 5.016557 5.317332 3.928263 12 H 6.000472 5.099820 4.863501 5.522462 4.128194 13 H 6.871466 5.996878 6.043084 6.283908 4.760847 14 H 6.222567 5.204799 5.147690 5.276528 4.300471 15 C 2.762965 2.532356 3.487945 2.793751 1.526620 16 H 2.511647 2.734634 3.741154 3.090996 2.158212 17 H 3.152653 2.807645 3.810428 2.623712 2.155697 18 H 3.757423 3.489641 4.334177 3.807301 2.182115 19 O 2.698748 2.446038 2.690931 3.407716 1.505282 20 O 2.566749 2.856982 3.208383 3.864899 2.365965 21 O 5.329184 4.579145 5.082853 4.672906 3.236419 22 H 5.705985 4.860849 5.325380 4.757094 3.711177 6 7 8 9 10 6 C 0.000000 7 H 1.098000 0.000000 8 H 1.099410 1.758299 0.000000 9 C 1.541194 2.161155 2.162315 0.000000 10 H 2.165683 2.639815 3.048114 1.094573 0.000000 11 C 2.540426 2.610220 2.917563 1.530186 2.150916 12 H 2.820019 2.460912 3.375775 2.180301 2.492852 13 H 3.489587 3.662267 3.864366 2.166473 2.497004 14 H 2.783002 2.831214 2.743515 2.182050 3.074326 15 C 2.589907 3.495081 2.912296 3.138418 3.163624 16 H 3.518526 4.285084 3.882077 4.137550 3.996028 17 H 2.870032 3.855072 2.765774 3.483022 3.796265 18 H 2.841513 3.804291 3.294468 2.809171 2.638553 19 O 2.364813 2.516497 3.332515 2.980703 2.565639 20 O 3.591494 3.760878 4.453831 4.213377 3.685105 21 O 2.467877 3.377910 2.624555 1.436623 2.005256 22 H 2.740598 3.600209 2.513840 1.974359 2.817688 11 12 13 14 15 11 C 0.000000 12 H 1.096248 0.000000 13 H 1.094980 1.777410 0.000000 14 H 1.099834 1.772894 1.779051 0.000000 15 C 4.638989 5.102210 5.256049 5.020530 0.000000 16 H 5.639982 6.011989 6.248187 6.071026 1.093822 17 H 4.893874 5.495521 5.522513 5.055434 1.095477 18 H 4.331241 4.890016 4.743995 4.852911 1.091825 19 O 4.137256 4.051285 4.856512 4.801542 2.458336 20 O 5.430397 5.331942 6.088162 6.111987 2.839926 21 O 2.442508 3.391619 2.647091 2.783765 3.077837 22 H 2.554408 3.595078 2.795624 2.493226 3.614774 16 17 18 19 20 16 H 0.000000 17 H 1.778467 0.000000 18 H 1.783582 1.765351 0.000000 19 O 2.722043 3.413785 2.707127 0.000000 20 O 2.562786 3.860729 3.167205 1.319315 0.000000 21 O 4.118627 3.122217 2.515508 3.884539 4.934831 22 H 4.690540 3.388144 3.240171 4.575504 5.671087 21 22 21 O 0.000000 22 H 0.971230 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.908975 0.233620 1.118062 2 6 0 1.888044 0.101403 1.487378 3 1 0 1.822152 -0.865476 1.998521 4 1 0 1.678045 0.893000 2.215491 5 6 0 0.889657 0.183998 0.331853 6 6 0 -0.527475 -0.188600 0.799484 7 1 0 -0.470940 -1.194892 1.235126 8 1 0 -0.803587 0.488013 1.620861 9 6 0 -1.647945 -0.168138 -0.258536 10 1 0 -1.261572 -0.563753 -1.203150 11 6 0 -2.849915 -1.008874 0.177239 12 1 0 -2.573232 -2.063014 0.295541 13 1 0 -3.647212 -0.942295 -0.570335 14 1 0 -3.249265 -0.658528 1.140261 15 6 0 1.002153 1.504832 -0.425319 16 1 0 2.033040 1.653635 -0.759348 17 1 0 0.726179 2.331457 0.238458 18 1 0 0.333650 1.536254 -1.287988 19 8 0 1.209036 -0.936983 -0.620655 20 8 0 2.412095 -0.849873 -1.155119 21 8 0 -2.053454 1.171198 -0.583539 22 1 0 -2.564765 1.529513 0.160409 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5116122 0.9490187 0.9163064 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 501.0336409531 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 501.0189409292 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.63D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 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) = -462.047743681 A.U. after 19 cycles NFock= 19 Conv=0.42D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36240 -19.31757 -19.25922 -10.36694 -10.34935 Alpha occ. eigenvalues -- -10.30133 -10.28836 -10.28758 -10.28000 -1.28365 Alpha occ. eigenvalues -- -1.12803 -0.98790 -0.88941 -0.86579 -0.80002 Alpha occ. eigenvalues -- -0.79718 -0.71312 -0.66965 -0.60249 -0.59187 Alpha occ. eigenvalues -- -0.58900 -0.56250 -0.55115 -0.53825 -0.51844 Alpha occ. eigenvalues -- -0.50086 -0.48646 -0.47983 -0.47272 -0.46941 Alpha occ. eigenvalues -- -0.45361 -0.44210 -0.43029 -0.41139 -0.36698 Alpha occ. eigenvalues -- -0.36082 -0.35836 Alpha virt. eigenvalues -- 0.02474 0.03397 0.03745 0.04076 0.05225 Alpha virt. eigenvalues -- 0.05413 0.05432 0.05906 0.06765 0.07589 Alpha virt. eigenvalues -- 0.07738 0.08027 0.08594 0.10029 0.10449 Alpha virt. eigenvalues -- 0.10846 0.11243 0.11982 0.12348 0.12755 Alpha virt. eigenvalues -- 0.12987 0.13426 0.13760 0.14092 0.14324 Alpha virt. eigenvalues -- 0.14555 0.14966 0.15371 0.15647 0.16953 Alpha virt. eigenvalues -- 0.17476 0.17806 0.17969 0.18621 0.18773 Alpha virt. eigenvalues -- 0.19165 0.20185 0.20405 0.20861 0.21163 Alpha virt. eigenvalues -- 0.21591 0.22284 0.22860 0.23563 0.23983 Alpha virt. eigenvalues -- 0.24356 0.24458 0.25182 0.25503 0.26495 Alpha virt. eigenvalues -- 0.26807 0.27069 0.27668 0.28055 0.28599 Alpha virt. eigenvalues -- 0.29066 0.29339 0.30118 0.30717 0.31070 Alpha virt. eigenvalues -- 0.31461 0.31990 0.32462 0.32796 0.33516 Alpha virt. eigenvalues -- 0.34053 0.34352 0.34957 0.35274 0.35701 Alpha virt. eigenvalues -- 0.35974 0.36577 0.36839 0.37363 0.37827 Alpha virt. eigenvalues -- 0.38004 0.38301 0.38939 0.39582 0.39866 Alpha virt. eigenvalues -- 0.40164 0.40484 0.41066 0.41247 0.41766 Alpha virt. eigenvalues -- 0.42308 0.42646 0.42932 0.43559 0.43810 Alpha virt. eigenvalues -- 0.44541 0.44859 0.45238 0.45547 0.46204 Alpha virt. eigenvalues -- 0.46629 0.46960 0.47628 0.47918 0.48083 Alpha virt. eigenvalues -- 0.49133 0.49692 0.49858 0.50030 0.50647 Alpha virt. eigenvalues -- 0.50710 0.51605 0.52401 0.53020 0.53697 Alpha virt. eigenvalues -- 0.53804 0.54466 0.54539 0.55080 0.55874 Alpha virt. eigenvalues -- 0.56094 0.56410 0.56787 0.57362 0.58359 Alpha virt. eigenvalues -- 0.58809 0.59626 0.59887 0.61299 0.61515 Alpha virt. eigenvalues -- 0.61781 0.62973 0.63208 0.63668 0.64367 Alpha virt. eigenvalues -- 0.65274 0.65880 0.66053 0.66707 0.68605 Alpha virt. eigenvalues -- 0.68687 0.69834 0.70126 0.70271 0.71427 Alpha virt. eigenvalues -- 0.72225 0.72355 0.73253 0.73597 0.73730 Alpha virt. eigenvalues -- 0.75234 0.76013 0.76222 0.77173 0.78088 Alpha virt. eigenvalues -- 0.78808 0.79263 0.79737 0.79816 0.81459 Alpha virt. eigenvalues -- 0.81624 0.81809 0.82368 0.82785 0.83959 Alpha virt. eigenvalues -- 0.84565 0.84874 0.85450 0.85737 0.86716 Alpha virt. eigenvalues -- 0.87103 0.87750 0.87980 0.88611 0.89148 Alpha virt. eigenvalues -- 0.89533 0.90698 0.91013 0.91577 0.91754 Alpha virt. eigenvalues -- 0.92489 0.93040 0.93403 0.93905 0.94330 Alpha virt. eigenvalues -- 0.95118 0.95410 0.96353 0.96818 0.97905 Alpha virt. eigenvalues -- 0.98537 0.98750 0.99882 1.00486 1.00675 Alpha virt. eigenvalues -- 1.00972 1.02321 1.02635 1.03283 1.03925 Alpha virt. eigenvalues -- 1.04479 1.05298 1.05674 1.06134 1.06254 Alpha virt. eigenvalues -- 1.07644 1.08234 1.08757 1.09581 1.09880 Alpha virt. eigenvalues -- 1.10495 1.11167 1.11686 1.12597 1.13644 Alpha virt. eigenvalues -- 1.13861 1.14293 1.15098 1.15470 1.15901 Alpha virt. eigenvalues -- 1.16976 1.18022 1.18648 1.19015 1.20082 Alpha virt. eigenvalues -- 1.20563 1.20967 1.22177 1.22441 1.23543 Alpha virt. eigenvalues -- 1.24375 1.25345 1.25828 1.26556 1.27953 Alpha virt. eigenvalues -- 1.28570 1.29255 1.30457 1.30941 1.31098 Alpha virt. eigenvalues -- 1.32696 1.32824 1.33353 1.33939 1.34748 Alpha virt. eigenvalues -- 1.35612 1.35903 1.36320 1.37660 1.38191 Alpha virt. eigenvalues -- 1.38486 1.39650 1.40823 1.41566 1.41770 Alpha virt. eigenvalues -- 1.43104 1.43503 1.43952 1.44682 1.45615 Alpha virt. eigenvalues -- 1.46354 1.46705 1.47019 1.47774 1.48752 Alpha virt. eigenvalues -- 1.49643 1.50923 1.51120 1.51541 1.52966 Alpha virt. eigenvalues -- 1.53269 1.54398 1.55228 1.55575 1.56802 Alpha virt. eigenvalues -- 1.56968 1.57087 1.57959 1.59194 1.59538 Alpha virt. eigenvalues -- 1.60147 1.60984 1.61092 1.61449 1.61928 Alpha virt. eigenvalues -- 1.63311 1.63666 1.64589 1.64724 1.66258 Alpha virt. eigenvalues -- 1.67080 1.67571 1.68057 1.68940 1.69065 Alpha virt. eigenvalues -- 1.69437 1.70857 1.71375 1.72120 1.72362 Alpha virt. eigenvalues -- 1.73874 1.74407 1.74773 1.75255 1.76363 Alpha virt. eigenvalues -- 1.76994 1.77763 1.77878 1.78691 1.79230 Alpha virt. eigenvalues -- 1.80238 1.80622 1.81526 1.83214 1.84042 Alpha virt. eigenvalues -- 1.84462 1.85658 1.86300 1.86842 1.87916 Alpha virt. eigenvalues -- 1.88973 1.89295 1.90376 1.91249 1.91801 Alpha virt. eigenvalues -- 1.92784 1.94042 1.94811 1.95261 1.95978 Alpha virt. eigenvalues -- 1.96902 1.97518 1.98689 1.99012 1.99457 Alpha virt. eigenvalues -- 2.00936 2.01969 2.02513 2.03925 2.05272 Alpha virt. eigenvalues -- 2.06551 2.07553 2.07942 2.09240 2.10466 Alpha virt. eigenvalues -- 2.11700 2.12160 2.13020 2.13754 2.14750 Alpha virt. eigenvalues -- 2.15097 2.16049 2.17074 2.18247 2.18980 Alpha virt. eigenvalues -- 2.20319 2.20950 2.22521 2.23503 2.23756 Alpha virt. eigenvalues -- 2.24356 2.24907 2.26114 2.27483 2.27986 Alpha virt. eigenvalues -- 2.29096 2.30349 2.31144 2.32274 2.33051 Alpha virt. eigenvalues -- 2.34925 2.35884 2.37734 2.38554 2.38932 Alpha virt. eigenvalues -- 2.42158 2.42417 2.44427 2.45470 2.45932 Alpha virt. eigenvalues -- 2.47659 2.51215 2.52076 2.52870 2.54217 Alpha virt. eigenvalues -- 2.56809 2.57402 2.58826 2.60097 2.61753 Alpha virt. eigenvalues -- 2.64691 2.66681 2.67262 2.68780 2.69801 Alpha virt. eigenvalues -- 2.71922 2.73326 2.74993 2.76187 2.78927 Alpha virt. eigenvalues -- 2.79705 2.81796 2.83676 2.85150 2.89775 Alpha virt. eigenvalues -- 2.91906 2.93052 2.95640 2.96955 2.97780 Alpha virt. eigenvalues -- 3.00321 3.02107 3.05124 3.07362 3.08095 Alpha virt. eigenvalues -- 3.09853 3.10573 3.14496 3.19483 3.21593 Alpha virt. eigenvalues -- 3.23249 3.23997 3.25213 3.26897 3.27906 Alpha virt. eigenvalues -- 3.30127 3.30694 3.34119 3.35594 3.36852 Alpha virt. eigenvalues -- 3.37962 3.39205 3.40273 3.41186 3.41722 Alpha virt. eigenvalues -- 3.43066 3.44879 3.45379 3.46207 3.47918 Alpha virt. eigenvalues -- 3.48907 3.51638 3.51715 3.52648 3.54599 Alpha virt. eigenvalues -- 3.55250 3.55608 3.56592 3.57191 3.57840 Alpha virt. eigenvalues -- 3.59588 3.59777 3.61387 3.62052 3.62961 Alpha virt. eigenvalues -- 3.64158 3.64582 3.65709 3.68599 3.69273 Alpha virt. eigenvalues -- 3.70728 3.71434 3.72126 3.73998 3.74230 Alpha virt. eigenvalues -- 3.74474 3.74801 3.75694 3.78022 3.79219 Alpha virt. eigenvalues -- 3.80738 3.81737 3.82671 3.83705 3.84835 Alpha virt. eigenvalues -- 3.85728 3.86714 3.88052 3.88901 3.90258 Alpha virt. eigenvalues -- 3.90839 3.92445 3.93105 3.93538 3.95061 Alpha virt. eigenvalues -- 3.97464 3.98062 3.98519 3.98733 4.01418 Alpha virt. eigenvalues -- 4.01845 4.02433 4.03716 4.04897 4.06189 Alpha virt. eigenvalues -- 4.06706 4.07917 4.08127 4.09828 4.13099 Alpha virt. eigenvalues -- 4.13615 4.14805 4.16181 4.17399 4.17506 Alpha virt. eigenvalues -- 4.19160 4.21054 4.21844 4.22750 4.25143 Alpha virt. eigenvalues -- 4.26957 4.27484 4.30018 4.31543 4.33841 Alpha virt. eigenvalues -- 4.34996 4.36805 4.39367 4.39514 4.41021 Alpha virt. eigenvalues -- 4.42125 4.43874 4.43970 4.45781 4.47990 Alpha virt. eigenvalues -- 4.48903 4.49057 4.50938 4.51692 4.53621 Alpha virt. eigenvalues -- 4.55080 4.56606 4.56639 4.57966 4.58933 Alpha virt. eigenvalues -- 4.60648 4.61909 4.63313 4.65063 4.65967 Alpha virt. eigenvalues -- 4.66571 4.67512 4.68117 4.71384 4.72276 Alpha virt. eigenvalues -- 4.72924 4.74911 4.75236 4.75992 4.76563 Alpha virt. eigenvalues -- 4.79942 4.80146 4.82135 4.82993 4.84998 Alpha virt. eigenvalues -- 4.86766 4.88780 4.89318 4.90605 4.93173 Alpha virt. eigenvalues -- 4.93936 4.95701 4.96144 4.99923 5.01274 Alpha virt. eigenvalues -- 5.03540 5.04873 5.05799 5.06341 5.08555 Alpha virt. eigenvalues -- 5.09677 5.10160 5.11879 5.13254 5.14143 Alpha virt. eigenvalues -- 5.16075 5.17022 5.18388 5.19210 5.20683 Alpha virt. eigenvalues -- 5.22183 5.23506 5.24582 5.26179 5.27107 Alpha virt. eigenvalues -- 5.28035 5.30387 5.32023 5.32704 5.35593 Alpha virt. eigenvalues -- 5.37080 5.37770 5.39841 5.43000 5.45173 Alpha virt. eigenvalues -- 5.47604 5.47930 5.49293 5.51705 5.52986 Alpha virt. eigenvalues -- 5.55286 5.56269 5.58625 5.59877 5.62915 Alpha virt. eigenvalues -- 5.63856 5.67480 5.73352 5.75745 5.77841 Alpha virt. eigenvalues -- 5.80736 5.82031 5.85246 5.86129 5.88353 Alpha virt. eigenvalues -- 5.90616 5.91350 5.93054 5.95409 5.97465 Alpha virt. eigenvalues -- 6.01264 6.02066 6.03288 6.05401 6.09601 Alpha virt. eigenvalues -- 6.10623 6.11946 6.26131 6.27049 6.29167 Alpha virt. eigenvalues -- 6.30268 6.38808 6.41487 6.46155 6.49064 Alpha virt. eigenvalues -- 6.51160 6.54719 6.56165 6.59590 6.62062 Alpha virt. eigenvalues -- 6.64113 6.65649 6.66355 6.67399 6.69445 Alpha virt. eigenvalues -- 6.71222 6.75160 6.77270 6.80675 6.82415 Alpha virt. eigenvalues -- 6.83431 6.91922 6.98728 7.01188 7.03592 Alpha virt. eigenvalues -- 7.05945 7.11860 7.16232 7.18708 7.20299 Alpha virt. eigenvalues -- 7.24812 7.30302 7.33681 7.40171 7.47924 Alpha virt. eigenvalues -- 7.50928 7.61385 7.81559 7.89044 7.97861 Alpha virt. eigenvalues -- 8.28236 8.37964 13.47623 15.50266 16.22474 Alpha virt. eigenvalues -- 17.37455 17.52389 17.71866 17.99322 18.56340 Alpha virt. eigenvalues -- 19.55714 Beta occ. eigenvalues -- -19.35350 -19.30064 -19.25922 -10.36727 -10.34933 Beta occ. eigenvalues -- -10.30134 -10.28818 -10.28758 -10.27984 -1.25463 Beta occ. eigenvalues -- -1.12800 -0.96626 -0.87642 -0.85721 -0.79895 Beta occ. eigenvalues -- -0.79651 -0.71267 -0.66050 -0.59913 -0.58589 Beta occ. eigenvalues -- -0.56278 -0.55587 -0.54139 -0.51936 -0.51439 Beta occ. eigenvalues -- -0.49544 -0.48323 -0.47456 -0.46847 -0.45829 Beta occ. eigenvalues -- -0.45312 -0.42955 -0.42790 -0.40936 -0.36529 Beta occ. eigenvalues -- -0.34118 Beta virt. eigenvalues -- -0.02724 0.02478 0.03411 0.03752 0.04095 Beta virt. eigenvalues -- 0.05248 0.05421 0.05445 0.05948 0.06785 Beta virt. eigenvalues -- 0.07602 0.07750 0.08034 0.08633 0.10087 Beta virt. eigenvalues -- 0.10497 0.10863 0.11283 0.12028 0.12372 Beta virt. eigenvalues -- 0.12776 0.13136 0.13446 0.13797 0.14182 Beta virt. eigenvalues -- 0.14361 0.14624 0.14966 0.15443 0.15680 Beta virt. eigenvalues -- 0.17005 0.17537 0.17879 0.18018 0.18696 Beta virt. eigenvalues -- 0.19102 0.19241 0.20306 0.20459 0.20954 Beta virt. eigenvalues -- 0.21335 0.21718 0.22414 0.22858 0.23630 Beta virt. eigenvalues -- 0.24027 0.24402 0.24839 0.25264 0.25713 Beta virt. eigenvalues -- 0.26517 0.26850 0.27186 0.27763 0.28181 Beta virt. eigenvalues -- 0.28653 0.29331 0.29523 0.30204 0.30786 Beta virt. eigenvalues -- 0.31179 0.31504 0.32024 0.32552 0.32843 Beta virt. eigenvalues -- 0.33552 0.34080 0.34362 0.35054 0.35292 Beta virt. eigenvalues -- 0.35706 0.35977 0.36598 0.36851 0.37425 Beta virt. eigenvalues -- 0.37852 0.38081 0.38299 0.38951 0.39587 Beta virt. eigenvalues -- 0.39884 0.40189 0.40501 0.41121 0.41294 Beta virt. eigenvalues -- 0.41784 0.42321 0.42662 0.42966 0.43637 Beta virt. eigenvalues -- 0.43846 0.44552 0.44896 0.45266 0.45576 Beta virt. eigenvalues -- 0.46226 0.46634 0.46971 0.47645 0.47949 Beta virt. eigenvalues -- 0.48096 0.49159 0.49707 0.49914 0.50047 Beta virt. eigenvalues -- 0.50662 0.50749 0.51625 0.52447 0.53039 Beta virt. eigenvalues -- 0.53770 0.53856 0.54479 0.54582 0.55096 Beta virt. eigenvalues -- 0.55884 0.56117 0.56430 0.56796 0.57399 Beta virt. eigenvalues -- 0.58390 0.58863 0.59641 0.59913 0.61332 Beta virt. eigenvalues -- 0.61531 0.61841 0.63006 0.63270 0.63719 Beta virt. eigenvalues -- 0.64406 0.65308 0.65894 0.66103 0.66798 Beta virt. eigenvalues -- 0.68651 0.68771 0.69915 0.70150 0.70449 Beta virt. eigenvalues -- 0.71470 0.72291 0.72405 0.73289 0.73742 Beta virt. eigenvalues -- 0.73811 0.75302 0.76098 0.76295 0.77183 Beta virt. eigenvalues -- 0.78131 0.78886 0.79482 0.79776 0.79839 Beta virt. eigenvalues -- 0.81543 0.81763 0.81987 0.82406 0.82957 Beta virt. eigenvalues -- 0.84011 0.84590 0.85060 0.85472 0.85802 Beta virt. eigenvalues -- 0.86765 0.87143 0.87827 0.88014 0.88675 Beta virt. eigenvalues -- 0.89253 0.89574 0.90741 0.91099 0.91707 Beta virt. eigenvalues -- 0.91806 0.92588 0.93089 0.93460 0.94007 Beta virt. eigenvalues -- 0.94421 0.95196 0.95438 0.96439 0.96881 Beta virt. eigenvalues -- 0.97956 0.98593 0.98868 0.99982 1.00521 Beta virt. eigenvalues -- 1.00693 1.01081 1.02378 1.02740 1.03390 Beta virt. eigenvalues -- 1.03975 1.04606 1.05354 1.05800 1.06156 Beta virt. eigenvalues -- 1.06484 1.07688 1.08311 1.08851 1.09644 Beta virt. eigenvalues -- 1.09886 1.10551 1.11228 1.11720 1.12636 Beta virt. eigenvalues -- 1.13670 1.13882 1.14327 1.15133 1.15481 Beta virt. eigenvalues -- 1.15945 1.17007 1.18051 1.18726 1.19041 Beta virt. eigenvalues -- 1.20106 1.20607 1.21003 1.22217 1.22484 Beta virt. eigenvalues -- 1.23573 1.24424 1.25375 1.25865 1.26634 Beta virt. eigenvalues -- 1.27971 1.28597 1.29296 1.30500 1.30965 Beta virt. eigenvalues -- 1.31113 1.32750 1.32920 1.33409 1.33958 Beta virt. eigenvalues -- 1.34838 1.35628 1.35935 1.36356 1.37697 Beta virt. eigenvalues -- 1.38224 1.38563 1.39772 1.40840 1.41642 Beta virt. eigenvalues -- 1.42057 1.43246 1.43548 1.44112 1.44772 Beta virt. eigenvalues -- 1.45787 1.46398 1.46763 1.47058 1.47937 Beta virt. eigenvalues -- 1.48791 1.49771 1.51107 1.51251 1.51682 Beta virt. eigenvalues -- 1.53070 1.53352 1.54541 1.55276 1.55640 Beta virt. eigenvalues -- 1.56847 1.57057 1.57104 1.57996 1.59252 Beta virt. eigenvalues -- 1.59574 1.60205 1.61003 1.61133 1.61533 Beta virt. eigenvalues -- 1.61991 1.63360 1.63697 1.64618 1.64824 Beta virt. eigenvalues -- 1.66298 1.67133 1.67638 1.68142 1.68970 Beta virt. eigenvalues -- 1.69147 1.69567 1.71064 1.71462 1.72189 Beta virt. eigenvalues -- 1.72400 1.73929 1.74581 1.74837 1.75299 Beta virt. eigenvalues -- 1.76465 1.77049 1.77802 1.77980 1.78744 Beta virt. eigenvalues -- 1.79338 1.80292 1.80663 1.81599 1.83263 Beta virt. eigenvalues -- 1.84124 1.84513 1.85785 1.86339 1.86970 Beta virt. eigenvalues -- 1.88023 1.89066 1.89459 1.90411 1.91326 Beta virt. eigenvalues -- 1.91914 1.92955 1.94229 1.94874 1.95411 Beta virt. eigenvalues -- 1.96074 1.97021 1.97611 1.98804 1.99166 Beta virt. eigenvalues -- 1.99616 2.01019 2.02271 2.02702 2.03971 Beta virt. eigenvalues -- 2.05474 2.06688 2.07702 2.07980 2.09391 Beta virt. eigenvalues -- 2.10731 2.11865 2.12375 2.13171 2.13945 Beta virt. eigenvalues -- 2.14965 2.15476 2.16337 2.17410 2.18442 Beta virt. eigenvalues -- 2.19618 2.20560 2.21783 2.22777 2.23721 Beta virt. eigenvalues -- 2.24264 2.24895 2.25183 2.26492 2.27887 Beta virt. eigenvalues -- 2.28213 2.29198 2.30631 2.31345 2.32361 Beta virt. eigenvalues -- 2.33578 2.35349 2.36216 2.37856 2.38995 Beta virt. eigenvalues -- 2.39303 2.42225 2.42666 2.44613 2.45576 Beta virt. eigenvalues -- 2.46186 2.47980 2.51405 2.52342 2.53166 Beta virt. eigenvalues -- 2.54359 2.57123 2.57688 2.59098 2.60329 Beta virt. eigenvalues -- 2.62030 2.65258 2.66785 2.67743 2.69236 Beta virt. eigenvalues -- 2.70157 2.72123 2.73468 2.75170 2.76371 Beta virt. eigenvalues -- 2.79308 2.79932 2.81880 2.83708 2.85264 Beta virt. eigenvalues -- 2.90055 2.92092 2.93132 2.96043 2.97190 Beta virt. eigenvalues -- 2.97957 3.00436 3.02394 3.05275 3.07647 Beta virt. eigenvalues -- 3.08304 3.10140 3.10749 3.14607 3.19573 Beta virt. eigenvalues -- 3.21753 3.23375 3.24620 3.25557 3.27086 Beta virt. eigenvalues -- 3.28448 3.30200 3.30811 3.34350 3.35803 Beta virt. eigenvalues -- 3.37027 3.38055 3.39398 3.40387 3.41224 Beta virt. eigenvalues -- 3.41824 3.43319 3.44991 3.45440 3.46337 Beta virt. eigenvalues -- 3.47949 3.49051 3.51689 3.51851 3.52690 Beta virt. eigenvalues -- 3.54803 3.55347 3.55675 3.56629 3.57249 Beta virt. eigenvalues -- 3.57888 3.59645 3.59812 3.61422 3.62083 Beta virt. eigenvalues -- 3.63038 3.64201 3.64636 3.65783 3.68664 Beta virt. eigenvalues -- 3.69362 3.70777 3.71468 3.72172 3.74070 Beta virt. eigenvalues -- 3.74302 3.74551 3.74869 3.75755 3.78073 Beta virt. eigenvalues -- 3.79234 3.80762 3.81827 3.82709 3.83771 Beta virt. eigenvalues -- 3.84919 3.85763 3.86770 3.88126 3.88958 Beta virt. eigenvalues -- 3.90338 3.90971 3.92506 3.93129 3.93596 Beta virt. eigenvalues -- 3.95105 3.97527 3.98122 3.98580 3.98775 Beta virt. eigenvalues -- 4.01515 4.01899 4.02490 4.03800 4.04986 Beta virt. eigenvalues -- 4.06226 4.06734 4.07997 4.08165 4.09920 Beta virt. eigenvalues -- 4.13181 4.13684 4.14833 4.16254 4.17431 Beta virt. eigenvalues -- 4.17573 4.19186 4.21388 4.21917 4.22817 Beta virt. eigenvalues -- 4.25360 4.27052 4.27568 4.30059 4.31597 Beta virt. eigenvalues -- 4.34098 4.35150 4.37021 4.39449 4.39628 Beta virt. eigenvalues -- 4.41149 4.42175 4.43998 4.44308 4.45900 Beta virt. eigenvalues -- 4.48285 4.48961 4.49175 4.51110 4.51903 Beta virt. eigenvalues -- 4.53684 4.55168 4.56672 4.57377 4.58110 Beta virt. eigenvalues -- 4.59054 4.60783 4.62020 4.63547 4.65157 Beta virt. eigenvalues -- 4.66049 4.66792 4.67718 4.68852 4.71499 Beta virt. eigenvalues -- 4.72871 4.73131 4.75375 4.75885 4.76068 Beta virt. eigenvalues -- 4.77364 4.80009 4.80538 4.82165 4.83128 Beta virt. eigenvalues -- 4.85138 4.86844 4.89072 4.89420 4.90959 Beta virt. eigenvalues -- 4.93417 4.94169 4.95886 4.96318 4.99941 Beta virt. eigenvalues -- 5.01345 5.03574 5.04924 5.05951 5.06388 Beta virt. eigenvalues -- 5.08625 5.09731 5.10280 5.11953 5.13305 Beta virt. eigenvalues -- 5.14220 5.16155 5.17043 5.18403 5.19275 Beta virt. eigenvalues -- 5.20764 5.22234 5.23577 5.24699 5.26243 Beta virt. eigenvalues -- 5.27216 5.28060 5.30498 5.32069 5.32770 Beta virt. eigenvalues -- 5.35644 5.37126 5.37795 5.39893 5.43077 Beta virt. eigenvalues -- 5.45202 5.47627 5.47958 5.49324 5.51787 Beta virt. eigenvalues -- 5.53069 5.55309 5.56320 5.58650 5.59945 Beta virt. eigenvalues -- 5.62952 5.63926 5.67526 5.73607 5.76316 Beta virt. eigenvalues -- 5.77962 5.81049 5.82087 5.85687 5.86177 Beta virt. eigenvalues -- 5.88413 5.90745 5.91409 5.93269 5.95518 Beta virt. eigenvalues -- 5.97703 6.01747 6.02696 6.03494 6.05681 Beta virt. eigenvalues -- 6.10051 6.10753 6.14011 6.27945 6.28823 Beta virt. eigenvalues -- 6.32016 6.33809 6.38925 6.42655 6.46739 Beta virt. eigenvalues -- 6.49929 6.53112 6.55028 6.56607 6.60766 Beta virt. eigenvalues -- 6.63237 6.64869 6.66730 6.67555 6.68210 Beta virt. eigenvalues -- 6.69684 6.72436 6.75599 6.78021 6.80969 Beta virt. eigenvalues -- 6.87519 6.88439 6.93500 7.00335 7.02210 Beta virt. eigenvalues -- 7.05610 7.07909 7.12489 7.16693 7.20609 Beta virt. eigenvalues -- 7.23225 7.25900 7.30351 7.36512 7.41740 Beta virt. eigenvalues -- 7.49040 7.53121 7.61400 7.82664 7.89089 Beta virt. eigenvalues -- 7.99095 8.28240 8.38967 13.50464 15.51595 Beta virt. eigenvalues -- 16.22504 17.37467 17.52412 17.71896 17.99327 Beta virt. eigenvalues -- 18.56349 19.55740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.386563 0.457693 -0.004542 -0.001444 -0.078270 0.008711 2 C 0.457693 7.310501 0.536471 0.437309 -0.697537 -0.168737 3 H -0.004542 0.536471 0.404117 0.001442 -0.107418 -0.039404 4 H -0.001444 0.437309 0.001442 0.381682 0.007511 -0.019983 5 C -0.078270 -0.697537 -0.107418 0.007511 7.410078 -0.747011 6 C 0.008711 -0.168737 -0.039404 -0.019983 -0.747011 6.854371 7 H -0.013639 -0.185551 -0.042153 -0.004564 -0.257628 0.497245 8 H -0.000555 -0.037207 -0.001330 -0.016939 -0.031289 0.235594 9 C 0.001077 -0.004731 0.000500 0.005983 0.163468 -0.106168 10 H -0.000369 -0.001335 0.000435 0.000245 0.080585 -0.074980 11 C 0.000072 -0.002889 -0.000378 0.001361 -0.067502 0.062550 12 H 0.000079 -0.001262 -0.000014 -0.000207 0.004202 -0.006436 13 H -0.000041 0.000435 -0.000020 0.000145 -0.002363 -0.002252 14 H 0.000036 0.002399 0.000021 0.000497 -0.008892 -0.002044 15 C -0.057229 -0.184941 -0.000744 -0.028844 -0.815839 0.041046 16 H -0.008471 -0.087650 -0.004594 -0.009206 -0.129622 0.027383 17 H -0.000940 -0.025953 -0.002325 -0.001852 0.038503 0.010230 18 H -0.004546 0.027927 0.002296 0.002170 -0.126234 -0.045852 19 O -0.002730 0.112087 0.033671 -0.001987 -0.413352 0.050088 20 O 0.012235 0.068861 0.008021 0.001114 -0.266274 0.008357 21 O 0.000753 0.001624 0.000585 -0.001286 0.013237 0.043679 22 H -0.000096 -0.003707 0.000048 -0.000735 0.011704 0.018652 7 8 9 10 11 12 1 H -0.013639 -0.000555 0.001077 -0.000369 0.000072 0.000079 2 C -0.185551 -0.037207 -0.004731 -0.001335 -0.002889 -0.001262 3 H -0.042153 -0.001330 0.000500 0.000435 -0.000378 -0.000014 4 H -0.004564 -0.016939 0.005983 0.000245 0.001361 -0.000207 5 C -0.257628 -0.031289 0.163468 0.080585 -0.067502 0.004202 6 C 0.497245 0.235594 -0.106168 -0.074980 0.062550 -0.006436 7 H 0.731845 -0.044965 -0.033354 -0.004900 -0.034337 -0.005822 8 H -0.044965 0.527777 -0.033894 0.012524 -0.058770 0.001105 9 C -0.033354 -0.033894 5.631158 0.392342 -0.281918 -0.010171 10 H -0.004900 0.012524 0.392342 0.527244 -0.211916 -0.004239 11 C -0.034337 -0.058770 -0.281918 -0.211916 6.590338 0.415871 12 H -0.005822 0.001105 -0.010171 -0.004239 0.415871 0.336246 13 H 0.004453 -0.005435 -0.050231 -0.016955 0.457699 0.000549 14 H -0.009518 -0.013967 -0.037661 -0.010650 0.407392 0.005094 15 C 0.087217 0.014180 -0.044223 -0.018479 -0.011065 -0.000977 16 H 0.008554 0.002864 -0.002423 -0.002137 -0.000050 -0.000043 17 H 0.007063 -0.006311 -0.000635 -0.002868 0.002267 0.000054 18 H 0.003395 0.003579 0.003813 0.000551 -0.006727 -0.000582 19 O -0.001372 0.002671 0.010340 -0.051370 0.012230 -0.000681 20 O -0.006812 -0.004629 -0.008145 0.010915 -0.001618 0.000401 21 O -0.010148 0.018032 -0.212489 -0.111946 0.063500 -0.002295 22 H 0.001319 -0.007282 -0.025078 0.001578 0.012493 0.001145 13 14 15 16 17 18 1 H -0.000041 0.000036 -0.057229 -0.008471 -0.000940 -0.004546 2 C 0.000435 0.002399 -0.184941 -0.087650 -0.025953 0.027927 3 H -0.000020 0.000021 -0.000744 -0.004594 -0.002325 0.002296 4 H 0.000145 0.000497 -0.028844 -0.009206 -0.001852 0.002170 5 C -0.002363 -0.008892 -0.815839 -0.129622 0.038503 -0.126234 6 C -0.002252 -0.002044 0.041046 0.027383 0.010230 -0.045852 7 H 0.004453 -0.009518 0.087217 0.008554 0.007063 0.003395 8 H -0.005435 -0.013967 0.014180 0.002864 -0.006311 0.003579 9 C -0.050231 -0.037661 -0.044223 -0.002423 -0.000635 0.003813 10 H -0.016955 -0.010650 -0.018479 -0.002137 -0.002868 0.000551 11 C 0.457699 0.407392 -0.011065 -0.000050 0.002267 -0.006727 12 H 0.000549 0.005094 -0.000977 -0.000043 0.000054 -0.000582 13 H 0.352984 0.002360 0.001191 -0.000023 0.000176 0.000379 14 H 0.002360 0.371271 0.001966 0.000008 -0.000050 -0.000191 15 C 0.001191 0.001966 6.973491 0.516996 0.347753 0.448396 16 H -0.000023 0.000008 0.516996 0.436855 -0.013926 -0.004117 17 H 0.000176 -0.000050 0.347753 -0.013926 0.374814 -0.022221 18 H 0.000379 -0.000191 0.448396 -0.004117 -0.022221 0.411489 19 O 0.000741 0.000647 0.108378 -0.002679 -0.001651 0.035119 20 O -0.000306 -0.000068 0.044676 0.017494 0.000859 -0.001163 21 O 0.003218 0.010465 -0.031962 0.000233 -0.004407 0.013851 22 H 0.005931 0.006491 0.007330 0.000988 0.000627 -0.005347 19 20 21 22 1 H -0.002730 0.012235 0.000753 -0.000096 2 C 0.112087 0.068861 0.001624 -0.003707 3 H 0.033671 0.008021 0.000585 0.000048 4 H -0.001987 0.001114 -0.001286 -0.000735 5 C -0.413352 -0.266274 0.013237 0.011704 6 C 0.050088 0.008357 0.043679 0.018652 7 H -0.001372 -0.006812 -0.010148 0.001319 8 H 0.002671 -0.004629 0.018032 -0.007282 9 C 0.010340 -0.008145 -0.212489 -0.025078 10 H -0.051370 0.010915 -0.111946 0.001578 11 C 0.012230 -0.001618 0.063500 0.012493 12 H -0.000681 0.000401 -0.002295 0.001145 13 H 0.000741 -0.000306 0.003218 0.005931 14 H 0.000647 -0.000068 0.010465 0.006491 15 C 0.108378 0.044676 -0.031962 0.007330 16 H -0.002679 0.017494 0.000233 0.000988 17 H -0.001651 0.000859 -0.004407 0.000627 18 H 0.035119 -0.001163 0.013851 -0.005347 19 O 8.654977 -0.244421 -0.001526 -0.000289 20 O -0.244421 8.805914 0.001435 0.000098 21 O -0.001526 0.001435 8.727254 0.165115 22 H -0.000289 0.000098 0.165115 0.713200 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001805 -0.001327 -0.002457 0.003138 0.003747 -0.006563 2 C -0.001327 -0.015642 -0.021904 0.020880 0.097249 -0.075806 3 H -0.002457 -0.021904 0.001233 -0.000217 0.013432 0.004672 4 H 0.003138 0.020880 -0.000217 -0.000410 -0.006284 -0.008023 5 C 0.003747 0.097249 0.013432 -0.006284 -0.006439 -0.107229 6 C -0.006563 -0.075806 0.004672 -0.008023 -0.107229 0.161764 7 H 0.000132 0.004054 0.003279 -0.003795 -0.082136 0.047010 8 H -0.000580 -0.006729 0.000865 -0.001437 -0.005425 -0.000636 9 C 0.000816 0.008842 -0.000980 0.001322 0.000761 -0.031987 10 H -0.000010 -0.002375 -0.000250 -0.000004 -0.006962 0.001735 11 C -0.000014 0.000904 0.000200 0.000099 0.006978 0.003070 12 H 0.000007 0.000360 0.000078 0.000017 0.000920 -0.000833 13 H 0.000011 -0.000011 -0.000013 -0.000016 -0.000196 0.001020 14 H -0.000031 -0.000364 -0.000028 0.000041 0.001702 -0.000764 15 C 0.004274 0.031048 0.003655 -0.004163 0.042223 0.006212 16 H 0.000315 0.000290 0.000680 -0.001544 -0.001358 0.006798 17 H -0.001286 -0.011953 -0.000132 -0.000558 -0.007704 0.006688 18 H 0.000811 0.011146 -0.000024 0.000867 0.006372 -0.013115 19 O -0.005840 -0.055167 0.000451 -0.000706 0.053037 0.019132 20 O 0.003706 0.012704 -0.003279 0.001744 -0.015802 -0.000614 21 O 0.000040 0.000900 0.000089 0.000004 0.000882 0.001613 22 H -0.000018 0.000115 -0.000004 0.000054 -0.000035 -0.000546 7 8 9 10 11 12 1 H 0.000132 -0.000580 0.000816 -0.000010 -0.000014 0.000007 2 C 0.004054 -0.006729 0.008842 -0.002375 0.000904 0.000360 3 H 0.003279 0.000865 -0.000980 -0.000250 0.000200 0.000078 4 H -0.003795 -0.001437 0.001322 -0.000004 0.000099 0.000017 5 C -0.082136 -0.005425 0.000761 -0.006962 0.006978 0.000920 6 C 0.047010 -0.000636 -0.031987 0.001735 0.003070 -0.000833 7 H 0.041707 0.000522 0.006524 0.009229 -0.016361 -0.002008 8 H 0.000522 0.009486 -0.002511 -0.003396 0.004914 -0.000094 9 C 0.006524 -0.002511 0.033201 -0.002177 -0.014539 -0.000962 10 H 0.009229 -0.003396 -0.002177 0.001578 -0.002887 0.000204 11 C -0.016361 0.004914 -0.014539 -0.002887 0.014655 0.001350 12 H -0.002008 -0.000094 -0.000962 0.000204 0.001350 0.000635 13 H 0.000574 0.000121 0.001400 0.000484 -0.002693 -0.000363 14 H -0.002589 0.000764 -0.002468 -0.000842 0.003516 0.000510 15 C -0.007996 0.002705 -0.003238 0.004041 0.000042 -0.000160 16 H 0.000304 0.000444 -0.002300 0.000253 0.000003 0.000000 17 H 0.001986 0.000432 -0.002127 0.000343 -0.000280 -0.000016 18 H -0.004129 0.000749 0.007544 -0.000894 0.000302 -0.000014 19 O 0.008117 0.002928 0.007261 -0.000368 0.000498 0.000188 20 O -0.001114 -0.001162 -0.003361 0.001320 -0.000230 -0.000053 21 O -0.000445 -0.000847 -0.001472 0.001241 0.000109 0.000020 22 H 0.000176 -0.000613 0.000775 -0.000413 0.000067 0.000015 13 14 15 16 17 18 1 H 0.000011 -0.000031 0.004274 0.000315 -0.001286 0.000811 2 C -0.000011 -0.000364 0.031048 0.000290 -0.011953 0.011146 3 H -0.000013 -0.000028 0.003655 0.000680 -0.000132 -0.000024 4 H -0.000016 0.000041 -0.004163 -0.001544 -0.000558 0.000867 5 C -0.000196 0.001702 0.042223 -0.001358 -0.007704 0.006372 6 C 0.001020 -0.000764 0.006212 0.006798 0.006688 -0.013115 7 H 0.000574 -0.002589 -0.007996 0.000304 0.001986 -0.004129 8 H 0.000121 0.000764 0.002705 0.000444 0.000432 0.000749 9 C 0.001400 -0.002468 -0.003238 -0.002300 -0.002127 0.007544 10 H 0.000484 -0.000842 0.004041 0.000253 0.000343 -0.000894 11 C -0.002693 0.003516 0.000042 0.000003 -0.000280 0.000302 12 H -0.000363 0.000510 -0.000160 0.000000 -0.000016 -0.000014 13 H 0.000260 -0.000494 -0.000034 -0.000012 0.000002 -0.000040 14 H -0.000494 0.000548 0.000296 0.000025 -0.000052 0.000120 15 C -0.000034 0.000296 -0.044124 -0.004519 0.014467 -0.016479 16 H -0.000012 0.000025 -0.004519 0.001491 0.006843 -0.008878 17 H 0.000002 -0.000052 0.014467 0.006843 -0.003326 -0.004115 18 H -0.000040 0.000120 -0.016479 -0.008878 -0.004115 0.018786 19 O -0.000103 0.000075 -0.031005 -0.007468 -0.001072 0.011953 20 O 0.000011 -0.000013 0.003727 0.006356 0.001973 -0.009549 21 O 0.000028 0.000145 -0.001316 -0.000164 0.000629 -0.001041 22 H 0.000100 -0.000083 0.000090 -0.000059 -0.000038 0.000512 19 20 21 22 1 H -0.005840 0.003706 0.000040 -0.000018 2 C -0.055167 0.012704 0.000900 0.000115 3 H 0.000451 -0.003279 0.000089 -0.000004 4 H -0.000706 0.001744 0.000004 0.000054 5 C 0.053037 -0.015802 0.000882 -0.000035 6 C 0.019132 -0.000614 0.001613 -0.000546 7 H 0.008117 -0.001114 -0.000445 0.000176 8 H 0.002928 -0.001162 -0.000847 -0.000613 9 C 0.007261 -0.003361 -0.001472 0.000775 10 H -0.000368 0.001320 0.001241 -0.000413 11 C 0.000498 -0.000230 0.000109 0.000067 12 H 0.000188 -0.000053 0.000020 0.000015 13 H -0.000103 0.000011 0.000028 0.000100 14 H 0.000075 -0.000013 0.000145 -0.000083 15 C -0.031005 0.003727 -0.001316 0.000090 16 H -0.007468 0.006356 -0.000164 -0.000059 17 H -0.001072 0.001973 0.000629 -0.000038 18 H 0.011953 -0.009549 -0.001041 0.000512 19 O 0.449065 -0.164565 -0.000570 0.000175 20 O -0.164565 0.883835 0.000041 -0.000037 21 O -0.000570 0.000041 0.000523 -0.000158 22 H 0.000175 -0.000037 -0.000158 -0.000050 Mulliken charges and spin densities: 1 2 1 H 0.305653 -0.002934 2 C -1.553805 -0.002787 3 H 0.215315 -0.000654 4 H 0.247588 0.001008 5 C 2.019943 -0.012267 6 C -0.645039 0.013598 7 H 0.313673 0.003041 8 H 0.444249 0.000502 9 C 0.642440 0.000323 10 H 0.485729 -0.000149 11 C -1.348603 -0.000298 12 H 0.267983 -0.000198 13 H 0.247366 0.000037 14 H 0.274393 0.000012 15 C -1.398317 -0.000253 16 H 0.253566 -0.002499 17 H 0.300794 0.000704 18 H 0.264015 0.000884 19 O -0.298890 0.286016 20 O -0.446945 0.715637 21 O -0.686923 0.000251 22 H 0.095816 0.000027 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.785250 -0.005368 5 C 2.019943 -0.012267 6 C 0.112883 0.017142 9 C 1.128169 0.000173 11 C -0.558861 -0.000447 15 C -0.579942 -0.001165 19 O -0.298890 0.286016 20 O -0.446945 0.715637 21 O -0.591107 0.000278 Electronic spatial extent (au): = 1454.1993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9637 Y= 0.8090 Z= 3.1431 Tot= 3.7933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4726 YY= -56.6669 ZZ= -57.0402 XY= 3.6900 XZ= 0.4951 YZ= 0.8134 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4127 YY= 0.3930 ZZ= 0.0197 XY= 3.6900 XZ= 0.4951 YZ= 0.8134 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.4693 YYY= 0.1852 ZZZ= -6.2524 XYY= -2.9997 XXY= 6.9234 XXZ= 12.4152 XZZ= -0.1763 YZZ= 0.7735 YYZ= 4.1375 XYZ= -10.2496 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1189.4925 YYYY= -350.3347 ZZZZ= -315.0001 XXXY= -19.3467 XXXZ= -6.7549 YYYX= -22.8343 YYYZ= 5.9644 ZZZX= -5.6304 ZZZY= 4.8958 XXYY= -256.4741 XXZZ= -262.7625 YYZZ= -112.8532 XXYZ= 7.9033 YYXZ= -5.7772 ZZXY= -0.0778 N-N= 5.010189409292D+02 E-N=-2.082056012155D+03 KE= 4.590027302593D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00016 -0.69640 -0.24849 -0.23229 2 C(13) 0.00281 3.16147 1.12809 1.05455 3 H(1) -0.00022 -0.96585 -0.34464 -0.32217 4 H(1) -0.00036 -1.62060 -0.57827 -0.54057 5 C(13) -0.00879 -9.88438 -3.52699 -3.29707 6 C(13) -0.00101 -1.13710 -0.40575 -0.37930 7 H(1) -0.00010 -0.46008 -0.16417 -0.15346 8 H(1) -0.00039 -1.74915 -0.62414 -0.58345 9 C(13) 0.00024 0.27517 0.09819 0.09179 10 H(1) 0.00012 0.54768 0.19542 0.18269 11 C(13) 0.00009 0.09907 0.03535 0.03305 12 H(1) 0.00000 -0.00709 -0.00253 -0.00237 13 H(1) 0.00001 0.02430 0.00867 0.00811 14 H(1) 0.00003 0.12697 0.04530 0.04235 15 C(13) 0.00220 2.47742 0.88401 0.82638 16 H(1) -0.00009 -0.40661 -0.14509 -0.13563 17 H(1) -0.00042 -1.88691 -0.67330 -0.62941 18 H(1) -0.00023 -1.03942 -0.37089 -0.34671 19 O(17) 0.03945 -23.91190 -8.53236 -7.97615 20 O(17) 0.03884 -23.54482 -8.40138 -7.85371 21 O(17) 0.00036 -0.21528 -0.07682 -0.07181 22 H(1) 0.00002 0.07399 0.02640 0.02468 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004554 -0.003442 0.007996 2 Atom 0.002542 -0.010662 0.008120 3 Atom -0.005117 -0.004871 0.009987 4 Atom -0.002649 -0.000576 0.003225 5 Atom -0.003362 0.001456 0.001906 6 Atom 0.002729 -0.003043 0.000315 7 Atom 0.002902 -0.004837 0.001935 8 Atom 0.000748 -0.001439 0.000691 9 Atom 0.005131 -0.003152 -0.001979 10 Atom 0.009453 -0.004985 -0.004468 11 Atom 0.002438 -0.001321 -0.001117 12 Atom 0.002177 -0.001067 -0.001110 13 Atom 0.001722 -0.000869 -0.000853 14 Atom 0.001349 -0.000859 -0.000490 15 Atom -0.008564 0.017721 -0.009156 16 Atom -0.006133 0.013655 -0.007522 17 Atom -0.002292 0.004006 -0.001714 18 Atom -0.001084 0.005773 -0.004690 19 Atom -0.511175 -0.099982 0.611157 20 Atom -0.891678 -0.220398 1.112077 21 Atom 0.002552 -0.000653 -0.001899 22 Atom 0.001244 -0.000338 -0.000906 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003253 0.004331 0.008956 2 Atom 0.002772 0.010811 0.008925 3 Atom -0.000065 0.000287 -0.000064 4 Atom -0.000589 -0.000522 0.004390 5 Atom -0.004843 -0.005319 0.007699 6 Atom -0.003496 -0.006284 0.002060 7 Atom 0.000641 -0.007030 -0.000793 8 Atom -0.001794 -0.003013 0.001555 9 Atom -0.002087 -0.002431 0.000769 10 Atom -0.001461 0.001465 -0.000119 11 Atom 0.000193 -0.000907 -0.000110 12 Atom 0.000987 -0.000931 -0.000289 13 Atom 0.000053 -0.000141 -0.000009 14 Atom -0.000104 -0.000904 0.000032 15 Atom 0.001320 -0.004832 -0.003459 16 Atom -0.000807 -0.000855 0.003269 17 Atom -0.002327 -0.001410 0.002887 18 Atom -0.006551 0.001133 -0.001817 19 Atom -0.504520 0.701378 -0.951027 20 Atom -0.900620 1.304013 -1.823734 21 Atom -0.002405 -0.000127 0.000088 22 Atom -0.001265 -0.000584 0.000316 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0086 -4.573 -1.632 -1.526 -0.2762 0.8738 -0.4002 1 H(1) Bbb -0.0058 -3.121 -1.113 -1.041 0.9217 0.1229 -0.3678 Bcc 0.0144 7.694 2.745 2.566 0.2723 0.4704 0.8394 Baa -0.0144 -1.932 -0.689 -0.644 0.1163 0.9029 -0.4138 2 C(13) Bbb -0.0047 -0.632 -0.226 -0.211 0.8224 -0.3211 -0.4695 Bcc 0.0191 2.564 0.915 0.855 0.5568 0.2857 0.7800 Baa -0.0051 -2.741 -0.978 -0.914 0.9727 0.2315 -0.0175 3 H(1) Bbb -0.0049 -2.591 -0.924 -0.864 -0.2314 0.9728 0.0086 Bcc 0.0100 5.332 1.903 1.778 0.0190 -0.0044 0.9998 Baa -0.0035 -1.874 -0.669 -0.625 0.2483 0.8203 -0.5153 4 H(1) Bbb -0.0027 -1.420 -0.507 -0.474 0.9649 -0.1623 0.2066 Bcc 0.0062 3.294 1.175 1.099 -0.0859 0.5485 0.8318 Baa -0.0067 -0.894 -0.319 -0.298 0.8672 0.0473 0.4957 5 C(13) Bbb -0.0060 -0.799 -0.285 -0.266 0.2820 0.7738 -0.5672 Bcc 0.0126 1.693 0.604 0.565 -0.4104 0.6317 0.6577 Baa -0.0053 -0.708 -0.253 -0.236 0.6554 0.5248 0.5432 6 C(13) Bbb -0.0040 -0.531 -0.189 -0.177 -0.1431 0.7924 -0.5930 Bcc 0.0092 1.239 0.442 0.413 0.7416 -0.3110 -0.5945 Baa -0.0050 -2.650 -0.946 -0.884 0.2161 0.9204 0.3259 7 H(1) Bbb -0.0046 -2.438 -0.870 -0.813 0.6498 -0.3847 0.6555 Bcc 0.0095 5.088 1.815 1.697 0.7287 0.0701 -0.6812 Baa -0.0025 -1.322 -0.472 -0.441 0.6371 0.7300 0.2474 8 H(1) Bbb -0.0022 -1.161 -0.414 -0.387 0.3848 -0.5793 0.7186 Bcc 0.0047 2.483 0.886 0.828 0.6679 -0.3626 -0.6500 Baa -0.0037 -0.494 -0.176 -0.165 0.1789 0.9670 -0.1814 9 C(13) Bbb -0.0027 -0.365 -0.130 -0.122 0.3220 0.1166 0.9395 Bcc 0.0064 0.859 0.306 0.286 0.9297 -0.2265 -0.2905 Baa -0.0051 -2.739 -0.977 -0.913 0.1049 0.9930 -0.0538 10 H(1) Bbb -0.0046 -2.464 -0.879 -0.822 -0.0968 0.0641 0.9932 Bcc 0.0098 5.203 1.856 1.735 0.9898 -0.0990 0.1028 Baa -0.0014 -0.187 -0.067 -0.062 0.1317 0.6974 0.7045 11 C(13) Bbb -0.0013 -0.171 -0.061 -0.057 -0.2010 0.7147 -0.6699 Bcc 0.0027 0.358 0.128 0.119 0.9707 0.0534 -0.2343 Baa -0.0014 -0.735 -0.262 -0.245 0.0291 0.6282 0.7775 12 H(1) Bbb -0.0013 -0.707 -0.252 -0.236 -0.3601 0.7322 -0.5781 Bcc 0.0027 1.442 0.515 0.481 0.9325 0.2632 -0.2475 Baa -0.0009 -0.466 -0.166 -0.155 0.0072 0.8852 0.4652 13 H(1) Bbb -0.0009 -0.457 -0.163 -0.153 0.0579 -0.4648 0.8835 Bcc 0.0017 0.924 0.330 0.308 0.9983 0.0206 -0.0546 Baa -0.0009 -0.465 -0.166 -0.155 0.2773 0.7550 0.5942 14 H(1) Bbb -0.0009 -0.455 -0.162 -0.152 0.2607 -0.6544 0.7098 Bcc 0.0017 0.920 0.328 0.307 0.9247 -0.0419 -0.3783 Baa -0.0138 -1.850 -0.660 -0.617 0.6709 0.0531 0.7397 15 C(13) Bbb -0.0045 -0.605 -0.216 -0.202 0.7379 -0.1463 -0.6588 Bcc 0.0183 2.456 0.876 0.819 0.0732 0.9878 -0.1373 Baa -0.0083 -4.411 -1.574 -1.471 0.3269 -0.1276 0.9364 16 H(1) Bbb -0.0059 -3.161 -1.128 -1.054 0.9439 0.0919 -0.3171 Bcc 0.0142 7.571 2.702 2.526 -0.0456 0.9876 0.1505 Baa -0.0034 -1.836 -0.655 -0.613 0.7679 -0.0084 0.6405 17 H(1) Bbb -0.0026 -1.406 -0.502 -0.469 -0.5624 -0.4875 0.6678 Bcc 0.0061 3.242 1.157 1.081 -0.3066 0.8731 0.3791 Baa -0.0051 -2.701 -0.964 -0.901 0.8088 0.4199 -0.4117 18 H(1) Bbb -0.0050 -2.661 -0.950 -0.888 0.2881 0.3273 0.8999 Bcc 0.0100 5.362 1.913 1.789 -0.5127 0.8465 -0.1437 Baa -0.8630 62.446 22.282 20.830 0.9189 0.3199 -0.2308 19 O(17) Bbb -0.7579 54.844 19.570 18.294 -0.1208 0.7852 0.6073 Bcc 1.6209 -117.290 -41.852 -39.124 0.3755 -0.5302 0.7602 Baa -1.5343 111.021 39.615 37.033 0.9049 0.0312 -0.4244 20 O(17) Bbb -1.4939 108.095 38.571 36.057 0.2015 0.8470 0.4919 Bcc 3.0282 -219.116 -78.186 -73.089 0.3748 -0.5307 0.7602 Baa -0.0019 0.141 0.050 0.047 0.4302 0.8243 -0.3680 21 O(17) Bbb -0.0019 0.137 0.049 0.046 0.1957 0.3128 0.9294 Bcc 0.0038 -0.278 -0.099 -0.093 0.8813 -0.4719 -0.0267 Baa -0.0011 -0.563 -0.201 -0.188 0.3529 0.2221 0.9089 22 H(1) Bbb -0.0010 -0.553 -0.197 -0.184 0.3817 0.8527 -0.3566 Bcc 0.0021 1.117 0.398 0.372 0.8542 -0.4728 -0.2162 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003625541 -0.000298771 0.000593464 2 6 -0.001129967 0.000269340 -0.000492291 3 1 -0.000236854 0.003199932 -0.002193105 4 1 0.000241920 -0.002544239 -0.002928253 5 6 0.001832963 -0.004056270 -0.003771155 6 6 0.000255495 0.000346830 -0.000405353 7 1 -0.000097855 0.003206596 -0.001778174 8 1 0.000852520 -0.001888126 -0.003021725 9 6 -0.001307579 0.004837516 -0.000187001 10 1 -0.000628094 0.000709211 0.002961734 11 6 0.000616188 0.000206169 0.000098904 12 1 -0.000427196 0.004070564 -0.000573352 13 1 0.003195132 0.000083903 0.002519682 14 1 0.002015848 -0.000660057 -0.003414831 15 6 -0.000383046 -0.000811986 0.001106997 16 1 -0.003265989 -0.001022779 0.001406249 17 1 0.000738215 -0.003271551 -0.001785387 18 1 0.001966676 -0.000900812 0.002807980 19 8 0.015875974 0.007086385 -0.002845623 20 8 -0.019243224 0.000005909 0.009447361 21 8 -0.004092243 -0.003274226 0.011380931 22 1 0.006846659 -0.005293538 -0.008927051 ------------------------------------------------------------------- Cartesian Forces: Max 0.019243224 RMS 0.004465225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021374121 RMS 0.003378404 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00262 0.00299 0.00367 0.00378 Eigenvalues --- 0.00414 0.01207 0.03032 0.03674 0.04030 Eigenvalues --- 0.04656 0.04664 0.05524 0.05537 0.05563 Eigenvalues --- 0.05602 0.05712 0.05797 0.06106 0.07038 Eigenvalues --- 0.07381 0.09042 0.12711 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16158 0.17019 Eigenvalues --- 0.17026 0.20226 0.22000 0.25000 0.28413 Eigenvalues --- 0.28687 0.29406 0.29486 0.29738 0.31829 Eigenvalues --- 0.33701 0.33747 0.33904 0.34100 0.34146 Eigenvalues --- 0.34167 0.34187 0.34243 0.34289 0.34375 Eigenvalues --- 0.34389 0.34603 0.40052 0.53126 0.62102 RFO step: Lambda=-3.16041287D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03085748 RMS(Int)= 0.00018151 Iteration 2 RMS(Cart)= 0.00026743 RMS(Int)= 0.00001075 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06679 -0.00362 0.00000 -0.01043 -0.01043 2.05636 R2 2.07049 -0.00383 0.00000 -0.01112 -0.01112 2.05937 R3 2.07084 -0.00383 0.00000 -0.01111 -0.01111 2.05973 R4 2.89001 -0.00693 0.00000 -0.02325 -0.02325 2.86675 R5 2.90660 -0.00763 0.00000 -0.02632 -0.02632 2.88028 R6 2.88489 -0.00702 0.00000 -0.02335 -0.02335 2.86154 R7 2.84457 -0.01017 0.00000 -0.03165 -0.03165 2.81292 R8 2.07492 -0.00365 0.00000 -0.01066 -0.01066 2.06426 R9 2.07758 -0.00363 0.00000 -0.01067 -0.01067 2.06692 R10 2.91243 -0.00717 0.00000 -0.02495 -0.02495 2.88748 R11 2.06844 -0.00303 0.00000 -0.00877 -0.00877 2.05968 R12 2.89163 -0.00666 0.00000 -0.02241 -0.02241 2.86922 R13 2.71482 -0.00932 0.00000 -0.02309 -0.02309 2.69173 R14 2.07161 -0.00408 0.00000 -0.01186 -0.01186 2.05975 R15 2.06921 -0.00404 0.00000 -0.01170 -0.01170 2.05751 R16 2.07838 -0.00393 0.00000 -0.01156 -0.01156 2.06683 R17 2.06702 -0.00365 0.00000 -0.01051 -0.01051 2.05651 R18 2.07015 -0.00374 0.00000 -0.01083 -0.01083 2.05932 R19 2.06325 -0.00345 0.00000 -0.00987 -0.00987 2.05338 R20 2.49314 -0.02137 0.00000 -0.03424 -0.03424 2.45890 R21 1.83536 -0.01239 0.00000 -0.02319 -0.02319 1.81217 A1 1.89690 0.00072 0.00000 0.00458 0.00457 1.90147 A2 1.89222 0.00066 0.00000 0.00375 0.00373 1.89596 A3 1.92594 -0.00071 0.00000 -0.00439 -0.00440 1.92154 A4 1.89227 0.00068 0.00000 0.00430 0.00429 1.89656 A5 1.94002 -0.00061 0.00000 -0.00357 -0.00358 1.93644 A6 1.91550 -0.00068 0.00000 -0.00425 -0.00426 1.91123 A7 1.93765 -0.00001 0.00000 -0.00104 -0.00105 1.93660 A8 1.95344 0.00030 0.00000 0.00029 0.00028 1.95372 A9 1.87484 0.00000 0.00000 0.00288 0.00288 1.87772 A10 2.01338 -0.00054 0.00000 -0.00545 -0.00545 2.00793 A11 1.77978 0.00036 0.00000 0.00379 0.00379 1.78358 A12 1.89108 -0.00006 0.00000 0.00054 0.00054 1.89162 A13 1.87046 0.00047 0.00000 0.00297 0.00298 1.87344 A14 1.88541 0.00058 0.00000 0.00022 0.00018 1.88559 A15 2.04643 -0.00179 0.00000 -0.00963 -0.00965 2.03678 A16 1.85515 -0.00003 0.00000 0.00570 0.00570 1.86085 A17 1.89861 0.00065 0.00000 0.00445 0.00446 1.90307 A18 1.89877 0.00025 0.00000 -0.00220 -0.00223 1.89654 A19 1.90818 0.00011 0.00000 0.00085 0.00086 1.90904 A20 1.94795 -0.00083 0.00000 -0.00765 -0.00767 1.94028 A21 1.95292 -0.00007 0.00000 -0.00374 -0.00378 1.94914 A22 1.90124 0.00035 0.00000 0.00428 0.00428 1.90552 A23 1.81456 0.00031 0.00000 0.00937 0.00937 1.82394 A24 1.93364 0.00023 0.00000 -0.00162 -0.00167 1.93197 A25 1.93993 -0.00061 0.00000 -0.00364 -0.00364 1.93629 A26 1.92210 -0.00033 0.00000 -0.00164 -0.00164 1.92045 A27 1.93859 -0.00099 0.00000 -0.00651 -0.00652 1.93207 A28 1.89222 0.00058 0.00000 0.00443 0.00443 1.89665 A29 1.87912 0.00076 0.00000 0.00401 0.00399 1.88311 A30 1.89025 0.00066 0.00000 0.00389 0.00389 1.89413 A31 1.91624 -0.00056 0.00000 -0.00344 -0.00345 1.91279 A32 1.91110 -0.00066 0.00000 -0.00384 -0.00385 1.90725 A33 1.95160 -0.00088 0.00000 -0.00564 -0.00566 1.94594 A34 1.89633 0.00067 0.00000 0.00460 0.00460 1.90092 A35 1.90906 0.00072 0.00000 0.00399 0.00398 1.91304 A36 1.87841 0.00079 0.00000 0.00478 0.00477 1.88318 A37 1.98302 -0.00409 0.00000 -0.01614 -0.01614 1.96688 A38 1.89574 -0.00173 0.00000 -0.01059 -0.01059 1.88516 D1 3.00684 0.00034 0.00000 0.00643 0.00643 3.01327 D2 -0.99899 -0.00016 0.00000 -0.00169 -0.00170 -1.00068 D3 1.07472 -0.00007 0.00000 0.00095 0.00095 1.07568 D4 0.90100 0.00031 0.00000 0.00596 0.00596 0.90696 D5 -3.10482 -0.00019 0.00000 -0.00216 -0.00216 -3.10699 D6 -1.03111 -0.00010 0.00000 0.00049 0.00049 -1.03063 D7 -1.19213 0.00029 0.00000 0.00565 0.00566 -1.18648 D8 1.08523 -0.00021 0.00000 -0.00247 -0.00247 1.08276 D9 -3.12425 -0.00012 0.00000 0.00018 0.00018 -3.12407 D10 -0.99078 -0.00037 0.00000 -0.02805 -0.02805 -1.01883 D11 1.00173 0.00011 0.00000 -0.01987 -0.01987 0.98187 D12 -3.12988 -0.00037 0.00000 -0.02964 -0.02963 3.12367 D13 3.04680 -0.00030 0.00000 -0.02276 -0.02277 3.02403 D14 -1.24387 0.00018 0.00000 -0.01458 -0.01459 -1.25846 D15 0.90770 -0.00030 0.00000 -0.02435 -0.02435 0.88334 D16 1.00176 -0.00020 0.00000 -0.02322 -0.02322 0.97854 D17 2.99427 0.00028 0.00000 -0.01504 -0.01504 2.97923 D18 -1.13735 -0.00020 0.00000 -0.02481 -0.02480 -1.16215 D19 0.95580 0.00010 0.00000 -0.00440 -0.00441 0.95140 D20 -1.12478 0.00003 0.00000 -0.00561 -0.00561 -1.13038 D21 3.07811 0.00004 0.00000 -0.00550 -0.00550 3.07260 D22 -3.08960 -0.00012 0.00000 -0.01043 -0.01043 -3.10004 D23 1.11300 -0.00020 0.00000 -0.01164 -0.01163 1.10137 D24 -0.96730 -0.00019 0.00000 -0.01153 -0.01153 -0.97883 D25 -1.10827 -0.00003 0.00000 -0.00846 -0.00846 -1.11673 D26 3.09433 -0.00010 0.00000 -0.00966 -0.00966 3.08468 D27 1.01403 -0.00009 0.00000 -0.00955 -0.00955 1.00448 D28 -1.08834 -0.00011 0.00000 -0.00906 -0.00906 -1.09740 D29 -3.12683 -0.00026 0.00000 -0.01077 -0.01078 -3.13761 D30 1.02506 0.00021 0.00000 -0.00675 -0.00675 1.01831 D31 0.68127 0.00018 0.00000 0.00144 0.00143 0.68270 D32 2.78585 0.00017 0.00000 0.00246 0.00244 2.78829 D33 -1.31926 -0.00022 0.00000 -0.00837 -0.00837 -1.32763 D34 -1.44330 0.00031 0.00000 0.00077 0.00077 -1.44253 D35 0.66128 0.00029 0.00000 0.00179 0.00178 0.66306 D36 2.83935 -0.00010 0.00000 -0.00904 -0.00903 2.83032 D37 2.82601 -0.00014 0.00000 -0.00720 -0.00720 2.81882 D38 -1.35259 -0.00016 0.00000 -0.00618 -0.00618 -1.35878 D39 0.82548 -0.00055 0.00000 -0.01701 -0.01699 0.80849 D40 -1.08713 -0.00006 0.00000 -0.00291 -0.00291 -1.09004 D41 3.09870 -0.00018 0.00000 -0.00502 -0.00501 3.09369 D42 1.00469 -0.00016 0.00000 -0.00461 -0.00460 1.00008 D43 1.02150 -0.00021 0.00000 -0.00386 -0.00387 1.01763 D44 -1.07585 -0.00033 0.00000 -0.00597 -0.00597 -1.08183 D45 3.11332 -0.00031 0.00000 -0.00557 -0.00557 3.10775 D46 3.00726 0.00048 0.00000 0.00892 0.00892 3.01618 D47 0.90991 0.00036 0.00000 0.00682 0.00681 0.91672 D48 -1.18410 0.00038 0.00000 0.00722 0.00722 -1.17688 D49 -1.27389 0.00056 0.00000 0.01560 0.01560 -1.25829 D50 2.95196 0.00028 0.00000 0.01095 0.01096 2.96292 D51 0.91210 -0.00041 0.00000 0.00154 0.00153 0.91363 Item Value Threshold Converged? Maximum Force 0.021374 0.000450 NO RMS Force 0.003378 0.000300 NO Maximum Displacement 0.097332 0.001800 NO RMS Displacement 0.030801 0.001200 NO Predicted change in Energy=-1.604856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.881463 0.249251 1.110292 2 6 0 1.867557 0.110525 1.480271 3 1 0 1.806937 -0.847863 1.995462 4 1 0 1.645377 0.904478 2.193218 5 6 0 0.880128 0.171531 0.330223 6 6 0 -0.523023 -0.198867 0.796155 7 1 0 -0.470973 -1.205148 1.217977 8 1 0 -0.795057 0.470764 1.617077 9 6 0 -1.629589 -0.156387 -0.256679 10 1 0 -1.244615 -0.539490 -1.201656 11 6 0 -2.824570 -0.990291 0.169863 12 1 0 -2.550329 -2.040222 0.272204 13 1 0 -3.619663 -0.908196 -0.569427 14 1 0 -3.210241 -0.648131 1.134437 15 6 0 0.979002 1.476365 -0.431765 16 1 0 2.005830 1.632321 -0.756739 17 1 0 0.686751 2.297800 0.221979 18 1 0 0.318256 1.484748 -1.294346 19 8 0 1.206071 -0.942276 -0.601941 20 8 0 2.391690 -0.827877 -1.125702 21 8 0 -2.026863 1.179932 -0.548824 22 1 0 -2.520474 1.513528 0.202614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088179 0.000000 3 H 1.772510 1.089772 0.000000 4 H 1.769169 1.089963 1.770850 0.000000 5 C 2.149393 1.517020 2.161287 2.143261 0.000000 6 C 3.448190 2.505716 2.699675 2.805551 1.524178 7 H 3.655912 2.696018 2.433312 3.143335 2.123399 8 H 3.717888 2.690354 2.941483 2.544752 2.133489 9 C 4.731040 3.913856 4.166532 4.225261 2.598204 10 H 4.794970 4.159431 4.430421 4.686392 2.714173 11 C 5.914362 4.994499 4.980356 5.259709 3.885914 12 H 5.953859 5.059927 4.834987 5.474075 4.082064 13 H 6.813646 5.945472 6.002523 6.215999 4.714159 14 H 6.157494 5.145794 5.094441 5.206596 4.248496 15 C 2.739180 2.512157 3.461061 2.767968 1.514263 16 H 2.483026 2.709095 3.710186 3.059727 2.140701 17 H 3.130880 2.785996 3.780906 2.597324 2.137787 18 H 3.725421 3.462271 4.298846 3.776382 2.163206 19 O 2.675521 2.425192 2.667668 3.378817 1.488534 20 O 2.529774 2.818938 3.175532 3.817495 2.324512 21 O 5.264076 4.519665 5.028257 4.591298 3.200030 22 H 5.621672 4.780758 5.245661 4.657012 3.658051 6 7 8 9 10 6 C 0.000000 7 H 1.092357 0.000000 8 H 1.093766 1.752996 0.000000 9 C 1.527989 2.148698 2.144930 0.000000 10 H 2.151271 2.626070 3.027866 1.089933 0.000000 11 C 2.513107 2.585367 2.889297 1.518325 2.140220 12 H 2.788383 2.432192 3.345851 2.162479 2.475752 13 H 3.457909 3.632801 3.828934 2.150214 2.485258 14 H 2.745435 2.796576 2.705177 2.162285 3.054966 15 C 2.563253 3.466206 2.890722 3.082415 3.098528 16 H 3.487094 4.252679 3.850868 4.082377 3.934477 17 H 2.833122 3.821384 2.734979 3.408457 3.715795 18 H 2.812917 3.764330 3.277806 2.750304 2.559042 19 O 2.344588 2.488710 3.305335 2.962735 2.554948 20 O 3.547498 3.718871 4.400530 4.168547 3.648513 21 O 2.443684 3.351266 2.590636 1.424403 1.998628 22 H 2.697109 3.552832 2.462748 1.947624 2.795474 11 12 13 14 15 11 C 0.000000 12 H 1.089971 0.000000 13 H 1.088789 1.770113 0.000000 14 H 1.093718 1.765460 1.771556 0.000000 15 C 4.573128 5.031713 5.181969 4.951386 0.000000 16 H 5.573997 5.941791 6.175393 5.998700 1.088258 17 H 4.810783 5.412915 5.426780 4.969671 1.089746 18 H 4.259938 4.807106 4.664643 4.785232 1.086601 19 O 4.104151 4.010007 4.825964 4.754507 2.435230 20 O 5.377195 5.277071 6.037570 6.043357 2.790478 21 O 2.421304 3.364149 2.626350 2.752374 3.022714 22 H 2.522430 3.554556 2.769298 2.452924 3.556705 16 17 18 19 20 16 H 0.000000 17 H 1.772208 0.000000 18 H 1.777274 1.759569 0.000000 19 O 2.700393 3.383287 2.675460 0.000000 20 O 2.517458 3.806956 3.110595 1.301194 0.000000 21 O 4.063311 3.034381 2.479576 3.867616 4.887504 22 H 4.628380 3.301781 3.209378 4.534912 5.601425 21 22 21 O 0.000000 22 H 0.958957 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.880331 0.257269 1.104831 2 6 0 1.866902 0.114167 1.474448 3 1 0 1.809876 -0.845110 1.988392 4 1 0 1.641545 0.906340 2.188379 5 6 0 0.879446 0.172861 0.324302 6 6 0 -0.522352 -0.203530 0.789503 7 1 0 -0.466506 -1.210147 1.210036 8 1 0 -0.797102 0.463990 1.611240 9 6 0 -1.628889 -0.163946 -0.263474 10 1 0 -1.242280 -0.544347 -1.208875 11 6 0 -2.820729 -1.002988 0.161777 12 1 0 -2.542471 -2.051988 0.262813 13 1 0 -3.616002 -0.922997 -0.577549 14 1 0 -3.207882 -0.663558 1.126722 15 6 0 0.973436 1.479048 -0.435984 16 1 0 1.999713 1.639370 -0.760572 17 1 0 0.677914 2.298509 0.218766 18 1 0 0.312813 1.486003 -1.298672 19 8 0 1.209833 -0.938481 -0.609239 20 8 0 2.395094 -0.818848 -1.132639 21 8 0 -2.031247 1.171211 -0.553966 22 1 0 -2.526269 1.501937 0.197813 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5729577 0.9695926 0.9353210 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 506.1789989619 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 506.1641806507 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.55D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001040 0.000388 -0.001501 Ang= -0.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049270564 A.U. after 17 cycles NFock= 17 Conv=0.22D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000085722 0.000005736 0.000286339 2 6 0.000527716 0.000286811 0.000683302 3 1 0.000094613 0.000015958 0.000154356 4 1 0.000123102 -0.000126534 -0.000002156 5 6 -0.000359675 -0.003315390 -0.001529306 6 6 0.000077062 0.000367132 0.000783353 7 1 0.000042309 0.000100123 0.000114603 8 1 -0.000290777 -0.000262148 0.000151903 9 6 -0.000814516 0.002148957 -0.000173767 10 1 0.000175881 -0.000395284 -0.000122406 11 6 -0.000547998 -0.000927758 -0.000613673 12 1 -0.000221849 0.000009014 0.000055260 13 1 -0.000233686 -0.000159158 0.000153271 14 1 0.000043589 0.000039714 0.000029866 15 6 0.000215563 0.001137178 -0.000027497 16 1 -0.000178388 0.000244087 -0.000015941 17 1 -0.000114197 -0.000014284 -0.000360518 18 1 0.000266772 0.000326904 -0.000103472 19 8 0.005068701 0.003095716 -0.000295434 20 8 -0.003531905 -0.002021474 0.000469336 21 8 -0.000575107 -0.001142693 0.000889315 22 1 0.000147066 0.000587393 -0.000526733 ------------------------------------------------------------------- Cartesian Forces: Max 0.005068701 RMS 0.001098121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004870659 RMS 0.000740146 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.53D-03 DEPred=-1.60D-03 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 5.0454D-01 3.7607D-01 Trust test= 9.51D-01 RLast= 1.25D-01 DXMaxT set to 3.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00263 0.00299 0.00367 0.00378 Eigenvalues --- 0.00413 0.01206 0.03097 0.03692 0.04145 Eigenvalues --- 0.04667 0.04702 0.05572 0.05590 0.05603 Eigenvalues --- 0.05635 0.05757 0.05836 0.06095 0.07006 Eigenvalues --- 0.07319 0.08937 0.12626 0.15956 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16141 0.16243 0.16874 Eigenvalues --- 0.16974 0.20170 0.22080 0.24734 0.28508 Eigenvalues --- 0.28948 0.29441 0.29635 0.30715 0.32848 Eigenvalues --- 0.33721 0.33809 0.33948 0.34115 0.34147 Eigenvalues --- 0.34174 0.34205 0.34260 0.34344 0.34382 Eigenvalues --- 0.34578 0.36192 0.39867 0.52373 0.58168 RFO step: Lambda=-2.70046605D-04 EMin= 2.29477353D-03 Quartic linear search produced a step of -0.04588. Iteration 1 RMS(Cart)= 0.03113991 RMS(Int)= 0.00036220 Iteration 2 RMS(Cart)= 0.00060363 RMS(Int)= 0.00000512 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05636 -0.00002 0.00048 -0.00136 -0.00088 2.05548 R2 2.05937 0.00005 0.00051 -0.00125 -0.00074 2.05863 R3 2.05973 -0.00012 0.00051 -0.00172 -0.00121 2.05852 R4 2.86675 0.00139 0.00107 0.00155 0.00262 2.86937 R5 2.88028 0.00216 0.00121 0.00385 0.00506 2.88534 R6 2.86154 0.00173 0.00107 0.00259 0.00366 2.86521 R7 2.81292 -0.00058 0.00145 -0.00571 -0.00426 2.80866 R8 2.06426 -0.00005 0.00049 -0.00147 -0.00098 2.06327 R9 2.06692 0.00003 0.00049 -0.00127 -0.00078 2.06614 R10 2.88748 0.00169 0.00114 0.00252 0.00366 2.89115 R11 2.05968 0.00031 0.00040 -0.00025 0.00016 2.05983 R12 2.86922 0.00122 0.00103 0.00113 0.00216 2.87138 R13 2.69173 -0.00048 0.00106 -0.00403 -0.00297 2.68876 R14 2.05975 -0.00006 0.00054 -0.00166 -0.00111 2.05864 R15 2.05751 0.00006 0.00054 -0.00132 -0.00078 2.05673 R16 2.06683 0.00002 0.00053 -0.00139 -0.00086 2.06597 R17 2.05651 -0.00013 0.00048 -0.00168 -0.00119 2.05531 R18 2.05932 -0.00020 0.00050 -0.00191 -0.00141 2.05791 R19 2.05338 -0.00008 0.00045 -0.00145 -0.00100 2.05238 R20 2.45890 -0.00358 0.00157 -0.00978 -0.00821 2.45069 R21 1.81217 -0.00029 0.00106 -0.00341 -0.00235 1.80982 A1 1.90147 -0.00023 -0.00021 -0.00034 -0.00055 1.90092 A2 1.89596 -0.00023 -0.00017 -0.00090 -0.00107 1.89489 A3 1.92154 0.00038 0.00020 0.00191 0.00211 1.92365 A4 1.89656 -0.00016 -0.00020 -0.00083 -0.00103 1.89554 A5 1.93644 0.00015 0.00016 0.00046 0.00062 1.93706 A6 1.91123 0.00007 0.00020 -0.00036 -0.00016 1.91107 A7 1.93660 -0.00029 0.00005 -0.00414 -0.00409 1.93250 A8 1.95372 -0.00015 -0.00001 -0.00304 -0.00307 1.95065 A9 1.87772 0.00006 -0.00013 0.00136 0.00124 1.87896 A10 2.00793 0.00018 0.00025 -0.00052 -0.00030 2.00763 A11 1.78358 0.00015 -0.00017 0.00409 0.00392 1.78749 A12 1.89162 0.00009 -0.00002 0.00339 0.00336 1.89499 A13 1.87344 -0.00070 -0.00014 -0.00420 -0.00433 1.86911 A14 1.88559 -0.00007 -0.00001 0.00339 0.00337 1.88896 A15 2.03678 0.00156 0.00044 0.00663 0.00707 2.04385 A16 1.86085 0.00011 -0.00026 -0.00281 -0.00307 1.85778 A17 1.90307 -0.00031 -0.00020 -0.00168 -0.00188 1.90119 A18 1.89654 -0.00068 0.00010 -0.00209 -0.00202 1.89452 A19 1.90904 -0.00026 -0.00004 -0.00342 -0.00346 1.90557 A20 1.94028 0.00031 0.00035 0.00110 0.00144 1.94172 A21 1.94914 0.00030 0.00017 0.00366 0.00383 1.95298 A22 1.90552 -0.00024 -0.00020 -0.00433 -0.00453 1.90099 A23 1.82394 0.00013 -0.00043 0.00237 0.00195 1.82588 A24 1.93197 -0.00027 0.00008 0.00038 0.00045 1.93242 A25 1.93629 0.00027 0.00017 0.00127 0.00144 1.93772 A26 1.92045 0.00043 0.00008 0.00265 0.00272 1.92317 A27 1.93207 -0.00023 0.00030 -0.00264 -0.00234 1.92973 A28 1.89665 -0.00028 -0.00020 -0.00028 -0.00049 1.89616 A29 1.88311 -0.00008 -0.00018 -0.00051 -0.00069 1.88242 A30 1.89413 -0.00013 -0.00018 -0.00056 -0.00073 1.89340 A31 1.91279 0.00024 0.00016 0.00108 0.00124 1.91402 A32 1.90725 0.00021 0.00018 0.00071 0.00088 1.90814 A33 1.94594 0.00047 0.00026 0.00199 0.00225 1.94819 A34 1.90092 -0.00021 -0.00021 -0.00054 -0.00075 1.90017 A35 1.91304 -0.00037 -0.00018 -0.00166 -0.00184 1.91120 A36 1.88318 -0.00036 -0.00022 -0.00167 -0.00189 1.88130 A37 1.96688 0.00487 0.00074 0.01652 0.01726 1.98414 A38 1.88516 0.00135 0.00049 0.00666 0.00714 1.89230 D1 3.01327 0.00009 -0.00030 0.00429 0.00399 3.01725 D2 -1.00068 -0.00004 0.00008 -0.00249 -0.00240 -1.00308 D3 1.07568 0.00002 -0.00004 0.00076 0.00072 1.07639 D4 0.90696 0.00002 -0.00027 0.00315 0.00287 0.90983 D5 -3.10699 -0.00010 0.00010 -0.00362 -0.00352 -3.11051 D6 -1.03063 -0.00004 -0.00002 -0.00038 -0.00040 -1.03103 D7 -1.18648 0.00008 -0.00026 0.00413 0.00386 -1.18262 D8 1.08276 -0.00004 0.00011 -0.00265 -0.00253 1.08023 D9 -3.12407 0.00002 -0.00001 0.00060 0.00059 -3.12348 D10 -1.01883 -0.00003 0.00129 -0.02351 -0.02222 -1.04105 D11 0.98187 -0.00029 0.00091 -0.02721 -0.02630 0.95556 D12 3.12367 -0.00014 0.00136 -0.02254 -0.02117 3.10250 D13 3.02403 0.00028 0.00104 -0.01509 -0.01404 3.00999 D14 -1.25846 0.00002 0.00067 -0.01879 -0.01812 -1.27659 D15 0.88334 0.00018 0.00112 -0.01412 -0.01299 0.87035 D16 0.97854 -0.00001 0.00107 -0.02152 -0.02046 0.95808 D17 2.97923 -0.00027 0.00069 -0.02522 -0.02454 2.95469 D18 -1.16215 -0.00012 0.00114 -0.02055 -0.01941 -1.18156 D19 0.95140 0.00006 0.00020 -0.01760 -0.01740 0.93400 D20 -1.13038 0.00004 0.00026 -0.01801 -0.01775 -1.14814 D21 3.07260 0.00006 0.00025 -0.01764 -0.01739 3.05522 D22 -3.10004 -0.00033 0.00048 -0.02663 -0.02615 -3.12619 D23 1.10137 -0.00035 0.00053 -0.02704 -0.02651 1.07486 D24 -0.97883 -0.00033 0.00053 -0.02667 -0.02614 -1.00497 D25 -1.11673 0.00002 0.00039 -0.01963 -0.01924 -1.13597 D26 3.08468 0.00000 0.00044 -0.02004 -0.01960 3.06508 D27 1.00448 0.00002 0.00044 -0.01967 -0.01923 0.98525 D28 -1.09740 -0.00001 0.00042 0.00838 0.00879 -1.08860 D29 -3.13761 0.00023 0.00049 0.01057 0.01107 -3.12654 D30 1.01831 -0.00010 0.00031 0.00746 0.00777 1.02608 D31 0.68270 -0.00013 -0.00007 -0.03690 -0.03696 0.64574 D32 2.78829 -0.00040 -0.00011 -0.04385 -0.04396 2.74433 D33 -1.32763 -0.00030 0.00038 -0.03983 -0.03944 -1.36707 D34 -1.44253 -0.00006 -0.00004 -0.03471 -0.03475 -1.47728 D35 0.66306 -0.00033 -0.00008 -0.04166 -0.04175 0.62131 D36 2.83032 -0.00023 0.00041 -0.03765 -0.03723 2.79310 D37 2.81882 0.00035 0.00033 -0.02932 -0.02899 2.78982 D38 -1.35878 0.00008 0.00028 -0.03627 -0.03599 -1.39477 D39 0.80849 0.00018 0.00078 -0.03225 -0.03147 0.77701 D40 -1.09004 0.00029 0.00013 0.00266 0.00279 -1.08725 D41 3.09369 0.00017 0.00023 0.00045 0.00068 3.09437 D42 1.00008 0.00021 0.00021 0.00112 0.00133 1.00141 D43 1.01763 0.00000 0.00018 -0.00375 -0.00357 1.01405 D44 -1.08183 -0.00011 0.00027 -0.00596 -0.00569 -1.08752 D45 3.10775 -0.00007 0.00026 -0.00530 -0.00504 3.10271 D46 3.01618 -0.00013 -0.00041 -0.00317 -0.00357 3.01261 D47 0.91672 -0.00024 -0.00031 -0.00538 -0.00569 0.91103 D48 -1.17688 -0.00021 -0.00033 -0.00471 -0.00504 -1.18192 D49 -1.25829 -0.00010 -0.00072 0.00474 0.00403 -1.25427 D50 2.96292 -0.00002 -0.00050 0.00556 0.00505 2.96797 D51 0.91363 0.00032 -0.00007 0.00913 0.00906 0.92269 Item Value Threshold Converged? Maximum Force 0.004871 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.111512 0.001800 NO RMS Displacement 0.031110 0.001200 NO Predicted change in Energy=-1.385461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.882457 0.249452 1.119372 2 6 0 1.865458 0.119327 1.482552 3 1 0 1.798035 -0.830968 2.010895 4 1 0 1.641741 0.923053 2.182978 5 6 0 0.884452 0.168528 0.324640 6 6 0 -0.524200 -0.186807 0.794454 7 1 0 -0.478772 -1.195040 1.211003 8 1 0 -0.786822 0.478242 1.621595 9 6 0 -1.641842 -0.130703 -0.248814 10 1 0 -1.256145 -0.481470 -1.206068 11 6 0 -2.818598 -1.001971 0.157285 12 1 0 -2.524861 -2.048836 0.224719 13 1 0 -3.621679 -0.912232 -0.571805 14 1 0 -3.202314 -0.697859 1.134783 15 6 0 0.993764 1.467318 -0.449998 16 1 0 2.025862 1.626461 -0.753935 17 1 0 0.682627 2.294101 0.186827 18 1 0 0.353621 1.465122 -1.327358 19 8 0 1.209725 -0.957006 -0.589910 20 8 0 2.395200 -0.879683 -1.109996 21 8 0 -2.066630 1.203777 -0.500148 22 1 0 -2.557417 1.513690 0.261624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087713 0.000000 3 H 1.771465 1.089382 0.000000 4 H 1.767589 1.089321 1.769358 0.000000 5 C 2.151783 1.518404 2.162656 2.143878 0.000000 6 C 3.449812 2.505526 2.699527 2.801979 1.526856 7 H 3.659620 2.701243 2.440539 3.150814 2.122107 8 H 3.710550 2.680064 2.923538 2.531981 2.138030 9 C 4.741912 3.919349 4.174855 4.219708 2.607787 10 H 4.803118 4.163416 4.449609 4.675047 2.710668 11 C 5.915547 4.995400 4.977792 5.263437 3.887243 12 H 5.943199 5.055489 4.833328 5.479732 4.068182 13 H 6.820071 5.949215 6.004186 6.217772 4.719838 14 H 6.158090 5.145002 5.078266 5.214493 4.255422 15 C 2.741037 2.512305 3.461931 2.765621 1.516202 16 H 2.477738 2.701676 3.706095 3.044304 2.142827 17 H 3.144755 2.794214 3.786478 2.604668 2.139576 18 H 3.722816 3.463006 4.301430 3.778300 2.166111 19 O 2.678661 2.425609 2.669491 3.377894 1.486281 20 O 2.546065 2.828418 3.177882 3.828999 2.332228 21 O 5.294057 4.535244 5.037971 4.585846 3.234331 22 H 5.650333 4.795491 5.246650 4.655468 3.695929 6 7 8 9 10 6 C 0.000000 7 H 1.091838 0.000000 8 H 1.093354 1.750244 0.000000 9 C 1.529928 2.148630 2.144832 0.000000 10 H 2.150502 2.637370 3.022746 1.090016 0.000000 11 C 2.516891 2.573399 2.909183 1.519467 2.137969 12 H 2.791844 2.426561 3.370187 2.164068 2.472535 13 H 3.462265 3.624396 3.844585 2.152873 2.486684 14 H 2.747597 2.769599 2.730348 2.161268 3.051882 15 C 2.566906 3.466329 2.905212 3.088781 3.071076 16 H 3.491170 4.253826 3.856519 4.098149 3.926750 17 H 2.824986 3.817314 2.741384 3.387124 3.660981 18 H 2.828697 3.769963 3.312230 2.773407 2.528889 19 O 2.348652 2.480115 3.307097 2.988403 2.585787 20 O 3.553858 3.707587 4.408040 4.195273 3.674251 21 O 2.447204 3.347185 2.581880 1.422831 1.998816 22 H 2.703622 3.543911 2.461032 1.950091 2.797873 11 12 13 14 15 11 C 0.000000 12 H 1.089383 0.000000 13 H 1.088377 1.768991 0.000000 14 H 1.093263 1.764171 1.770385 0.000000 15 C 4.582607 5.019891 5.194171 4.980622 0.000000 16 H 5.586391 5.930822 6.194582 6.025242 1.087626 17 H 4.808694 5.399121 5.420621 4.994318 1.089000 18 H 4.284120 4.800261 4.693152 4.835835 1.086071 19 O 4.097280 3.975279 4.831645 4.744239 2.437943 20 O 5.366996 5.230237 6.040988 6.033594 2.812123 21 O 2.421362 3.363762 2.626938 2.752997 3.072129 22 H 2.531334 3.562866 2.777112 2.463584 3.622077 16 17 18 19 20 16 H 0.000000 17 H 1.770608 0.000000 18 H 1.775172 1.757329 0.000000 19 O 2.714275 3.383910 2.672723 0.000000 20 O 2.558114 3.832435 3.116634 1.296850 0.000000 21 O 4.122082 3.036306 2.571029 3.925753 4.961919 22 H 4.695798 3.333545 3.316830 4.584845 5.669038 21 22 21 O 0.000000 22 H 0.957714 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.879122 0.356825 1.093594 2 6 0 1.863288 0.235064 1.462883 3 1 0 1.807808 -0.682189 2.047965 4 1 0 1.627265 1.076736 2.112885 5 6 0 0.883956 0.200301 0.303032 6 6 0 -0.520629 -0.145129 0.792020 7 1 0 -0.462261 -1.125454 1.269163 8 1 0 -0.793907 0.565305 1.576892 9 6 0 -1.636900 -0.167909 -0.253972 10 1 0 -1.244593 -0.570892 -1.187693 11 6 0 -2.802449 -1.028956 0.203053 12 1 0 -2.494590 -2.065653 0.334355 13 1 0 -3.605260 -0.994746 -0.531037 14 1 0 -3.192179 -0.671280 1.159820 15 6 0 0.977047 1.450975 -0.549036 16 1 0 2.007467 1.605506 -0.860940 17 1 0 0.653422 2.310591 0.035983 18 1 0 0.338701 1.386652 -1.425350 19 8 0 1.226331 -0.974176 -0.541014 20 8 0 2.411651 -0.912339 -1.063520 21 8 0 -2.079364 1.142862 -0.586469 22 1 0 -2.575814 1.491744 0.154500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5623929 0.9652910 0.9242873 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.1855119320 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 505.1706894041 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999470 0.032387 0.000152 -0.003133 Ang= 3.73 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049354307 A.U. after 17 cycles NFock= 17 Conv=0.29D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000340154 -0.000045841 -0.000044920 2 6 0.000171644 0.000172999 0.000208361 3 1 -0.000003176 -0.000270752 0.000177013 4 1 0.000000952 0.000222284 0.000186370 5 6 0.000243220 -0.000940205 -0.000389207 6 6 0.000108946 -0.000219021 0.000064373 7 1 0.000112499 -0.000267372 0.000217380 8 1 0.000156255 0.000150319 0.000093842 9 6 -0.000302129 0.000722208 -0.000369154 10 1 0.000133989 -0.000025313 -0.000418748 11 6 -0.000101125 -0.000252149 0.000020146 12 1 0.000071794 -0.000291435 0.000019080 13 1 -0.000225237 0.000062589 -0.000177515 14 1 -0.000207869 0.000047932 0.000352565 15 6 -0.000170608 0.000105731 0.000624383 16 1 0.000251960 0.000102531 -0.000438935 17 1 -0.000145882 0.000158365 0.000087481 18 1 -0.000317149 -0.000026579 -0.000602377 19 8 -0.000654256 0.000251461 0.000258678 20 8 -0.000257943 0.000519681 0.000261814 21 8 0.001153259 -0.000573254 -0.000841156 22 1 -0.000359298 0.000395821 0.000710525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153259 RMS 0.000357942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001510280 RMS 0.000355317 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.37D-05 DEPred=-1.39D-04 R= 6.04D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 6.3247D-01 4.4014D-01 Trust test= 6.04D-01 RLast= 1.47D-01 DXMaxT set to 4.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00252 0.00278 0.00324 0.00366 0.00378 Eigenvalues --- 0.00424 0.01193 0.03113 0.03676 0.04071 Eigenvalues --- 0.04692 0.04774 0.05557 0.05575 0.05591 Eigenvalues --- 0.05628 0.05751 0.05822 0.06182 0.07070 Eigenvalues --- 0.07351 0.09039 0.12716 0.15466 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16051 0.16285 0.16942 Eigenvalues --- 0.17146 0.20182 0.22091 0.25893 0.28450 Eigenvalues --- 0.28825 0.29440 0.29640 0.30083 0.33709 Eigenvalues --- 0.33761 0.33936 0.34111 0.34145 0.34171 Eigenvalues --- 0.34192 0.34238 0.34301 0.34381 0.34451 Eigenvalues --- 0.35655 0.36324 0.39795 0.52743 0.55519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.87493848D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72411 0.27589 Iteration 1 RMS(Cart)= 0.02362713 RMS(Int)= 0.00022187 Iteration 2 RMS(Cart)= 0.00031413 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05548 0.00033 0.00024 0.00012 0.00037 2.05585 R2 2.05863 0.00032 0.00020 0.00019 0.00039 2.05903 R3 2.05852 0.00028 0.00033 -0.00015 0.00018 2.05870 R4 2.86937 0.00073 -0.00072 0.00302 0.00230 2.87167 R5 2.88534 -0.00054 -0.00140 0.00126 -0.00014 2.88520 R6 2.86521 0.00043 -0.00101 0.00288 0.00187 2.86708 R7 2.80866 -0.00110 0.00117 -0.00500 -0.00383 2.80484 R8 2.06327 0.00033 0.00027 0.00009 0.00036 2.06364 R9 2.06614 0.00012 0.00021 -0.00024 -0.00002 2.06612 R10 2.89115 0.00036 -0.00101 0.00274 0.00173 2.89287 R11 2.05983 0.00042 -0.00004 0.00090 0.00086 2.06069 R12 2.87138 0.00066 -0.00060 0.00263 0.00204 2.87341 R13 2.68876 -0.00038 0.00082 -0.00246 -0.00164 2.68712 R14 2.05864 0.00030 0.00031 -0.00006 0.00024 2.05888 R15 2.05673 0.00029 0.00022 0.00009 0.00031 2.05704 R16 2.06597 0.00040 0.00024 0.00030 0.00053 2.06650 R17 2.05531 0.00038 0.00033 0.00005 0.00038 2.05570 R18 2.05791 0.00021 0.00039 -0.00040 -0.00001 2.05790 R19 2.05238 0.00067 0.00028 0.00077 0.00104 2.05342 R20 2.45069 -0.00031 0.00226 -0.00508 -0.00282 2.44787 R21 1.80982 0.00088 0.00065 -0.00027 0.00037 1.81019 A1 1.90092 -0.00008 0.00015 -0.00076 -0.00060 1.90032 A2 1.89489 -0.00005 0.00030 -0.00066 -0.00037 1.89452 A3 1.92365 0.00009 -0.00058 0.00153 0.00095 1.92460 A4 1.89554 -0.00003 0.00028 -0.00062 -0.00034 1.89520 A5 1.93706 0.00001 -0.00017 0.00028 0.00010 1.93716 A6 1.91107 0.00005 0.00005 0.00018 0.00023 1.91130 A7 1.93250 0.00042 0.00113 0.00043 0.00156 1.93406 A8 1.95065 0.00020 0.00085 -0.00006 0.00079 1.95144 A9 1.87896 0.00003 -0.00034 0.00270 0.00236 1.88132 A10 2.00763 -0.00062 0.00008 -0.00411 -0.00402 2.00361 A11 1.78749 -0.00002 -0.00108 0.00106 -0.00002 1.78747 A12 1.89499 -0.00001 -0.00093 0.00056 -0.00037 1.89461 A13 1.86911 0.00059 0.00119 0.00120 0.00240 1.87151 A14 1.88896 0.00013 -0.00093 -0.00083 -0.00176 1.88720 A15 2.04385 -0.00151 -0.00195 -0.00153 -0.00348 2.04037 A16 1.85778 -0.00022 0.00085 -0.00071 0.00014 1.85792 A17 1.90119 0.00051 0.00052 0.00265 0.00317 1.90436 A18 1.89452 0.00058 0.00056 -0.00075 -0.00019 1.89433 A19 1.90557 0.00009 0.00096 -0.00196 -0.00101 1.90457 A20 1.94172 0.00016 -0.00040 0.00211 0.00171 1.94343 A21 1.95298 -0.00057 -0.00106 -0.00022 -0.00128 1.95169 A22 1.90099 -0.00009 0.00125 -0.00180 -0.00055 1.90044 A23 1.82588 -0.00014 -0.00054 -0.00147 -0.00201 1.82387 A24 1.93242 0.00053 -0.00012 0.00297 0.00284 1.93526 A25 1.93772 0.00000 -0.00040 0.00079 0.00039 1.93811 A26 1.92317 -0.00004 -0.00075 0.00125 0.00050 1.92367 A27 1.92973 0.00013 0.00064 -0.00070 -0.00006 1.92968 A28 1.89616 0.00001 0.00013 -0.00023 -0.00009 1.89607 A29 1.88242 -0.00005 0.00019 -0.00049 -0.00030 1.88212 A30 1.89340 -0.00006 0.00020 -0.00068 -0.00048 1.89292 A31 1.91402 0.00032 -0.00034 0.00218 0.00184 1.91586 A32 1.90814 0.00001 -0.00024 0.00086 0.00061 1.90875 A33 1.94819 -0.00009 -0.00062 0.00032 -0.00030 1.94789 A34 1.90017 -0.00001 0.00021 0.00052 0.00073 1.90090 A35 1.91120 -0.00023 0.00051 -0.00263 -0.00212 1.90908 A36 1.88130 -0.00001 0.00052 -0.00129 -0.00077 1.88053 A37 1.98414 -0.00130 -0.00476 0.00565 0.00089 1.98503 A38 1.89230 0.00014 -0.00197 0.00448 0.00251 1.89481 D1 3.01725 0.00013 -0.00110 -0.00223 -0.00333 3.01393 D2 -1.00308 -0.00020 0.00066 -0.00749 -0.00682 -1.00991 D3 1.07639 -0.00007 -0.00020 -0.00512 -0.00532 1.07108 D4 0.90983 0.00016 -0.00079 -0.00248 -0.00326 0.90657 D5 -3.11051 -0.00017 0.00097 -0.00773 -0.00676 -3.11727 D6 -1.03103 -0.00004 0.00011 -0.00536 -0.00525 -1.03628 D7 -1.18262 0.00016 -0.00107 -0.00199 -0.00306 -1.18567 D8 1.08023 -0.00017 0.00070 -0.00725 -0.00656 1.07368 D9 -3.12348 -0.00005 -0.00016 -0.00488 -0.00505 -3.12852 D10 -1.04105 -0.00001 0.00613 -0.00720 -0.00107 -1.04212 D11 0.95556 0.00010 0.00726 -0.00782 -0.00057 0.95500 D12 3.10250 -0.00011 0.00584 -0.01061 -0.00477 3.09773 D13 3.00999 -0.00014 0.00387 -0.00404 -0.00016 3.00982 D14 -1.27659 -0.00003 0.00500 -0.00466 0.00034 -1.27624 D15 0.87035 -0.00024 0.00358 -0.00745 -0.00387 0.86649 D16 0.95808 0.00019 0.00565 -0.00337 0.00227 0.96035 D17 2.95469 0.00030 0.00677 -0.00400 0.00278 2.95747 D18 -1.18156 0.00009 0.00535 -0.00679 -0.00143 -1.18299 D19 0.93400 0.00010 0.00480 -0.00491 -0.00011 0.93389 D20 -1.14814 -0.00009 0.00490 -0.00737 -0.00248 -1.15061 D21 3.05522 -0.00003 0.00480 -0.00653 -0.00173 3.05349 D22 -3.12619 0.00033 0.00722 -0.00789 -0.00067 -3.12686 D23 1.07486 0.00015 0.00731 -0.01035 -0.00304 1.07182 D24 -1.00497 0.00020 0.00721 -0.00951 -0.00230 -1.00727 D25 -1.13597 -0.00006 0.00531 -0.00856 -0.00325 -1.13922 D26 3.06508 -0.00024 0.00541 -0.01103 -0.00562 3.05946 D27 0.98525 -0.00019 0.00531 -0.01018 -0.00488 0.98037 D28 -1.08860 -0.00005 -0.00243 -0.02351 -0.02594 -1.11454 D29 -3.12654 -0.00053 -0.00305 -0.02559 -0.02864 3.12800 D30 1.02608 0.00021 -0.00214 -0.02167 -0.02382 1.00226 D31 0.64574 0.00017 0.01020 0.02534 0.03554 0.68128 D32 2.74433 0.00022 0.01213 0.02315 0.03528 2.77961 D33 -1.36707 0.00061 0.01088 0.02846 0.03934 -1.32773 D34 -1.47728 0.00005 0.00959 0.02268 0.03227 -1.44501 D35 0.62131 0.00010 0.01152 0.02049 0.03201 0.65332 D36 2.79310 0.00049 0.01027 0.02580 0.03607 2.82917 D37 2.78982 -0.00028 0.00800 0.02250 0.03050 2.82032 D38 -1.39477 -0.00022 0.00993 0.02031 0.03024 -1.36453 D39 0.77701 0.00016 0.00868 0.02562 0.03430 0.81132 D40 -1.08725 -0.00015 -0.00077 -0.00074 -0.00151 -1.08876 D41 3.09437 -0.00014 -0.00019 -0.00179 -0.00198 3.09239 D42 1.00141 -0.00013 -0.00037 -0.00130 -0.00166 0.99975 D43 1.01405 0.00001 0.00099 -0.00303 -0.00205 1.01201 D44 -1.08752 0.00002 0.00157 -0.00408 -0.00252 -1.09003 D45 3.10271 0.00003 0.00139 -0.00359 -0.00220 3.10051 D46 3.01261 0.00008 0.00099 -0.00420 -0.00322 3.00939 D47 0.91103 0.00009 0.00157 -0.00526 -0.00369 0.90735 D48 -1.18192 0.00010 0.00139 -0.00476 -0.00337 -1.18530 D49 -1.25427 -0.00008 -0.00111 0.00466 0.00355 -1.25072 D50 2.96797 0.00018 -0.00139 0.00799 0.00659 2.97456 D51 0.92269 0.00011 -0.00250 0.00948 0.00698 0.92967 Item Value Threshold Converged? Maximum Force 0.001510 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.083250 0.001800 NO RMS Displacement 0.023644 0.001200 NO Predicted change in Energy=-4.903572D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.885626 0.256898 1.123429 2 6 0 1.869196 0.119568 1.486128 3 1 0 1.808485 -0.832124 2.013197 4 1 0 1.640609 0.920563 2.188257 5 6 0 0.886387 0.164088 0.327958 6 6 0 -0.519462 -0.205513 0.794916 7 1 0 -0.468313 -1.215464 1.207117 8 1 0 -0.786813 0.454390 1.624645 9 6 0 -1.634810 -0.147346 -0.252030 10 1 0 -1.252611 -0.521433 -1.202349 11 6 0 -2.829459 -0.990847 0.164351 12 1 0 -2.555943 -2.042126 0.248235 13 1 0 -3.629693 -0.896934 -0.567581 14 1 0 -3.209532 -0.664999 1.136571 15 6 0 0.979222 1.469125 -0.440240 16 1 0 2.008720 1.644358 -0.744863 17 1 0 0.656164 2.288701 0.199940 18 1 0 0.339380 1.462834 -1.318483 19 8 0 1.220109 -0.950902 -0.593152 20 8 0 2.390297 -0.844285 -1.138358 21 8 0 -2.030532 1.190048 -0.529097 22 1 0 -2.513363 1.527897 0.226103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087907 0.000000 3 H 1.771409 1.089590 0.000000 4 H 1.767591 1.089418 1.769390 0.000000 5 C 2.153682 1.519622 2.163962 2.145185 0.000000 6 C 3.452010 2.507815 2.701146 2.806307 1.526782 7 H 3.663846 2.706309 2.445512 3.157975 2.123981 8 H 3.711742 2.680611 2.922612 2.535223 2.136649 9 C 4.742325 3.920521 4.178092 4.221824 2.605726 10 H 4.810411 4.169468 4.450458 4.684686 2.717920 11 C 5.927808 5.005744 4.995393 5.266042 3.894631 12 H 5.971780 5.078105 4.860805 5.491108 4.089421 13 H 6.829365 5.957246 6.019834 6.218845 4.724694 14 H 6.164497 5.150845 5.096754 5.209983 4.256499 15 C 2.747532 2.514806 3.464502 2.765384 1.517191 16 H 2.486871 2.705877 3.712136 3.043449 2.145176 17 H 3.154609 2.798368 3.788838 2.606595 2.140882 18 H 3.728349 3.465623 4.304091 3.779482 2.167194 19 O 2.679437 2.427061 2.674575 3.378675 1.484257 20 O 2.563911 2.844026 3.204833 3.839673 2.329945 21 O 5.269746 4.518289 5.028965 4.575359 3.208668 22 H 5.618693 4.772617 5.238489 4.634047 3.664512 6 7 8 9 10 6 C 0.000000 7 H 1.092029 0.000000 8 H 1.093343 1.750481 0.000000 9 C 1.530842 2.151906 2.145482 0.000000 10 H 2.150902 2.627228 3.026730 1.090469 0.000000 11 C 2.520010 2.590912 2.897166 1.520544 2.138848 12 H 2.796294 2.441520 3.355133 2.165397 2.472928 13 H 3.465256 3.639414 3.835870 2.154301 2.488865 14 H 2.750333 2.796832 2.713082 2.162389 3.052982 15 C 2.564386 3.466433 2.900399 3.079214 3.086131 16 H 3.490651 4.257288 3.852998 4.090036 3.941601 17 H 2.820850 3.815499 2.734349 3.374487 3.675145 18 H 2.826207 3.768860 3.308666 2.761780 2.546613 19 O 2.347008 2.482284 3.304725 2.985403 2.582616 20 O 3.551376 3.716272 4.406219 4.180046 3.657745 21 O 2.446208 3.352827 2.593575 1.421965 1.996897 22 H 2.702572 3.559585 2.467653 1.951129 2.798165 11 12 13 14 15 11 C 0.000000 12 H 1.089512 0.000000 13 H 1.088540 1.769170 0.000000 14 H 1.093546 1.764313 1.770442 0.000000 15 C 4.574171 5.029937 5.182330 4.958474 0.000000 16 H 5.583812 5.950845 6.187188 6.008583 1.087827 17 H 4.786050 5.392219 5.394991 4.954313 1.088992 18 H 4.273276 4.808560 4.678237 4.811417 1.086622 19 O 4.120002 4.019611 4.850170 4.763969 2.436788 20 O 5.381857 5.274727 6.047217 6.046944 2.798279 21 O 2.423934 3.365598 2.629503 2.757841 3.023970 22 H 2.539252 3.570346 2.784947 2.474347 3.556067 16 17 18 19 20 16 H 0.000000 17 H 1.771225 0.000000 18 H 1.774454 1.757276 0.000000 19 O 2.716670 3.382612 2.669815 0.000000 20 O 2.548290 3.822808 3.092168 1.295359 0.000000 21 O 4.070443 2.992803 2.512773 3.892870 4.904430 22 H 4.626615 3.259663 3.244706 4.555704 5.615592 21 22 21 O 0.000000 22 H 0.957912 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.880354 0.315638 1.112236 2 6 0 1.864192 0.183023 1.477435 3 1 0 1.809358 -0.750872 2.036040 4 1 0 1.628239 1.005409 2.151852 5 6 0 0.883541 0.181369 0.316585 6 6 0 -0.520541 -0.182768 0.793052 7 1 0 -0.462848 -1.177913 1.239018 8 1 0 -0.794492 0.502603 1.599660 9 6 0 -1.634063 -0.168033 -0.257343 10 1 0 -1.247111 -0.570952 -1.193852 11 6 0 -2.823364 -1.005921 0.184879 12 1 0 -2.542310 -2.051738 0.304517 13 1 0 -3.622712 -0.942555 -0.551291 14 1 0 -3.207881 -0.650462 1.144899 15 6 0 0.968415 1.460548 -0.494813 16 1 0 1.997242 1.633090 -0.803217 17 1 0 0.637988 2.298726 0.116889 18 1 0 0.330501 1.420050 -1.373546 19 8 0 1.227399 -0.961394 -0.565952 20 8 0 2.397926 -0.864457 -1.112236 21 8 0 -2.039012 1.156341 -0.579889 22 1 0 -2.525912 1.515750 0.162639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5606683 0.9664856 0.9311293 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.6038159736 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 505.5889786435 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.014900 0.000189 0.002085 Ang= -1.72 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049376060 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000226461 0.000010046 -0.000200827 2 6 -0.000118223 -0.000133742 -0.000211140 3 1 -0.000028576 -0.000194842 0.000094867 4 1 -0.000020154 0.000186874 0.000102049 5 6 0.000060297 0.000158130 -0.000578104 6 6 -0.000270627 0.000032071 -0.000078875 7 1 -0.000106238 -0.000238235 -0.000010651 8 1 0.000003089 0.000152960 0.000236129 9 6 0.000206854 -0.000054540 -0.000356159 10 1 0.000137904 -0.000073559 -0.000103459 11 6 0.000213350 0.000220433 0.000302257 12 1 0.000127457 -0.000186241 0.000003149 13 1 -0.000049185 0.000087846 -0.000178913 14 1 -0.000152999 0.000021229 0.000171269 15 6 0.000346080 0.000109117 0.000126704 16 1 0.000224644 0.000007872 -0.000053829 17 1 -0.000092116 0.000118105 0.000103168 18 1 0.000024058 -0.000075432 -0.000059664 19 8 -0.001630288 -0.000454728 0.000686217 20 8 0.001256256 0.000462647 -0.000165788 21 8 -0.000071770 -0.000341881 -0.000437654 22 1 -0.000286275 0.000185871 0.000609255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001630288 RMS 0.000339170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001243089 RMS 0.000249161 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.18D-05 DEPred=-4.90D-05 R= 4.44D-01 Trust test= 4.44D-01 RLast= 1.15D-01 DXMaxT set to 4.40D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00267 0.00278 0.00352 0.00365 0.00386 Eigenvalues --- 0.00450 0.01162 0.03260 0.03784 0.04100 Eigenvalues --- 0.04708 0.04830 0.05550 0.05574 0.05594 Eigenvalues --- 0.05626 0.05747 0.05771 0.06314 0.07277 Eigenvalues --- 0.07743 0.09029 0.12720 0.15456 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16015 0.16135 0.16357 0.16968 Eigenvalues --- 0.17834 0.20366 0.24273 0.25139 0.27865 Eigenvalues --- 0.28741 0.29442 0.29646 0.30570 0.33723 Eigenvalues --- 0.33809 0.33931 0.34113 0.34146 0.34170 Eigenvalues --- 0.34206 0.34250 0.34306 0.34384 0.34704 Eigenvalues --- 0.34826 0.36886 0.39551 0.53616 0.57077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.28698832D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57909 0.32325 0.09766 Iteration 1 RMS(Cart)= 0.00863384 RMS(Int)= 0.00003454 Iteration 2 RMS(Cart)= 0.00004411 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05585 0.00028 -0.00007 0.00070 0.00063 2.05647 R2 2.05903 0.00022 -0.00009 0.00062 0.00053 2.05955 R3 2.05870 0.00021 0.00004 0.00047 0.00051 2.05921 R4 2.87167 -0.00012 -0.00122 0.00133 0.00011 2.87178 R5 2.88520 0.00032 -0.00044 0.00083 0.00039 2.88559 R6 2.86708 0.00011 -0.00114 0.00154 0.00039 2.86747 R7 2.80484 -0.00041 0.00203 -0.00290 -0.00087 2.80396 R8 2.06364 0.00021 -0.00006 0.00059 0.00053 2.06417 R9 2.06612 0.00027 0.00008 0.00047 0.00055 2.06667 R10 2.89287 -0.00011 -0.00108 0.00105 -0.00003 2.89284 R11 2.06069 0.00016 -0.00038 0.00082 0.00044 2.06113 R12 2.87341 -0.00011 -0.00107 0.00119 0.00012 2.87353 R13 2.68712 -0.00008 0.00098 -0.00103 -0.00005 2.68708 R14 2.05888 0.00021 0.00001 0.00052 0.00053 2.05941 R15 2.05704 0.00016 -0.00005 0.00049 0.00043 2.05748 R16 2.06650 0.00021 -0.00014 0.00070 0.00056 2.06706 R17 2.05570 0.00023 -0.00004 0.00061 0.00057 2.05627 R18 2.05790 0.00018 0.00014 0.00030 0.00044 2.05834 R19 2.05342 0.00003 -0.00034 0.00070 0.00036 2.05377 R20 2.44787 0.00124 0.00199 -0.00059 0.00140 2.44927 R21 1.81019 0.00069 0.00007 0.00100 0.00107 1.81126 A1 1.90032 0.00006 0.00031 -0.00030 0.00001 1.90032 A2 1.89452 0.00006 0.00026 -0.00015 0.00011 1.89463 A3 1.92460 -0.00017 -0.00060 -0.00004 -0.00064 1.92396 A4 1.89520 0.00003 0.00024 0.00004 0.00028 1.89548 A5 1.93716 0.00001 -0.00010 0.00016 0.00005 1.93721 A6 1.91130 0.00002 -0.00008 0.00029 0.00021 1.91150 A7 1.93406 -0.00008 -0.00026 0.00051 0.00026 1.93432 A8 1.95144 -0.00030 -0.00003 -0.00059 -0.00062 1.95082 A9 1.88132 -0.00006 -0.00111 -0.00038 -0.00149 1.87982 A10 2.00361 0.00049 0.00172 0.00042 0.00214 2.00575 A11 1.78747 -0.00016 -0.00037 -0.00037 -0.00074 1.78673 A12 1.89461 0.00010 -0.00017 0.00038 0.00021 1.89482 A13 1.87151 -0.00018 -0.00059 -0.00017 -0.00075 1.87075 A14 1.88720 -0.00014 0.00041 -0.00003 0.00038 1.88758 A15 2.04037 0.00058 0.00077 -0.00023 0.00054 2.04092 A16 1.85792 0.00010 0.00024 -0.00020 0.00004 1.85797 A17 1.90436 -0.00033 -0.00115 -0.00041 -0.00156 1.90280 A18 1.89433 -0.00006 0.00028 0.00102 0.00130 1.89563 A19 1.90457 0.00003 0.00076 -0.00032 0.00044 1.90501 A20 1.94343 -0.00039 -0.00086 -0.00060 -0.00146 1.94197 A21 1.95169 0.00037 0.00017 0.00013 0.00030 1.95199 A22 1.90044 0.00017 0.00067 -0.00004 0.00063 1.90108 A23 1.82387 0.00004 0.00066 0.00034 0.00100 1.82487 A24 1.93526 -0.00019 -0.00124 0.00052 -0.00072 1.93455 A25 1.93811 -0.00010 -0.00031 -0.00008 -0.00039 1.93773 A26 1.92367 -0.00019 -0.00047 -0.00037 -0.00084 1.92283 A27 1.92968 0.00018 0.00025 0.00068 0.00093 1.93061 A28 1.89607 0.00011 0.00009 0.00007 0.00015 1.89622 A29 1.88212 0.00000 0.00019 -0.00004 0.00015 1.88228 A30 1.89292 0.00001 0.00027 -0.00026 0.00002 1.89294 A31 1.91586 -0.00003 -0.00089 0.00098 0.00009 1.91595 A32 1.90875 0.00001 -0.00034 0.00052 0.00018 1.90893 A33 1.94789 -0.00007 -0.00009 -0.00037 -0.00047 1.94743 A34 1.90090 0.00003 -0.00023 0.00061 0.00038 1.90127 A35 1.90908 0.00002 0.00107 -0.00142 -0.00034 1.90873 A36 1.88053 0.00004 0.00051 -0.00032 0.00019 1.88072 A37 1.98503 -0.00124 -0.00206 -0.00162 -0.00368 1.98134 A38 1.89481 -0.00016 -0.00175 0.00118 -0.00058 1.89423 D1 3.01393 -0.00023 0.00101 -0.00608 -0.00507 3.00886 D2 -1.00991 0.00013 0.00311 -0.00557 -0.00246 -1.01237 D3 1.07108 0.00003 0.00217 -0.00569 -0.00352 1.06755 D4 0.90657 -0.00020 0.00109 -0.00577 -0.00468 0.90189 D5 -3.11727 0.00016 0.00319 -0.00527 -0.00208 -3.11935 D6 -1.03628 0.00006 0.00225 -0.00539 -0.00314 -1.03942 D7 -1.18567 -0.00025 0.00091 -0.00610 -0.00519 -1.19086 D8 1.07368 0.00011 0.00301 -0.00559 -0.00259 1.07109 D9 -3.12852 0.00001 0.00207 -0.00572 -0.00365 -3.13217 D10 -1.04212 0.00002 0.00262 0.00379 0.00641 -1.03571 D11 0.95500 -0.00003 0.00281 0.00347 0.00627 0.96127 D12 3.09773 0.00020 0.00408 0.00463 0.00870 3.10643 D13 3.00982 0.00009 0.00144 0.00381 0.00525 3.01507 D14 -1.27624 0.00004 0.00163 0.00348 0.00511 -1.27113 D15 0.86649 0.00027 0.00290 0.00465 0.00754 0.87403 D16 0.96035 -0.00017 0.00104 0.00338 0.00442 0.96477 D17 2.95747 -0.00022 0.00123 0.00305 0.00428 2.96175 D18 -1.18299 0.00001 0.00250 0.00421 0.00671 -1.17628 D19 0.93389 -0.00008 0.00174 -0.00475 -0.00301 0.93089 D20 -1.15061 -0.00011 0.00278 -0.00641 -0.00363 -1.15424 D21 3.05349 -0.00012 0.00243 -0.00612 -0.00369 3.04980 D22 -3.12686 -0.00004 0.00284 -0.00420 -0.00137 -3.12823 D23 1.07182 -0.00006 0.00387 -0.00586 -0.00199 1.06983 D24 -1.00727 -0.00008 0.00352 -0.00557 -0.00205 -1.00932 D25 -1.13922 0.00011 0.00325 -0.00417 -0.00092 -1.14014 D26 3.05946 0.00009 0.00428 -0.00583 -0.00155 3.05791 D27 0.98037 0.00007 0.00393 -0.00554 -0.00161 0.97877 D28 -1.11454 0.00015 0.01006 0.00443 0.01449 -1.10005 D29 3.12800 0.00035 0.01098 0.00419 0.01516 -3.14002 D30 1.00226 -0.00018 0.00927 0.00372 0.01299 1.01525 D31 0.68128 -0.00008 -0.01135 -0.00068 -0.01203 0.66924 D32 2.77961 -0.00009 -0.01056 -0.00131 -0.01187 2.76774 D33 -1.32773 -0.00035 -0.01271 -0.00098 -0.01369 -1.34142 D34 -1.44501 0.00001 -0.01019 0.00004 -0.01015 -1.45516 D35 0.65332 0.00000 -0.00940 -0.00059 -0.00999 0.64333 D36 2.82917 -0.00026 -0.01155 -0.00026 -0.01181 2.81736 D37 2.82032 0.00011 -0.01001 -0.00006 -0.01007 2.81026 D38 -1.36453 0.00009 -0.00921 -0.00069 -0.00990 -1.37443 D39 0.81132 -0.00017 -0.01136 -0.00036 -0.01173 0.79959 D40 -1.08876 0.00003 0.00036 -0.00010 0.00027 -1.08849 D41 3.09239 0.00008 0.00077 0.00012 0.00089 3.09328 D42 0.99975 0.00007 0.00057 0.00025 0.00082 1.00056 D43 1.01201 -0.00007 0.00121 -0.00089 0.00032 1.01233 D44 -1.09003 -0.00002 0.00161 -0.00067 0.00094 -1.08909 D45 3.10051 -0.00003 0.00142 -0.00055 0.00087 3.10138 D46 3.00939 -0.00003 0.00170 -0.00021 0.00149 3.01088 D47 0.90735 0.00003 0.00211 0.00000 0.00211 0.90946 D48 -1.18530 0.00002 0.00191 0.00013 0.00204 -1.18325 D49 -1.25072 0.00024 -0.00189 0.00508 0.00320 -1.24752 D50 2.97456 0.00000 -0.00327 0.00519 0.00192 2.97648 D51 0.92967 -0.00014 -0.00382 0.00479 0.00097 0.93063 Item Value Threshold Converged? Maximum Force 0.001243 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.026536 0.001800 NO RMS Displacement 0.008640 0.001200 NO Predicted change in Energy=-1.702388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.886073 0.244790 1.117654 2 6 0 1.869153 0.116305 1.483207 3 1 0 1.801873 -0.834435 2.011771 4 1 0 1.648690 0.920430 2.184778 5 6 0 0.884548 0.167188 0.326753 6 6 0 -0.522440 -0.197059 0.795158 7 1 0 -0.473011 -1.205726 1.211438 8 1 0 -0.788608 0.466792 1.622498 9 6 0 -1.637560 -0.143649 -0.252258 10 1 0 -1.252739 -0.512873 -1.203689 11 6 0 -2.825946 -0.996438 0.163361 12 1 0 -2.544337 -2.046015 0.245393 13 1 0 -3.626585 -0.907065 -0.569038 14 1 0 -3.209083 -0.675129 1.136221 15 6 0 0.985030 1.472140 -0.441036 16 1 0 2.016012 1.642212 -0.744644 17 1 0 0.664948 2.293421 0.198852 18 1 0 0.346345 1.468738 -1.320369 19 8 0 1.212009 -0.949196 -0.594170 20 8 0 2.390401 -0.853009 -1.125215 21 8 0 -2.043703 1.191494 -0.524941 22 1 0 -2.527405 1.523581 0.232972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088239 0.000000 3 H 1.771910 1.089869 0.000000 4 H 1.768152 1.089689 1.770013 0.000000 5 C 2.153520 1.519678 2.164259 2.145586 0.000000 6 C 3.452130 2.508252 2.699783 2.809560 1.526989 7 H 3.660087 2.703213 2.439977 3.157458 2.123800 8 H 3.715836 2.684388 2.924948 2.542119 2.137327 9 C 4.742447 3.921283 4.175250 4.227392 2.606320 10 H 4.805461 4.166712 4.446711 4.685547 2.715278 11 C 5.922709 5.002414 4.985937 5.270946 3.892106 12 H 5.958018 5.068206 4.845364 5.490217 4.081928 13 H 6.825425 5.955009 6.011156 6.225091 4.723006 14 H 6.164214 5.151238 5.089366 5.219505 4.257059 15 C 2.747702 2.514493 3.464647 2.764005 1.517398 16 H 2.485548 2.704308 3.711801 3.039311 2.145647 17 H 3.158240 2.799912 3.789822 2.607058 2.141366 18 H 3.727227 3.465265 4.304222 3.779259 2.167189 19 O 2.675526 2.425413 2.674330 3.377683 1.483794 20 O 2.545842 2.831101 3.191769 3.827698 2.327361 21 O 5.281766 4.527596 5.032668 4.588007 3.217023 22 H 5.632381 4.782597 5.240898 4.648990 3.672876 6 7 8 9 10 6 C 0.000000 7 H 1.092310 0.000000 8 H 1.093634 1.750968 0.000000 9 C 1.530825 2.150950 2.146641 0.000000 10 H 2.151387 2.630752 3.026961 1.090704 0.000000 11 C 2.518792 2.584292 2.901873 1.520607 2.139542 12 H 2.794449 2.435101 3.360536 2.165386 2.473578 13 H 3.464225 3.633775 3.839847 2.153920 2.488637 14 H 2.750077 2.788060 2.720137 2.163337 3.054307 15 C 2.566489 3.468071 2.900808 3.086162 3.086993 16 H 3.492513 4.258197 3.853682 4.096381 3.942061 17 H 2.822758 3.816321 2.734258 3.382951 3.676946 18 H 2.829332 3.772817 3.309453 2.770656 2.549013 19 O 2.346115 2.483006 3.304710 2.980915 2.576213 20 O 3.550035 3.712611 4.404305 4.182071 3.659825 21 O 2.446421 3.350932 2.590742 1.421940 1.997796 22 H 2.701211 3.553455 2.463940 1.951135 2.799270 11 12 13 14 15 11 C 0.000000 12 H 1.089791 0.000000 13 H 1.088769 1.769680 0.000000 14 H 1.093842 1.764876 1.770878 0.000000 15 C 4.580689 5.030410 5.190761 4.968812 0.000000 16 H 5.588515 5.948107 6.194235 6.017420 1.088130 17 H 4.796954 5.397442 5.408329 4.969816 1.089226 18 H 4.282753 4.812603 4.689682 4.824113 1.086810 19 O 4.108669 4.002251 4.838843 4.755567 2.436768 20 O 5.375060 5.258657 6.042879 6.041519 2.801693 21 O 2.423367 3.365340 2.628956 2.757145 3.042865 22 H 2.538596 3.569658 2.785580 2.472827 3.576889 16 17 18 19 20 16 H 0.000000 17 H 1.771901 0.000000 18 H 1.774638 1.757738 0.000000 19 O 2.717436 3.382710 2.668922 0.000000 20 O 2.551692 3.824966 3.099478 1.296098 0.000000 21 O 4.090562 3.012459 2.534147 3.897050 4.919512 22 H 4.648918 3.284043 3.267157 4.558728 5.628292 21 22 21 O 0.000000 22 H 0.958478 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.883613 0.304491 1.103292 2 6 0 1.867319 0.179815 1.471891 3 1 0 1.807088 -0.753573 2.031332 4 1 0 1.639492 1.004723 2.146459 5 6 0 0.883754 0.184689 0.313445 6 6 0 -0.520813 -0.175409 0.792208 7 1 0 -0.463732 -1.169427 1.241441 8 1 0 -0.793362 0.513065 1.597042 9 6 0 -1.635043 -0.165490 -0.257467 10 1 0 -1.246078 -0.562615 -1.195888 11 6 0 -2.816996 -1.013806 0.184796 12 1 0 -2.527001 -2.057799 0.301528 13 1 0 -3.617433 -0.955043 -0.550912 14 1 0 -3.203915 -0.663851 1.146209 15 6 0 0.974611 1.464499 -0.496695 16 1 0 2.004554 1.632887 -0.804735 17 1 0 0.647107 2.303719 0.115565 18 1 0 0.337054 1.427032 -1.376055 19 8 0 1.221370 -0.958634 -0.569999 20 8 0 2.399597 -0.870358 -1.102784 21 8 0 -2.051645 1.156632 -0.574246 22 1 0 -2.538949 1.509484 0.171885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5630284 0.9664390 0.9292937 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.5104187295 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 505.4955917413 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 -0.000336 -0.000203 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049393906 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000030570 0.000003933 -0.000062610 2 6 -0.000066784 0.000061949 0.000065967 3 1 -0.000016326 -0.000021051 0.000010598 4 1 -0.000005908 0.000035020 0.000018747 5 6 0.000057455 -0.000175559 -0.000165787 6 6 -0.000045283 0.000018034 0.000084731 7 1 -0.000003839 -0.000020827 -0.000013493 8 1 -0.000009818 0.000034936 0.000028878 9 6 0.000048961 0.000072014 -0.000052558 10 1 0.000004826 0.000025102 0.000040426 11 6 0.000043989 0.000027532 0.000081837 12 1 0.000029882 -0.000024492 -0.000010061 13 1 -0.000005798 0.000026645 -0.000035206 14 1 -0.000007092 0.000009099 -0.000004526 15 6 -0.000017567 0.000047076 0.000116704 16 1 0.000023765 -0.000026520 0.000000068 17 1 -0.000023072 0.000006142 0.000026489 18 1 0.000012570 -0.000054764 -0.000036785 19 8 -0.000648004 -0.000027095 0.000291441 20 8 0.000681730 0.000046941 -0.000342353 21 8 -0.000040914 -0.000066494 -0.000176280 22 1 0.000017795 0.000002382 0.000133774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681730 RMS 0.000139696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000763915 RMS 0.000080840 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.78D-05 DEPred=-1.70D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-02 DXNew= 7.4022D-01 1.4573D-01 Trust test= 1.05D+00 RLast= 4.86D-02 DXMaxT set to 4.40D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00268 0.00283 0.00334 0.00366 0.00395 Eigenvalues --- 0.00451 0.01121 0.03252 0.03888 0.04119 Eigenvalues --- 0.04701 0.04837 0.05529 0.05566 0.05589 Eigenvalues --- 0.05626 0.05742 0.05782 0.06302 0.07306 Eigenvalues --- 0.07882 0.09032 0.12724 0.15829 0.15948 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16040 0.16149 0.16345 0.17056 Eigenvalues --- 0.17678 0.20115 0.25024 0.25966 0.28438 Eigenvalues --- 0.29260 0.29441 0.29901 0.30494 0.33671 Eigenvalues --- 0.33736 0.33914 0.34037 0.34121 0.34161 Eigenvalues --- 0.34173 0.34227 0.34320 0.34379 0.34654 Eigenvalues --- 0.34793 0.36862 0.39945 0.52084 0.57669 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.20829198D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92241 0.01032 0.04531 0.02195 Iteration 1 RMS(Cart)= 0.00229212 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000422 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05647 -0.00001 -0.00005 0.00015 0.00010 2.05657 R2 2.05955 0.00002 -0.00005 0.00022 0.00017 2.05972 R3 2.05921 0.00004 -0.00003 0.00022 0.00020 2.05941 R4 2.87178 -0.00006 -0.00022 0.00020 -0.00002 2.87175 R5 2.88559 -0.00003 -0.00013 0.00014 0.00000 2.88559 R6 2.86747 -0.00008 -0.00024 0.00018 -0.00006 2.86741 R7 2.80396 0.00002 0.00042 -0.00063 -0.00021 2.80375 R8 2.06417 0.00001 -0.00004 0.00019 0.00014 2.06431 R9 2.06667 0.00005 -0.00002 0.00024 0.00022 2.06688 R10 2.89284 -0.00005 -0.00019 0.00013 -0.00006 2.89278 R11 2.06113 -0.00004 -0.00010 0.00009 0.00000 2.06113 R12 2.87353 -0.00006 -0.00019 0.00015 -0.00004 2.87349 R13 2.68708 -0.00005 0.00018 -0.00036 -0.00018 2.68690 R14 2.05941 0.00003 -0.00003 0.00022 0.00019 2.05959 R15 2.05748 0.00003 -0.00004 0.00021 0.00017 2.05765 R16 2.06706 0.00000 -0.00006 0.00018 0.00012 2.06718 R17 2.05627 0.00002 -0.00004 0.00020 0.00016 2.05642 R18 2.05834 0.00003 0.00000 0.00015 0.00015 2.05848 R19 2.05377 0.00002 -0.00008 0.00025 0.00017 2.05395 R20 2.44927 0.00076 0.00026 0.00099 0.00125 2.45052 R21 1.81126 0.00010 -0.00006 0.00042 0.00037 1.81163 A1 1.90032 0.00005 0.00005 0.00013 0.00019 1.90051 A2 1.89463 0.00004 0.00004 0.00009 0.00013 1.89476 A3 1.92396 -0.00010 -0.00006 -0.00066 -0.00072 1.92324 A4 1.89548 0.00001 0.00002 0.00016 0.00018 1.89566 A5 1.93721 0.00000 -0.00002 0.00011 0.00008 1.93730 A6 1.91150 0.00001 -0.00003 0.00018 0.00015 1.91165 A7 1.93432 -0.00004 -0.00003 -0.00037 -0.00040 1.93391 A8 1.95082 -0.00002 0.00006 -0.00064 -0.00058 1.95024 A9 1.87982 0.00004 -0.00007 0.00066 0.00059 1.88041 A10 2.00575 0.00000 0.00011 -0.00034 -0.00023 2.00553 A11 1.78673 0.00004 -0.00003 0.00067 0.00064 1.78737 A12 1.89482 -0.00002 -0.00007 0.00024 0.00017 1.89500 A13 1.87075 0.00001 -0.00001 0.00000 -0.00001 1.87074 A14 1.88758 0.00001 0.00001 0.00003 0.00005 1.88763 A15 2.04092 -0.00003 0.00004 -0.00026 -0.00022 2.04069 A16 1.85797 0.00000 0.00005 0.00011 0.00017 1.85813 A17 1.90280 0.00001 -0.00005 -0.00005 -0.00010 1.90269 A18 1.89563 0.00000 -0.00004 0.00021 0.00016 1.89579 A19 1.90501 0.00002 0.00011 0.00003 0.00014 1.90515 A20 1.94197 -0.00009 -0.00003 -0.00062 -0.00066 1.94132 A21 1.95199 0.00007 -0.00002 0.00035 0.00033 1.95232 A22 1.90108 0.00004 0.00009 0.00010 0.00018 1.90126 A23 1.82487 -0.00002 0.00002 0.00017 0.00018 1.82505 A24 1.93455 -0.00001 -0.00015 0.00002 -0.00012 1.93442 A25 1.93773 -0.00003 -0.00003 -0.00015 -0.00018 1.93755 A26 1.92283 -0.00004 -0.00003 -0.00035 -0.00038 1.92244 A27 1.93061 0.00001 -0.00002 0.00026 0.00024 1.93085 A28 1.89622 0.00003 0.00001 0.00013 0.00013 1.89636 A29 1.88228 0.00002 0.00002 0.00017 0.00019 1.88246 A30 1.89294 0.00001 0.00005 -0.00003 0.00002 1.89295 A31 1.91595 -0.00003 -0.00016 0.00002 -0.00014 1.91581 A32 1.90893 -0.00001 -0.00007 0.00021 0.00014 1.90907 A33 1.94743 -0.00005 0.00001 -0.00042 -0.00041 1.94702 A34 1.90127 0.00003 -0.00006 0.00042 0.00036 1.90163 A35 1.90873 0.00002 0.00021 -0.00045 -0.00024 1.90849 A36 1.88072 0.00004 0.00008 0.00024 0.00032 1.88104 A37 1.98134 0.00006 -0.00015 -0.00002 -0.00017 1.98117 A38 1.89423 -0.00012 -0.00028 -0.00034 -0.00062 1.89362 D1 3.00886 0.00003 0.00053 -0.00156 -0.00104 3.00783 D2 -1.01237 -0.00001 0.00070 -0.00286 -0.00216 -1.01453 D3 1.06755 -0.00002 0.00062 -0.00252 -0.00191 1.06565 D4 0.90189 0.00004 0.00052 -0.00137 -0.00085 0.90104 D5 -3.11935 -0.00001 0.00069 -0.00266 -0.00197 -3.12131 D6 -1.03942 -0.00001 0.00061 -0.00232 -0.00172 -1.04114 D7 -1.19086 0.00002 0.00052 -0.00175 -0.00123 -1.19209 D8 1.07109 -0.00003 0.00070 -0.00304 -0.00235 1.06874 D9 -3.13217 -0.00003 0.00061 -0.00271 -0.00210 -3.13427 D10 -1.03571 -0.00005 0.00006 -0.00265 -0.00258 -1.03829 D11 0.96127 -0.00004 0.00013 -0.00250 -0.00237 0.95890 D12 3.10643 -0.00004 0.00011 -0.00239 -0.00228 3.10415 D13 3.01507 0.00001 -0.00009 -0.00114 -0.00123 3.01384 D14 -1.27113 0.00002 -0.00002 -0.00100 -0.00102 -1.27216 D15 0.87403 0.00001 -0.00004 -0.00089 -0.00093 0.87310 D16 0.96477 0.00000 -0.00005 -0.00169 -0.00174 0.96303 D17 2.96175 0.00002 0.00002 -0.00155 -0.00153 2.96022 D18 -1.17628 0.00001 0.00000 -0.00144 -0.00144 -1.17771 D19 0.93089 0.00004 0.00062 -0.00281 -0.00218 0.92870 D20 -1.15424 0.00002 0.00084 -0.00346 -0.00262 -1.15687 D21 3.04980 0.00001 0.00078 -0.00364 -0.00285 3.04694 D22 -3.12823 -0.00003 0.00073 -0.00418 -0.00346 -3.13168 D23 1.06983 -0.00005 0.00094 -0.00484 -0.00390 1.06593 D24 -1.00932 -0.00006 0.00089 -0.00502 -0.00413 -1.01345 D25 -1.14014 0.00001 0.00071 -0.00339 -0.00267 -1.14282 D26 3.05791 -0.00001 0.00093 -0.00404 -0.00311 3.05480 D27 0.97877 -0.00002 0.00087 -0.00422 -0.00335 0.97542 D28 -1.10005 -0.00002 0.00043 -0.00528 -0.00485 -1.10490 D29 -3.14002 -0.00001 0.00051 -0.00545 -0.00494 3.13822 D30 1.01525 -0.00002 0.00042 -0.00553 -0.00510 1.01015 D31 0.66924 0.00001 -0.00065 -0.00096 -0.00160 0.66764 D32 2.76774 0.00000 -0.00049 -0.00121 -0.00169 2.76605 D33 -1.34142 -0.00002 -0.00072 -0.00138 -0.00210 -1.34352 D34 -1.45516 0.00001 -0.00062 -0.00072 -0.00134 -1.45650 D35 0.64333 0.00001 -0.00046 -0.00097 -0.00143 0.64190 D36 2.81736 -0.00002 -0.00069 -0.00115 -0.00184 2.81552 D37 2.81026 0.00000 -0.00063 -0.00094 -0.00157 2.80869 D38 -1.37443 0.00000 -0.00048 -0.00119 -0.00166 -1.37609 D39 0.79959 -0.00003 -0.00071 -0.00136 -0.00207 0.79752 D40 -1.08849 0.00001 0.00002 -0.00014 -0.00012 -1.08861 D41 3.09328 0.00001 0.00005 0.00003 0.00008 3.09336 D42 1.00056 0.00002 0.00002 0.00014 0.00016 1.00072 D43 1.01233 -0.00001 0.00019 -0.00043 -0.00024 1.01209 D44 -1.08909 0.00000 0.00022 -0.00025 -0.00003 -1.08912 D45 3.10138 0.00000 0.00019 -0.00015 0.00004 3.10142 D46 3.01088 -0.00001 0.00018 -0.00015 0.00003 3.01090 D47 0.90946 -0.00001 0.00021 0.00002 0.00023 0.90969 D48 -1.18325 0.00000 0.00018 0.00012 0.00030 -1.18295 D49 -1.24752 0.00008 -0.00057 0.00466 0.00408 -1.24344 D50 2.97648 0.00003 -0.00070 0.00434 0.00364 2.98012 D51 0.93063 0.00001 -0.00074 0.00412 0.00338 0.93401 Item Value Threshold Converged? Maximum Force 0.000764 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.008981 0.001800 NO RMS Displacement 0.002292 0.001200 NO Predicted change in Energy=-1.645791D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.885383 0.243804 1.117947 2 6 0 1.868317 0.117078 1.483864 3 1 0 1.799975 -0.832471 2.014615 4 1 0 1.648366 0.923216 2.183445 5 6 0 0.884547 0.166150 0.326637 6 6 0 -0.522620 -0.197162 0.795236 7 1 0 -0.473927 -1.206195 1.210913 8 1 0 -0.788123 0.466605 1.623008 9 6 0 -1.637680 -0.142446 -0.252128 10 1 0 -1.252852 -0.510081 -1.204170 11 6 0 -2.825309 -0.996537 0.162896 12 1 0 -2.542813 -2.046109 0.243232 13 1 0 -3.626147 -0.906496 -0.569336 14 1 0 -3.208503 -0.676839 1.136336 15 6 0 0.985324 1.470669 -0.441788 16 1 0 2.017041 1.641908 -0.742528 17 1 0 0.661801 2.292044 0.196379 18 1 0 0.349483 1.465038 -1.323281 19 8 0 1.212572 -0.950784 -0.593238 20 8 0 2.389544 -0.851545 -1.128475 21 8 0 -2.044908 1.192716 -0.522594 22 1 0 -2.525806 1.523936 0.237724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088292 0.000000 3 H 1.772144 1.089959 0.000000 4 H 1.768360 1.089794 1.770290 0.000000 5 C 2.153032 1.519666 2.164376 2.145764 0.000000 6 C 3.451532 2.507894 2.699065 2.809902 1.526990 7 H 3.660069 2.704008 2.440541 3.159800 2.123847 8 H 3.714751 2.682947 2.922193 2.541468 2.137447 9 C 4.741772 3.920847 4.175133 4.226790 2.606114 10 H 4.804744 4.166600 4.447951 4.684799 2.714615 11 C 5.921366 5.001522 4.984881 5.270848 3.891232 12 H 5.956017 5.067209 4.844639 5.490655 4.080177 13 H 6.824232 5.954198 6.010415 6.224639 4.722256 14 H 6.163065 5.150260 5.087283 5.219750 4.256677 15 C 2.747398 2.513965 3.464394 2.762459 1.517367 16 H 2.483964 2.702600 3.710998 3.035418 2.145581 17 H 3.160521 2.800675 3.789990 2.606805 2.141497 18 H 3.725828 3.464667 4.303955 3.778597 2.166941 19 O 2.674601 2.425837 2.675806 3.378130 1.483682 20 O 2.547951 2.834470 3.197963 3.829874 2.327674 21 O 5.282005 4.527273 5.032091 4.586453 3.218189 22 H 5.629787 4.779167 5.236639 4.644396 3.671785 6 7 8 9 10 6 C 0.000000 7 H 1.092385 0.000000 8 H 1.093748 1.751229 0.000000 9 C 1.530793 2.150900 2.146818 0.000000 10 H 2.151461 2.631335 3.027016 1.090702 0.000000 11 C 2.518180 2.582884 2.902213 1.520585 2.139656 12 H 2.793652 2.433547 3.361020 2.165312 2.473530 13 H 3.463682 3.632574 3.840073 2.153693 2.488511 14 H 2.749620 2.786339 2.720764 2.163537 3.054561 15 C 2.566278 3.467915 2.901145 3.085168 3.084482 16 H 3.492388 4.258232 3.853056 4.096511 3.941620 17 H 2.820927 3.815342 2.733089 3.378685 3.671422 18 H 2.830474 3.773013 3.312345 2.771316 2.546126 19 O 2.346635 2.482836 3.305075 2.982231 2.577940 20 O 3.550997 3.714563 4.405195 4.182026 3.659150 21 O 2.446590 3.350791 2.590435 1.421846 1.997853 22 H 2.699214 3.551186 2.460997 1.950783 2.799410 11 12 13 14 15 11 C 0.000000 12 H 1.089889 0.000000 13 H 1.088859 1.769915 0.000000 14 H 1.093906 1.765129 1.771013 0.000000 15 C 4.579702 5.028392 5.189686 4.968948 0.000000 16 H 5.588339 5.946886 6.194346 6.017726 1.088213 17 H 4.793310 5.393636 5.404024 4.967599 1.089303 18 H 4.283384 4.811183 4.690228 4.826656 1.086902 19 O 4.108322 4.000291 4.838981 4.755247 2.436804 20 O 5.374323 5.257062 6.041870 6.041359 2.799294 21 O 2.423170 3.365173 2.628534 2.757034 3.044026 22 H 2.539309 3.570090 2.787310 2.473255 3.576676 16 17 18 19 20 16 H 0.000000 17 H 1.772258 0.000000 18 H 1.774629 1.758080 0.000000 19 O 2.718733 3.382717 2.667223 0.000000 20 O 2.550494 3.823936 3.092952 1.296761 0.000000 21 O 4.092624 3.008607 2.539363 3.900097 4.920412 22 H 4.648900 3.279106 3.272230 4.559628 5.627617 21 22 21 O 0.000000 22 H 0.958673 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.882509 0.308100 1.103878 2 6 0 1.865904 0.186355 1.472755 3 1 0 1.804517 -0.743710 2.037753 4 1 0 1.638097 1.015648 2.142104 5 6 0 0.883736 0.184925 0.313130 6 6 0 -0.521173 -0.172739 0.792720 7 1 0 -0.464842 -1.165474 1.245058 8 1 0 -0.793571 0.518587 1.595312 9 6 0 -1.634861 -0.165609 -0.257506 10 1 0 -1.245382 -0.564555 -1.194938 11 6 0 -2.816087 -1.013836 0.186785 12 1 0 -2.525053 -2.057382 0.305815 13 1 0 -3.616394 -0.957276 -0.549370 14 1 0 -3.203573 -0.661997 1.147355 15 6 0 0.975025 1.461299 -0.502307 16 1 0 2.005800 1.630028 -0.807657 17 1 0 0.643628 2.302713 0.104966 18 1 0 0.340755 1.418176 -1.383895 19 8 0 1.222560 -0.962092 -0.564856 20 8 0 2.399581 -0.872667 -1.101712 21 8 0 -2.052661 1.155344 -0.577149 22 1 0 -2.537580 1.510097 0.169884 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5620702 0.9663868 0.9293841 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.4887252988 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 505.4738935883 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001707 0.000111 -0.000079 Ang= 0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049395522 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000018442 -0.000001772 0.000000738 2 6 0.000019978 -0.000044319 0.000024080 3 1 0.000003268 0.000034900 -0.000007569 4 1 0.000006590 -0.000026389 -0.000037201 5 6 0.000023013 -0.000002857 -0.000049438 6 6 0.000020019 -0.000027931 -0.000007131 7 1 -0.000000576 0.000035470 -0.000010721 8 1 0.000016196 -0.000020461 -0.000030489 9 6 0.000006807 -0.000007496 0.000064533 10 1 -0.000003518 0.000022195 0.000038959 11 6 -0.000039427 -0.000030797 -0.000028408 12 1 -0.000011087 0.000030745 -0.000007559 13 1 0.000008049 -0.000005371 0.000024752 14 1 0.000026767 0.000000279 -0.000045511 15 6 -0.000013017 0.000069505 0.000042085 16 1 -0.000057241 -0.000001209 0.000005336 17 1 0.000000610 -0.000046495 -0.000021858 18 1 0.000011235 -0.000006751 0.000003461 19 8 -0.000155606 0.000039101 0.000131026 20 8 0.000140699 -0.000014972 -0.000044430 21 8 -0.000076065 0.000023473 0.000001592 22 1 0.000091747 -0.000018847 -0.000046246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155606 RMS 0.000043200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000145161 RMS 0.000029431 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.62D-06 DEPred=-1.65D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 7.4022D-01 5.1687D-02 Trust test= 9.82D-01 RLast= 1.72D-02 DXMaxT set to 4.40D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00243 0.00287 0.00346 0.00372 0.00411 Eigenvalues --- 0.00446 0.00952 0.03288 0.03856 0.04156 Eigenvalues --- 0.04716 0.04897 0.05536 0.05575 0.05596 Eigenvalues --- 0.05634 0.05732 0.05784 0.06459 0.07330 Eigenvalues --- 0.07880 0.09029 0.12707 0.15601 0.15849 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16016 0.16045 0.16066 0.16826 0.17196 Eigenvalues --- 0.18157 0.20741 0.25284 0.26005 0.28492 Eigenvalues --- 0.29393 0.29446 0.30101 0.30709 0.33685 Eigenvalues --- 0.33816 0.33949 0.34069 0.34144 0.34159 Eigenvalues --- 0.34182 0.34238 0.34319 0.34443 0.34789 Eigenvalues --- 0.36261 0.36824 0.39942 0.50941 0.55349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.36826089D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03478 0.04461 -0.04550 -0.03100 -0.00288 Iteration 1 RMS(Cart)= 0.00230508 RMS(Int)= 0.00000403 Iteration 2 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05657 -0.00002 0.00006 -0.00002 0.00005 2.05662 R2 2.05972 -0.00004 0.00006 -0.00004 0.00002 2.05974 R3 2.05941 -0.00005 0.00005 -0.00007 -0.00002 2.05940 R4 2.87175 -0.00001 0.00009 -0.00004 0.00006 2.87181 R5 2.88559 -0.00005 0.00004 -0.00010 -0.00006 2.88553 R6 2.86741 0.00000 0.00010 -0.00001 0.00009 2.86750 R7 2.80375 -0.00008 -0.00022 -0.00044 -0.00066 2.80309 R8 2.06431 -0.00004 0.00006 -0.00006 -0.00001 2.06430 R9 2.06688 -0.00004 0.00005 -0.00003 0.00002 2.06690 R10 2.89278 -0.00001 0.00006 -0.00004 0.00003 2.89280 R11 2.06113 -0.00004 0.00006 -0.00013 -0.00007 2.06106 R12 2.87349 0.00000 0.00008 -0.00002 0.00007 2.87355 R13 2.68690 0.00001 -0.00007 -0.00013 -0.00021 2.68669 R14 2.05959 -0.00003 0.00005 -0.00003 0.00002 2.05961 R15 2.05765 -0.00002 0.00005 -0.00001 0.00004 2.05768 R16 2.06718 -0.00005 0.00006 -0.00011 -0.00005 2.06714 R17 2.05642 -0.00006 0.00006 -0.00012 -0.00005 2.05637 R18 2.05848 -0.00005 0.00004 -0.00010 -0.00006 2.05842 R19 2.05395 -0.00001 0.00007 0.00003 0.00009 2.05404 R20 2.45052 0.00015 0.00004 0.00067 0.00071 2.45123 R21 1.81163 -0.00009 0.00010 -0.00004 0.00006 1.81169 A1 1.90051 0.00000 -0.00002 0.00013 0.00011 1.90062 A2 1.89476 0.00001 0.00000 0.00003 0.00003 1.89478 A3 1.92324 -0.00001 -0.00004 -0.00039 -0.00043 1.92281 A4 1.89566 0.00000 0.00001 0.00010 0.00012 1.89578 A5 1.93730 0.00002 0.00001 0.00018 0.00020 1.93749 A6 1.91165 -0.00001 0.00003 -0.00005 -0.00002 1.91163 A7 1.93391 0.00005 0.00005 -0.00007 -0.00002 1.93389 A8 1.95024 0.00002 -0.00005 -0.00014 -0.00019 1.95005 A9 1.88041 -0.00004 -0.00001 -0.00001 -0.00003 1.88039 A10 2.00553 -0.00007 0.00003 -0.00052 -0.00050 2.00503 A11 1.78737 -0.00001 -0.00003 0.00018 0.00015 1.78753 A12 1.89500 0.00006 0.00002 0.00065 0.00067 1.89567 A13 1.87074 0.00002 0.00001 0.00017 0.00018 1.87092 A14 1.88763 0.00000 -0.00002 -0.00016 -0.00018 1.88745 A15 2.04069 -0.00004 -0.00006 -0.00015 -0.00022 2.04047 A16 1.85813 -0.00001 0.00001 0.00007 0.00007 1.85821 A17 1.90269 0.00002 -0.00003 0.00011 0.00009 1.90278 A18 1.89579 0.00001 0.00010 -0.00002 0.00008 1.89587 A19 1.90515 -0.00001 0.00000 -0.00011 -0.00011 1.90504 A20 1.94132 0.00004 -0.00008 0.00001 -0.00007 1.94125 A21 1.95232 -0.00002 0.00000 0.00023 0.00023 1.95255 A22 1.90126 -0.00001 0.00003 -0.00006 -0.00004 1.90123 A23 1.82505 -0.00001 0.00002 -0.00014 -0.00012 1.82493 A24 1.93442 0.00000 0.00004 0.00006 0.00010 1.93452 A25 1.93755 0.00000 -0.00002 -0.00003 -0.00005 1.93749 A26 1.92244 0.00002 -0.00006 0.00000 -0.00005 1.92239 A27 1.93085 -0.00003 0.00007 -0.00013 -0.00005 1.93079 A28 1.89636 -0.00001 0.00001 0.00006 0.00008 1.89643 A29 1.88246 0.00001 0.00001 0.00013 0.00014 1.88260 A30 1.89295 0.00000 -0.00002 -0.00003 -0.00005 1.89291 A31 1.91581 0.00002 0.00007 0.00013 0.00020 1.91601 A32 1.90907 -0.00002 0.00004 -0.00006 -0.00002 1.90905 A33 1.94702 -0.00001 -0.00005 -0.00025 -0.00030 1.94671 A34 1.90163 0.00001 0.00006 0.00026 0.00032 1.90195 A35 1.90849 -0.00001 -0.00011 -0.00019 -0.00030 1.90819 A36 1.88104 0.00001 -0.00001 0.00012 0.00012 1.88116 A37 1.98117 0.00003 -0.00022 0.00021 -0.00001 1.98117 A38 1.89362 -0.00001 0.00004 -0.00030 -0.00026 1.89336 D1 3.00783 0.00001 -0.00054 -0.00112 -0.00166 3.00616 D2 -1.01453 -0.00003 -0.00051 -0.00200 -0.00251 -1.01704 D3 1.06565 0.00002 -0.00052 -0.00130 -0.00182 1.06383 D4 0.90104 0.00001 -0.00050 -0.00114 -0.00165 0.89939 D5 -3.12131 -0.00003 -0.00047 -0.00202 -0.00250 -3.12381 D6 -1.04114 0.00002 -0.00049 -0.00132 -0.00180 -1.04294 D7 -1.19209 0.00001 -0.00055 -0.00136 -0.00191 -1.19400 D8 1.06874 -0.00004 -0.00052 -0.00224 -0.00276 1.06598 D9 -3.13427 0.00001 -0.00053 -0.00153 -0.00206 -3.13633 D10 -1.03829 0.00002 0.00032 -0.00167 -0.00136 -1.03965 D11 0.95890 0.00002 0.00032 -0.00159 -0.00127 0.95763 D12 3.10415 0.00001 0.00039 -0.00185 -0.00146 3.10269 D13 3.01384 0.00001 0.00033 -0.00098 -0.00065 3.01319 D14 -1.27216 0.00001 0.00033 -0.00090 -0.00057 -1.27272 D15 0.87310 0.00000 0.00040 -0.00116 -0.00076 0.87234 D16 0.96303 -0.00002 0.00031 -0.00162 -0.00131 0.96171 D17 2.96022 -0.00002 0.00031 -0.00154 -0.00123 2.95899 D18 -1.17771 -0.00003 0.00038 -0.00180 -0.00142 -1.17913 D19 0.92870 -0.00001 -0.00037 -0.00203 -0.00240 0.92631 D20 -1.15687 -0.00002 -0.00051 -0.00239 -0.00290 -1.15977 D21 3.04694 -0.00001 -0.00050 -0.00235 -0.00285 3.04410 D22 -3.13168 0.00001 -0.00033 -0.00270 -0.00302 -3.13471 D23 1.06593 0.00000 -0.00047 -0.00305 -0.00353 1.06240 D24 -1.01345 0.00001 -0.00046 -0.00301 -0.00347 -1.01692 D25 -1.14282 0.00000 -0.00033 -0.00235 -0.00268 -1.14550 D26 3.05480 -0.00001 -0.00048 -0.00270 -0.00318 3.05161 D27 0.97542 0.00000 -0.00046 -0.00266 -0.00313 0.97229 D28 -1.10490 0.00002 0.00013 0.00537 0.00550 -1.09940 D29 3.13822 -0.00001 0.00009 0.00537 0.00547 -3.13950 D30 1.01015 0.00005 0.00007 0.00557 0.00564 1.01579 D31 0.66764 0.00001 0.00009 0.00174 0.00182 0.66947 D32 2.76605 0.00001 0.00007 0.00160 0.00166 2.76771 D33 -1.34352 0.00003 0.00006 0.00185 0.00191 -1.34162 D34 -1.45650 0.00000 0.00014 0.00153 0.00167 -1.45483 D35 0.64190 0.00000 0.00012 0.00139 0.00151 0.64342 D36 2.81552 0.00002 0.00011 0.00164 0.00176 2.81728 D37 2.80869 -0.00001 0.00010 0.00140 0.00150 2.81019 D38 -1.37609 -0.00001 0.00008 0.00126 0.00134 -1.37476 D39 0.79752 0.00001 0.00007 0.00151 0.00158 0.79910 D40 -1.08861 0.00000 -0.00003 -0.00025 -0.00027 -1.08889 D41 3.09336 0.00000 0.00001 -0.00031 -0.00030 3.09306 D42 1.00072 0.00000 0.00002 -0.00019 -0.00017 1.00055 D43 1.01209 0.00001 -0.00006 -0.00042 -0.00048 1.01161 D44 -1.08912 0.00000 -0.00003 -0.00047 -0.00050 -1.08962 D45 3.10142 0.00000 -0.00002 -0.00036 -0.00037 3.10105 D46 3.01090 0.00000 0.00000 -0.00059 -0.00059 3.01031 D47 0.90969 -0.00001 0.00003 -0.00065 -0.00061 0.90907 D48 -1.18295 -0.00001 0.00004 -0.00053 -0.00049 -1.18344 D49 -1.24344 0.00001 0.00053 0.00425 0.00478 -1.23866 D50 2.98012 0.00003 0.00052 0.00434 0.00486 2.98498 D51 0.93401 0.00005 0.00046 0.00447 0.00492 0.93894 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.010615 0.001800 NO RMS Displacement 0.002305 0.001200 NO Predicted change in Energy=-7.306321D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.885301 0.243289 1.116487 2 6 0 1.868359 0.117452 1.483125 3 1 0 1.799763 -0.831431 2.015054 4 1 0 1.649063 0.924619 2.181712 5 6 0 0.884435 0.165769 0.325958 6 6 0 -0.522377 -0.198584 0.794704 7 1 0 -0.473355 -1.208100 1.209158 8 1 0 -0.787614 0.464227 1.623338 9 6 0 -1.637721 -0.142725 -0.252318 10 1 0 -1.253462 -0.510716 -1.204412 11 6 0 -2.825951 -0.995876 0.163043 12 1 0 -2.544327 -2.045732 0.242865 13 1 0 -3.627075 -0.904789 -0.568776 14 1 0 -3.208362 -0.676049 1.136721 15 6 0 0.983561 1.470968 -0.441623 16 1 0 2.015385 1.645112 -0.740214 17 1 0 0.656183 2.291110 0.196106 18 1 0 0.349787 1.463726 -1.324652 19 8 0 1.213307 -0.950548 -0.593796 20 8 0 2.393042 -0.853568 -1.124251 21 8 0 -2.043819 1.192645 -0.522884 22 1 0 -2.520459 1.525696 0.239352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088315 0.000000 3 H 1.772241 1.089968 0.000000 4 H 1.768389 1.089786 1.770366 0.000000 5 C 2.152767 1.519696 2.164550 2.145770 0.000000 6 C 3.451241 2.507872 2.698534 2.810787 1.526957 7 H 3.660012 2.704767 2.440986 3.162121 2.123947 8 H 3.714299 2.682183 2.920050 2.541877 2.137293 9 C 4.741346 3.920721 4.175116 4.226899 2.605925 10 H 4.804628 4.166919 4.448596 4.685154 2.714824 11 C 5.921401 5.001866 4.985401 5.271534 3.891392 12 H 5.956819 5.068471 4.846266 5.492415 4.080937 13 H 6.824166 5.954416 6.011001 6.224913 4.722327 14 H 6.162655 5.150023 5.086937 5.220030 4.256405 15 C 2.748003 2.513868 3.464461 2.761028 1.517416 16 H 2.483787 2.701592 3.710964 3.031659 2.145745 17 H 3.163801 2.801888 3.790331 2.606863 2.141502 18 H 3.725245 3.464409 4.303930 3.778007 2.166807 19 O 2.673177 2.425556 2.676606 3.377807 1.483331 20 O 2.542896 2.831357 3.194950 3.826859 2.327671 21 O 5.280628 4.526063 5.031017 4.585199 3.217092 22 H 5.624604 4.774081 5.231968 4.638854 3.667452 6 7 8 9 10 6 C 0.000000 7 H 1.092382 0.000000 8 H 1.093757 1.751280 0.000000 9 C 1.530806 2.150973 2.146895 0.000000 10 H 2.151366 2.630633 3.027160 1.090667 0.000000 11 C 2.518159 2.583429 2.901582 1.520619 2.139635 12 H 2.793700 2.433983 3.360303 2.165312 2.473301 13 H 3.463662 3.633043 3.839545 2.153699 2.488648 14 H 2.749448 2.787219 2.719751 2.163511 3.054484 15 C 2.565883 3.467721 2.900802 3.083984 3.084346 16 H 3.492194 4.258485 3.851970 4.096289 3.943150 17 H 2.818847 3.814000 2.731125 3.374409 3.668573 18 H 2.831186 3.773116 3.314110 2.771420 2.546230 19 O 2.346483 2.482298 3.304687 2.982875 2.579002 20 O 3.551206 3.713047 4.404816 4.184808 3.663464 21 O 2.446700 3.351105 2.591315 1.421736 1.997645 22 H 2.697015 3.550324 2.458635 1.950537 2.799413 11 12 13 14 15 11 C 0.000000 12 H 1.089900 0.000000 13 H 1.088878 1.769988 0.000000 14 H 1.093881 1.765206 1.770978 0.000000 15 C 4.578572 5.028090 5.188290 4.967199 0.000000 16 H 5.588311 5.948087 6.194251 6.016494 1.088184 17 H 4.788594 5.390143 5.398622 4.962207 1.089269 18 H 4.283479 4.811371 4.690058 4.826740 1.086950 19 O 4.109802 4.002404 4.840663 4.756175 2.437146 20 O 5.377292 5.260026 6.045907 6.043115 2.802872 21 O 2.423190 3.365110 2.628315 2.757258 3.041232 22 H 2.541155 3.571509 2.790148 2.475108 3.569997 16 17 18 19 20 16 H 0.000000 17 H 1.772411 0.000000 18 H 1.774453 1.758166 0.000000 19 O 2.720701 3.382703 2.666184 0.000000 20 O 2.556073 3.827404 3.095950 1.297136 0.000000 21 O 4.090121 3.002263 2.538831 3.899638 4.922841 22 H 4.641949 3.267841 3.269291 4.557075 5.626971 21 22 21 O 0.000000 22 H 0.958704 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.882163 0.307349 1.102118 2 6 0 1.865789 0.185618 1.471706 3 1 0 1.804605 -0.744541 2.036588 4 1 0 1.638434 1.014902 2.141207 5 6 0 0.883259 0.184650 0.312349 6 6 0 -0.521059 -0.175249 0.791890 7 1 0 -0.463924 -1.169106 1.241646 8 1 0 -0.793302 0.513944 1.596378 9 6 0 -1.635239 -0.165954 -0.257817 10 1 0 -1.246346 -0.563823 -1.195910 11 6 0 -2.816665 -1.014301 0.185829 12 1 0 -2.526074 -2.058207 0.302865 13 1 0 -3.617426 -0.955982 -0.549723 14 1 0 -3.203326 -0.663790 1.147188 15 6 0 0.972244 1.462875 -0.500533 16 1 0 2.002976 1.635401 -0.803796 17 1 0 0.636793 2.302042 0.107560 18 1 0 0.339911 1.419072 -1.383538 19 8 0 1.223204 -0.960400 -0.567177 20 8 0 2.402866 -0.871848 -1.099266 21 8 0 -2.052481 1.155490 -0.575672 22 1 0 -2.533159 1.510962 0.173796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5639704 0.9663271 0.9289872 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.4965602577 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 505.4817249756 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000541 0.000062 -0.000192 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049395729 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000037468 -0.000005074 0.000042214 2 6 0.000035880 -0.000002983 0.000019747 3 1 0.000002050 0.000038289 -0.000017700 4 1 0.000000687 -0.000032445 -0.000026266 5 6 0.000061492 0.000024054 0.000148785 6 6 -0.000010886 -0.000006239 -0.000058644 7 1 -0.000008286 0.000045196 -0.000011612 8 1 0.000002897 -0.000022995 -0.000020497 9 6 0.000018678 -0.000100013 0.000070288 10 1 0.000003607 0.000006862 0.000015019 11 6 -0.000039585 -0.000013424 -0.000047638 12 1 -0.000018583 0.000034865 -0.000001431 13 1 0.000020777 -0.000012095 0.000033548 14 1 0.000019560 -0.000004175 -0.000034485 15 6 0.000007704 -0.000046772 -0.000096937 16 1 -0.000008144 0.000002887 0.000014681 17 1 0.000022975 -0.000030056 -0.000029111 18 1 0.000018499 0.000022724 0.000041611 19 8 0.000132518 0.000028547 -0.000082725 20 8 -0.000181145 0.000020523 0.000045335 21 8 -0.000120707 0.000059070 0.000078858 22 1 0.000077482 -0.000006745 -0.000083039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181145 RMS 0.000052326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000181462 RMS 0.000032857 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.07D-07 DEPred=-7.31D-07 R= 2.83D-01 Trust test= 2.83D-01 RLast= 1.81D-02 DXMaxT set to 4.40D-01 ITU= 0 1 1 0 1 1 0 Eigenvalues --- 0.00202 0.00284 0.00352 0.00372 0.00408 Eigenvalues --- 0.00674 0.00793 0.03281 0.04100 0.04185 Eigenvalues --- 0.04767 0.04902 0.05560 0.05577 0.05614 Eigenvalues --- 0.05648 0.05740 0.05793 0.06434 0.07341 Eigenvalues --- 0.08370 0.09031 0.12681 0.15864 0.15903 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16026 0.16048 0.16536 0.16904 0.17371 Eigenvalues --- 0.18409 0.20924 0.25360 0.26070 0.28484 Eigenvalues --- 0.29257 0.29452 0.29884 0.30811 0.33674 Eigenvalues --- 0.33792 0.33944 0.34100 0.34158 0.34164 Eigenvalues --- 0.34223 0.34299 0.34329 0.34521 0.34819 Eigenvalues --- 0.35446 0.36504 0.41057 0.53162 0.55066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.36944093D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.58697 0.52218 -0.09083 0.00429 -0.02260 Iteration 1 RMS(Cart)= 0.00115079 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05662 -0.00005 0.00001 -0.00009 -0.00007 2.05654 R2 2.05974 -0.00004 0.00003 -0.00011 -0.00008 2.05966 R3 2.05940 -0.00004 0.00004 -0.00013 -0.00009 2.05931 R4 2.87181 0.00001 0.00003 0.00001 0.00003 2.87184 R5 2.88553 0.00004 0.00003 0.00004 0.00007 2.88560 R6 2.86750 0.00000 0.00000 0.00002 0.00003 2.86753 R7 2.80309 -0.00002 0.00015 -0.00040 -0.00025 2.80284 R8 2.06430 -0.00005 0.00004 -0.00013 -0.00009 2.06421 R9 2.06690 -0.00003 0.00003 -0.00009 -0.00007 2.06684 R10 2.89280 0.00000 0.00002 -0.00001 0.00001 2.89281 R11 2.06106 -0.00001 0.00005 -0.00009 -0.00004 2.06103 R12 2.87355 0.00000 0.00002 -0.00001 0.00001 2.87357 R13 2.68669 0.00006 0.00003 -0.00001 0.00001 2.68671 R14 2.05961 -0.00004 0.00003 -0.00010 -0.00008 2.05954 R15 2.05768 -0.00004 0.00002 -0.00009 -0.00007 2.05761 R16 2.06714 -0.00004 0.00005 -0.00014 -0.00009 2.06705 R17 2.05637 -0.00001 0.00006 -0.00011 -0.00005 2.05632 R18 2.05842 -0.00005 0.00005 -0.00016 -0.00011 2.05831 R19 2.05404 -0.00004 0.00001 -0.00008 -0.00007 2.05397 R20 2.45123 -0.00018 -0.00019 0.00006 -0.00014 2.45110 R21 1.81169 -0.00011 0.00004 -0.00018 -0.00013 1.81155 A1 1.90062 -0.00001 -0.00004 0.00004 0.00000 1.90061 A2 1.89478 -0.00001 0.00000 -0.00002 -0.00003 1.89475 A3 1.92281 0.00004 0.00011 0.00000 0.00011 1.92292 A4 1.89578 0.00000 -0.00003 0.00001 -0.00002 1.89576 A5 1.93749 0.00000 -0.00007 0.00010 0.00003 1.93752 A6 1.91163 -0.00002 0.00003 -0.00012 -0.00009 1.91155 A7 1.93389 -0.00003 0.00000 0.00007 0.00007 1.93397 A8 1.95005 0.00000 0.00002 0.00005 0.00008 1.95013 A9 1.88039 0.00005 0.00010 0.00002 0.00012 1.88051 A10 2.00503 0.00005 0.00013 -0.00003 0.00010 2.00513 A11 1.78753 -0.00001 -0.00001 -0.00016 -0.00017 1.78736 A12 1.89567 -0.00006 -0.00026 0.00003 -0.00023 1.89544 A13 1.87092 -0.00003 -0.00003 -0.00005 -0.00008 1.87083 A14 1.88745 -0.00002 0.00004 -0.00004 0.00000 1.88745 A15 2.04047 0.00009 0.00000 0.00026 0.00026 2.04073 A16 1.85821 0.00001 -0.00001 -0.00008 -0.00009 1.85812 A17 1.90278 -0.00003 0.00000 -0.00014 -0.00015 1.90263 A18 1.89587 -0.00002 0.00000 0.00002 0.00003 1.89590 A19 1.90504 -0.00001 0.00005 -0.00013 -0.00008 1.90496 A20 1.94125 0.00004 -0.00003 0.00017 0.00014 1.94139 A21 1.95255 0.00000 -0.00008 0.00015 0.00007 1.95262 A22 1.90123 -0.00001 0.00003 -0.00011 -0.00008 1.90115 A23 1.82493 0.00001 0.00004 -0.00007 -0.00002 1.82491 A24 1.93452 -0.00003 0.00000 -0.00004 -0.00004 1.93448 A25 1.93749 0.00001 0.00000 0.00003 0.00004 1.93753 A26 1.92239 0.00002 -0.00002 0.00013 0.00010 1.92249 A27 1.93079 -0.00002 0.00006 -0.00017 -0.00011 1.93068 A28 1.89643 -0.00001 -0.00002 0.00001 -0.00001 1.89642 A29 1.88260 0.00000 -0.00004 0.00004 0.00000 1.88261 A30 1.89291 0.00000 0.00001 -0.00004 -0.00003 1.89288 A31 1.91601 -0.00001 -0.00005 0.00010 0.00005 1.91606 A32 1.90905 0.00000 0.00004 -0.00008 -0.00004 1.90901 A33 1.94671 0.00003 0.00006 0.00001 0.00008 1.94679 A34 1.90195 -0.00001 -0.00007 0.00005 -0.00002 1.90193 A35 1.90819 0.00000 0.00004 -0.00006 -0.00002 1.90817 A36 1.88116 -0.00002 -0.00003 -0.00003 -0.00006 1.88110 A37 1.98117 -0.00003 -0.00006 0.00000 -0.00006 1.98110 A38 1.89336 0.00004 0.00009 0.00005 0.00013 1.89349 D1 3.00616 -0.00001 0.00041 -0.00071 -0.00030 3.00586 D2 -1.01704 0.00003 0.00060 -0.00065 -0.00004 -1.01708 D3 1.06383 -0.00001 0.00036 -0.00056 -0.00020 1.06362 D4 0.89939 -0.00002 0.00043 -0.00082 -0.00039 0.89900 D5 -3.12381 0.00002 0.00063 -0.00076 -0.00013 -3.12394 D6 -1.04294 -0.00002 0.00038 -0.00067 -0.00029 -1.04323 D7 -1.19400 -0.00001 0.00049 -0.00081 -0.00032 -1.19432 D8 1.06598 0.00003 0.00069 -0.00075 -0.00006 1.06592 D9 -3.13633 -0.00001 0.00044 -0.00066 -0.00022 -3.13656 D10 -1.03965 0.00000 0.00037 0.00069 0.00106 -1.03859 D11 0.95763 -0.00001 0.00037 0.00055 0.00091 0.95854 D12 3.10269 0.00000 0.00041 0.00073 0.00114 3.10383 D13 3.01319 -0.00002 0.00023 0.00057 0.00080 3.01399 D14 -1.27272 -0.00003 0.00022 0.00043 0.00066 -1.27207 D15 0.87234 -0.00002 0.00026 0.00062 0.00088 0.87322 D16 0.96171 0.00004 0.00049 0.00065 0.00114 0.96285 D17 2.95899 0.00003 0.00048 0.00051 0.00099 2.95998 D18 -1.17913 0.00005 0.00052 0.00070 0.00122 -1.17792 D19 0.92631 0.00000 0.00069 -0.00102 -0.00032 0.92598 D20 -1.15977 0.00001 0.00079 -0.00109 -0.00030 -1.16007 D21 3.04410 0.00002 0.00076 -0.00102 -0.00026 3.04384 D22 -3.13471 0.00001 0.00083 -0.00090 -0.00007 -3.13477 D23 1.06240 0.00002 0.00093 -0.00097 -0.00005 1.06236 D24 -1.01692 0.00002 0.00089 -0.00090 0.00000 -1.01692 D25 -1.14550 -0.00003 0.00072 -0.00110 -0.00037 -1.14587 D26 3.05161 -0.00001 0.00082 -0.00117 -0.00035 3.05126 D27 0.97229 -0.00001 0.00079 -0.00109 -0.00031 0.97199 D28 -1.09940 -0.00004 -0.00312 -0.00099 -0.00411 -1.10351 D29 -3.13950 -0.00002 -0.00317 -0.00100 -0.00417 3.13952 D30 1.01579 -0.00004 -0.00319 -0.00090 -0.00408 1.01171 D31 0.66947 -0.00001 -0.00035 -0.00008 -0.00042 0.66905 D32 2.76771 0.00000 -0.00029 -0.00019 -0.00049 2.76722 D33 -1.34162 -0.00001 -0.00038 0.00000 -0.00038 -1.34200 D34 -1.45483 -0.00001 -0.00029 -0.00008 -0.00038 -1.45520 D35 0.64342 -0.00001 -0.00024 -0.00020 -0.00044 0.64298 D36 2.81728 -0.00001 -0.00033 -0.00001 -0.00034 2.81694 D37 2.81019 0.00001 -0.00029 0.00008 -0.00021 2.80998 D38 -1.37476 0.00001 -0.00023 -0.00004 -0.00027 -1.37503 D39 0.79910 0.00001 -0.00032 0.00015 -0.00017 0.79893 D40 -1.08889 0.00001 0.00007 -0.00008 -0.00001 -1.08889 D41 3.09306 0.00000 0.00010 -0.00019 -0.00009 3.09297 D42 1.00055 0.00000 0.00007 -0.00011 -0.00005 1.00050 D43 1.01161 0.00001 0.00013 -0.00020 -0.00007 1.01154 D44 -1.08962 0.00000 0.00016 -0.00032 -0.00016 -1.08978 D45 3.10105 0.00000 0.00013 -0.00024 -0.00012 3.10093 D46 3.01031 0.00000 0.00020 -0.00037 -0.00017 3.01014 D47 0.90907 -0.00001 0.00023 -0.00049 -0.00025 0.90882 D48 -1.18344 -0.00001 0.00020 -0.00041 -0.00021 -1.18365 D49 -1.23866 0.00000 -0.00139 0.00303 0.00164 -1.23702 D50 2.98498 0.00002 -0.00143 0.00314 0.00171 2.98670 D51 0.93894 0.00004 -0.00149 0.00333 0.00184 0.94078 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006535 0.001800 NO RMS Displacement 0.001151 0.001200 YES Predicted change in Energy=-4.320783D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.885380 0.242254 1.117049 2 6 0 1.868349 0.117047 1.483541 3 1 0 1.799136 -0.831700 2.015544 4 1 0 1.649470 0.924367 2.182007 5 6 0 0.884470 0.165926 0.326337 6 6 0 -0.522562 -0.197987 0.794879 7 1 0 -0.473657 -1.207137 1.210109 8 1 0 -0.787992 0.465372 1.622967 9 6 0 -1.637778 -0.143108 -0.252339 10 1 0 -1.253193 -0.511557 -1.204102 11 6 0 -2.825868 -0.996406 0.163145 12 1 0 -2.544007 -2.046112 0.243562 13 1 0 -3.626900 -0.905922 -0.568792 14 1 0 -3.208489 -0.676168 1.136554 15 6 0 0.984267 1.471048 -0.441316 16 1 0 2.016195 1.644847 -0.739656 17 1 0 0.657037 2.291284 0.196270 18 1 0 0.350727 1.464070 -1.324471 19 8 0 1.212711 -0.950291 -0.593552 20 8 0 2.390522 -0.851222 -1.127709 21 8 0 -2.044292 1.191947 -0.523867 22 1 0 -2.519862 1.525943 0.238535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088276 0.000000 3 H 1.772173 1.089926 0.000000 4 H 1.768301 1.089737 1.770277 0.000000 5 C 2.152834 1.519714 2.164554 2.145687 0.000000 6 C 3.451330 2.507980 2.698499 2.810966 1.526992 7 H 3.659580 2.704298 2.440342 3.161576 2.123880 8 H 3.714754 2.682707 2.920572 2.542523 2.137299 9 C 4.741591 3.920955 4.174904 4.227475 2.606166 10 H 4.804556 4.166845 4.448070 4.685410 2.714927 11 C 5.921365 5.001890 4.984894 5.271985 3.891562 12 H 5.956328 5.068105 4.845369 5.492409 4.080982 13 H 6.824233 5.954520 6.010505 6.225507 4.722560 14 H 6.162720 5.150134 5.086563 5.220579 4.256511 15 C 2.748211 2.513960 3.464508 2.761010 1.517430 16 H 2.483970 2.701599 3.711000 3.031451 2.145775 17 H 3.164154 2.802079 3.790405 2.607017 2.141445 18 H 3.725361 3.464474 4.303968 3.778015 2.166846 19 O 2.673226 2.425570 2.676815 3.377696 1.483198 20 O 2.545488 2.833520 3.198461 3.828328 2.327452 21 O 5.281684 4.527014 5.031470 4.586636 3.217640 22 H 5.624614 4.774036 5.231633 4.639214 3.666992 6 7 8 9 10 6 C 0.000000 7 H 1.092334 0.000000 8 H 1.093722 1.751155 0.000000 9 C 1.530811 2.150834 2.146895 0.000000 10 H 2.151295 2.630575 3.027065 1.090648 0.000000 11 C 2.518289 2.583300 2.901864 1.520625 2.139567 12 H 2.793878 2.434017 3.360639 2.165315 2.473215 13 H 3.463767 3.632927 3.839746 2.153749 2.488700 14 H 2.749473 2.786869 2.720021 2.163402 3.054333 15 C 2.566007 3.467769 2.900613 3.084856 3.085254 16 H 3.492295 4.258493 3.851833 4.097045 3.943943 17 H 2.818910 3.813829 2.730848 3.375454 3.669596 18 H 2.831379 3.773467 3.313830 2.772480 2.547578 19 O 2.346247 2.482540 3.304523 2.982156 2.577972 20 O 3.550932 3.714242 4.404837 4.182690 3.660310 21 O 2.446766 3.350996 2.591350 1.421743 1.997619 22 H 2.696416 3.549738 2.457811 1.950580 2.799475 11 12 13 14 15 11 C 0.000000 12 H 1.089860 0.000000 13 H 1.088839 1.769918 0.000000 14 H 1.093836 1.765139 1.770892 0.000000 15 C 4.579392 5.028736 5.189326 4.967838 0.000000 16 H 5.588993 5.948557 6.195170 6.017026 1.088158 17 H 4.789638 5.390911 5.399959 4.963083 1.089212 18 H 4.284589 4.812441 4.691421 4.827555 1.086915 19 O 4.109116 4.001814 4.839878 4.755567 2.436851 20 O 5.375696 5.259061 6.043571 6.042057 2.800290 21 O 2.423167 3.365069 2.628254 2.757210 3.042512 22 H 2.541962 3.572141 2.791286 2.475872 3.569892 16 17 18 19 20 16 H 0.000000 17 H 1.772328 0.000000 18 H 1.774393 1.758055 0.000000 19 O 2.720602 3.382366 2.665783 0.000000 20 O 2.553638 3.825341 3.091934 1.297065 0.000000 21 O 4.091361 3.004050 2.539908 3.898988 4.920034 22 H 4.641854 3.268060 3.269112 4.555898 5.624002 21 22 21 O 0.000000 22 H 0.958633 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.882611 0.304537 1.103349 2 6 0 1.866043 0.183919 1.472655 3 1 0 1.803696 -0.746149 2.037478 4 1 0 1.639476 1.013386 2.142116 5 6 0 0.883664 0.184179 0.313146 6 6 0 -0.521113 -0.174612 0.792285 7 1 0 -0.464666 -1.168166 1.242681 8 1 0 -0.793266 0.515146 1.596272 9 6 0 -1.635050 -0.165580 -0.257689 10 1 0 -1.245946 -0.563974 -1.195449 11 6 0 -2.816824 -1.013504 0.185861 12 1 0 -2.526559 -2.057406 0.303379 13 1 0 -3.617385 -0.955273 -0.549857 14 1 0 -3.203606 -0.662515 1.146945 15 6 0 0.974073 1.462387 -0.499628 16 1 0 2.005031 1.634077 -0.802507 17 1 0 0.639152 2.301743 0.108395 18 1 0 0.342035 1.419295 -1.382835 19 8 0 1.222460 -0.960845 -0.566636 20 8 0 2.400285 -0.870902 -1.102374 21 8 0 -2.051977 1.155773 -0.576363 22 1 0 -2.531477 1.512360 0.173239 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5627715 0.9663857 0.9294017 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.5061072547 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 505.4912723587 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000191 -0.000052 0.000206 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049396212 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008695 0.000002033 0.000013802 2 6 -0.000001188 -0.000015104 -0.000010678 3 1 0.000000576 0.000013695 -0.000007869 4 1 0.000000695 -0.000008086 -0.000000669 5 6 -0.000003547 0.000057898 0.000055782 6 6 -0.000011340 0.000003370 -0.000026489 7 1 -0.000005550 0.000011964 0.000000943 8 1 -0.000002205 -0.000007841 0.000002157 9 6 0.000028072 -0.000071764 0.000031518 10 1 0.000007117 0.000012621 0.000001560 11 6 -0.000012697 0.000004347 -0.000016991 12 1 -0.000007117 0.000008675 0.000000356 13 1 0.000013928 -0.000001654 0.000011158 14 1 0.000001780 -0.000001706 -0.000007955 15 6 -0.000004328 -0.000024233 -0.000041659 16 1 -0.000009215 0.000005165 0.000013728 17 1 0.000010400 0.000002818 0.000000006 18 1 -0.000003348 0.000005360 0.000023330 19 8 0.000117122 -0.000024037 -0.000069351 20 8 -0.000091430 -0.000019763 0.000037759 21 8 -0.000057562 0.000039412 0.000011653 22 1 0.000038532 0.000006828 -0.000022088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117122 RMS 0.000029198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000099821 RMS 0.000014405 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -4.83D-07 DEPred=-4.32D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.48D-03 DXMaxT set to 4.40D-01 ITU= 0 0 1 1 0 1 1 0 Eigenvalues --- 0.00250 0.00288 0.00359 0.00375 0.00413 Eigenvalues --- 0.00582 0.00766 0.03295 0.04106 0.04234 Eigenvalues --- 0.04732 0.04916 0.05575 0.05584 0.05605 Eigenvalues --- 0.05629 0.05745 0.05792 0.06404 0.07363 Eigenvalues --- 0.08463 0.09055 0.12702 0.15862 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16030 0.16118 0.16467 0.16957 0.17368 Eigenvalues --- 0.18614 0.20765 0.25936 0.26593 0.28598 Eigenvalues --- 0.29445 0.29735 0.30545 0.32188 0.33709 Eigenvalues --- 0.33806 0.33945 0.34103 0.34157 0.34175 Eigenvalues --- 0.34235 0.34297 0.34350 0.34533 0.34992 Eigenvalues --- 0.35216 0.37108 0.40653 0.53021 0.56569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.37100111D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13385 -0.08793 -0.08709 0.02445 0.01672 Iteration 1 RMS(Cart)= 0.00044934 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05654 -0.00001 -0.00002 -0.00002 -0.00004 2.05650 R2 2.05966 -0.00002 -0.00003 -0.00003 -0.00006 2.05960 R3 2.05931 -0.00001 -0.00003 0.00000 -0.00003 2.05928 R4 2.87184 -0.00001 0.00001 -0.00005 -0.00004 2.87180 R5 2.88560 0.00000 0.00000 0.00003 0.00003 2.88562 R6 2.86753 -0.00001 0.00000 -0.00002 -0.00002 2.86751 R7 2.80284 0.00006 -0.00004 0.00012 0.00008 2.80292 R8 2.06421 -0.00001 -0.00003 -0.00002 -0.00004 2.06417 R9 2.06684 0.00000 -0.00003 0.00002 -0.00001 2.06683 R10 2.89281 -0.00002 0.00001 -0.00009 -0.00009 2.89272 R11 2.06103 0.00000 -0.00002 0.00000 -0.00002 2.06101 R12 2.87357 0.00000 0.00000 -0.00003 -0.00002 2.87354 R13 2.68671 0.00005 0.00000 0.00011 0.00011 2.68681 R14 2.05954 -0.00001 -0.00003 -0.00001 -0.00003 2.05950 R15 2.05761 -0.00002 -0.00002 -0.00004 -0.00006 2.05754 R16 2.06705 -0.00001 -0.00003 -0.00001 -0.00004 2.06701 R17 2.05632 -0.00001 -0.00003 -0.00001 -0.00004 2.05628 R18 2.05831 0.00000 -0.00003 0.00001 -0.00002 2.05829 R19 2.05397 -0.00002 -0.00002 -0.00004 -0.00005 2.05392 R20 2.45110 -0.00010 -0.00006 -0.00004 -0.00010 2.45099 R21 1.81155 -0.00003 -0.00005 -0.00002 -0.00007 1.81148 A1 1.90061 0.00000 0.00000 0.00001 0.00001 1.90063 A2 1.89475 -0.00001 -0.00001 -0.00002 -0.00003 1.89472 A3 1.92292 0.00001 0.00004 0.00002 0.00005 1.92298 A4 1.89576 0.00000 -0.00001 -0.00001 -0.00002 1.89573 A5 1.93752 0.00000 0.00001 -0.00001 -0.00001 1.93752 A6 1.91155 0.00000 -0.00002 0.00001 -0.00001 1.91154 A7 1.93397 0.00000 0.00002 -0.00004 -0.00001 1.93395 A8 1.95013 0.00001 0.00004 0.00002 0.00006 1.95019 A9 1.88051 -0.00001 0.00002 -0.00001 0.00000 1.88051 A10 2.00513 -0.00001 -0.00004 -0.00001 -0.00005 2.00508 A11 1.78736 0.00000 -0.00003 0.00002 -0.00001 1.78735 A12 1.89544 0.00000 -0.00001 0.00002 0.00001 1.89544 A13 1.87083 0.00000 0.00001 0.00002 0.00003 1.87086 A14 1.88745 0.00000 -0.00002 0.00003 0.00001 1.88746 A15 2.04073 0.00000 0.00003 0.00007 0.00009 2.04083 A16 1.85812 0.00000 -0.00002 -0.00008 -0.00010 1.85802 A17 1.90263 0.00000 0.00001 -0.00008 -0.00006 1.90257 A18 1.89590 0.00000 -0.00002 0.00003 0.00001 1.89591 A19 1.90496 0.00000 -0.00003 0.00003 0.00000 1.90496 A20 1.94139 0.00001 0.00007 -0.00002 0.00005 1.94144 A21 1.95262 -0.00001 0.00000 0.00001 0.00001 1.95263 A22 1.90115 0.00000 -0.00003 0.00011 0.00008 1.90123 A23 1.82491 0.00000 -0.00003 -0.00004 -0.00007 1.82484 A24 1.93448 -0.00001 0.00002 -0.00009 -0.00007 1.93441 A25 1.93753 0.00001 0.00002 0.00002 0.00004 1.93757 A26 1.92249 0.00000 0.00004 -0.00006 -0.00002 1.92247 A27 1.93068 0.00000 -0.00004 0.00004 -0.00001 1.93068 A28 1.89642 0.00000 -0.00001 0.00000 0.00000 1.89642 A29 1.88261 0.00000 0.00000 0.00001 0.00000 1.88261 A30 1.89288 0.00000 -0.00001 -0.00001 -0.00001 1.89287 A31 1.91606 0.00000 0.00002 0.00003 0.00005 1.91611 A32 1.90901 0.00000 -0.00001 -0.00002 -0.00004 1.90897 A33 1.94679 0.00000 0.00002 -0.00002 0.00000 1.94679 A34 1.90193 -0.00001 -0.00001 -0.00008 -0.00009 1.90184 A35 1.90817 0.00001 0.00000 0.00011 0.00011 1.90829 A36 1.88110 0.00000 -0.00002 -0.00002 -0.00004 1.88106 A37 1.98110 0.00003 0.00006 0.00000 0.00006 1.98116 A38 1.89349 0.00002 0.00004 0.00006 0.00010 1.89359 D1 3.00586 0.00000 0.00001 0.00029 0.00030 3.00616 D2 -1.01708 0.00000 0.00001 0.00027 0.00028 -1.01681 D3 1.06362 0.00000 0.00003 0.00029 0.00032 1.06394 D4 0.89900 0.00000 -0.00002 0.00027 0.00026 0.89926 D5 -3.12394 0.00000 -0.00002 0.00025 0.00023 -3.12371 D6 -1.04323 0.00000 0.00000 0.00027 0.00027 -1.04296 D7 -1.19432 0.00001 0.00001 0.00029 0.00029 -1.19403 D8 1.06592 0.00000 0.00000 0.00026 0.00027 1.06619 D9 -3.13656 0.00000 0.00002 0.00029 0.00031 -3.13625 D10 -1.03859 0.00001 0.00008 -0.00001 0.00006 -1.03852 D11 0.95854 0.00000 0.00006 -0.00009 -0.00003 0.95851 D12 3.10383 0.00000 0.00003 0.00003 0.00006 3.10389 D13 3.01399 0.00000 0.00004 -0.00001 0.00004 3.01402 D14 -1.27207 0.00000 0.00002 -0.00008 -0.00006 -1.27213 D15 0.87322 0.00000 0.00000 0.00004 0.00003 0.87325 D16 0.96285 0.00000 0.00009 -0.00003 0.00006 0.96291 D17 2.95998 0.00000 0.00007 -0.00011 -0.00004 2.95994 D18 -1.17792 0.00000 0.00004 0.00001 0.00005 -1.17786 D19 0.92598 0.00000 -0.00001 0.00037 0.00036 0.92634 D20 -1.16007 0.00000 -0.00001 0.00047 0.00046 -1.15961 D21 3.04384 0.00001 0.00001 0.00053 0.00054 3.04438 D22 -3.13477 0.00000 0.00002 0.00033 0.00035 -3.13442 D23 1.06236 0.00001 0.00003 0.00043 0.00046 1.06281 D24 -1.01692 0.00001 0.00004 0.00049 0.00053 -1.01639 D25 -1.14587 0.00000 -0.00005 0.00036 0.00032 -1.14555 D26 3.05126 0.00000 -0.00004 0.00046 0.00042 3.05169 D27 0.97199 0.00001 -0.00002 0.00052 0.00050 0.97248 D28 -1.10351 0.00000 -0.00034 0.00007 -0.00027 -1.10378 D29 3.13952 0.00000 -0.00036 0.00011 -0.00025 3.13928 D30 1.01171 0.00001 -0.00029 0.00010 -0.00019 1.01152 D31 0.66905 0.00000 0.00029 -0.00010 0.00020 0.66924 D32 2.76722 0.00001 0.00028 0.00005 0.00033 2.76755 D33 -1.34200 0.00000 0.00035 -0.00007 0.00028 -1.34172 D34 -1.45520 -0.00001 0.00025 -0.00011 0.00014 -1.45506 D35 0.64298 0.00000 0.00024 0.00004 0.00027 0.64325 D36 2.81694 0.00000 0.00031 -0.00008 0.00022 2.81716 D37 2.80998 0.00000 0.00027 0.00001 0.00029 2.81027 D38 -1.37503 0.00001 0.00026 0.00016 0.00042 -1.37461 D39 0.79893 0.00001 0.00033 0.00004 0.00037 0.79930 D40 -1.08889 0.00000 -0.00001 0.00005 0.00004 -1.08886 D41 3.09297 0.00000 -0.00004 0.00007 0.00003 3.09300 D42 1.00050 0.00000 -0.00003 0.00010 0.00006 1.00056 D43 1.01154 0.00000 -0.00003 0.00015 0.00012 1.01166 D44 -1.08978 0.00000 -0.00006 0.00017 0.00011 -1.08967 D45 3.10093 0.00000 -0.00005 0.00019 0.00014 3.10107 D46 3.01014 0.00000 -0.00008 0.00012 0.00004 3.01018 D47 0.90882 0.00000 -0.00011 0.00014 0.00003 0.90886 D48 -1.18365 0.00000 -0.00010 0.00016 0.00007 -1.18358 D49 -1.23702 0.00001 0.00022 0.00201 0.00223 -1.23480 D50 2.98670 0.00002 0.00027 0.00199 0.00227 2.98896 D51 0.94078 0.00002 0.00032 0.00193 0.00225 0.94303 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003457 0.001800 NO RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-8.229111D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.885253 0.242698 1.117288 2 6 0 1.868226 0.117093 1.483589 3 1 0 1.799222 -0.831761 2.015366 4 1 0 1.649026 0.924174 2.182205 5 6 0 0.884458 0.165941 0.326317 6 6 0 -0.522591 -0.198115 0.794745 7 1 0 -0.473649 -1.207230 1.209996 8 1 0 -0.788134 0.465160 1.622860 9 6 0 -1.637780 -0.143411 -0.252441 10 1 0 -1.253210 -0.512027 -1.204134 11 6 0 -2.825976 -0.996456 0.163218 12 1 0 -2.544277 -2.046163 0.243949 13 1 0 -3.626928 -0.906067 -0.568766 14 1 0 -3.208612 -0.675890 1.136492 15 6 0 0.984125 1.471085 -0.441297 16 1 0 2.015951 1.644899 -0.739901 17 1 0 0.657183 2.291285 0.196466 18 1 0 0.350248 1.464246 -1.324176 19 8 0 1.212864 -0.950253 -0.593608 20 8 0 2.390530 -0.850989 -1.127916 21 8 0 -2.044234 1.191657 -0.524295 22 1 0 -2.518032 1.526622 0.238738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088254 0.000000 3 H 1.772137 1.089895 0.000000 4 H 1.768252 1.089722 1.770226 0.000000 5 C 2.152837 1.519692 2.164506 2.145648 0.000000 6 C 3.451341 2.507961 2.698562 2.810783 1.527007 7 H 3.659659 2.704267 2.440397 3.161301 2.123897 8 H 3.714683 2.682685 2.920698 2.542305 2.137317 9 C 4.741631 3.920936 4.174896 4.227332 2.606213 10 H 4.804736 4.166894 4.448005 4.685397 2.715059 11 C 5.921476 5.001889 4.984980 5.271695 3.891669 12 H 5.956626 5.068191 4.845479 5.492134 4.081227 13 H 6.824290 5.954471 6.010520 6.225216 4.722603 14 H 6.162740 5.150105 5.086758 5.220189 4.256558 15 C 2.748165 2.513984 3.464487 2.761154 1.517421 16 H 2.484150 2.701836 3.711106 3.031960 2.145790 17 H 3.163687 2.801860 3.790258 2.606895 2.141402 18 H 3.725476 3.464480 4.303918 3.777990 2.166819 19 O 2.673421 2.425587 2.676677 3.377700 1.483240 20 O 2.545946 2.833715 3.198474 3.828568 2.327486 21 O 5.281587 4.526989 5.031525 4.586596 3.217588 22 H 5.622793 4.772388 5.230397 4.637282 3.665524 6 7 8 9 10 6 C 0.000000 7 H 1.092310 0.000000 8 H 1.093719 1.751070 0.000000 9 C 1.530763 2.150728 2.146861 0.000000 10 H 2.151246 2.630408 3.027059 1.090638 0.000000 11 C 2.518284 2.583333 2.901667 1.520614 2.139606 12 H 2.793899 2.434041 3.360384 2.165319 2.473332 13 H 3.463706 3.632886 3.839562 2.153698 2.488673 14 H 2.749503 2.787068 2.719791 2.163373 3.054338 15 C 2.565973 3.467743 2.900609 3.084907 3.085501 16 H 3.492282 4.258502 3.851924 4.097002 3.944015 17 H 2.819027 3.813873 2.730984 3.375814 3.670128 18 H 2.831099 3.773277 3.313474 2.772262 2.547773 19 O 2.346283 2.482610 3.304561 2.982208 2.578043 20 O 3.550936 3.714331 4.404875 4.182631 3.660265 21 O 2.446779 3.350994 2.591497 1.421800 1.997609 22 H 2.695486 3.549196 2.456632 1.950669 2.799597 11 12 13 14 15 11 C 0.000000 12 H 1.089843 0.000000 13 H 1.088805 1.769875 0.000000 14 H 1.093817 1.765113 1.770841 0.000000 15 C 4.579417 5.028938 5.189306 4.967692 0.000000 16 H 5.588975 5.948746 6.195062 6.016891 1.088137 17 H 4.789858 5.391202 5.400208 4.963078 1.089202 18 H 4.284367 4.812512 4.691157 4.827065 1.086886 19 O 4.109398 4.002328 4.840058 4.755836 2.436883 20 O 5.375883 5.259541 6.043631 6.042234 2.800259 21 O 2.423145 3.365074 2.628182 2.757122 3.042355 22 H 2.542922 3.572885 2.792791 2.476675 3.568002 16 17 18 19 20 16 H 0.000000 17 H 1.772244 0.000000 18 H 1.774424 1.757997 0.000000 19 O 2.720508 3.382390 2.666016 0.000000 20 O 2.553492 3.825227 3.092181 1.297009 0.000000 21 O 4.091090 3.004386 2.539225 3.898881 4.919745 22 H 4.639907 3.266266 3.267052 4.554920 5.622700 21 22 21 O 0.000000 22 H 0.958595 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.882511 0.304589 1.103700 2 6 0 1.865941 0.183588 1.472807 3 1 0 1.803725 -0.746683 2.037251 4 1 0 1.639124 1.012726 2.142567 5 6 0 0.883675 0.184096 0.313230 6 6 0 -0.521149 -0.174805 0.792199 7 1 0 -0.464749 -1.168404 1.242445 8 1 0 -0.793358 0.514756 1.596332 9 6 0 -1.635056 -0.165674 -0.257737 10 1 0 -1.245998 -0.564106 -1.195488 11 6 0 -2.817009 -1.013316 0.185834 12 1 0 -2.526996 -2.057253 0.303488 13 1 0 -3.617485 -0.954988 -0.549919 14 1 0 -3.203781 -0.662134 1.146831 15 6 0 0.974061 1.462458 -0.499288 16 1 0 2.004934 1.634116 -0.802401 17 1 0 0.639498 2.301711 0.109056 18 1 0 0.341682 1.419714 -1.382233 19 8 0 1.222540 -0.960784 -0.566782 20 8 0 2.400226 -0.870661 -1.102662 21 8 0 -2.051811 1.155770 -0.576512 22 1 0 -2.529519 1.513274 0.173748 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5626884 0.9663776 0.9294364 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.5080073419 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 505.4931721112 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 0.000007 0.000020 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049396351 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005219 0.000000986 0.000004698 2 6 -0.000004520 -0.000005822 -0.000014632 3 1 0.000000121 -0.000003974 0.000000866 4 1 -0.000001196 0.000000732 0.000005972 5 6 -0.000017243 0.000049829 0.000035606 6 6 -0.000001111 0.000001504 -0.000016520 7 1 -0.000000162 -0.000003533 0.000005491 8 1 -0.000000853 -0.000000300 0.000006134 9 6 0.000010442 -0.000020112 0.000021371 10 1 0.000003573 0.000008686 -0.000003841 11 6 -0.000001482 0.000003532 -0.000008923 12 1 -0.000000978 -0.000004565 0.000000585 13 1 -0.000000679 0.000001755 -0.000001826 14 1 -0.000001437 0.000001750 0.000000386 15 6 -0.000002810 -0.000023585 -0.000023536 16 1 0.000003500 0.000000641 0.000007057 17 1 0.000004970 0.000010154 0.000007318 18 1 -0.000003608 0.000003520 0.000006157 19 8 0.000064756 -0.000023221 -0.000044230 20 8 -0.000047166 -0.000010649 0.000025503 21 8 -0.000022521 0.000005018 -0.000024247 22 1 0.000013184 0.000007655 0.000010608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064756 RMS 0.000016764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000053871 RMS 0.000007577 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.38D-07 DEPred=-8.23D-08 R= 1.68D+00 Trust test= 1.68D+00 RLast= 4.34D-03 DXMaxT set to 4.40D-01 ITU= 0 0 0 1 1 0 1 1 0 Eigenvalues --- 0.00229 0.00279 0.00309 0.00362 0.00376 Eigenvalues --- 0.00416 0.00758 0.03294 0.04014 0.04285 Eigenvalues --- 0.04661 0.04918 0.05518 0.05580 0.05606 Eigenvalues --- 0.05628 0.05744 0.05781 0.06466 0.07383 Eigenvalues --- 0.08686 0.09056 0.12710 0.15810 0.15972 Eigenvalues --- 0.15993 0.16000 0.16000 0.16002 0.16029 Eigenvalues --- 0.16053 0.16272 0.16526 0.16914 0.17405 Eigenvalues --- 0.18619 0.20838 0.25674 0.26510 0.28719 Eigenvalues --- 0.29447 0.29744 0.30466 0.32073 0.33707 Eigenvalues --- 0.33811 0.33954 0.34106 0.34144 0.34186 Eigenvalues --- 0.34257 0.34309 0.34363 0.34538 0.35121 Eigenvalues --- 0.36120 0.38091 0.40845 0.52004 0.57552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.87298424D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.18623 -1.17869 0.02292 -0.03038 -0.00008 Iteration 1 RMS(Cart)= 0.00067690 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000139 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 2.05650 0.00000 -0.00005 0.00003 -0.00002 2.05649 R2 2.05960 0.00000 -0.00007 0.00004 -0.00003 2.05958 R3 2.05928 0.00000 -0.00004 0.00003 0.00000 2.05927 R4 2.87180 0.00000 -0.00005 0.00001 -0.00004 2.87176 R5 2.88562 0.00000 0.00003 -0.00002 0.00001 2.88564 R6 2.86751 0.00000 -0.00002 -0.00003 -0.00005 2.86746 R7 2.80292 0.00004 0.00007 0.00009 0.00016 2.80308 R8 2.06417 0.00001 -0.00005 0.00004 -0.00001 2.06416 R9 2.06683 0.00000 -0.00001 0.00003 0.00002 2.06685 R10 2.89272 0.00000 -0.00011 0.00004 -0.00007 2.89266 R11 2.06101 0.00000 -0.00003 0.00000 -0.00002 2.06098 R12 2.87354 0.00000 -0.00002 0.00002 -0.00001 2.87354 R13 2.68681 0.00002 0.00012 -0.00001 0.00011 2.68693 R14 2.05950 0.00001 -0.00004 0.00004 0.00000 2.05951 R15 2.05754 0.00000 -0.00008 0.00004 -0.00004 2.05751 R16 2.06701 0.00000 -0.00004 0.00001 -0.00003 2.06698 R17 2.05628 0.00000 -0.00005 0.00003 -0.00002 2.05626 R18 2.05829 0.00001 -0.00002 0.00005 0.00003 2.05832 R19 2.05392 0.00000 -0.00006 0.00002 -0.00004 2.05387 R20 2.45099 -0.00005 -0.00010 -0.00001 -0.00012 2.45088 R21 1.81148 0.00001 -0.00008 0.00005 -0.00003 1.81145 A1 1.90063 0.00000 0.00002 -0.00002 -0.00001 1.90062 A2 1.89472 0.00000 -0.00003 0.00000 -0.00003 1.89469 A3 1.92298 0.00001 0.00005 0.00002 0.00008 1.92305 A4 1.89573 0.00000 -0.00002 0.00000 -0.00003 1.89571 A5 1.93752 0.00000 0.00000 -0.00002 -0.00002 1.93749 A6 1.91154 0.00000 -0.00001 0.00002 0.00001 1.91154 A7 1.93395 0.00000 -0.00002 0.00002 0.00000 1.93395 A8 1.95019 0.00000 0.00006 0.00003 0.00009 1.95028 A9 1.88051 -0.00001 0.00000 -0.00006 -0.00006 1.88045 A10 2.00508 0.00000 -0.00007 0.00011 0.00004 2.00513 A11 1.78735 0.00000 -0.00001 -0.00003 -0.00004 1.78731 A12 1.89544 0.00000 0.00003 -0.00008 -0.00006 1.89539 A13 1.87086 0.00000 0.00004 -0.00006 -0.00002 1.87084 A14 1.88746 0.00000 0.00001 -0.00002 -0.00001 1.88745 A15 2.04083 0.00001 0.00011 0.00005 0.00016 2.04098 A16 1.85802 0.00000 -0.00011 -0.00004 -0.00015 1.85787 A17 1.90257 0.00000 -0.00007 0.00001 -0.00007 1.90250 A18 1.89591 0.00000 0.00002 0.00005 0.00006 1.89598 A19 1.90496 0.00000 0.00000 0.00003 0.00002 1.90498 A20 1.94144 0.00000 0.00006 0.00003 0.00009 1.94153 A21 1.95263 0.00000 0.00002 0.00011 0.00012 1.95275 A22 1.90123 0.00000 0.00009 -0.00003 0.00006 1.90129 A23 1.82484 0.00000 -0.00009 -0.00014 -0.00023 1.82461 A24 1.93441 0.00000 -0.00008 -0.00001 -0.00009 1.93432 A25 1.93757 0.00000 0.00004 0.00002 0.00006 1.93763 A26 1.92247 0.00000 -0.00003 -0.00001 -0.00003 1.92244 A27 1.93068 0.00000 -0.00001 -0.00003 -0.00004 1.93064 A28 1.89642 0.00000 0.00000 0.00002 0.00002 1.89644 A29 1.88261 0.00000 0.00001 0.00001 0.00002 1.88263 A30 1.89287 0.00000 -0.00002 -0.00002 -0.00003 1.89283 A31 1.91611 0.00000 0.00007 -0.00009 -0.00002 1.91609 A32 1.90897 0.00000 -0.00005 0.00000 -0.00004 1.90893 A33 1.94679 0.00000 -0.00001 0.00006 0.00006 1.94685 A34 1.90184 0.00000 -0.00010 -0.00004 -0.00015 1.90169 A35 1.90829 0.00000 0.00013 0.00003 0.00016 1.90844 A36 1.88106 0.00000 -0.00005 0.00004 -0.00001 1.88105 A37 1.98116 0.00001 0.00007 -0.00004 0.00003 1.98119 A38 1.89359 0.00000 0.00011 -0.00013 -0.00002 1.89357 D1 3.00616 0.00000 0.00031 0.00017 0.00048 3.00664 D2 -1.01681 0.00000 0.00025 0.00036 0.00061 -1.01620 D3 1.06394 0.00000 0.00032 0.00023 0.00056 1.06450 D4 0.89926 0.00000 0.00025 0.00020 0.00045 0.89970 D5 -3.12371 0.00000 0.00019 0.00039 0.00058 -3.12313 D6 -1.04296 0.00000 0.00027 0.00026 0.00053 -1.04244 D7 -1.19403 0.00000 0.00029 0.00020 0.00049 -1.19354 D8 1.06619 0.00000 0.00023 0.00039 0.00062 1.06681 D9 -3.13625 0.00000 0.00030 0.00027 0.00057 -3.13568 D10 -1.03852 0.00001 0.00004 0.00025 0.00029 -1.03824 D11 0.95851 0.00000 -0.00007 0.00016 0.00010 0.95861 D12 3.10389 0.00000 0.00004 0.00025 0.00028 3.10418 D13 3.01402 0.00000 0.00003 0.00009 0.00012 3.01415 D14 -1.27213 0.00000 -0.00008 0.00001 -0.00007 -1.27220 D15 0.87325 0.00000 0.00002 0.00010 0.00012 0.87337 D16 0.96291 0.00000 0.00003 0.00016 0.00020 0.96310 D17 2.95994 -0.00001 -0.00008 0.00008 0.00000 2.95995 D18 -1.17786 0.00000 0.00003 0.00016 0.00019 -1.17767 D19 0.92634 0.00000 0.00035 0.00019 0.00054 0.92688 D20 -1.15961 0.00000 0.00046 0.00029 0.00075 -1.15885 D21 3.04438 0.00000 0.00055 0.00021 0.00076 3.04514 D22 -3.13442 0.00000 0.00032 0.00034 0.00066 -3.13376 D23 1.06281 0.00000 0.00043 0.00044 0.00088 1.06369 D24 -1.01639 0.00000 0.00052 0.00036 0.00088 -1.01551 D25 -1.14555 0.00000 0.00029 0.00030 0.00060 -1.14496 D26 3.05169 0.00001 0.00040 0.00041 0.00081 3.05250 D27 0.97248 0.00001 0.00049 0.00032 0.00082 0.97330 D28 -1.10378 0.00000 -0.00018 0.00042 0.00024 -1.10354 D29 3.13928 0.00001 -0.00016 0.00044 0.00029 3.13956 D30 1.01152 0.00000 -0.00009 0.00037 0.00029 1.01180 D31 0.66924 0.00000 0.00029 -0.00037 -0.00008 0.66916 D32 2.76755 0.00000 0.00043 -0.00036 0.00007 2.76762 D33 -1.34172 0.00000 0.00038 -0.00027 0.00012 -1.34160 D34 -1.45506 0.00000 0.00022 -0.00033 -0.00011 -1.45517 D35 0.64325 0.00000 0.00037 -0.00032 0.00004 0.64329 D36 2.81716 0.00000 0.00032 -0.00023 0.00009 2.81725 D37 2.81027 0.00000 0.00039 -0.00031 0.00007 2.81034 D38 -1.37461 0.00000 0.00053 -0.00031 0.00022 -1.37439 D39 0.79930 0.00000 0.00048 -0.00022 0.00027 0.79957 D40 -1.08886 0.00000 0.00003 -0.00005 -0.00001 -1.08887 D41 3.09300 0.00000 0.00002 -0.00008 -0.00006 3.09294 D42 1.00056 0.00000 0.00007 -0.00004 0.00003 1.00059 D43 1.01166 0.00000 0.00012 -0.00001 0.00011 1.01177 D44 -1.08967 0.00000 0.00011 -0.00004 0.00007 -1.08960 D45 3.10107 0.00000 0.00016 0.00000 0.00016 3.10123 D46 3.01018 0.00000 0.00003 -0.00020 -0.00017 3.01001 D47 0.90886 0.00000 0.00002 -0.00024 -0.00022 0.90864 D48 -1.18358 0.00000 0.00006 -0.00019 -0.00013 -1.18371 D49 -1.23480 0.00001 0.00280 0.00136 0.00416 -1.23063 D50 2.98896 0.00001 0.00285 0.00136 0.00421 2.99318 D51 0.94303 0.00001 0.00283 0.00148 0.00431 0.94734 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005336 0.001800 NO RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-9.270748D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.885046 0.243313 1.117497 2 6 0 1.868022 0.117159 1.483592 3 1 0 1.799319 -0.831927 2.014964 4 1 0 1.648451 0.923851 2.182538 5 6 0 0.884333 0.166099 0.326286 6 6 0 -0.522737 -0.198058 0.794593 7 1 0 -0.473699 -1.207097 1.210001 8 1 0 -0.788381 0.465194 1.622709 9 6 0 -1.637934 -0.143719 -0.252553 10 1 0 -1.253330 -0.512361 -1.204207 11 6 0 -2.826089 -0.996761 0.163217 12 1 0 -2.544388 -2.046453 0.244169 13 1 0 -3.627000 -0.906503 -0.568799 14 1 0 -3.208775 -0.675986 1.136383 15 6 0 0.984027 1.471187 -0.441369 16 1 0 2.015765 1.644685 -0.740424 17 1 0 0.657801 2.291490 0.196652 18 1 0 0.349615 1.464665 -1.323838 19 8 0 1.212847 -0.950140 -0.593683 20 8 0 2.390612 -0.851045 -1.127653 21 8 0 -2.044634 1.191244 -0.524874 22 1 0 -2.515209 1.527658 0.239495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088245 0.000000 3 H 1.772115 1.089881 0.000000 4 H 1.768223 1.089720 1.770197 0.000000 5 C 2.152866 1.519670 2.164461 2.145631 0.000000 6 C 3.451386 2.507950 2.698711 2.810538 1.527013 7 H 3.659702 2.704102 2.440355 3.160742 2.123881 8 H 3.714639 2.682716 2.921058 2.542032 2.137321 9 C 4.741748 3.920967 4.174922 4.227256 2.606313 10 H 4.804947 4.166941 4.447904 4.685411 2.715202 11 C 5.921613 5.001888 4.985031 5.271424 3.891794 12 H 5.956886 5.068210 4.845470 5.491801 4.081452 13 H 6.824398 5.954449 6.010518 6.224984 4.722687 14 H 6.162802 5.150098 5.086967 5.219824 4.256630 15 C 2.748020 2.514023 3.464478 2.761507 1.517395 16 H 2.484223 2.702112 3.711148 3.032858 2.145746 17 H 3.162848 2.801529 3.790126 2.606831 2.141357 18 H 3.725618 3.464534 4.303903 3.778111 2.166819 19 O 2.673708 2.425583 2.676371 3.377720 1.483325 20 O 2.546131 2.833569 3.197817 3.828631 2.327530 21 O 5.281827 4.527303 5.031895 4.586987 3.217800 22 H 5.619892 4.769696 5.228296 4.634227 3.663094 6 7 8 9 10 6 C 0.000000 7 H 1.092305 0.000000 8 H 1.093730 1.750974 0.000000 9 C 1.530729 2.150646 2.146886 0.000000 10 H 2.151222 2.630377 3.027085 1.090625 0.000000 11 C 2.518331 2.583357 2.901669 1.520611 2.139641 12 H 2.794030 2.434153 3.360402 2.165361 2.473471 13 H 3.463694 3.632876 3.839533 2.153656 2.488654 14 H 2.749552 2.787138 2.719763 2.163329 3.054325 15 C 2.565993 3.467736 2.900667 3.085166 3.085798 16 H 3.492273 4.258433 3.852121 4.097062 3.943973 17 H 2.819407 3.814090 2.731381 3.376748 3.671023 18 H 2.830795 3.773129 3.313023 2.772166 2.548015 19 O 2.346314 2.482688 3.304614 2.982220 2.578065 20 O 3.550919 3.714253 4.404880 4.182737 3.660448 21 O 2.446900 3.351069 2.591801 1.421861 1.997479 22 H 2.693728 3.548032 2.454393 1.950698 2.799695 11 12 13 14 15 11 C 0.000000 12 H 1.089844 0.000000 13 H 1.088785 1.769873 0.000000 14 H 1.093800 1.765116 1.770790 0.000000 15 C 4.579658 5.029260 5.189529 4.967820 0.000000 16 H 5.589038 5.948858 6.195063 6.016954 1.088126 17 H 4.790741 5.392033 5.401166 4.963811 1.089216 18 H 4.284279 4.812676 4.691054 4.826719 1.086863 19 O 4.109510 4.002588 4.840107 4.755947 2.436879 20 O 5.376016 5.259764 6.043761 6.042321 2.800398 21 O 2.423119 3.365094 2.627994 2.757090 3.042717 22 H 2.544633 3.574233 2.795453 2.478203 3.565307 16 17 18 19 20 16 H 0.000000 17 H 1.772155 0.000000 18 H 1.774495 1.757984 0.000000 19 O 2.720170 3.382435 2.666379 0.000000 20 O 2.553258 3.825172 3.093003 1.296948 0.000000 21 O 4.091321 3.005710 2.538805 3.898902 4.919928 22 H 4.637203 3.263934 3.264230 4.553248 5.620889 21 22 21 O 0.000000 22 H 0.958580 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.882481 0.304712 1.103857 2 6 0 1.865927 0.183172 1.472806 3 1 0 1.803952 -0.747467 2.036641 4 1 0 1.638863 1.011796 2.143115 5 6 0 0.883673 0.184142 0.313248 6 6 0 -0.521179 -0.174833 0.792095 7 1 0 -0.464760 -1.168461 1.242260 8 1 0 -0.793373 0.514544 1.596405 9 6 0 -1.635149 -0.165707 -0.257724 10 1 0 -1.246151 -0.563985 -1.195550 11 6 0 -2.817124 -1.013325 0.185826 12 1 0 -2.527208 -2.057296 0.303441 13 1 0 -3.617592 -0.954877 -0.549896 14 1 0 -3.203857 -0.662123 1.146811 15 6 0 0.974173 1.462626 -0.499017 16 1 0 2.004960 1.633918 -0.802588 17 1 0 0.640444 2.301889 0.109796 18 1 0 0.341201 1.420479 -1.381538 19 8 0 1.222481 -0.960613 -0.567092 20 8 0 2.400247 -0.870642 -1.102673 21 8 0 -2.052032 1.155730 -0.576633 22 1 0 -2.526452 1.514629 0.175027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5626244 0.9663448 0.9294048 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.5044385396 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 505.4896031025 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 -0.000006 0.000021 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049396456 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007914 -0.000001636 -0.000001591 2 6 -0.000004551 0.000008033 -0.000006685 3 1 -0.000000937 -0.000011308 0.000004638 4 1 -0.000002017 0.000004341 0.000007385 5 6 -0.000019841 0.000014523 0.000002212 6 6 0.000002766 -0.000002228 0.000003535 7 1 -0.000000663 -0.000008266 0.000003932 8 1 -0.000001764 0.000005370 0.000005564 9 6 -0.000003049 0.000026915 -0.000021924 10 1 0.000005400 -0.000006944 -0.000004926 11 6 0.000006627 0.000000348 0.000006049 12 1 0.000003736 -0.000006313 -0.000000096 13 1 -0.000005307 0.000004134 -0.000008246 14 1 -0.000006320 0.000002152 0.000006972 15 6 -0.000002820 -0.000005889 0.000005545 16 1 0.000009483 -0.000002297 -0.000002202 17 1 0.000000921 0.000009247 0.000005815 18 1 -0.000002077 -0.000000705 -0.000006155 19 8 0.000010362 -0.000014453 -0.000013612 20 8 -0.000002475 -0.000002580 0.000006285 21 8 0.000015836 -0.000024745 -0.000014013 22 1 -0.000011223 0.000012303 0.000021516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026915 RMS 0.000009173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027845 RMS 0.000005173 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.05D-07 DEPred=-9.27D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.91D-03 DXMaxT set to 4.40D-01 ITU= 0 0 0 0 1 1 0 1 1 0 Eigenvalues --- 0.00215 0.00261 0.00295 0.00360 0.00376 Eigenvalues --- 0.00414 0.00717 0.03293 0.03983 0.04296 Eigenvalues --- 0.04722 0.04976 0.05540 0.05583 0.05611 Eigenvalues --- 0.05632 0.05751 0.05778 0.06479 0.07384 Eigenvalues --- 0.08453 0.09089 0.12722 0.15782 0.15972 Eigenvalues --- 0.15997 0.16000 0.16001 0.16019 0.16032 Eigenvalues --- 0.16038 0.16338 0.16495 0.16973 0.17375 Eigenvalues --- 0.18618 0.20996 0.25354 0.26424 0.28748 Eigenvalues --- 0.29446 0.29766 0.30510 0.32026 0.33712 Eigenvalues --- 0.33829 0.33952 0.34106 0.34145 0.34189 Eigenvalues --- 0.34276 0.34323 0.34368 0.34533 0.35125 Eigenvalues --- 0.36210 0.36620 0.42515 0.52567 0.57777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.28976658D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.27849 -0.47734 0.07806 0.07421 0.04656 Iteration 1 RMS(Cart)= 0.00019538 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05649 0.00001 0.00001 0.00001 0.00002 2.05650 R2 2.05958 0.00001 0.00001 0.00002 0.00003 2.05960 R3 2.05927 0.00001 0.00002 0.00000 0.00002 2.05929 R4 2.87176 0.00000 -0.00001 0.00001 0.00000 2.87176 R5 2.88564 0.00000 -0.00001 -0.00001 -0.00002 2.88562 R6 2.86746 0.00000 -0.00002 0.00001 -0.00001 2.86745 R7 2.80308 0.00002 0.00009 0.00001 0.00010 2.80318 R8 2.06416 0.00001 0.00002 0.00000 0.00002 2.06418 R9 2.06685 0.00001 0.00001 0.00001 0.00002 2.06687 R10 2.89266 0.00000 0.00000 0.00000 0.00000 2.89266 R11 2.06098 0.00001 0.00000 0.00001 0.00002 2.06100 R12 2.87354 0.00000 0.00000 0.00002 0.00001 2.87355 R13 2.68693 -0.00002 0.00002 -0.00004 -0.00002 2.68691 R14 2.05951 0.00001 0.00002 0.00000 0.00002 2.05953 R15 2.05751 0.00001 0.00001 0.00001 0.00002 2.05753 R16 2.06698 0.00001 0.00001 0.00001 0.00002 2.06700 R17 2.05626 0.00001 0.00001 0.00001 0.00002 2.05628 R18 2.05832 0.00001 0.00003 0.00000 0.00003 2.05835 R19 2.05387 0.00001 0.00000 0.00001 0.00001 2.05389 R20 2.45088 0.00000 -0.00003 0.00001 -0.00002 2.45086 R21 1.81145 0.00003 0.00002 0.00003 0.00005 1.81150 A1 1.90062 0.00000 -0.00001 -0.00002 -0.00002 1.90060 A2 1.89469 0.00000 0.00000 0.00001 0.00001 1.89471 A3 1.92305 0.00000 0.00002 0.00000 0.00002 1.92307 A4 1.89571 0.00000 -0.00001 0.00000 0.00000 1.89570 A5 1.93749 0.00000 -0.00002 -0.00001 -0.00003 1.93747 A6 1.91154 0.00000 0.00002 0.00001 0.00002 1.91157 A7 1.93395 0.00000 0.00000 0.00000 0.00000 1.93395 A8 1.95028 0.00000 0.00001 -0.00001 0.00000 1.95028 A9 1.88045 0.00000 -0.00003 0.00001 -0.00002 1.88042 A10 2.00513 0.00000 0.00003 0.00003 0.00006 2.00518 A11 1.78731 0.00000 0.00000 -0.00001 -0.00001 1.78730 A12 1.89539 0.00000 -0.00002 -0.00001 -0.00003 1.89535 A13 1.87084 0.00000 -0.00001 0.00002 0.00001 1.87085 A14 1.88745 0.00000 0.00000 0.00000 0.00000 1.88745 A15 2.04098 -0.00001 0.00000 -0.00003 -0.00003 2.04096 A16 1.85787 0.00000 -0.00002 0.00001 -0.00001 1.85786 A17 1.90250 0.00000 0.00001 0.00000 0.00001 1.90251 A18 1.89598 0.00000 0.00001 0.00001 0.00001 1.89599 A19 1.90498 0.00000 0.00002 -0.00002 0.00000 1.90498 A20 1.94153 -0.00001 0.00000 -0.00005 -0.00004 1.94148 A21 1.95275 0.00000 0.00001 -0.00003 -0.00001 1.95274 A22 1.90129 0.00000 0.00001 -0.00001 0.00000 1.90129 A23 1.82461 0.00000 -0.00004 0.00010 0.00006 1.82467 A24 1.93432 0.00000 -0.00001 0.00001 0.00000 1.93432 A25 1.93763 0.00000 0.00001 -0.00002 -0.00001 1.93761 A26 1.92244 0.00000 -0.00001 -0.00001 -0.00003 1.92241 A27 1.93064 0.00001 0.00001 0.00002 0.00003 1.93066 A28 1.89644 0.00000 0.00000 0.00001 0.00002 1.89646 A29 1.88263 0.00000 0.00000 0.00001 0.00001 1.88264 A30 1.89283 0.00000 0.00000 -0.00001 -0.00001 1.89282 A31 1.91609 0.00000 -0.00003 -0.00002 -0.00005 1.91604 A32 1.90893 0.00000 0.00000 0.00003 0.00003 1.90896 A33 1.94685 0.00000 0.00002 0.00000 0.00002 1.94687 A34 1.90169 0.00000 -0.00003 0.00001 -0.00003 1.90167 A35 1.90844 0.00000 0.00004 -0.00003 0.00001 1.90845 A36 1.88105 0.00000 0.00001 0.00002 0.00002 1.88107 A37 1.98119 0.00000 0.00000 0.00000 0.00000 1.98119 A38 1.89357 0.00000 -0.00003 0.00005 0.00002 1.89359 D1 3.00664 0.00000 0.00019 -0.00004 0.00014 3.00678 D2 -1.01620 0.00000 0.00024 -0.00002 0.00022 -1.01597 D3 1.06450 0.00000 0.00020 -0.00003 0.00017 1.06466 D4 0.89970 0.00000 0.00020 -0.00002 0.00018 0.89988 D5 -3.12313 0.00000 0.00025 0.00001 0.00026 -3.12287 D6 -1.04244 0.00000 0.00021 -0.00001 0.00020 -1.04223 D7 -1.19354 0.00000 0.00021 -0.00002 0.00019 -1.19335 D8 1.06681 0.00000 0.00026 0.00001 0.00027 1.06708 D9 -3.13568 0.00000 0.00022 -0.00001 0.00021 -3.13547 D10 -1.03824 0.00000 0.00000 0.00008 0.00009 -1.03815 D11 0.95861 0.00000 -0.00002 0.00010 0.00008 0.95869 D12 3.10418 0.00000 0.00000 0.00009 0.00008 3.10426 D13 3.01415 0.00000 -0.00004 0.00008 0.00004 3.01418 D14 -1.27220 0.00000 -0.00006 0.00010 0.00003 -1.27216 D15 0.87337 0.00000 -0.00004 0.00008 0.00004 0.87341 D16 0.96310 0.00000 -0.00003 0.00009 0.00005 0.96316 D17 2.95995 0.00000 -0.00005 0.00011 0.00005 2.96000 D18 -1.17767 0.00000 -0.00004 0.00009 0.00005 -1.17762 D19 0.92688 0.00000 0.00023 0.00010 0.00033 0.92721 D20 -1.15885 0.00000 0.00029 0.00009 0.00038 -1.15847 D21 3.04514 0.00000 0.00027 0.00005 0.00032 3.04546 D22 -3.13376 0.00000 0.00026 0.00012 0.00038 -3.13338 D23 1.06369 0.00000 0.00032 0.00011 0.00043 1.06412 D24 -1.01551 0.00000 0.00030 0.00007 0.00037 -1.01514 D25 -1.14496 0.00000 0.00027 0.00011 0.00039 -1.14457 D26 3.05250 0.00000 0.00033 0.00010 0.00043 3.05293 D27 0.97330 0.00000 0.00031 0.00006 0.00037 0.97367 D28 -1.10354 0.00000 0.00036 0.00003 0.00039 -1.10315 D29 3.13956 0.00001 0.00038 0.00003 0.00040 3.13997 D30 1.01180 0.00000 0.00035 0.00001 0.00036 1.01216 D31 0.66916 0.00000 -0.00010 0.00004 -0.00006 0.66910 D32 2.76762 0.00000 -0.00006 -0.00002 -0.00008 2.76754 D33 -1.34160 0.00000 -0.00007 -0.00006 -0.00012 -1.34173 D34 -1.45517 0.00000 -0.00009 0.00003 -0.00006 -1.45523 D35 0.64329 0.00000 -0.00006 -0.00003 -0.00009 0.64320 D36 2.81725 0.00000 -0.00006 -0.00006 -0.00013 2.81712 D37 2.81034 0.00000 -0.00008 0.00002 -0.00006 2.81027 D38 -1.37439 0.00000 -0.00005 -0.00004 -0.00009 -1.37448 D39 0.79957 0.00000 -0.00005 -0.00008 -0.00013 0.79944 D40 -1.08887 0.00000 0.00000 -0.00002 -0.00001 -1.08888 D41 3.09294 0.00000 0.00000 -0.00001 -0.00001 3.09294 D42 1.00059 0.00000 0.00001 -0.00001 0.00000 1.00060 D43 1.01177 0.00000 0.00004 -0.00008 -0.00004 1.01173 D44 -1.08960 0.00000 0.00004 -0.00007 -0.00003 -1.08963 D45 3.10123 0.00000 0.00005 -0.00007 -0.00002 3.10121 D46 3.01001 0.00000 -0.00001 0.00004 0.00003 3.01004 D47 0.90864 0.00000 -0.00001 0.00005 0.00004 0.90868 D48 -1.18371 0.00000 0.00000 0.00005 0.00005 -1.18366 D49 -1.23063 0.00000 0.00030 0.00038 0.00067 -1.22996 D50 2.99318 0.00000 0.00029 0.00036 0.00065 2.99382 D51 0.94734 0.00000 0.00030 0.00031 0.00061 0.94794 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-8.511306D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5197 -DE/DX = 0.0 ! ! R5 R(5,6) 1.527 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5174 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4833 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0923 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0937 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5307 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0906 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5206 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4219 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0888 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0938 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0881 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0892 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0869 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2969 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9586 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8976 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5579 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1828 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6161 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0102 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5233 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.8073 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.7428 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.7416 -DE/DX = 0.0 ! ! A10 A(6,5,15) 114.8852 -DE/DX = 0.0 ! ! A11 A(6,5,19) 102.4051 -DE/DX = 0.0 ! ! A12 A(15,5,19) 108.5976 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.1913 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.143 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.9397 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.448 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0055 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.6314 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.1475 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.2414 -DE/DX = 0.0 ! ! A21 A(6,9,21) 111.8844 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.9358 -DE/DX = 0.0 ! ! A23 A(10,9,21) 104.5426 -DE/DX = 0.0 ! ! A24 A(11,9,21) 110.8285 -DE/DX = 0.0 ! ! A25 A(9,11,12) 111.018 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.1476 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.6173 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6581 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.867 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.4514 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.7839 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.3735 -DE/DX = 0.0 ! ! A33 A(5,15,18) 111.5463 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.9589 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.3457 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.7762 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.5137 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.4935 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 172.2676 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -58.2238 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 60.9912 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 51.5492 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -178.9421 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -59.7271 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -68.3848 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 61.1238 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) -179.6612 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -59.4865 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 54.9241 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 177.8562 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 172.6978 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -72.8916 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 50.0405 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 55.1818 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 169.5924 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -67.4755 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 53.1063 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -66.3974 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 174.4735 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -179.5514 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 60.9449 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -58.1842 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -65.6011 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 174.8952 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 55.7662 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -63.2279 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 179.8837 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 57.9719 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 38.3403 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 158.573 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -76.8683 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -83.3749 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 36.8578 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 161.4165 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 161.0206 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -78.7467 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 45.812 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -62.3876 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) 177.2127 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 57.3297 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 57.9702 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -62.4296 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 177.6875 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 172.4608 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 52.0611 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -67.8219 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -70.51 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 171.4964 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 54.2783 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.885046 0.243313 1.117497 2 6 0 1.868022 0.117159 1.483592 3 1 0 1.799319 -0.831927 2.014964 4 1 0 1.648451 0.923851 2.182538 5 6 0 0.884333 0.166099 0.326286 6 6 0 -0.522737 -0.198058 0.794593 7 1 0 -0.473699 -1.207097 1.210001 8 1 0 -0.788381 0.465194 1.622709 9 6 0 -1.637934 -0.143719 -0.252553 10 1 0 -1.253330 -0.512361 -1.204207 11 6 0 -2.826089 -0.996761 0.163217 12 1 0 -2.544388 -2.046453 0.244169 13 1 0 -3.627000 -0.906503 -0.568799 14 1 0 -3.208775 -0.675986 1.136383 15 6 0 0.984027 1.471187 -0.441369 16 1 0 2.015765 1.644685 -0.740424 17 1 0 0.657801 2.291490 0.196652 18 1 0 0.349615 1.464665 -1.323838 19 8 0 1.212847 -0.950140 -0.593683 20 8 0 2.390612 -0.851045 -1.127653 21 8 0 -2.044634 1.191244 -0.524874 22 1 0 -2.515209 1.527658 0.239495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088245 0.000000 3 H 1.772115 1.089881 0.000000 4 H 1.768223 1.089720 1.770197 0.000000 5 C 2.152866 1.519670 2.164461 2.145631 0.000000 6 C 3.451386 2.507950 2.698711 2.810538 1.527013 7 H 3.659702 2.704102 2.440355 3.160742 2.123881 8 H 3.714639 2.682716 2.921058 2.542032 2.137321 9 C 4.741748 3.920967 4.174922 4.227256 2.606313 10 H 4.804947 4.166941 4.447904 4.685411 2.715202 11 C 5.921613 5.001888 4.985031 5.271424 3.891794 12 H 5.956886 5.068210 4.845470 5.491801 4.081452 13 H 6.824398 5.954449 6.010518 6.224984 4.722687 14 H 6.162802 5.150098 5.086967 5.219824 4.256630 15 C 2.748020 2.514023 3.464478 2.761507 1.517395 16 H 2.484223 2.702112 3.711148 3.032858 2.145746 17 H 3.162848 2.801529 3.790126 2.606831 2.141357 18 H 3.725618 3.464534 4.303903 3.778111 2.166819 19 O 2.673708 2.425583 2.676371 3.377720 1.483325 20 O 2.546131 2.833569 3.197817 3.828631 2.327530 21 O 5.281827 4.527303 5.031895 4.586987 3.217800 22 H 5.619892 4.769696 5.228296 4.634227 3.663094 6 7 8 9 10 6 C 0.000000 7 H 1.092305 0.000000 8 H 1.093730 1.750974 0.000000 9 C 1.530729 2.150646 2.146886 0.000000 10 H 2.151222 2.630377 3.027085 1.090625 0.000000 11 C 2.518331 2.583357 2.901669 1.520611 2.139641 12 H 2.794030 2.434153 3.360402 2.165361 2.473471 13 H 3.463694 3.632876 3.839533 2.153656 2.488654 14 H 2.749552 2.787138 2.719763 2.163329 3.054325 15 C 2.565993 3.467736 2.900667 3.085166 3.085798 16 H 3.492273 4.258433 3.852121 4.097062 3.943973 17 H 2.819407 3.814090 2.731381 3.376748 3.671023 18 H 2.830795 3.773129 3.313023 2.772166 2.548015 19 O 2.346314 2.482688 3.304614 2.982220 2.578065 20 O 3.550919 3.714253 4.404880 4.182737 3.660448 21 O 2.446900 3.351069 2.591801 1.421861 1.997479 22 H 2.693728 3.548032 2.454393 1.950698 2.799695 11 12 13 14 15 11 C 0.000000 12 H 1.089844 0.000000 13 H 1.088785 1.769873 0.000000 14 H 1.093800 1.765116 1.770790 0.000000 15 C 4.579658 5.029260 5.189529 4.967820 0.000000 16 H 5.589038 5.948858 6.195063 6.016954 1.088126 17 H 4.790741 5.392033 5.401166 4.963811 1.089216 18 H 4.284279 4.812676 4.691054 4.826719 1.086863 19 O 4.109510 4.002588 4.840107 4.755947 2.436879 20 O 5.376016 5.259764 6.043761 6.042321 2.800398 21 O 2.423119 3.365094 2.627994 2.757090 3.042717 22 H 2.544633 3.574233 2.795453 2.478203 3.565307 16 17 18 19 20 16 H 0.000000 17 H 1.772155 0.000000 18 H 1.774495 1.757984 0.000000 19 O 2.720170 3.382435 2.666379 0.000000 20 O 2.553258 3.825172 3.093003 1.296948 0.000000 21 O 4.091321 3.005710 2.538805 3.898902 4.919928 22 H 4.637203 3.263934 3.264230 4.553248 5.620889 21 22 21 O 0.000000 22 H 0.958580 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.882481 0.304712 1.103857 2 6 0 1.865927 0.183172 1.472806 3 1 0 1.803952 -0.747467 2.036641 4 1 0 1.638863 1.011796 2.143115 5 6 0 0.883673 0.184142 0.313248 6 6 0 -0.521179 -0.174833 0.792095 7 1 0 -0.464760 -1.168461 1.242260 8 1 0 -0.793373 0.514544 1.596405 9 6 0 -1.635149 -0.165707 -0.257724 10 1 0 -1.246151 -0.563985 -1.195550 11 6 0 -2.817124 -1.013325 0.185826 12 1 0 -2.527208 -2.057296 0.303441 13 1 0 -3.617592 -0.954877 -0.549896 14 1 0 -3.203857 -0.662123 1.146811 15 6 0 0.974173 1.462626 -0.499017 16 1 0 2.004960 1.633918 -0.802588 17 1 0 0.640444 2.301889 0.109796 18 1 0 0.341201 1.420479 -1.381538 19 8 0 1.222481 -0.960613 -0.567092 20 8 0 2.400247 -0.870642 -1.102673 21 8 0 -2.052032 1.155730 -0.576633 22 1 0 -2.526452 1.514629 0.175027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5626244 0.9663448 0.9294048 ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36440 -19.31505 -19.25815 -10.36215 -10.34575 Alpha occ. eigenvalues -- -10.29731 -10.28522 -10.28372 -10.27702 -1.30090 Alpha occ. eigenvalues -- -1.13542 -0.99274 -0.89095 -0.86820 -0.80262 Alpha occ. eigenvalues -- -0.79885 -0.71580 -0.67340 -0.60728 -0.59716 Alpha occ. eigenvalues -- -0.59696 -0.56583 -0.55468 -0.54155 -0.52082 Alpha occ. eigenvalues -- -0.50177 -0.48895 -0.48205 -0.47410 -0.46990 Alpha occ. eigenvalues -- -0.45511 -0.44252 -0.42988 -0.41136 -0.36630 Alpha occ. eigenvalues -- -0.35842 -0.35578 Alpha virt. eigenvalues -- 0.02490 0.03409 0.03758 0.04068 0.05236 Alpha virt. eigenvalues -- 0.05420 0.05471 0.05884 0.06789 0.07628 Alpha virt. eigenvalues -- 0.07753 0.08045 0.08645 0.09927 0.10501 Alpha virt. eigenvalues -- 0.10845 0.11265 0.12068 0.12401 0.12799 Alpha virt. eigenvalues -- 0.13199 0.13438 0.13754 0.14111 0.14295 Alpha virt. eigenvalues -- 0.14578 0.15028 0.15474 0.15585 0.16992 Alpha virt. eigenvalues -- 0.17540 0.17967 0.18105 0.18878 0.19206 Alpha virt. eigenvalues -- 0.19378 0.20327 0.20437 0.21060 0.21526 Alpha virt. eigenvalues -- 0.21858 0.22493 0.22959 0.23717 0.24211 Alpha virt. eigenvalues -- 0.24385 0.24840 0.25340 0.25786 0.26680 Alpha virt. eigenvalues -- 0.26992 0.27111 0.27738 0.28198 0.28719 Alpha virt. eigenvalues -- 0.29274 0.29549 0.30228 0.30784 0.31191 Alpha virt. eigenvalues -- 0.31652 0.32157 0.32709 0.33020 0.33529 Alpha virt. eigenvalues -- 0.34317 0.34648 0.35301 0.35394 0.35858 Alpha virt. eigenvalues -- 0.36039 0.36686 0.36983 0.37628 0.37973 Alpha virt. eigenvalues -- 0.38148 0.38601 0.39209 0.39789 0.40151 Alpha virt. eigenvalues -- 0.40381 0.40890 0.41333 0.41433 0.41968 Alpha virt. eigenvalues -- 0.42474 0.42872 0.43105 0.43690 0.43907 Alpha virt. eigenvalues -- 0.44773 0.45140 0.45632 0.45782 0.46289 Alpha virt. eigenvalues -- 0.46871 0.47459 0.47827 0.48204 0.48347 Alpha virt. eigenvalues -- 0.49397 0.49850 0.50012 0.50247 0.50857 Alpha virt. eigenvalues -- 0.50920 0.51809 0.52621 0.53219 0.53886 Alpha virt. eigenvalues -- 0.54146 0.54591 0.54898 0.55469 0.55887 Alpha virt. eigenvalues -- 0.56214 0.56563 0.56873 0.57641 0.58677 Alpha virt. eigenvalues -- 0.58904 0.59896 0.60045 0.61221 0.61727 Alpha virt. eigenvalues -- 0.62101 0.63044 0.63349 0.64060 0.64528 Alpha virt. eigenvalues -- 0.65662 0.66156 0.66502 0.66666 0.68888 Alpha virt. eigenvalues -- 0.69184 0.69925 0.70449 0.70500 0.71547 Alpha virt. eigenvalues -- 0.72220 0.72590 0.73396 0.73549 0.74014 Alpha virt. eigenvalues -- 0.75642 0.76045 0.76467 0.77154 0.78507 Alpha virt. eigenvalues -- 0.78806 0.79461 0.79770 0.80237 0.81611 Alpha virt. eigenvalues -- 0.81817 0.82098 0.82782 0.82994 0.84029 Alpha virt. eigenvalues -- 0.84846 0.85258 0.85747 0.86138 0.86941 Alpha virt. eigenvalues -- 0.87372 0.88108 0.88262 0.88945 0.89284 Alpha virt. eigenvalues -- 0.89815 0.91013 0.91267 0.91784 0.92131 Alpha virt. eigenvalues -- 0.92785 0.93069 0.93555 0.94016 0.94463 Alpha virt. eigenvalues -- 0.95340 0.95559 0.96634 0.97391 0.98242 Alpha virt. eigenvalues -- 0.98665 0.99401 1.00316 1.00548 1.01025 Alpha virt. eigenvalues -- 1.01328 1.02373 1.03016 1.03717 1.04625 Alpha virt. eigenvalues -- 1.04705 1.05785 1.06098 1.06455 1.06653 Alpha virt. eigenvalues -- 1.07913 1.08450 1.09200 1.09889 1.10486 Alpha virt. eigenvalues -- 1.10749 1.12013 1.12238 1.13546 1.14002 Alpha virt. eigenvalues -- 1.14439 1.14869 1.15445 1.16260 1.16528 Alpha virt. eigenvalues -- 1.17517 1.18349 1.18781 1.19715 1.20628 Alpha virt. eigenvalues -- 1.21336 1.21790 1.22455 1.22745 1.23665 Alpha virt. eigenvalues -- 1.25312 1.26059 1.26367 1.27230 1.28774 Alpha virt. eigenvalues -- 1.28895 1.29759 1.30859 1.30880 1.31673 Alpha virt. eigenvalues -- 1.33316 1.33630 1.34085 1.34704 1.34975 Alpha virt. eigenvalues -- 1.35937 1.36757 1.37063 1.37854 1.38690 Alpha virt. eigenvalues -- 1.39437 1.40583 1.41500 1.42131 1.42396 Alpha virt. eigenvalues -- 1.43746 1.44018 1.44714 1.44987 1.46112 Alpha virt. eigenvalues -- 1.46739 1.47051 1.47553 1.47920 1.49441 Alpha virt. eigenvalues -- 1.50404 1.51317 1.52045 1.52249 1.53383 Alpha virt. eigenvalues -- 1.53973 1.55155 1.55802 1.56250 1.57278 Alpha virt. eigenvalues -- 1.57361 1.58005 1.58449 1.59655 1.60447 Alpha virt. eigenvalues -- 1.60831 1.61295 1.61664 1.62104 1.62508 Alpha virt. eigenvalues -- 1.63683 1.63892 1.64793 1.65240 1.66726 Alpha virt. eigenvalues -- 1.67524 1.67912 1.68292 1.69371 1.69800 Alpha virt. eigenvalues -- 1.70069 1.71291 1.71780 1.72801 1.73166 Alpha virt. eigenvalues -- 1.74235 1.74812 1.75327 1.76189 1.77054 Alpha virt. eigenvalues -- 1.77804 1.78169 1.78871 1.79392 1.80084 Alpha virt. eigenvalues -- 1.80871 1.81645 1.82374 1.84218 1.84828 Alpha virt. eigenvalues -- 1.85256 1.86574 1.87397 1.87887 1.88290 Alpha virt. eigenvalues -- 1.89363 1.90576 1.91846 1.92333 1.93146 Alpha virt. eigenvalues -- 1.93722 1.94760 1.95303 1.96143 1.97013 Alpha virt. eigenvalues -- 1.97406 1.98243 1.99276 2.00150 2.00557 Alpha virt. eigenvalues -- 2.02083 2.02712 2.02979 2.04878 2.06423 Alpha virt. eigenvalues -- 2.07559 2.08052 2.08722 2.10140 2.11598 Alpha virt. eigenvalues -- 2.12359 2.12943 2.13600 2.14653 2.15533 Alpha virt. eigenvalues -- 2.16084 2.17092 2.17804 2.18846 2.19817 Alpha virt. eigenvalues -- 2.21088 2.22040 2.23777 2.24838 2.25020 Alpha virt. eigenvalues -- 2.25190 2.25830 2.26752 2.28803 2.29383 Alpha virt. eigenvalues -- 2.29836 2.31864 2.32594 2.33015 2.35103 Alpha virt. eigenvalues -- 2.36062 2.37180 2.38439 2.39672 2.39969 Alpha virt. eigenvalues -- 2.42242 2.43111 2.44694 2.46355 2.47280 Alpha virt. eigenvalues -- 2.48392 2.52388 2.52902 2.53879 2.55451 Alpha virt. eigenvalues -- 2.57670 2.58037 2.59700 2.61352 2.62168 Alpha virt. eigenvalues -- 2.66423 2.68053 2.68960 2.69911 2.70813 Alpha virt. eigenvalues -- 2.73239 2.74192 2.76063 2.77280 2.80547 Alpha virt. eigenvalues -- 2.81393 2.82428 2.85151 2.86367 2.90861 Alpha virt. eigenvalues -- 2.93135 2.95285 2.97321 2.97466 2.99793 Alpha virt. eigenvalues -- 3.01395 3.03244 3.06511 3.08220 3.09425 Alpha virt. eigenvalues -- 3.10509 3.12265 3.15801 3.19838 3.23318 Alpha virt. eigenvalues -- 3.24381 3.25163 3.26088 3.27660 3.28619 Alpha virt. eigenvalues -- 3.30958 3.31580 3.35213 3.35675 3.37808 Alpha virt. eigenvalues -- 3.38384 3.40212 3.41645 3.42313 3.42896 Alpha virt. eigenvalues -- 3.44570 3.46031 3.46251 3.47600 3.48501 Alpha virt. eigenvalues -- 3.49995 3.52678 3.52974 3.53850 3.55504 Alpha virt. eigenvalues -- 3.56140 3.56755 3.57554 3.58405 3.59057 Alpha virt. eigenvalues -- 3.60524 3.61242 3.62390 3.63318 3.64256 Alpha virt. eigenvalues -- 3.65229 3.66318 3.67167 3.69134 3.70030 Alpha virt. eigenvalues -- 3.71698 3.72210 3.73276 3.74739 3.74979 Alpha virt. eigenvalues -- 3.75576 3.76334 3.76615 3.78711 3.80226 Alpha virt. eigenvalues -- 3.81924 3.83127 3.84166 3.85257 3.86293 Alpha virt. eigenvalues -- 3.86659 3.88713 3.89646 3.89755 3.91158 Alpha virt. eigenvalues -- 3.92011 3.93247 3.94348 3.94623 3.96507 Alpha virt. eigenvalues -- 3.98573 3.98704 3.99399 4.00519 4.02959 Alpha virt. eigenvalues -- 4.03174 4.04140 4.05305 4.06347 4.07814 Alpha virt. eigenvalues -- 4.08140 4.09711 4.10242 4.11475 4.14814 Alpha virt. eigenvalues -- 4.15544 4.16224 4.17665 4.19348 4.19397 Alpha virt. eigenvalues -- 4.21387 4.22765 4.24373 4.25094 4.27083 Alpha virt. eigenvalues -- 4.28296 4.29294 4.32448 4.33449 4.35386 Alpha virt. eigenvalues -- 4.36422 4.37827 4.40994 4.41972 4.43280 Alpha virt. eigenvalues -- 4.43897 4.45191 4.46596 4.47792 4.49427 Alpha virt. eigenvalues -- 4.50103 4.50991 4.52861 4.53591 4.55098 Alpha virt. eigenvalues -- 4.56609 4.58600 4.59328 4.59859 4.60515 Alpha virt. eigenvalues -- 4.62366 4.63895 4.64686 4.66523 4.67844 Alpha virt. eigenvalues -- 4.68542 4.69209 4.70431 4.73441 4.74796 Alpha virt. eigenvalues -- 4.75241 4.76998 4.77541 4.78442 4.79092 Alpha virt. eigenvalues -- 4.82259 4.82500 4.84579 4.85086 4.86861 Alpha virt. eigenvalues -- 4.89697 4.90044 4.91201 4.93329 4.94968 Alpha virt. eigenvalues -- 4.96450 4.97807 4.98665 5.01798 5.03665 Alpha virt. eigenvalues -- 5.05388 5.07472 5.08229 5.09311 5.10825 Alpha virt. eigenvalues -- 5.12601 5.13135 5.13935 5.15327 5.16593 Alpha virt. eigenvalues -- 5.18437 5.19226 5.20551 5.21009 5.22403 Alpha virt. eigenvalues -- 5.25732 5.25921 5.27256 5.28523 5.29117 Alpha virt. eigenvalues -- 5.30651 5.32623 5.34424 5.35158 5.38231 Alpha virt. eigenvalues -- 5.39130 5.40393 5.42798 5.46389 5.47996 Alpha virt. eigenvalues -- 5.50199 5.51112 5.51620 5.55040 5.55696 Alpha virt. eigenvalues -- 5.57433 5.59658 5.61922 5.63912 5.65956 Alpha virt. eigenvalues -- 5.66799 5.70961 5.76212 5.80268 5.81516 Alpha virt. eigenvalues -- 5.83855 5.85057 5.88909 5.89119 5.90957 Alpha virt. eigenvalues -- 5.92761 5.94718 5.95603 5.98677 5.99364 Alpha virt. eigenvalues -- 6.04897 6.05915 6.06771 6.07647 6.11490 Alpha virt. eigenvalues -- 6.13566 6.15181 6.26478 6.28547 6.29060 Alpha virt. eigenvalues -- 6.31241 6.40212 6.43352 6.47359 6.49897 Alpha virt. eigenvalues -- 6.52131 6.55432 6.57139 6.60829 6.63570 Alpha virt. eigenvalues -- 6.65419 6.66993 6.67565 6.67828 6.70890 Alpha virt. eigenvalues -- 6.72808 6.76547 6.79016 6.82274 6.83893 Alpha virt. eigenvalues -- 6.84927 6.95359 7.01140 7.03997 7.06609 Alpha virt. eigenvalues -- 7.08102 7.15727 7.17703 7.21461 7.25160 Alpha virt. eigenvalues -- 7.29681 7.32292 7.36469 7.43893 7.50640 Alpha virt. eigenvalues -- 7.53214 7.62950 7.84606 7.91332 8.03079 Alpha virt. eigenvalues -- 8.32505 8.41573 13.72421 15.84106 16.56389 Alpha virt. eigenvalues -- 17.61825 17.79774 17.95652 18.28710 18.84350 Alpha virt. eigenvalues -- 19.78323 Beta occ. eigenvalues -- -19.35536 -19.29831 -19.25815 -10.36249 -10.34574 Beta occ. eigenvalues -- -10.29732 -10.28501 -10.28372 -10.27685 -1.27219 Beta occ. eigenvalues -- -1.13539 -0.97231 -0.87902 -0.85852 -0.80139 Beta occ. eigenvalues -- -0.79812 -0.71534 -0.66306 -0.60429 -0.59025 Beta occ. eigenvalues -- -0.56763 -0.55858 -0.54498 -0.52381 -0.51744 Beta occ. eigenvalues -- -0.49704 -0.48590 -0.47671 -0.46895 -0.46073 Beta occ. eigenvalues -- -0.45441 -0.43006 -0.42873 -0.40935 -0.36500 Beta occ. eigenvalues -- -0.33945 Beta virt. eigenvalues -- -0.02394 0.02494 0.03426 0.03766 0.04090 Beta virt. eigenvalues -- 0.05261 0.05434 0.05483 0.05929 0.06814 Beta virt. eigenvalues -- 0.07643 0.07775 0.08052 0.08682 0.09991 Beta virt. eigenvalues -- 0.10541 0.10858 0.11301 0.12105 0.12423 Beta virt. eigenvalues -- 0.12811 0.13318 0.13469 0.13802 0.14204 Beta virt. eigenvalues -- 0.14333 0.14631 0.15030 0.15523 0.15623 Beta virt. eigenvalues -- 0.17032 0.17590 0.17986 0.18188 0.18900 Beta virt. eigenvalues -- 0.19300 0.19723 0.20456 0.20508 0.21113 Beta virt. eigenvalues -- 0.21626 0.21995 0.22626 0.22963 0.23785 Beta virt. eigenvalues -- 0.24222 0.24431 0.25105 0.25412 0.26159 Beta virt. eigenvalues -- 0.26707 0.27022 0.27246 0.27857 0.28312 Beta virt. eigenvalues -- 0.28779 0.29448 0.29883 0.30342 0.30902 Beta virt. eigenvalues -- 0.31353 0.31677 0.32200 0.32858 0.33069 Beta virt. eigenvalues -- 0.33571 0.34334 0.34671 0.35389 0.35436 Beta virt. eigenvalues -- 0.35864 0.36045 0.36716 0.36993 0.37706 Beta virt. eigenvalues -- 0.38005 0.38229 0.38604 0.39222 0.39791 Beta virt. eigenvalues -- 0.40166 0.40406 0.40902 0.41361 0.41525 Beta virt. eigenvalues -- 0.41992 0.42489 0.42892 0.43148 0.43761 Beta virt. eigenvalues -- 0.43962 0.44787 0.45168 0.45671 0.45819 Beta virt. eigenvalues -- 0.46316 0.46874 0.47470 0.47863 0.48224 Beta virt. eigenvalues -- 0.48362 0.49424 0.49865 0.50072 0.50269 Beta virt. eigenvalues -- 0.50873 0.50966 0.51832 0.52669 0.53235 Beta virt. eigenvalues -- 0.53978 0.54176 0.54615 0.54940 0.55491 Beta virt. eigenvalues -- 0.55892 0.56227 0.56602 0.56896 0.57676 Beta virt. eigenvalues -- 0.58691 0.58969 0.59907 0.60077 0.61254 Beta virt. eigenvalues -- 0.61771 0.62140 0.63081 0.63424 0.64095 Beta virt. eigenvalues -- 0.64553 0.65691 0.66174 0.66551 0.66790 Beta virt. eigenvalues -- 0.68919 0.69262 0.70046 0.70520 0.70630 Beta virt. eigenvalues -- 0.71574 0.72308 0.72642 0.73472 0.73680 Beta virt. eigenvalues -- 0.74033 0.75697 0.76118 0.76533 0.77169 Beta virt. eigenvalues -- 0.78567 0.78919 0.79580 0.79873 0.80259 Beta virt. eigenvalues -- 0.81659 0.82065 0.82236 0.82850 0.83105 Beta virt. eigenvalues -- 0.84097 0.84878 0.85430 0.85788 0.86189 Beta virt. eigenvalues -- 0.86977 0.87421 0.88149 0.88329 0.88985 Beta virt. eigenvalues -- 0.89397 0.89846 0.91084 0.91358 0.91821 Beta virt. eigenvalues -- 0.92212 0.92899 0.93102 0.93644 0.94084 Beta virt. eigenvalues -- 0.94566 0.95440 0.95596 0.96743 0.97457 Beta virt. eigenvalues -- 0.98282 0.98716 0.99491 1.00425 1.00625 Beta virt. eigenvalues -- 1.01106 1.01336 1.02483 1.03057 1.03851 Beta virt. eigenvalues -- 1.04687 1.04849 1.05861 1.06168 1.06583 Beta virt. eigenvalues -- 1.06776 1.07993 1.08506 1.09271 1.09943 Beta virt. eigenvalues -- 1.10495 1.10802 1.12075 1.12287 1.13564 Beta virt. eigenvalues -- 1.14034 1.14447 1.14919 1.15478 1.16263 Beta virt. eigenvalues -- 1.16577 1.17542 1.18374 1.18822 1.19768 Beta virt. eigenvalues -- 1.20672 1.21364 1.21837 1.22498 1.22771 Beta virt. eigenvalues -- 1.23693 1.25373 1.26097 1.26396 1.27328 Beta virt. eigenvalues -- 1.28786 1.28924 1.29817 1.30890 1.30927 Beta virt. eigenvalues -- 1.31679 1.33359 1.33736 1.34150 1.34723 Beta virt. eigenvalues -- 1.35040 1.35960 1.36803 1.37108 1.37922 Beta virt. eigenvalues -- 1.38708 1.39494 1.40644 1.41669 1.42179 Beta virt. eigenvalues -- 1.42775 1.43871 1.44079 1.44801 1.45110 Beta virt. eigenvalues -- 1.46214 1.46783 1.47143 1.47593 1.48039 Beta virt. eigenvalues -- 1.49471 1.50467 1.51596 1.52136 1.52442 Beta virt. eigenvalues -- 1.53464 1.54066 1.55245 1.55871 1.56332 Beta virt. eigenvalues -- 1.57362 1.57408 1.58030 1.58484 1.59711 Beta virt. eigenvalues -- 1.60482 1.60871 1.61331 1.61709 1.62193 Beta virt. eigenvalues -- 1.62588 1.63729 1.63912 1.64837 1.65326 Beta virt. eigenvalues -- 1.66768 1.67604 1.68000 1.68354 1.69495 Beta virt. eigenvalues -- 1.69880 1.70096 1.71413 1.71995 1.72842 Beta virt. eigenvalues -- 1.73229 1.74273 1.74987 1.75401 1.76235 Beta virt. eigenvalues -- 1.77175 1.77858 1.78294 1.78891 1.79421 Beta virt. eigenvalues -- 1.80187 1.80919 1.81708 1.82442 1.84267 Beta virt. eigenvalues -- 1.84895 1.85302 1.86698 1.87458 1.88011 Beta virt. eigenvalues -- 1.88385 1.89550 1.90638 1.91934 1.92380 Beta virt. eigenvalues -- 1.93299 1.93885 1.94925 1.95373 1.96289 Beta virt. eigenvalues -- 1.97123 1.97534 1.98310 1.99419 2.00318 Beta virt. eigenvalues -- 2.00703 2.02142 2.02880 2.03286 2.04926 Beta virt. eigenvalues -- 2.06602 2.07704 2.08228 2.08829 2.10239 Beta virt. eigenvalues -- 2.11890 2.12480 2.13147 2.13792 2.14926 Beta virt. eigenvalues -- 2.15654 2.16447 2.17334 2.18183 2.18984 Beta virt. eigenvalues -- 2.20223 2.21436 2.22935 2.24056 2.25015 Beta virt. eigenvalues -- 2.25401 2.25578 2.26401 2.27091 2.28991 Beta virt. eigenvalues -- 2.29574 2.30053 2.32201 2.32704 2.33174 Beta virt. eigenvalues -- 2.35693 2.36490 2.37471 2.38603 2.40168 Beta virt. eigenvalues -- 2.40230 2.42519 2.43213 2.44828 2.46534 Beta virt. eigenvalues -- 2.47480 2.48714 2.52601 2.53112 2.54149 Beta virt. eigenvalues -- 2.55659 2.57989 2.58292 2.60029 2.61616 Beta virt. eigenvalues -- 2.62460 2.66877 2.68178 2.69476 2.70285 Beta virt. eigenvalues -- 2.71078 2.73577 2.74318 2.76215 2.77448 Beta virt. eigenvalues -- 2.80932 2.81574 2.82575 2.85205 2.86488 Beta virt. eigenvalues -- 2.91119 2.93312 2.95392 2.97527 2.97865 Beta virt. eigenvalues -- 3.00055 3.01571 3.03505 3.06695 3.08509 Beta virt. eigenvalues -- 3.09686 3.10716 3.12468 3.15902 3.19961 Beta virt. eigenvalues -- 3.23364 3.24554 3.25689 3.26389 3.27822 Beta virt. eigenvalues -- 3.29176 3.31030 3.31716 3.35415 3.35956 Beta virt. eigenvalues -- 3.37941 3.38474 3.40420 3.41729 3.42386 Beta virt. eigenvalues -- 3.42969 3.44892 3.46113 3.46340 3.47761 Beta virt. eigenvalues -- 3.48545 3.50158 3.52716 3.53098 3.53910 Beta virt. eigenvalues -- 3.55600 3.56389 3.56835 3.57600 3.58476 Beta virt. eigenvalues -- 3.59105 3.60595 3.61276 3.62438 3.63355 Beta virt. eigenvalues -- 3.64327 3.65265 3.66365 3.67259 3.69192 Beta virt. eigenvalues -- 3.70153 3.71753 3.72244 3.73334 3.74784 Beta virt. eigenvalues -- 3.75021 3.75742 3.76395 3.76664 3.78766 Beta virt. eigenvalues -- 3.80251 3.81949 3.83234 3.84199 3.85346 Beta virt. eigenvalues -- 3.86374 3.86691 3.88795 3.89718 3.89816 Beta virt. eigenvalues -- 3.91234 3.92106 3.93309 3.94416 3.94658 Beta virt. eigenvalues -- 3.96554 3.98622 3.98776 3.99443 4.00596 Beta virt. eigenvalues -- 4.03063 4.03197 4.04247 4.05430 4.06415 Beta virt. eigenvalues -- 4.07836 4.08193 4.09745 4.10339 4.11553 Beta virt. eigenvalues -- 4.14902 4.15595 4.16269 4.17736 4.19386 Beta virt. eigenvalues -- 4.19496 4.21417 4.22917 4.24596 4.25126 Beta virt. eigenvalues -- 4.27328 4.28370 4.29371 4.32526 4.33515 Beta virt. eigenvalues -- 4.35660 4.36600 4.38099 4.41215 4.42054 Beta virt. eigenvalues -- 4.43323 4.44045 4.45509 4.46682 4.47940 Beta virt. eigenvalues -- 4.49626 4.50175 4.51104 4.53093 4.53667 Beta virt. eigenvalues -- 4.55164 4.56683 4.58831 4.59704 4.59901 Beta virt. eigenvalues -- 4.60829 4.62465 4.63957 4.64922 4.66601 Beta virt. eigenvalues -- 4.67950 4.68608 4.69548 4.71004 4.73639 Beta virt. eigenvalues -- 4.75255 4.75341 4.77385 4.78371 4.78684 Beta virt. eigenvalues -- 4.79932 4.82405 4.82806 4.84610 4.85234 Beta virt. eigenvalues -- 4.87008 4.89789 4.90343 4.91357 4.93638 Beta virt. eigenvalues -- 4.95343 4.96596 4.98120 4.98761 5.01831 Beta virt. eigenvalues -- 5.03758 5.05438 5.07559 5.08337 5.09363 Beta virt. eigenvalues -- 5.10924 5.12665 5.13236 5.13997 5.15384 Beta virt. eigenvalues -- 5.16674 5.18537 5.19261 5.20595 5.21028 Beta virt. eigenvalues -- 5.22521 5.25802 5.26026 5.27336 5.28586 Beta virt. eigenvalues -- 5.29208 5.30672 5.32765 5.34478 5.35238 Beta virt. eigenvalues -- 5.38271 5.39189 5.40420 5.42859 5.46448 Beta virt. eigenvalues -- 5.48022 5.50224 5.51152 5.51650 5.55124 Beta virt. eigenvalues -- 5.55793 5.57458 5.59727 5.61948 5.63996 Beta virt. eigenvalues -- 5.66003 5.66859 5.71008 5.76433 5.80974 Beta virt. eigenvalues -- 5.81565 5.84003 5.85154 5.88950 5.89530 Beta virt. eigenvalues -- 5.91181 5.92883 5.94790 5.95848 5.98881 Beta virt. eigenvalues -- 5.99714 6.05003 6.06345 6.07469 6.08225 Beta virt. eigenvalues -- 6.13149 6.13869 6.15452 6.28211 6.30045 Beta virt. eigenvalues -- 6.32313 6.34494 6.40338 6.44419 6.48080 Beta virt. eigenvalues -- 6.50647 6.53985 6.55699 6.57519 6.61983 Beta virt. eigenvalues -- 6.64596 6.66202 6.67715 6.68871 6.68997 Beta virt. eigenvalues -- 6.71146 6.74067 6.76987 6.79875 6.82443 Beta virt. eigenvalues -- 6.89088 6.89840 6.96975 7.03169 7.05349 Beta virt. eigenvalues -- 7.07720 7.10193 7.16177 7.18164 7.23213 Beta virt. eigenvalues -- 7.28368 7.30742 7.32436 7.39246 7.45357 Beta virt. eigenvalues -- 7.51513 7.55669 7.62969 7.85663 7.91394 Beta virt. eigenvalues -- 8.04351 8.32514 8.42597 13.75215 15.85427 Beta virt. eigenvalues -- 16.56435 17.61841 17.79786 17.95680 18.28718 Beta virt. eigenvalues -- 18.84359 19.78354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.393773 0.470160 -0.004089 -0.002487 -0.075834 0.004787 2 C 0.470160 7.301772 0.538888 0.433960 -0.684420 -0.156490 3 H -0.004089 0.538888 0.411223 0.000851 -0.117229 -0.034211 4 H -0.002487 0.433960 0.000851 0.383227 0.018713 -0.018876 5 C -0.075834 -0.684420 -0.117229 0.018713 7.502841 -0.821384 6 C 0.004787 -0.156490 -0.034211 -0.018876 -0.821384 7.027102 7 H -0.016143 -0.191776 -0.042963 -0.004256 -0.268592 0.474698 8 H -0.001619 -0.042427 -0.001684 -0.019286 -0.031553 0.207663 9 C 0.002790 -0.003665 0.001479 0.004764 0.199823 -0.168809 10 H -0.000184 -0.001843 0.000443 0.000119 0.101424 -0.094098 11 C -0.000035 -0.002468 -0.000280 0.001564 -0.077400 0.081976 12 H 0.000059 -0.000943 -0.000037 -0.000188 0.001971 -0.008613 13 H -0.000061 0.000340 -0.000036 0.000135 -0.003842 0.000325 14 H 0.000053 0.002322 0.000061 0.000487 -0.007974 -0.003346 15 C -0.067345 -0.192271 0.000766 -0.031757 -0.882162 0.041739 16 H -0.009200 -0.083772 -0.004038 -0.009285 -0.153311 0.028303 17 H -0.001511 -0.030371 -0.002837 -0.002702 0.042043 0.014280 18 H -0.005806 0.024055 0.002226 0.001657 -0.142628 -0.048177 19 O -0.004909 0.101106 0.034732 -0.002735 -0.403544 0.050235 20 O 0.013034 0.071407 0.008910 0.000364 -0.277991 0.012217 21 O 0.000791 0.003381 0.000546 -0.000961 0.015967 0.045496 22 H -0.000041 -0.003106 0.000070 -0.000783 0.010109 0.015058 7 8 9 10 11 12 1 H -0.016143 -0.001619 0.002790 -0.000184 -0.000035 0.000059 2 C -0.191776 -0.042427 -0.003665 -0.001843 -0.002468 -0.000943 3 H -0.042963 -0.001684 0.001479 0.000443 -0.000280 -0.000037 4 H -0.004256 -0.019286 0.004764 0.000119 0.001564 -0.000188 5 C -0.268592 -0.031553 0.199823 0.101424 -0.077400 0.001971 6 C 0.474698 0.207663 -0.168809 -0.094098 0.081976 -0.008613 7 H 0.760759 -0.042554 -0.049688 -0.006994 -0.035004 -0.005823 8 H -0.042554 0.536978 -0.020725 0.013861 -0.064354 0.001325 9 C -0.049688 -0.020725 5.719444 0.412030 -0.351808 -0.004512 10 H -0.006994 0.013861 0.412030 0.561424 -0.227809 -0.004662 11 C -0.035004 -0.064354 -0.351808 -0.227809 6.665680 0.414639 12 H -0.005823 0.001325 -0.004512 -0.004662 0.414639 0.338172 13 H 0.005956 -0.006589 -0.061539 -0.020993 0.469503 0.000209 14 H -0.011856 -0.014843 -0.039184 -0.011468 0.412196 0.003523 15 C 0.096825 0.019815 -0.047534 -0.028130 -0.010428 -0.000548 16 H 0.008859 0.004089 -0.002007 -0.003304 0.000094 -0.000042 17 H 0.008340 -0.005715 -0.003847 -0.002688 0.002177 0.000088 18 H 0.005880 0.004032 -0.002412 -0.002821 -0.006687 -0.000521 19 O -0.002597 0.002912 0.006746 -0.058571 0.012679 -0.000633 20 O -0.007336 -0.005398 -0.008492 0.011266 -0.001763 0.000409 21 O -0.012002 0.017352 -0.246009 -0.123011 0.076508 -0.002966 22 H 0.000782 -0.008575 -0.020604 0.002840 0.012506 0.000988 13 14 15 16 17 18 1 H -0.000061 0.000053 -0.067345 -0.009200 -0.001511 -0.005806 2 C 0.000340 0.002322 -0.192271 -0.083772 -0.030371 0.024055 3 H -0.000036 0.000061 0.000766 -0.004038 -0.002837 0.002226 4 H 0.000135 0.000487 -0.031757 -0.009285 -0.002702 0.001657 5 C -0.003842 -0.007974 -0.882162 -0.153311 0.042043 -0.142628 6 C 0.000325 -0.003346 0.041739 0.028303 0.014280 -0.048177 7 H 0.005956 -0.011856 0.096825 0.008859 0.008340 0.005880 8 H -0.006589 -0.014843 0.019815 0.004089 -0.005715 0.004032 9 C -0.061539 -0.039184 -0.047534 -0.002007 -0.003847 -0.002412 10 H -0.020993 -0.011468 -0.028130 -0.003304 -0.002688 -0.002821 11 C 0.469503 0.412196 -0.010428 0.000094 0.002177 -0.006687 12 H 0.000209 0.003523 -0.000548 -0.000042 0.000088 -0.000521 13 H 0.357558 0.004602 0.001932 0.000032 0.000215 0.000459 14 H 0.004602 0.376371 0.001662 -0.000022 -0.000043 -0.000252 15 C 0.001932 0.001662 7.034802 0.540694 0.343517 0.462333 16 H 0.000032 -0.000022 0.540694 0.436298 -0.012244 0.001848 17 H 0.000215 -0.000043 0.343517 -0.012244 0.377626 -0.027064 18 H 0.000459 -0.000252 0.462333 0.001848 -0.027064 0.422953 19 O 0.000852 0.000445 0.106184 -0.001234 -0.001024 0.038123 20 O -0.000303 -0.000080 0.037760 0.021818 0.001154 -0.000416 21 O 0.005416 0.009691 -0.032983 -0.000236 -0.003846 0.012474 22 H 0.007399 0.006640 0.005799 0.000950 0.001737 -0.004875 19 20 21 22 1 H -0.004909 0.013034 0.000791 -0.000041 2 C 0.101106 0.071407 0.003381 -0.003106 3 H 0.034732 0.008910 0.000546 0.000070 4 H -0.002735 0.000364 -0.000961 -0.000783 5 C -0.403544 -0.277991 0.015967 0.010109 6 C 0.050235 0.012217 0.045496 0.015058 7 H -0.002597 -0.007336 -0.012002 0.000782 8 H 0.002912 -0.005398 0.017352 -0.008575 9 C 0.006746 -0.008492 -0.246009 -0.020604 10 H -0.058571 0.011266 -0.123011 0.002840 11 C 0.012679 -0.001763 0.076508 0.012506 12 H -0.000633 0.000409 -0.002966 0.000988 13 H 0.000852 -0.000303 0.005416 0.007399 14 H 0.000445 -0.000080 0.009691 0.006640 15 C 0.106184 0.037760 -0.032983 0.005799 16 H -0.001234 0.021818 -0.000236 0.000950 17 H -0.001024 0.001154 -0.003846 0.001737 18 H 0.038123 -0.000416 0.012474 -0.004875 19 O 8.719782 -0.299826 -0.000326 -0.000562 20 O -0.299826 8.888901 0.001342 0.000123 21 O -0.000326 0.001342 8.774377 0.149176 22 H -0.000562 0.000123 0.149176 0.748160 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001231 0.001316 -0.002929 0.003304 0.003510 -0.009002 2 C 0.001316 0.002496 -0.023299 0.020726 0.095396 -0.087084 3 H -0.002929 -0.023299 0.001464 -0.000014 0.013846 0.005230 4 H 0.003304 0.020726 -0.000014 -0.000829 -0.006749 -0.006866 5 C 0.003510 0.095396 0.013846 -0.006749 0.009488 -0.113288 6 C -0.009002 -0.087084 0.005230 -0.006866 -0.113288 0.175391 7 H -0.000287 0.001373 0.003423 -0.003727 -0.090934 0.049527 8 H -0.000803 -0.007518 0.001089 -0.001588 -0.006125 -0.000254 9 C 0.000839 0.007476 -0.001048 0.001179 -0.002113 -0.032583 10 H -0.000045 -0.003019 -0.000251 -0.000043 -0.007624 0.001306 11 C 0.000007 0.001035 0.000206 0.000093 0.007674 0.004436 12 H 0.000013 0.000398 0.000085 0.000011 0.000905 -0.000749 13 H 0.000011 0.000010 -0.000009 -0.000013 -0.000113 0.000735 14 H -0.000031 -0.000346 -0.000029 0.000048 0.002025 -0.000733 15 C 0.005110 0.034116 0.003737 -0.004318 0.046064 0.005114 16 H 0.000016 -0.002481 0.000681 -0.001690 -0.000849 0.008175 17 H -0.001644 -0.012797 -0.000112 -0.000318 -0.009204 0.007343 18 H 0.001271 0.014062 0.000010 0.000798 0.007983 -0.013910 19 O -0.007458 -0.059389 0.001080 -0.000468 0.054596 0.020950 20 O 0.005191 0.014525 -0.003766 0.001712 -0.019679 -0.000057 21 O 0.000050 0.001065 0.000091 0.000031 0.001126 0.001220 22 H -0.000019 0.000093 -0.000008 0.000046 -0.000178 -0.000170 7 8 9 10 11 12 1 H -0.000287 -0.000803 0.000839 -0.000045 0.000007 0.000013 2 C 0.001373 -0.007518 0.007476 -0.003019 0.001035 0.000398 3 H 0.003423 0.001089 -0.001048 -0.000251 0.000206 0.000085 4 H -0.003727 -0.001588 0.001179 -0.000043 0.000093 0.000011 5 C -0.090934 -0.006125 -0.002113 -0.007624 0.007674 0.000905 6 C 0.049527 -0.000254 -0.032583 0.001306 0.004436 -0.000749 7 H 0.050134 0.000591 0.009494 0.011096 -0.018438 -0.002140 8 H 0.000591 0.011809 -0.003631 -0.003805 0.005360 -0.000092 9 C 0.009494 -0.003631 0.035321 -0.002532 -0.016796 -0.000921 10 H 0.011096 -0.003805 -0.002532 0.002752 -0.004183 0.000304 11 C -0.018438 0.005360 -0.016796 -0.004183 0.017268 0.001432 12 H -0.002140 -0.000092 -0.000921 0.000304 0.001432 0.000516 13 H 0.000510 0.000141 0.001814 0.000588 -0.002922 -0.000377 14 H -0.003196 0.000917 -0.003212 -0.001154 0.004206 0.000607 15 C -0.009138 0.002614 0.000147 0.004828 -0.000101 -0.000252 16 H 0.000607 0.000620 -0.002047 0.000419 -0.000030 -0.000007 17 H 0.002380 0.000296 -0.002399 0.000479 -0.000335 -0.000012 18 H -0.004792 0.000732 0.007680 -0.001315 0.000353 -0.000044 19 O 0.007993 0.003177 0.007216 -0.000814 0.000701 0.000180 20 O -0.001040 -0.001310 -0.003294 0.001622 -0.000328 -0.000074 21 O -0.000758 -0.000921 -0.000705 0.001537 -0.000057 0.000005 22 H 0.000367 -0.000747 0.000424 -0.000583 0.000137 0.000013 13 14 15 16 17 18 1 H 0.000011 -0.000031 0.005110 0.000016 -0.001644 0.001271 2 C 0.000010 -0.000346 0.034116 -0.002481 -0.012797 0.014062 3 H -0.000009 -0.000029 0.003737 0.000681 -0.000112 0.000010 4 H -0.000013 0.000048 -0.004318 -0.001690 -0.000318 0.000798 5 C -0.000113 0.002025 0.046064 -0.000849 -0.009204 0.007983 6 C 0.000735 -0.000733 0.005114 0.008175 0.007343 -0.013910 7 H 0.000510 -0.003196 -0.009138 0.000607 0.002380 -0.004792 8 H 0.000141 0.000917 0.002614 0.000620 0.000296 0.000732 9 C 0.001814 -0.003212 0.000147 -0.002047 -0.002399 0.007680 10 H 0.000588 -0.001154 0.004828 0.000419 0.000479 -0.001315 11 C -0.002922 0.004206 -0.000101 -0.000030 -0.000335 0.000353 12 H -0.000377 0.000607 -0.000252 -0.000007 -0.000012 -0.000044 13 H 0.000288 -0.000454 -0.000061 -0.000010 -0.000004 -0.000036 14 H -0.000454 0.000676 0.000369 0.000022 -0.000062 0.000154 15 C -0.000061 0.000369 -0.051613 -0.005266 0.015735 -0.018226 16 H -0.000010 0.000022 -0.005266 0.003476 0.007304 -0.010531 17 H -0.000004 -0.000062 0.015735 0.007304 -0.003444 -0.003928 18 H -0.000036 0.000154 -0.018226 -0.010531 -0.003928 0.019384 19 O -0.000129 0.000123 -0.030522 -0.007722 -0.001274 0.012317 20 O 0.000012 -0.000021 0.004275 0.007181 0.002275 -0.011057 21 O -0.000093 0.000246 -0.001741 -0.000224 0.000655 -0.001091 22 H 0.000160 -0.000161 0.000261 -0.000058 -0.000021 0.000518 19 20 21 22 1 H -0.007458 0.005191 0.000050 -0.000019 2 C -0.059389 0.014525 0.001065 0.000093 3 H 0.001080 -0.003766 0.000091 -0.000008 4 H -0.000468 0.001712 0.000031 0.000046 5 C 0.054596 -0.019679 0.001126 -0.000178 6 C 0.020950 -0.000057 0.001220 -0.000170 7 H 0.007993 -0.001040 -0.000758 0.000367 8 H 0.003177 -0.001310 -0.000921 -0.000747 9 C 0.007216 -0.003294 -0.000705 0.000424 10 H -0.000814 0.001622 0.001537 -0.000583 11 C 0.000701 -0.000328 -0.000057 0.000137 12 H 0.000180 -0.000074 0.000005 0.000013 13 H -0.000129 0.000012 -0.000093 0.000160 14 H 0.000123 -0.000021 0.000246 -0.000161 15 C -0.030522 0.004275 -0.001741 0.000261 16 H -0.007722 0.007181 -0.000224 -0.000058 17 H -0.001274 0.002275 0.000655 -0.000021 18 H 0.012317 -0.011057 -0.001091 0.000518 19 O 0.465427 -0.175800 -0.000500 0.000186 20 O -0.175800 0.889829 -0.000013 -0.000032 21 O -0.000500 -0.000013 0.000347 0.000015 22 H 0.000186 -0.000032 0.000015 -0.000184 Mulliken charges and spin densities: 1 2 1 H 0.303816 -0.002810 2 C -1.553840 -0.001845 3 H 0.207206 -0.000521 4 H 0.247476 0.001325 5 C 2.054971 -0.014244 6 C -0.649875 0.014732 7 H 0.335485 0.003044 8 H 0.457295 0.000552 9 C 0.683761 0.000307 10 H 0.483171 -0.000439 11 C -1.371485 -0.000281 12 H 0.268105 -0.000197 13 H 0.238431 0.000047 14 H 0.271014 -0.000004 15 C -1.400668 0.001133 16 H 0.235710 -0.002414 17 H 0.302714 0.000911 18 H 0.265617 0.000332 19 O -0.297833 0.289872 20 O -0.467101 0.710152 21 O -0.690177 0.000285 22 H 0.076207 0.000062 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.795342 -0.003851 5 C 2.054971 -0.014244 6 C 0.142905 0.018329 9 C 1.166931 -0.000132 11 C -0.593935 -0.000436 15 C -0.596627 -0.000038 19 O -0.297833 0.289872 20 O -0.467101 0.710152 21 O -0.613970 0.000347 Electronic spatial extent (au): = 1431.5542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9237 Y= 0.8650 Z= 3.0358 Tot= 3.6966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.9513 YY= -56.6785 ZZ= -56.7927 XY= 3.7331 XZ= 0.3243 YZ= 0.9222 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8105 YY= 0.4623 ZZ= 0.3482 XY= 3.7331 XZ= 0.3243 YZ= 0.9222 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.3664 YYY= 0.3106 ZZZ= -6.4097 XYY= -3.1130 XXY= 6.9399 XXZ= 12.3661 XZZ= -0.0295 YZZ= 0.4154 YYZ= 4.2953 XYZ= -10.2093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1174.8130 YYYY= -345.9910 ZZZZ= -308.1820 XXXY= -17.4196 XXXZ= -6.2013 YYYX= -22.8257 YYYZ= 6.2941 ZZZX= -5.6162 ZZZY= 4.5134 XXYY= -253.6068 XXZZ= -257.8020 YYZZ= -110.9726 XXYZ= 7.9124 YYXZ= -5.5599 ZZXY= -0.7767 N-N= 5.054896031025D+02 E-N=-2.091171949803D+03 KE= 4.593299029616D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00018 -0.78738 -0.28096 -0.26264 2 C(13) 0.00338 3.80283 1.35695 1.26849 3 H(1) -0.00023 -1.00668 -0.35921 -0.33579 4 H(1) -0.00034 -1.52569 -0.54440 -0.50892 5 C(13) -0.00928 -10.42687 -3.72057 -3.47803 6 C(13) -0.00103 -1.15600 -0.41249 -0.38560 7 H(1) -0.00012 -0.54777 -0.19546 -0.18272 8 H(1) -0.00038 -1.71710 -0.61270 -0.57276 9 C(13) 0.00028 0.31235 0.11145 0.10419 10 H(1) 0.00013 0.56198 0.20053 0.18746 11 C(13) 0.00007 0.07713 0.02752 0.02573 12 H(1) 0.00000 -0.00752 -0.00268 -0.00251 13 H(1) 0.00001 0.03235 0.01154 0.01079 14 H(1) 0.00003 0.12964 0.04626 0.04324 15 C(13) 0.00248 2.78590 0.99408 0.92927 16 H(1) -0.00007 -0.30951 -0.11044 -0.10324 17 H(1) -0.00044 -1.96151 -0.69992 -0.65429 18 H(1) -0.00025 -1.12524 -0.40151 -0.37534 19 O(17) 0.03956 -23.98063 -8.55689 -7.99908 20 O(17) 0.04011 -24.31633 -8.67667 -8.11105 21 O(17) 0.00043 -0.25916 -0.09248 -0.08645 22 H(1) 0.00002 0.08939 0.03190 0.02982 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004629 -0.002694 0.007322 2 Atom 0.003006 -0.010508 0.007502 3 Atom -0.005278 -0.004865 0.010143 4 Atom -0.002712 -0.000093 0.002805 5 Atom -0.003908 0.002629 0.001279 6 Atom 0.003000 -0.003069 0.000069 7 Atom 0.003243 -0.005105 0.001862 8 Atom 0.000836 -0.001415 0.000579 9 Atom 0.005233 -0.003198 -0.002035 10 Atom 0.009487 -0.005026 -0.004461 11 Atom 0.002511 -0.001362 -0.001149 12 Atom 0.002291 -0.001121 -0.001169 13 Atom 0.001762 -0.000888 -0.000874 14 Atom 0.001411 -0.000891 -0.000519 15 Atom -0.009345 0.018592 -0.009248 16 Atom -0.006054 0.013867 -0.007813 17 Atom -0.002228 0.004335 -0.002107 18 Atom -0.001049 0.005724 -0.004675 19 Atom -0.478910 -0.230610 0.709520 20 Atom -0.827145 -0.445452 1.272596 21 Atom 0.002710 -0.000692 -0.002018 22 Atom 0.001271 -0.000337 -0.000934 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003531 0.004118 0.009725 2 Atom 0.003970 0.011857 0.010456 3 Atom -0.000071 0.000312 0.000551 4 Atom -0.000720 -0.000560 0.004767 5 Atom -0.005949 -0.005861 0.009181 6 Atom -0.003732 -0.006460 0.002137 7 Atom 0.000534 -0.007357 -0.000687 8 Atom -0.001950 -0.003077 0.001661 9 Atom -0.002208 -0.002374 0.000794 10 Atom -0.001641 0.001684 -0.000129 11 Atom 0.000176 -0.000896 -0.000105 12 Atom 0.001031 -0.000948 -0.000292 13 Atom 0.000052 -0.000130 -0.000008 14 Atom -0.000115 -0.000927 0.000035 15 Atom 0.000557 -0.004892 -0.005309 16 Atom -0.000950 -0.000811 0.002366 17 Atom -0.002683 -0.001429 0.002585 18 Atom -0.006913 0.001654 -0.002590 19 Atom -0.485537 0.766345 -0.904375 20 Atom -0.845152 1.397767 -1.688243 21 Atom -0.002518 -0.000061 0.000060 22 Atom -0.001315 -0.000582 0.000321 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0089 -4.739 -1.691 -1.581 -0.2819 0.8526 -0.4401 1 H(1) Bbb -0.0059 -3.124 -1.115 -1.042 0.9216 0.1131 -0.3714 Bcc 0.0147 7.863 2.806 2.623 0.2669 0.5102 0.8176 Baa -0.0154 -2.072 -0.739 -0.691 0.1029 0.8840 -0.4561 2 C(13) Bbb -0.0055 -0.738 -0.263 -0.246 0.8147 -0.3379 -0.4712 Bcc 0.0209 2.810 1.003 0.937 0.5707 0.3231 0.7550 Baa -0.0053 -2.828 -1.009 -0.943 0.9807 0.1936 -0.0267 3 H(1) Bbb -0.0049 -2.598 -0.927 -0.866 -0.1944 0.9804 -0.0320 Bcc 0.0102 5.426 1.936 1.810 0.0200 0.0365 0.9991 Baa -0.0037 -1.970 -0.703 -0.657 0.2616 0.7888 -0.5561 4 H(1) Bbb -0.0027 -1.457 -0.520 -0.486 0.9604 -0.1556 0.2312 Bcc 0.0064 3.427 1.223 1.143 -0.0958 0.5946 0.7983 Baa -0.0077 -1.037 -0.370 -0.346 0.8271 -0.0227 0.5615 5 C(13) Bbb -0.0071 -0.959 -0.342 -0.320 0.3883 0.7453 -0.5419 Bcc 0.0149 1.996 0.712 0.666 -0.4062 0.6663 0.6253 Baa -0.0055 -0.736 -0.263 -0.246 0.6517 0.5094 0.5619 6 C(13) Bbb -0.0041 -0.551 -0.196 -0.184 -0.1163 0.7992 -0.5897 Bcc 0.0096 1.287 0.459 0.429 0.7495 -0.3189 -0.5801 Baa -0.0052 -2.781 -0.992 -0.928 0.2086 0.9286 0.3071 7 H(1) Bbb -0.0048 -2.550 -0.910 -0.850 0.6419 -0.3668 0.6733 Bcc 0.0100 5.330 1.902 1.778 0.7378 0.0567 -0.6726 Baa -0.0026 -1.368 -0.488 -0.456 0.6260 0.7491 0.2168 8 H(1) Bbb -0.0023 -1.211 -0.432 -0.404 0.3934 -0.5434 0.7416 Bcc 0.0048 2.579 0.920 0.860 0.6734 -0.3789 -0.6348 Baa -0.0038 -0.507 -0.181 -0.169 0.1880 0.9649 -0.1834 9 C(13) Bbb -0.0027 -0.366 -0.131 -0.122 0.3138 0.1180 0.9421 Bcc 0.0065 0.873 0.312 0.291 0.9307 -0.2347 -0.2806 Baa -0.0052 -2.782 -0.993 -0.928 0.1220 0.9871 -0.1036 10 H(1) Bbb -0.0047 -2.483 -0.886 -0.828 -0.1041 0.1165 0.9877 Bcc 0.0099 5.266 1.879 1.756 0.9871 -0.1097 0.1170 Baa -0.0014 -0.192 -0.068 -0.064 0.1158 0.7468 0.6549 11 C(13) Bbb -0.0013 -0.175 -0.062 -0.058 0.2001 -0.6633 0.7211 Bcc 0.0027 0.366 0.131 0.122 0.9729 0.0476 -0.2262 Baa -0.0014 -0.767 -0.274 -0.256 -0.0025 0.6817 0.7316 12 H(1) Bbb -0.0014 -0.739 -0.264 -0.247 -0.3559 0.6831 -0.6377 Bcc 0.0028 1.507 0.538 0.503 0.9345 0.2620 -0.2409 Baa -0.0009 -0.476 -0.170 -0.159 0.0049 0.8891 0.4577 13 H(1) Bbb -0.0009 -0.468 -0.167 -0.156 0.0528 -0.4573 0.8877 Bcc 0.0018 0.944 0.337 0.315 0.9986 0.0199 -0.0492 Baa -0.0009 -0.483 -0.172 -0.161 0.2680 0.7740 0.5736 14 H(1) Bbb -0.0009 -0.472 -0.168 -0.157 0.2629 -0.6316 0.7294 Bcc 0.0018 0.955 0.341 0.318 0.9268 -0.0447 -0.3728 Baa -0.0145 -1.952 -0.696 -0.651 0.6754 0.1056 0.7298 15 C(13) Bbb -0.0051 -0.684 -0.244 -0.228 0.7357 -0.1645 -0.6571 Bcc 0.0196 2.636 0.941 0.879 0.0507 0.9807 -0.1888 Baa -0.0083 -4.425 -1.579 -1.476 0.3057 -0.0881 0.9480 16 H(1) Bbb -0.0059 -3.138 -1.120 -1.047 0.9507 0.0816 -0.2990 Bcc 0.0142 7.563 2.699 2.523 -0.0510 0.9928 0.1087 Baa -0.0036 -1.923 -0.686 -0.642 0.7622 0.0473 0.6456 17 H(1) Bbb -0.0027 -1.441 -0.514 -0.481 -0.5552 -0.4651 0.6896 Bcc 0.0063 3.364 1.200 1.122 -0.3329 0.8840 0.3282 Baa -0.0054 -2.867 -1.023 -0.956 0.8266 0.4302 -0.3629 18 H(1) Bbb -0.0053 -2.816 -1.005 -0.939 0.2172 0.3509 0.9109 Bcc 0.0107 5.683 2.028 1.896 -0.5192 0.8317 -0.1966 Baa -0.8689 62.876 22.436 20.973 0.9057 0.3502 -0.2391 19 O(17) Bbb -0.7770 56.222 20.061 18.754 -0.1601 0.8045 0.5720 Bcc 1.6459 -119.098 -42.497 -39.727 0.3926 -0.4797 0.7847 Baa -1.5255 110.381 39.387 36.819 0.9005 0.0263 -0.4340 20 O(17) Bbb -1.4787 106.998 38.179 35.691 0.1878 0.8768 0.4426 Bcc 3.0042 -217.378 -77.566 -72.510 0.3922 -0.4801 0.7847 Baa -0.0020 0.148 0.053 0.049 0.3591 0.6937 -0.6244 21 O(17) Bbb -0.0020 0.145 0.052 0.048 0.3023 0.5465 0.7810 Bcc 0.0040 -0.293 -0.105 -0.098 0.8830 -0.4692 -0.0135 Baa -0.0011 -0.577 -0.206 -0.192 0.4416 0.4447 0.7793 22 H(1) Bbb -0.0011 -0.571 -0.204 -0.191 0.2787 0.7576 -0.5903 Bcc 0.0022 1.148 0.410 0.383 0.8528 -0.4779 -0.2106 --------------------------------------------------------------------------------- 1\1\GINC-NODE135\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\08-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,2.8850463 979,0.2433131225,1.1174968922\C,1.8680224099,0.1171588486,1.4835917086 \H,1.799319058,-0.8319269361,2.0149642207\H,1.6484511313,0.9238508559, 2.1825376134\C,0.8843327637,0.1660992632,0.3262860316\C,-0.5227371771, -0.1980576249,0.794593437\H,-0.47369919,-1.2070974435,1.2100006345\H,- 0.7883812778,0.4651938354,1.622708964\C,-1.637933653,-0.14371889,-0.25 2552757\H,-1.2533300723,-0.5123608956,-1.2042072627\C,-2.8260887894,-0 .9967611265,0.1632168185\H,-2.544387916,-2.0464525679,0.2441687459\H,- 3.6269996175,-0.9065025551,-0.5687993488\H,-3.2087750849,-0.6759860092 ,1.1363831815\C,0.9840267472,1.4711869692,-0.4413687825\H,2.0157647892 ,1.6446850947,-0.7404240529\H,0.657801129,2.291490172,0.1966515481\H,0 .3496154397,1.4646653288,-1.3238380007\O,1.2128470211,-0.9501396031,-0 .5936829747\O,2.3906120032,-0.851044819,-1.1276526156\O,-2.0446335727, 1.1912436775,-0.5248739857\H,-2.5152085395,1.5276583034,0.2394949845\\ Version=EM64L-G09RevD.01\State=2-A\HF=-462.0493965\S2=0.754628\S2-1=0. \S2A=0.750014\RMSD=3.349e-09\RMSF=9.173e-06\Dipole=-0.7525568,0.304747 7,1.2066139\Quadrupole=-0.5574669,0.2521164,0.3053505,2.773276,0.34388 7,0.6799558\PG=C01 [X(C6H13O3)]\\@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 7 days 0 hours 19 minutes 42.5 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 8 23:25:16 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "c5t-oh-avtz-r22.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.8850463979,0.2433131225,1.1174968922 C,0,1.8680224099,0.1171588486,1.4835917086 H,0,1.799319058,-0.8319269361,2.0149642207 H,0,1.6484511313,0.9238508559,2.1825376134 C,0,0.8843327637,0.1660992632,0.3262860316 C,0,-0.5227371771,-0.1980576249,0.794593437 H,0,-0.47369919,-1.2070974435,1.2100006345 H,0,-0.7883812778,0.4651938354,1.622708964 C,0,-1.637933653,-0.14371889,-0.252552757 H,0,-1.2533300723,-0.5123608956,-1.2042072627 C,0,-2.8260887894,-0.9967611265,0.1632168185 H,0,-2.544387916,-2.0464525679,0.2441687459 H,0,-3.6269996175,-0.9065025551,-0.5687993488 H,0,-3.2087750849,-0.6759860092,1.1363831815 C,0,0.9840267472,1.4711869692,-0.4413687825 H,0,2.0157647892,1.6446850947,-0.7404240529 H,0,0.657801129,2.291490172,0.1966515481 H,0,0.3496154397,1.4646653288,-1.3238380007 O,0,1.2128470211,-0.9501396031,-0.5936829747 O,0,2.3906120032,-0.851044819,-1.1276526156 O,0,-2.0446335727,1.1912436775,-0.5248739857 H,0,-2.5152085395,1.5276583034,0.2394949845 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5197 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.527 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5174 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4833 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0923 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0937 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5307 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5206 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4219 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0938 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0881 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0869 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2969 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9586 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.8976 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.5579 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.1828 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6161 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0102 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.5233 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.8073 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.7428 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.7416 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 114.8852 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 102.4051 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 108.5976 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.1913 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.143 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.9397 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.448 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.0055 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.6314 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.1475 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.2414 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 111.8844 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.9358 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 104.5426 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 110.8285 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 111.018 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.1476 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.6173 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.6581 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.867 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.4514 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.7839 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.3735 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 111.5463 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.9589 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 109.3457 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.7762 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.5137 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.4935 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 172.2676 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -58.2238 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) 60.9912 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 51.5492 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) -178.9421 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -59.7271 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -68.3848 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) 61.1238 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) -179.6612 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -59.4865 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 54.9241 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 177.8562 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 172.6978 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -72.8916 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 50.0405 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 55.1818 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 169.5924 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -67.4755 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 53.1063 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -66.3974 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 174.4735 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -179.5514 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 60.9449 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -58.1842 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -65.6011 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 174.8952 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 55.7662 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -63.2279 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 179.8837 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 57.9719 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 38.3403 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 158.573 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -76.8683 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -83.3749 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 36.8578 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) 161.4165 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 161.0206 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -78.7467 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 45.812 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) -62.3876 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) 177.2127 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 57.3297 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 57.9702 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -62.4296 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 177.6875 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) 172.4608 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 52.0611 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -67.8219 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -70.51 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 171.4964 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 54.2783 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.885046 0.243313 1.117497 2 6 0 1.868022 0.117159 1.483592 3 1 0 1.799319 -0.831927 2.014964 4 1 0 1.648451 0.923851 2.182538 5 6 0 0.884333 0.166099 0.326286 6 6 0 -0.522737 -0.198058 0.794593 7 1 0 -0.473699 -1.207097 1.210001 8 1 0 -0.788381 0.465194 1.622709 9 6 0 -1.637934 -0.143719 -0.252553 10 1 0 -1.253330 -0.512361 -1.204207 11 6 0 -2.826089 -0.996761 0.163217 12 1 0 -2.544388 -2.046453 0.244169 13 1 0 -3.627000 -0.906503 -0.568799 14 1 0 -3.208775 -0.675986 1.136383 15 6 0 0.984027 1.471187 -0.441369 16 1 0 2.015765 1.644685 -0.740424 17 1 0 0.657801 2.291490 0.196652 18 1 0 0.349615 1.464665 -1.323838 19 8 0 1.212847 -0.950140 -0.593683 20 8 0 2.390612 -0.851045 -1.127653 21 8 0 -2.044634 1.191244 -0.524874 22 1 0 -2.515209 1.527658 0.239495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088245 0.000000 3 H 1.772115 1.089881 0.000000 4 H 1.768223 1.089720 1.770197 0.000000 5 C 2.152866 1.519670 2.164461 2.145631 0.000000 6 C 3.451386 2.507950 2.698711 2.810538 1.527013 7 H 3.659702 2.704102 2.440355 3.160742 2.123881 8 H 3.714639 2.682716 2.921058 2.542032 2.137321 9 C 4.741748 3.920967 4.174922 4.227256 2.606313 10 H 4.804947 4.166941 4.447904 4.685411 2.715202 11 C 5.921613 5.001888 4.985031 5.271424 3.891794 12 H 5.956886 5.068210 4.845470 5.491801 4.081452 13 H 6.824398 5.954449 6.010518 6.224984 4.722687 14 H 6.162802 5.150098 5.086967 5.219824 4.256630 15 C 2.748020 2.514023 3.464478 2.761507 1.517395 16 H 2.484223 2.702112 3.711148 3.032858 2.145746 17 H 3.162848 2.801529 3.790126 2.606831 2.141357 18 H 3.725618 3.464534 4.303903 3.778111 2.166819 19 O 2.673708 2.425583 2.676371 3.377720 1.483325 20 O 2.546131 2.833569 3.197817 3.828631 2.327530 21 O 5.281827 4.527303 5.031895 4.586987 3.217800 22 H 5.619892 4.769696 5.228296 4.634227 3.663094 6 7 8 9 10 6 C 0.000000 7 H 1.092305 0.000000 8 H 1.093730 1.750974 0.000000 9 C 1.530729 2.150646 2.146886 0.000000 10 H 2.151222 2.630377 3.027085 1.090625 0.000000 11 C 2.518331 2.583357 2.901669 1.520611 2.139641 12 H 2.794030 2.434153 3.360402 2.165361 2.473471 13 H 3.463694 3.632876 3.839533 2.153656 2.488654 14 H 2.749552 2.787138 2.719763 2.163329 3.054325 15 C 2.565993 3.467736 2.900667 3.085166 3.085798 16 H 3.492273 4.258433 3.852121 4.097062 3.943973 17 H 2.819407 3.814090 2.731381 3.376748 3.671023 18 H 2.830795 3.773129 3.313023 2.772166 2.548015 19 O 2.346314 2.482688 3.304614 2.982220 2.578065 20 O 3.550919 3.714253 4.404880 4.182737 3.660448 21 O 2.446900 3.351069 2.591801 1.421861 1.997479 22 H 2.693728 3.548032 2.454393 1.950698 2.799695 11 12 13 14 15 11 C 0.000000 12 H 1.089844 0.000000 13 H 1.088785 1.769873 0.000000 14 H 1.093800 1.765116 1.770790 0.000000 15 C 4.579658 5.029260 5.189529 4.967820 0.000000 16 H 5.589038 5.948858 6.195063 6.016954 1.088126 17 H 4.790741 5.392033 5.401166 4.963811 1.089216 18 H 4.284279 4.812676 4.691054 4.826719 1.086863 19 O 4.109510 4.002588 4.840107 4.755947 2.436879 20 O 5.376016 5.259764 6.043761 6.042321 2.800398 21 O 2.423119 3.365094 2.627994 2.757090 3.042717 22 H 2.544633 3.574233 2.795453 2.478203 3.565307 16 17 18 19 20 16 H 0.000000 17 H 1.772155 0.000000 18 H 1.774495 1.757984 0.000000 19 O 2.720170 3.382435 2.666379 0.000000 20 O 2.553258 3.825172 3.093003 1.296948 0.000000 21 O 4.091321 3.005710 2.538805 3.898902 4.919928 22 H 4.637203 3.263934 3.264230 4.553248 5.620889 21 22 21 O 0.000000 22 H 0.958580 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.882481 0.304712 1.103857 2 6 0 1.865927 0.183172 1.472806 3 1 0 1.803952 -0.747467 2.036641 4 1 0 1.638863 1.011796 2.143115 5 6 0 0.883673 0.184142 0.313248 6 6 0 -0.521179 -0.174833 0.792095 7 1 0 -0.464760 -1.168461 1.242260 8 1 0 -0.793373 0.514544 1.596405 9 6 0 -1.635149 -0.165707 -0.257724 10 1 0 -1.246151 -0.563985 -1.195550 11 6 0 -2.817124 -1.013325 0.185826 12 1 0 -2.527208 -2.057296 0.303441 13 1 0 -3.617592 -0.954877 -0.549896 14 1 0 -3.203857 -0.662123 1.146811 15 6 0 0.974173 1.462626 -0.499017 16 1 0 2.004960 1.633918 -0.802588 17 1 0 0.640444 2.301889 0.109796 18 1 0 0.341201 1.420479 -1.381538 19 8 0 1.222481 -0.960613 -0.567092 20 8 0 2.400247 -0.870642 -1.102673 21 8 0 -2.052032 1.155730 -0.576633 22 1 0 -2.526452 1.514629 0.175027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5626244 0.9663448 0.9294048 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.5044385396 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 505.4896031025 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.57D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049396456 A.U. after 1 cycles NFock= 1 Conv=0.54D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.15256089D+03 **** Warning!!: The largest beta MO coefficient is 0.16279618D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.78D+01 1.14D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 9.30D+00 4.63D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 6.82D-01 1.51D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.54D-02 1.48D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.97D-04 1.75D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.97D-06 1.27D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.96D-08 1.03D-05. 39 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.75D-10 9.43D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.53D-12 8.38D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.74D-14 7.83D-09. 1 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 7.88D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 508 with 69 vectors. Isotropic polarizability for W= 0.000000 88.79 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36440 -19.31505 -19.25815 -10.36215 -10.34575 Alpha occ. eigenvalues -- -10.29731 -10.28522 -10.28372 -10.27702 -1.30090 Alpha occ. eigenvalues -- -1.13542 -0.99274 -0.89095 -0.86820 -0.80262 Alpha occ. eigenvalues -- -0.79885 -0.71580 -0.67340 -0.60728 -0.59716 Alpha occ. eigenvalues -- -0.59696 -0.56583 -0.55468 -0.54155 -0.52082 Alpha occ. eigenvalues -- -0.50177 -0.48895 -0.48205 -0.47410 -0.46990 Alpha occ. eigenvalues -- -0.45511 -0.44252 -0.42988 -0.41136 -0.36630 Alpha occ. eigenvalues -- -0.35842 -0.35578 Alpha virt. eigenvalues -- 0.02490 0.03409 0.03758 0.04068 0.05236 Alpha virt. eigenvalues -- 0.05420 0.05471 0.05884 0.06789 0.07628 Alpha virt. eigenvalues -- 0.07753 0.08045 0.08645 0.09927 0.10501 Alpha virt. eigenvalues -- 0.10845 0.11265 0.12068 0.12401 0.12799 Alpha virt. eigenvalues -- 0.13199 0.13438 0.13754 0.14111 0.14295 Alpha virt. eigenvalues -- 0.14578 0.15028 0.15474 0.15585 0.16992 Alpha virt. eigenvalues -- 0.17540 0.17967 0.18105 0.18878 0.19206 Alpha virt. eigenvalues -- 0.19378 0.20327 0.20437 0.21060 0.21526 Alpha virt. eigenvalues -- 0.21858 0.22493 0.22959 0.23717 0.24211 Alpha virt. eigenvalues -- 0.24385 0.24840 0.25340 0.25786 0.26680 Alpha virt. eigenvalues -- 0.26992 0.27111 0.27738 0.28198 0.28719 Alpha virt. eigenvalues -- 0.29274 0.29549 0.30228 0.30784 0.31191 Alpha virt. eigenvalues -- 0.31652 0.32157 0.32709 0.33020 0.33529 Alpha virt. eigenvalues -- 0.34317 0.34648 0.35301 0.35394 0.35858 Alpha virt. eigenvalues -- 0.36039 0.36686 0.36983 0.37628 0.37973 Alpha virt. eigenvalues -- 0.38148 0.38601 0.39209 0.39789 0.40151 Alpha virt. eigenvalues -- 0.40381 0.40890 0.41333 0.41433 0.41968 Alpha virt. eigenvalues -- 0.42474 0.42872 0.43105 0.43690 0.43907 Alpha virt. eigenvalues -- 0.44773 0.45140 0.45632 0.45782 0.46289 Alpha virt. eigenvalues -- 0.46871 0.47459 0.47827 0.48204 0.48347 Alpha virt. eigenvalues -- 0.49397 0.49850 0.50012 0.50247 0.50857 Alpha virt. eigenvalues -- 0.50920 0.51809 0.52621 0.53219 0.53886 Alpha virt. eigenvalues -- 0.54146 0.54591 0.54898 0.55469 0.55887 Alpha virt. eigenvalues -- 0.56214 0.56563 0.56873 0.57641 0.58677 Alpha virt. eigenvalues -- 0.58904 0.59896 0.60045 0.61221 0.61727 Alpha virt. eigenvalues -- 0.62101 0.63044 0.63349 0.64060 0.64528 Alpha virt. eigenvalues -- 0.65662 0.66156 0.66502 0.66666 0.68888 Alpha virt. eigenvalues -- 0.69184 0.69925 0.70449 0.70500 0.71547 Alpha virt. eigenvalues -- 0.72220 0.72590 0.73396 0.73549 0.74014 Alpha virt. eigenvalues -- 0.75642 0.76045 0.76467 0.77154 0.78507 Alpha virt. eigenvalues -- 0.78806 0.79461 0.79770 0.80237 0.81611 Alpha virt. eigenvalues -- 0.81817 0.82099 0.82782 0.82994 0.84029 Alpha virt. eigenvalues -- 0.84846 0.85258 0.85747 0.86138 0.86941 Alpha virt. eigenvalues -- 0.87372 0.88108 0.88262 0.88945 0.89284 Alpha virt. eigenvalues -- 0.89815 0.91013 0.91267 0.91784 0.92131 Alpha virt. eigenvalues -- 0.92785 0.93069 0.93555 0.94016 0.94463 Alpha virt. eigenvalues -- 0.95340 0.95559 0.96634 0.97391 0.98242 Alpha virt. eigenvalues -- 0.98665 0.99401 1.00316 1.00548 1.01025 Alpha virt. eigenvalues -- 1.01328 1.02373 1.03016 1.03717 1.04625 Alpha virt. eigenvalues -- 1.04705 1.05785 1.06098 1.06455 1.06653 Alpha virt. eigenvalues -- 1.07913 1.08450 1.09200 1.09889 1.10486 Alpha virt. eigenvalues -- 1.10749 1.12013 1.12238 1.13546 1.14002 Alpha virt. eigenvalues -- 1.14439 1.14869 1.15445 1.16260 1.16528 Alpha virt. eigenvalues -- 1.17517 1.18349 1.18781 1.19715 1.20628 Alpha virt. eigenvalues -- 1.21336 1.21790 1.22455 1.22745 1.23665 Alpha virt. eigenvalues -- 1.25312 1.26059 1.26367 1.27230 1.28774 Alpha virt. eigenvalues -- 1.28895 1.29759 1.30859 1.30880 1.31673 Alpha virt. eigenvalues -- 1.33316 1.33630 1.34085 1.34704 1.34975 Alpha virt. eigenvalues -- 1.35937 1.36757 1.37063 1.37854 1.38690 Alpha virt. eigenvalues -- 1.39437 1.40583 1.41500 1.42131 1.42396 Alpha virt. eigenvalues -- 1.43746 1.44018 1.44714 1.44987 1.46112 Alpha virt. eigenvalues -- 1.46739 1.47051 1.47553 1.47920 1.49441 Alpha virt. eigenvalues -- 1.50404 1.51317 1.52045 1.52249 1.53383 Alpha virt. eigenvalues -- 1.53973 1.55155 1.55802 1.56250 1.57278 Alpha virt. eigenvalues -- 1.57361 1.58005 1.58449 1.59655 1.60447 Alpha virt. eigenvalues -- 1.60831 1.61295 1.61664 1.62104 1.62508 Alpha virt. eigenvalues -- 1.63683 1.63892 1.64793 1.65240 1.66726 Alpha virt. eigenvalues -- 1.67524 1.67912 1.68292 1.69371 1.69800 Alpha virt. eigenvalues -- 1.70069 1.71291 1.71780 1.72801 1.73166 Alpha virt. eigenvalues -- 1.74235 1.74812 1.75327 1.76189 1.77054 Alpha virt. eigenvalues -- 1.77804 1.78169 1.78871 1.79392 1.80084 Alpha virt. eigenvalues -- 1.80871 1.81645 1.82374 1.84218 1.84828 Alpha virt. eigenvalues -- 1.85256 1.86574 1.87397 1.87887 1.88290 Alpha virt. eigenvalues -- 1.89363 1.90576 1.91846 1.92333 1.93146 Alpha virt. eigenvalues -- 1.93722 1.94760 1.95303 1.96143 1.97013 Alpha virt. eigenvalues -- 1.97406 1.98243 1.99276 2.00150 2.00557 Alpha virt. eigenvalues -- 2.02083 2.02712 2.02979 2.04878 2.06423 Alpha virt. eigenvalues -- 2.07559 2.08052 2.08722 2.10140 2.11598 Alpha virt. eigenvalues -- 2.12359 2.12943 2.13600 2.14653 2.15533 Alpha virt. eigenvalues -- 2.16084 2.17092 2.17804 2.18846 2.19817 Alpha virt. eigenvalues -- 2.21088 2.22040 2.23777 2.24838 2.25020 Alpha virt. eigenvalues -- 2.25190 2.25830 2.26752 2.28803 2.29383 Alpha virt. eigenvalues -- 2.29836 2.31864 2.32594 2.33015 2.35103 Alpha virt. eigenvalues -- 2.36062 2.37180 2.38439 2.39672 2.39969 Alpha virt. eigenvalues -- 2.42242 2.43111 2.44694 2.46355 2.47280 Alpha virt. eigenvalues -- 2.48392 2.52388 2.52902 2.53879 2.55451 Alpha virt. eigenvalues -- 2.57670 2.58037 2.59700 2.61352 2.62168 Alpha virt. eigenvalues -- 2.66423 2.68053 2.68960 2.69911 2.70813 Alpha virt. eigenvalues -- 2.73239 2.74192 2.76063 2.77280 2.80547 Alpha virt. eigenvalues -- 2.81393 2.82428 2.85151 2.86367 2.90861 Alpha virt. eigenvalues -- 2.93135 2.95285 2.97321 2.97466 2.99793 Alpha virt. eigenvalues -- 3.01395 3.03244 3.06511 3.08220 3.09425 Alpha virt. eigenvalues -- 3.10509 3.12265 3.15801 3.19838 3.23318 Alpha virt. eigenvalues -- 3.24381 3.25163 3.26088 3.27660 3.28619 Alpha virt. eigenvalues -- 3.30958 3.31580 3.35213 3.35675 3.37808 Alpha virt. eigenvalues -- 3.38384 3.40212 3.41645 3.42313 3.42896 Alpha virt. eigenvalues -- 3.44570 3.46031 3.46251 3.47600 3.48501 Alpha virt. eigenvalues -- 3.49995 3.52678 3.52974 3.53850 3.55504 Alpha virt. eigenvalues -- 3.56140 3.56755 3.57554 3.58405 3.59057 Alpha virt. eigenvalues -- 3.60524 3.61242 3.62390 3.63318 3.64256 Alpha virt. eigenvalues -- 3.65229 3.66318 3.67167 3.69134 3.70030 Alpha virt. eigenvalues -- 3.71698 3.72210 3.73276 3.74739 3.74979 Alpha virt. eigenvalues -- 3.75576 3.76334 3.76615 3.78711 3.80226 Alpha virt. eigenvalues -- 3.81924 3.83127 3.84166 3.85257 3.86293 Alpha virt. eigenvalues -- 3.86659 3.88713 3.89646 3.89755 3.91158 Alpha virt. eigenvalues -- 3.92011 3.93247 3.94348 3.94623 3.96507 Alpha virt. eigenvalues -- 3.98573 3.98704 3.99399 4.00519 4.02959 Alpha virt. eigenvalues -- 4.03174 4.04140 4.05305 4.06347 4.07814 Alpha virt. eigenvalues -- 4.08140 4.09711 4.10242 4.11475 4.14814 Alpha virt. eigenvalues -- 4.15544 4.16224 4.17665 4.19348 4.19397 Alpha virt. eigenvalues -- 4.21387 4.22765 4.24373 4.25094 4.27083 Alpha virt. eigenvalues -- 4.28296 4.29294 4.32448 4.33449 4.35386 Alpha virt. eigenvalues -- 4.36422 4.37827 4.40994 4.41972 4.43280 Alpha virt. eigenvalues -- 4.43897 4.45191 4.46596 4.47793 4.49427 Alpha virt. eigenvalues -- 4.50103 4.50991 4.52861 4.53591 4.55098 Alpha virt. eigenvalues -- 4.56609 4.58600 4.59328 4.59859 4.60515 Alpha virt. eigenvalues -- 4.62366 4.63895 4.64686 4.66523 4.67844 Alpha virt. eigenvalues -- 4.68542 4.69209 4.70431 4.73441 4.74796 Alpha virt. eigenvalues -- 4.75241 4.76998 4.77541 4.78442 4.79092 Alpha virt. eigenvalues -- 4.82259 4.82500 4.84579 4.85086 4.86861 Alpha virt. eigenvalues -- 4.89697 4.90044 4.91201 4.93329 4.94968 Alpha virt. eigenvalues -- 4.96450 4.97807 4.98665 5.01798 5.03665 Alpha virt. eigenvalues -- 5.05388 5.07472 5.08229 5.09311 5.10825 Alpha virt. eigenvalues -- 5.12601 5.13135 5.13935 5.15327 5.16593 Alpha virt. eigenvalues -- 5.18437 5.19226 5.20551 5.21009 5.22403 Alpha virt. eigenvalues -- 5.25732 5.25921 5.27256 5.28523 5.29117 Alpha virt. eigenvalues -- 5.30651 5.32623 5.34424 5.35158 5.38231 Alpha virt. eigenvalues -- 5.39130 5.40393 5.42798 5.46389 5.47996 Alpha virt. eigenvalues -- 5.50199 5.51112 5.51620 5.55040 5.55696 Alpha virt. eigenvalues -- 5.57433 5.59658 5.61922 5.63912 5.65956 Alpha virt. eigenvalues -- 5.66799 5.70961 5.76212 5.80268 5.81516 Alpha virt. eigenvalues -- 5.83855 5.85057 5.88909 5.89119 5.90957 Alpha virt. eigenvalues -- 5.92761 5.94718 5.95603 5.98677 5.99364 Alpha virt. eigenvalues -- 6.04897 6.05915 6.06771 6.07647 6.11490 Alpha virt. eigenvalues -- 6.13566 6.15181 6.26478 6.28547 6.29060 Alpha virt. eigenvalues -- 6.31241 6.40212 6.43352 6.47359 6.49897 Alpha virt. eigenvalues -- 6.52131 6.55432 6.57139 6.60829 6.63570 Alpha virt. eigenvalues -- 6.65419 6.66993 6.67565 6.67828 6.70890 Alpha virt. eigenvalues -- 6.72808 6.76547 6.79016 6.82274 6.83893 Alpha virt. eigenvalues -- 6.84927 6.95359 7.01140 7.03997 7.06609 Alpha virt. eigenvalues -- 7.08102 7.15727 7.17703 7.21461 7.25160 Alpha virt. eigenvalues -- 7.29681 7.32292 7.36469 7.43893 7.50640 Alpha virt. eigenvalues -- 7.53214 7.62950 7.84606 7.91332 8.03079 Alpha virt. eigenvalues -- 8.32505 8.41573 13.72421 15.84106 16.56389 Alpha virt. eigenvalues -- 17.61825 17.79774 17.95652 18.28710 18.84350 Alpha virt. eigenvalues -- 19.78323 Beta occ. eigenvalues -- -19.35536 -19.29831 -19.25815 -10.36249 -10.34574 Beta occ. eigenvalues -- -10.29732 -10.28501 -10.28372 -10.27685 -1.27219 Beta occ. eigenvalues -- -1.13539 -0.97231 -0.87902 -0.85852 -0.80139 Beta occ. eigenvalues -- -0.79812 -0.71534 -0.66306 -0.60429 -0.59025 Beta occ. eigenvalues -- -0.56763 -0.55858 -0.54498 -0.52381 -0.51744 Beta occ. eigenvalues -- -0.49704 -0.48590 -0.47671 -0.46895 -0.46073 Beta occ. eigenvalues -- -0.45441 -0.43006 -0.42873 -0.40935 -0.36500 Beta occ. eigenvalues -- -0.33945 Beta virt. eigenvalues -- -0.02394 0.02494 0.03426 0.03766 0.04090 Beta virt. eigenvalues -- 0.05261 0.05434 0.05483 0.05929 0.06814 Beta virt. eigenvalues -- 0.07643 0.07775 0.08052 0.08682 0.09991 Beta virt. eigenvalues -- 0.10541 0.10858 0.11301 0.12105 0.12423 Beta virt. eigenvalues -- 0.12811 0.13318 0.13469 0.13802 0.14204 Beta virt. eigenvalues -- 0.14333 0.14631 0.15030 0.15523 0.15623 Beta virt. eigenvalues -- 0.17032 0.17590 0.17986 0.18188 0.18900 Beta virt. eigenvalues -- 0.19300 0.19723 0.20456 0.20508 0.21113 Beta virt. eigenvalues -- 0.21626 0.21995 0.22626 0.22963 0.23785 Beta virt. eigenvalues -- 0.24222 0.24431 0.25105 0.25412 0.26159 Beta virt. eigenvalues -- 0.26707 0.27022 0.27246 0.27857 0.28312 Beta virt. eigenvalues -- 0.28779 0.29448 0.29883 0.30342 0.30902 Beta virt. eigenvalues -- 0.31353 0.31677 0.32200 0.32858 0.33069 Beta virt. eigenvalues -- 0.33571 0.34334 0.34671 0.35389 0.35436 Beta virt. eigenvalues -- 0.35864 0.36045 0.36716 0.36993 0.37706 Beta virt. eigenvalues -- 0.38005 0.38229 0.38604 0.39222 0.39791 Beta virt. eigenvalues -- 0.40166 0.40406 0.40902 0.41361 0.41525 Beta virt. eigenvalues -- 0.41992 0.42489 0.42892 0.43148 0.43761 Beta virt. eigenvalues -- 0.43962 0.44787 0.45168 0.45671 0.45819 Beta virt. eigenvalues -- 0.46316 0.46874 0.47470 0.47863 0.48224 Beta virt. eigenvalues -- 0.48362 0.49424 0.49865 0.50072 0.50269 Beta virt. eigenvalues -- 0.50873 0.50966 0.51832 0.52669 0.53235 Beta virt. eigenvalues -- 0.53978 0.54176 0.54615 0.54940 0.55491 Beta virt. eigenvalues -- 0.55892 0.56227 0.56602 0.56896 0.57676 Beta virt. eigenvalues -- 0.58691 0.58969 0.59907 0.60077 0.61254 Beta virt. eigenvalues -- 0.61771 0.62140 0.63081 0.63424 0.64095 Beta virt. eigenvalues -- 0.64553 0.65691 0.66174 0.66551 0.66790 Beta virt. eigenvalues -- 0.68919 0.69262 0.70046 0.70520 0.70630 Beta virt. eigenvalues -- 0.71574 0.72308 0.72642 0.73472 0.73680 Beta virt. eigenvalues -- 0.74033 0.75697 0.76118 0.76533 0.77169 Beta virt. eigenvalues -- 0.78567 0.78919 0.79580 0.79873 0.80259 Beta virt. eigenvalues -- 0.81659 0.82065 0.82236 0.82850 0.83105 Beta virt. eigenvalues -- 0.84097 0.84878 0.85430 0.85788 0.86189 Beta virt. eigenvalues -- 0.86977 0.87421 0.88149 0.88329 0.88985 Beta virt. eigenvalues -- 0.89397 0.89846 0.91084 0.91358 0.91821 Beta virt. eigenvalues -- 0.92212 0.92899 0.93102 0.93644 0.94084 Beta virt. eigenvalues -- 0.94566 0.95440 0.95596 0.96743 0.97457 Beta virt. eigenvalues -- 0.98282 0.98716 0.99491 1.00425 1.00625 Beta virt. eigenvalues -- 1.01106 1.01336 1.02483 1.03057 1.03851 Beta virt. eigenvalues -- 1.04687 1.04849 1.05861 1.06168 1.06583 Beta virt. eigenvalues -- 1.06776 1.07993 1.08506 1.09271 1.09943 Beta virt. eigenvalues -- 1.10495 1.10802 1.12075 1.12287 1.13564 Beta virt. eigenvalues -- 1.14034 1.14447 1.14919 1.15478 1.16263 Beta virt. eigenvalues -- 1.16577 1.17542 1.18374 1.18822 1.19768 Beta virt. eigenvalues -- 1.20672 1.21364 1.21837 1.22498 1.22771 Beta virt. eigenvalues -- 1.23693 1.25373 1.26097 1.26396 1.27328 Beta virt. eigenvalues -- 1.28786 1.28924 1.29817 1.30890 1.30927 Beta virt. eigenvalues -- 1.31679 1.33359 1.33736 1.34150 1.34723 Beta virt. eigenvalues -- 1.35040 1.35960 1.36803 1.37108 1.37922 Beta virt. eigenvalues -- 1.38708 1.39494 1.40644 1.41669 1.42179 Beta virt. eigenvalues -- 1.42775 1.43871 1.44079 1.44801 1.45110 Beta virt. eigenvalues -- 1.46214 1.46783 1.47143 1.47593 1.48039 Beta virt. eigenvalues -- 1.49471 1.50467 1.51596 1.52136 1.52442 Beta virt. eigenvalues -- 1.53464 1.54066 1.55245 1.55871 1.56332 Beta virt. eigenvalues -- 1.57362 1.57408 1.58030 1.58484 1.59711 Beta virt. eigenvalues -- 1.60482 1.60871 1.61331 1.61709 1.62193 Beta virt. eigenvalues -- 1.62588 1.63729 1.63912 1.64837 1.65326 Beta virt. eigenvalues -- 1.66768 1.67604 1.68000 1.68354 1.69495 Beta virt. eigenvalues -- 1.69880 1.70096 1.71413 1.71995 1.72842 Beta virt. eigenvalues -- 1.73229 1.74273 1.74987 1.75401 1.76235 Beta virt. eigenvalues -- 1.77175 1.77858 1.78294 1.78891 1.79421 Beta virt. eigenvalues -- 1.80187 1.80919 1.81708 1.82442 1.84267 Beta virt. eigenvalues -- 1.84895 1.85302 1.86698 1.87458 1.88011 Beta virt. eigenvalues -- 1.88385 1.89550 1.90638 1.91934 1.92380 Beta virt. eigenvalues -- 1.93299 1.93885 1.94925 1.95373 1.96289 Beta virt. eigenvalues -- 1.97123 1.97534 1.98310 1.99419 2.00318 Beta virt. eigenvalues -- 2.00703 2.02142 2.02880 2.03286 2.04926 Beta virt. eigenvalues -- 2.06602 2.07704 2.08228 2.08829 2.10239 Beta virt. eigenvalues -- 2.11890 2.12480 2.13147 2.13792 2.14926 Beta virt. eigenvalues -- 2.15654 2.16447 2.17334 2.18183 2.18984 Beta virt. eigenvalues -- 2.20223 2.21436 2.22935 2.24056 2.25015 Beta virt. eigenvalues -- 2.25401 2.25578 2.26401 2.27091 2.28991 Beta virt. eigenvalues -- 2.29574 2.30053 2.32201 2.32704 2.33174 Beta virt. eigenvalues -- 2.35693 2.36490 2.37471 2.38603 2.40168 Beta virt. eigenvalues -- 2.40230 2.42519 2.43213 2.44828 2.46534 Beta virt. eigenvalues -- 2.47480 2.48714 2.52601 2.53112 2.54149 Beta virt. eigenvalues -- 2.55659 2.57989 2.58292 2.60029 2.61616 Beta virt. eigenvalues -- 2.62460 2.66877 2.68178 2.69476 2.70285 Beta virt. eigenvalues -- 2.71078 2.73577 2.74318 2.76215 2.77448 Beta virt. eigenvalues -- 2.80932 2.81574 2.82575 2.85205 2.86488 Beta virt. eigenvalues -- 2.91119 2.93312 2.95392 2.97527 2.97865 Beta virt. eigenvalues -- 3.00055 3.01571 3.03505 3.06695 3.08509 Beta virt. eigenvalues -- 3.09686 3.10716 3.12468 3.15902 3.19961 Beta virt. eigenvalues -- 3.23364 3.24554 3.25689 3.26389 3.27822 Beta virt. eigenvalues -- 3.29176 3.31030 3.31716 3.35415 3.35956 Beta virt. eigenvalues -- 3.37941 3.38474 3.40420 3.41729 3.42386 Beta virt. eigenvalues -- 3.42969 3.44892 3.46113 3.46340 3.47761 Beta virt. eigenvalues -- 3.48545 3.50158 3.52716 3.53098 3.53910 Beta virt. eigenvalues -- 3.55600 3.56389 3.56835 3.57600 3.58476 Beta virt. eigenvalues -- 3.59105 3.60595 3.61276 3.62438 3.63355 Beta virt. eigenvalues -- 3.64327 3.65265 3.66365 3.67259 3.69192 Beta virt. eigenvalues -- 3.70153 3.71753 3.72244 3.73334 3.74784 Beta virt. eigenvalues -- 3.75021 3.75742 3.76395 3.76664 3.78766 Beta virt. eigenvalues -- 3.80251 3.81949 3.83234 3.84199 3.85346 Beta virt. eigenvalues -- 3.86374 3.86691 3.88795 3.89718 3.89816 Beta virt. eigenvalues -- 3.91234 3.92106 3.93309 3.94416 3.94658 Beta virt. eigenvalues -- 3.96554 3.98622 3.98776 3.99443 4.00596 Beta virt. eigenvalues -- 4.03063 4.03197 4.04247 4.05430 4.06415 Beta virt. eigenvalues -- 4.07836 4.08193 4.09745 4.10339 4.11553 Beta virt. eigenvalues -- 4.14902 4.15595 4.16269 4.17736 4.19386 Beta virt. eigenvalues -- 4.19496 4.21417 4.22917 4.24596 4.25126 Beta virt. eigenvalues -- 4.27328 4.28370 4.29371 4.32526 4.33515 Beta virt. eigenvalues -- 4.35660 4.36600 4.38099 4.41215 4.42054 Beta virt. eigenvalues -- 4.43323 4.44045 4.45509 4.46682 4.47940 Beta virt. eigenvalues -- 4.49626 4.50175 4.51104 4.53093 4.53667 Beta virt. eigenvalues -- 4.55164 4.56683 4.58831 4.59704 4.59901 Beta virt. eigenvalues -- 4.60829 4.62465 4.63957 4.64922 4.66601 Beta virt. eigenvalues -- 4.67950 4.68608 4.69548 4.71004 4.73639 Beta virt. eigenvalues -- 4.75255 4.75341 4.77385 4.78371 4.78684 Beta virt. eigenvalues -- 4.79932 4.82405 4.82806 4.84610 4.85234 Beta virt. eigenvalues -- 4.87008 4.89789 4.90343 4.91357 4.93638 Beta virt. eigenvalues -- 4.95343 4.96596 4.98120 4.98761 5.01831 Beta virt. eigenvalues -- 5.03758 5.05438 5.07559 5.08337 5.09363 Beta virt. eigenvalues -- 5.10924 5.12665 5.13236 5.13997 5.15384 Beta virt. eigenvalues -- 5.16674 5.18537 5.19261 5.20595 5.21028 Beta virt. eigenvalues -- 5.22521 5.25802 5.26026 5.27336 5.28586 Beta virt. eigenvalues -- 5.29208 5.30672 5.32765 5.34478 5.35238 Beta virt. eigenvalues -- 5.38271 5.39189 5.40420 5.42859 5.46448 Beta virt. eigenvalues -- 5.48022 5.50224 5.51152 5.51650 5.55124 Beta virt. eigenvalues -- 5.55793 5.57458 5.59727 5.61948 5.63996 Beta virt. eigenvalues -- 5.66003 5.66859 5.71008 5.76433 5.80974 Beta virt. eigenvalues -- 5.81565 5.84003 5.85154 5.88950 5.89530 Beta virt. eigenvalues -- 5.91181 5.92883 5.94790 5.95848 5.98881 Beta virt. eigenvalues -- 5.99714 6.05003 6.06345 6.07469 6.08225 Beta virt. eigenvalues -- 6.13149 6.13869 6.15452 6.28211 6.30045 Beta virt. eigenvalues -- 6.32313 6.34494 6.40338 6.44419 6.48080 Beta virt. eigenvalues -- 6.50647 6.53985 6.55699 6.57519 6.61983 Beta virt. eigenvalues -- 6.64596 6.66202 6.67715 6.68871 6.68997 Beta virt. eigenvalues -- 6.71146 6.74067 6.76987 6.79875 6.82443 Beta virt. eigenvalues -- 6.89088 6.89840 6.96975 7.03169 7.05349 Beta virt. eigenvalues -- 7.07720 7.10193 7.16177 7.18164 7.23213 Beta virt. eigenvalues -- 7.28368 7.30742 7.32436 7.39246 7.45357 Beta virt. eigenvalues -- 7.51513 7.55669 7.62969 7.85663 7.91394 Beta virt. eigenvalues -- 8.04351 8.32514 8.42597 13.75215 15.85427 Beta virt. eigenvalues -- 16.56435 17.61841 17.79786 17.95680 18.28718 Beta virt. eigenvalues -- 18.84359 19.78354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.393773 0.470160 -0.004089 -0.002487 -0.075834 0.004787 2 C 0.470160 7.301772 0.538889 0.433960 -0.684419 -0.156491 3 H -0.004089 0.538889 0.411223 0.000851 -0.117229 -0.034211 4 H -0.002487 0.433960 0.000851 0.383227 0.018713 -0.018876 5 C -0.075834 -0.684419 -0.117229 0.018713 7.502842 -0.821385 6 C 0.004787 -0.156491 -0.034211 -0.018876 -0.821385 7.027102 7 H -0.016143 -0.191776 -0.042963 -0.004256 -0.268593 0.474699 8 H -0.001619 -0.042427 -0.001684 -0.019286 -0.031553 0.207663 9 C 0.002790 -0.003665 0.001479 0.004764 0.199823 -0.168809 10 H -0.000184 -0.001843 0.000443 0.000119 0.101424 -0.094098 11 C -0.000035 -0.002468 -0.000280 0.001564 -0.077401 0.081976 12 H 0.000059 -0.000943 -0.000037 -0.000188 0.001971 -0.008613 13 H -0.000061 0.000340 -0.000036 0.000135 -0.003842 0.000324 14 H 0.000053 0.002322 0.000061 0.000487 -0.007974 -0.003346 15 C -0.067345 -0.192271 0.000766 -0.031757 -0.882162 0.041739 16 H -0.009200 -0.083772 -0.004038 -0.009285 -0.153311 0.028303 17 H -0.001511 -0.030371 -0.002837 -0.002702 0.042043 0.014280 18 H -0.005806 0.024055 0.002226 0.001657 -0.142628 -0.048177 19 O -0.004909 0.101106 0.034732 -0.002735 -0.403544 0.050235 20 O 0.013034 0.071407 0.008910 0.000364 -0.277991 0.012217 21 O 0.000791 0.003381 0.000546 -0.000961 0.015967 0.045496 22 H -0.000041 -0.003106 0.000070 -0.000783 0.010109 0.015058 7 8 9 10 11 12 1 H -0.016143 -0.001619 0.002790 -0.000184 -0.000035 0.000059 2 C -0.191776 -0.042427 -0.003665 -0.001843 -0.002468 -0.000943 3 H -0.042963 -0.001684 0.001479 0.000443 -0.000280 -0.000037 4 H -0.004256 -0.019286 0.004764 0.000119 0.001564 -0.000188 5 C -0.268593 -0.031553 0.199823 0.101424 -0.077401 0.001971 6 C 0.474699 0.207663 -0.168809 -0.094098 0.081976 -0.008613 7 H 0.760759 -0.042554 -0.049688 -0.006994 -0.035004 -0.005823 8 H -0.042554 0.536978 -0.020725 0.013861 -0.064354 0.001325 9 C -0.049688 -0.020725 5.719444 0.412030 -0.351808 -0.004512 10 H -0.006994 0.013861 0.412030 0.561424 -0.227809 -0.004662 11 C -0.035004 -0.064354 -0.351808 -0.227809 6.665680 0.414639 12 H -0.005823 0.001325 -0.004512 -0.004662 0.414639 0.338172 13 H 0.005956 -0.006589 -0.061539 -0.020993 0.469503 0.000209 14 H -0.011856 -0.014843 -0.039184 -0.011468 0.412196 0.003523 15 C 0.096825 0.019815 -0.047535 -0.028130 -0.010428 -0.000548 16 H 0.008859 0.004089 -0.002007 -0.003304 0.000094 -0.000042 17 H 0.008340 -0.005715 -0.003847 -0.002688 0.002177 0.000088 18 H 0.005880 0.004032 -0.002412 -0.002821 -0.006687 -0.000521 19 O -0.002597 0.002912 0.006746 -0.058571 0.012679 -0.000633 20 O -0.007336 -0.005398 -0.008492 0.011266 -0.001763 0.000409 21 O -0.012002 0.017352 -0.246009 -0.123011 0.076508 -0.002966 22 H 0.000782 -0.008575 -0.020604 0.002840 0.012506 0.000988 13 14 15 16 17 18 1 H -0.000061 0.000053 -0.067345 -0.009200 -0.001511 -0.005806 2 C 0.000340 0.002322 -0.192271 -0.083772 -0.030371 0.024055 3 H -0.000036 0.000061 0.000766 -0.004038 -0.002837 0.002226 4 H 0.000135 0.000487 -0.031757 -0.009285 -0.002702 0.001657 5 C -0.003842 -0.007974 -0.882162 -0.153311 0.042043 -0.142628 6 C 0.000324 -0.003346 0.041739 0.028303 0.014280 -0.048177 7 H 0.005956 -0.011856 0.096825 0.008859 0.008340 0.005880 8 H -0.006589 -0.014843 0.019815 0.004089 -0.005715 0.004032 9 C -0.061539 -0.039184 -0.047535 -0.002007 -0.003847 -0.002412 10 H -0.020993 -0.011468 -0.028130 -0.003304 -0.002688 -0.002821 11 C 0.469503 0.412196 -0.010428 0.000094 0.002177 -0.006687 12 H 0.000209 0.003523 -0.000548 -0.000042 0.000088 -0.000521 13 H 0.357558 0.004602 0.001932 0.000032 0.000215 0.000459 14 H 0.004602 0.376371 0.001662 -0.000022 -0.000043 -0.000252 15 C 0.001932 0.001662 7.034802 0.540694 0.343517 0.462333 16 H 0.000032 -0.000022 0.540694 0.436298 -0.012244 0.001848 17 H 0.000215 -0.000043 0.343517 -0.012244 0.377626 -0.027064 18 H 0.000459 -0.000252 0.462333 0.001848 -0.027064 0.422953 19 O 0.000852 0.000445 0.106184 -0.001234 -0.001024 0.038123 20 O -0.000303 -0.000080 0.037760 0.021818 0.001154 -0.000416 21 O 0.005416 0.009691 -0.032983 -0.000236 -0.003846 0.012474 22 H 0.007399 0.006640 0.005799 0.000950 0.001737 -0.004875 19 20 21 22 1 H -0.004909 0.013034 0.000791 -0.000041 2 C 0.101106 0.071407 0.003381 -0.003106 3 H 0.034732 0.008910 0.000546 0.000070 4 H -0.002735 0.000364 -0.000961 -0.000783 5 C -0.403544 -0.277991 0.015967 0.010109 6 C 0.050235 0.012217 0.045496 0.015058 7 H -0.002597 -0.007336 -0.012002 0.000782 8 H 0.002912 -0.005398 0.017352 -0.008575 9 C 0.006746 -0.008492 -0.246009 -0.020604 10 H -0.058571 0.011266 -0.123011 0.002840 11 C 0.012679 -0.001763 0.076508 0.012506 12 H -0.000633 0.000409 -0.002966 0.000988 13 H 0.000852 -0.000303 0.005416 0.007399 14 H 0.000445 -0.000080 0.009691 0.006640 15 C 0.106184 0.037760 -0.032983 0.005799 16 H -0.001234 0.021818 -0.000236 0.000950 17 H -0.001024 0.001154 -0.003846 0.001737 18 H 0.038123 -0.000416 0.012474 -0.004875 19 O 8.719781 -0.299826 -0.000326 -0.000562 20 O -0.299826 8.888901 0.001342 0.000123 21 O -0.000326 0.001342 8.774377 0.149176 22 H -0.000562 0.000123 0.149176 0.748160 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001231 0.001316 -0.002929 0.003304 0.003510 -0.009002 2 C 0.001316 0.002495 -0.023299 0.020726 0.095396 -0.087084 3 H -0.002929 -0.023299 0.001464 -0.000014 0.013846 0.005231 4 H 0.003304 0.020726 -0.000014 -0.000829 -0.006749 -0.006866 5 C 0.003510 0.095396 0.013846 -0.006749 0.009488 -0.113288 6 C -0.009002 -0.087084 0.005231 -0.006866 -0.113288 0.175391 7 H -0.000287 0.001373 0.003423 -0.003727 -0.090934 0.049527 8 H -0.000803 -0.007518 0.001089 -0.001588 -0.006125 -0.000254 9 C 0.000839 0.007476 -0.001048 0.001179 -0.002113 -0.032583 10 H -0.000045 -0.003019 -0.000251 -0.000043 -0.007624 0.001306 11 C 0.000007 0.001035 0.000206 0.000093 0.007674 0.004436 12 H 0.000013 0.000398 0.000085 0.000011 0.000905 -0.000749 13 H 0.000011 0.000010 -0.000009 -0.000013 -0.000113 0.000735 14 H -0.000031 -0.000346 -0.000029 0.000048 0.002025 -0.000733 15 C 0.005110 0.034116 0.003737 -0.004318 0.046064 0.005114 16 H 0.000016 -0.002481 0.000681 -0.001690 -0.000849 0.008175 17 H -0.001644 -0.012797 -0.000112 -0.000318 -0.009204 0.007343 18 H 0.001271 0.014062 0.000010 0.000798 0.007983 -0.013910 19 O -0.007458 -0.059389 0.001080 -0.000468 0.054596 0.020950 20 O 0.005191 0.014525 -0.003766 0.001712 -0.019679 -0.000057 21 O 0.000050 0.001065 0.000091 0.000031 0.001126 0.001220 22 H -0.000019 0.000093 -0.000008 0.000046 -0.000178 -0.000170 7 8 9 10 11 12 1 H -0.000287 -0.000803 0.000839 -0.000045 0.000007 0.000013 2 C 0.001373 -0.007518 0.007476 -0.003019 0.001035 0.000398 3 H 0.003423 0.001089 -0.001048 -0.000251 0.000206 0.000085 4 H -0.003727 -0.001588 0.001179 -0.000043 0.000093 0.000011 5 C -0.090934 -0.006125 -0.002113 -0.007624 0.007674 0.000905 6 C 0.049527 -0.000254 -0.032583 0.001306 0.004436 -0.000749 7 H 0.050134 0.000591 0.009494 0.011096 -0.018438 -0.002140 8 H 0.000591 0.011809 -0.003631 -0.003805 0.005360 -0.000092 9 C 0.009494 -0.003631 0.035321 -0.002532 -0.016796 -0.000921 10 H 0.011096 -0.003805 -0.002532 0.002752 -0.004183 0.000304 11 C -0.018438 0.005360 -0.016796 -0.004183 0.017268 0.001432 12 H -0.002140 -0.000092 -0.000921 0.000304 0.001432 0.000516 13 H 0.000510 0.000141 0.001814 0.000588 -0.002922 -0.000377 14 H -0.003196 0.000917 -0.003212 -0.001154 0.004206 0.000607 15 C -0.009138 0.002614 0.000147 0.004828 -0.000101 -0.000252 16 H 0.000607 0.000620 -0.002047 0.000419 -0.000030 -0.000007 17 H 0.002380 0.000296 -0.002399 0.000479 -0.000335 -0.000012 18 H -0.004792 0.000732 0.007680 -0.001315 0.000353 -0.000044 19 O 0.007993 0.003177 0.007216 -0.000814 0.000701 0.000180 20 O -0.001040 -0.001310 -0.003294 0.001622 -0.000328 -0.000074 21 O -0.000758 -0.000921 -0.000705 0.001537 -0.000057 0.000005 22 H 0.000367 -0.000747 0.000424 -0.000583 0.000137 0.000013 13 14 15 16 17 18 1 H 0.000011 -0.000031 0.005110 0.000016 -0.001644 0.001271 2 C 0.000010 -0.000346 0.034116 -0.002481 -0.012797 0.014062 3 H -0.000009 -0.000029 0.003737 0.000681 -0.000112 0.000010 4 H -0.000013 0.000048 -0.004318 -0.001690 -0.000318 0.000798 5 C -0.000113 0.002025 0.046064 -0.000849 -0.009204 0.007983 6 C 0.000735 -0.000733 0.005114 0.008175 0.007343 -0.013910 7 H 0.000510 -0.003196 -0.009138 0.000607 0.002380 -0.004792 8 H 0.000141 0.000917 0.002614 0.000620 0.000296 0.000732 9 C 0.001814 -0.003212 0.000147 -0.002047 -0.002399 0.007680 10 H 0.000588 -0.001154 0.004828 0.000419 0.000479 -0.001315 11 C -0.002922 0.004206 -0.000101 -0.000030 -0.000335 0.000353 12 H -0.000377 0.000607 -0.000252 -0.000007 -0.000012 -0.000044 13 H 0.000288 -0.000454 -0.000061 -0.000010 -0.000004 -0.000036 14 H -0.000454 0.000676 0.000369 0.000022 -0.000062 0.000154 15 C -0.000061 0.000369 -0.051613 -0.005266 0.015735 -0.018226 16 H -0.000010 0.000022 -0.005266 0.003476 0.007304 -0.010531 17 H -0.000004 -0.000062 0.015735 0.007304 -0.003444 -0.003928 18 H -0.000036 0.000154 -0.018226 -0.010531 -0.003928 0.019384 19 O -0.000129 0.000123 -0.030522 -0.007722 -0.001274 0.012317 20 O 0.000012 -0.000021 0.004275 0.007181 0.002275 -0.011057 21 O -0.000093 0.000246 -0.001741 -0.000224 0.000655 -0.001091 22 H 0.000160 -0.000161 0.000261 -0.000058 -0.000021 0.000518 19 20 21 22 1 H -0.007458 0.005191 0.000050 -0.000019 2 C -0.059389 0.014525 0.001065 0.000093 3 H 0.001080 -0.003766 0.000091 -0.000008 4 H -0.000468 0.001712 0.000031 0.000046 5 C 0.054596 -0.019679 0.001126 -0.000178 6 C 0.020950 -0.000057 0.001220 -0.000170 7 H 0.007993 -0.001040 -0.000758 0.000367 8 H 0.003177 -0.001310 -0.000921 -0.000747 9 C 0.007216 -0.003294 -0.000705 0.000424 10 H -0.000814 0.001622 0.001537 -0.000583 11 C 0.000701 -0.000328 -0.000057 0.000137 12 H 0.000180 -0.000074 0.000005 0.000013 13 H -0.000129 0.000012 -0.000093 0.000160 14 H 0.000123 -0.000021 0.000246 -0.000161 15 C -0.030522 0.004275 -0.001741 0.000261 16 H -0.007722 0.007181 -0.000224 -0.000058 17 H -0.001274 0.002275 0.000655 -0.000021 18 H 0.012317 -0.011057 -0.001091 0.000518 19 O 0.465427 -0.175800 -0.000500 0.000186 20 O -0.175800 0.889829 -0.000013 -0.000032 21 O -0.000500 -0.000013 0.000347 0.000015 22 H 0.000186 -0.000032 0.000015 -0.000184 Mulliken charges and spin densities: 1 2 1 H 0.303816 -0.002810 2 C -1.553840 -0.001845 3 H 0.207206 -0.000521 4 H 0.247476 0.001325 5 C 2.054971 -0.014244 6 C -0.649875 0.014732 7 H 0.335485 0.003044 8 H 0.457296 0.000552 9 C 0.683761 0.000307 10 H 0.483171 -0.000439 11 C -1.371485 -0.000281 12 H 0.268105 -0.000197 13 H 0.238431 0.000047 14 H 0.271014 -0.000004 15 C -1.400668 0.001133 16 H 0.235710 -0.002414 17 H 0.302714 0.000911 18 H 0.265617 0.000332 19 O -0.297833 0.289872 20 O -0.467101 0.710152 21 O -0.690177 0.000285 22 H 0.076207 0.000062 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.795342 -0.003851 5 C 2.054971 -0.014244 6 C 0.142905 0.018329 9 C 1.166931 -0.000132 11 C -0.593935 -0.000436 15 C -0.596627 -0.000038 19 O -0.297833 0.289872 20 O -0.467101 0.710152 21 O -0.613970 0.000347 APT charges: 1 1 H 0.013063 2 C -0.036546 3 H -0.002245 4 H 0.012079 5 C 0.454073 6 C -0.025669 7 H -0.011170 8 H -0.019109 9 C 0.484640 10 H -0.018776 11 C 0.000567 12 H 0.000669 13 H -0.010923 14 H -0.020835 15 C -0.046117 16 H 0.012310 17 H 0.016039 18 H 0.023517 19 O -0.331300 20 O -0.124253 21 O -0.608360 22 H 0.238346 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.013649 5 C 0.454073 6 C -0.055948 9 C 0.465864 11 C -0.030523 15 C 0.005750 19 O -0.331300 20 O -0.124253 21 O -0.370014 Electronic spatial extent (au): = 1431.5542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9237 Y= 0.8650 Z= 3.0358 Tot= 3.6966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.9513 YY= -56.6785 ZZ= -56.7927 XY= 3.7331 XZ= 0.3243 YZ= 0.9222 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8105 YY= 0.4623 ZZ= 0.3482 XY= 3.7331 XZ= 0.3243 YZ= 0.9222 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.3664 YYY= 0.3106 ZZZ= -6.4097 XYY= -3.1130 XXY= 6.9399 XXZ= 12.3661 XZZ= -0.0295 YZZ= 0.4154 YYZ= 4.2953 XYZ= -10.2093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1174.8130 YYYY= -345.9910 ZZZZ= -308.1820 XXXY= -17.4196 XXXZ= -6.2013 YYYX= -22.8257 YYYZ= 6.2941 ZZZX= -5.6162 ZZZY= 4.5134 XXYY= -253.6068 XXZZ= -257.8020 YYZZ= -110.9726 XXYZ= 7.9124 YYXZ= -5.5599 ZZXY= -0.7767 N-N= 5.054896031025D+02 E-N=-2.091171948846D+03 KE= 4.593299023404D+02 Exact polarizability: 100.151 0.378 83.407 -2.984 0.605 82.818 Approx polarizability: 97.094 -1.789 91.538 -5.698 2.099 92.045 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00018 -0.78738 -0.28096 -0.26264 2 C(13) 0.00338 3.80283 1.35695 1.26849 3 H(1) -0.00023 -1.00668 -0.35921 -0.33579 4 H(1) -0.00034 -1.52569 -0.54441 -0.50892 5 C(13) -0.00927 -10.42687 -3.72057 -3.47803 6 C(13) -0.00103 -1.15600 -0.41249 -0.38560 7 H(1) -0.00012 -0.54777 -0.19546 -0.18272 8 H(1) -0.00038 -1.71710 -0.61270 -0.57276 9 C(13) 0.00028 0.31235 0.11145 0.10419 10 H(1) 0.00013 0.56198 0.20053 0.18746 11 C(13) 0.00007 0.07713 0.02752 0.02573 12 H(1) 0.00000 -0.00752 -0.00268 -0.00251 13 H(1) 0.00001 0.03235 0.01154 0.01079 14 H(1) 0.00003 0.12964 0.04626 0.04324 15 C(13) 0.00248 2.78589 0.99408 0.92927 16 H(1) -0.00007 -0.30951 -0.11044 -0.10324 17 H(1) -0.00044 -1.96151 -0.69991 -0.65429 18 H(1) -0.00025 -1.12523 -0.40151 -0.37534 19 O(17) 0.03956 -23.98063 -8.55688 -7.99908 20 O(17) 0.04011 -24.31633 -8.67667 -8.11106 21 O(17) 0.00043 -0.25916 -0.09248 -0.08645 22 H(1) 0.00002 0.08939 0.03190 0.02982 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004629 -0.002694 0.007322 2 Atom 0.003006 -0.010508 0.007502 3 Atom -0.005278 -0.004865 0.010143 4 Atom -0.002712 -0.000093 0.002805 5 Atom -0.003908 0.002629 0.001279 6 Atom 0.003000 -0.003069 0.000069 7 Atom 0.003243 -0.005105 0.001862 8 Atom 0.000836 -0.001415 0.000579 9 Atom 0.005233 -0.003198 -0.002035 10 Atom 0.009487 -0.005026 -0.004461 11 Atom 0.002511 -0.001362 -0.001149 12 Atom 0.002291 -0.001121 -0.001169 13 Atom 0.001762 -0.000888 -0.000874 14 Atom 0.001411 -0.000891 -0.000519 15 Atom -0.009345 0.018592 -0.009248 16 Atom -0.006054 0.013867 -0.007813 17 Atom -0.002228 0.004335 -0.002107 18 Atom -0.001049 0.005724 -0.004675 19 Atom -0.478910 -0.230610 0.709520 20 Atom -0.827145 -0.445452 1.272596 21 Atom 0.002710 -0.000692 -0.002018 22 Atom 0.001271 -0.000337 -0.000934 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003531 0.004118 0.009725 2 Atom 0.003970 0.011857 0.010456 3 Atom -0.000071 0.000312 0.000551 4 Atom -0.000720 -0.000560 0.004767 5 Atom -0.005949 -0.005861 0.009181 6 Atom -0.003732 -0.006460 0.002137 7 Atom 0.000534 -0.007357 -0.000687 8 Atom -0.001950 -0.003077 0.001661 9 Atom -0.002208 -0.002374 0.000794 10 Atom -0.001641 0.001684 -0.000129 11 Atom 0.000176 -0.000896 -0.000105 12 Atom 0.001031 -0.000948 -0.000292 13 Atom 0.000052 -0.000130 -0.000008 14 Atom -0.000115 -0.000927 0.000035 15 Atom 0.000557 -0.004892 -0.005309 16 Atom -0.000950 -0.000811 0.002366 17 Atom -0.002683 -0.001429 0.002585 18 Atom -0.006913 0.001654 -0.002590 19 Atom -0.485537 0.766345 -0.904375 20 Atom -0.845152 1.397767 -1.688243 21 Atom -0.002518 -0.000061 0.000060 22 Atom -0.001315 -0.000582 0.000321 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0089 -4.739 -1.691 -1.581 -0.2819 0.8526 -0.4401 1 H(1) Bbb -0.0059 -3.124 -1.115 -1.042 0.9216 0.1131 -0.3714 Bcc 0.0147 7.863 2.806 2.623 0.2669 0.5102 0.8176 Baa -0.0154 -2.072 -0.739 -0.691 0.1029 0.8840 -0.4561 2 C(13) Bbb -0.0055 -0.738 -0.263 -0.246 0.8147 -0.3379 -0.4712 Bcc 0.0209 2.810 1.003 0.937 0.5707 0.3231 0.7550 Baa -0.0053 -2.828 -1.009 -0.943 0.9807 0.1936 -0.0267 3 H(1) Bbb -0.0049 -2.598 -0.927 -0.866 -0.1944 0.9804 -0.0320 Bcc 0.0102 5.426 1.936 1.810 0.0200 0.0365 0.9991 Baa -0.0037 -1.970 -0.703 -0.657 0.2616 0.7888 -0.5561 4 H(1) Bbb -0.0027 -1.457 -0.520 -0.486 0.9604 -0.1556 0.2312 Bcc 0.0064 3.427 1.223 1.143 -0.0958 0.5946 0.7983 Baa -0.0077 -1.037 -0.370 -0.346 0.8271 -0.0227 0.5615 5 C(13) Bbb -0.0071 -0.959 -0.342 -0.320 0.3883 0.7453 -0.5420 Bcc 0.0149 1.996 0.712 0.666 -0.4062 0.6663 0.6253 Baa -0.0055 -0.736 -0.263 -0.246 0.6517 0.5094 0.5619 6 C(13) Bbb -0.0041 -0.551 -0.196 -0.184 -0.1163 0.7992 -0.5897 Bcc 0.0096 1.287 0.459 0.429 0.7495 -0.3189 -0.5801 Baa -0.0052 -2.781 -0.992 -0.928 0.2086 0.9286 0.3071 7 H(1) Bbb -0.0048 -2.550 -0.910 -0.850 0.6419 -0.3668 0.6733 Bcc 0.0100 5.330 1.902 1.778 0.7378 0.0567 -0.6726 Baa -0.0026 -1.368 -0.488 -0.456 0.6260 0.7491 0.2168 8 H(1) Bbb -0.0023 -1.211 -0.432 -0.404 0.3934 -0.5434 0.7416 Bcc 0.0048 2.579 0.920 0.860 0.6734 -0.3789 -0.6348 Baa -0.0038 -0.507 -0.181 -0.169 0.1880 0.9649 -0.1834 9 C(13) Bbb -0.0027 -0.366 -0.131 -0.122 0.3138 0.1180 0.9421 Bcc 0.0065 0.873 0.312 0.291 0.9307 -0.2347 -0.2806 Baa -0.0052 -2.782 -0.993 -0.928 0.1220 0.9871 -0.1036 10 H(1) Bbb -0.0047 -2.483 -0.886 -0.828 -0.1041 0.1165 0.9877 Bcc 0.0099 5.266 1.879 1.756 0.9871 -0.1097 0.1170 Baa -0.0014 -0.192 -0.068 -0.064 0.1158 0.7468 0.6549 11 C(13) Bbb -0.0013 -0.175 -0.062 -0.058 0.2001 -0.6633 0.7211 Bcc 0.0027 0.366 0.131 0.122 0.9729 0.0476 -0.2262 Baa -0.0014 -0.767 -0.274 -0.256 -0.0025 0.6817 0.7316 12 H(1) Bbb -0.0014 -0.739 -0.264 -0.247 -0.3559 0.6831 -0.6377 Bcc 0.0028 1.507 0.538 0.503 0.9345 0.2620 -0.2409 Baa -0.0009 -0.476 -0.170 -0.159 0.0049 0.8891 0.4577 13 H(1) Bbb -0.0009 -0.468 -0.167 -0.156 0.0528 -0.4573 0.8877 Bcc 0.0018 0.944 0.337 0.315 0.9986 0.0199 -0.0492 Baa -0.0009 -0.483 -0.172 -0.161 0.2680 0.7740 0.5736 14 H(1) Bbb -0.0009 -0.472 -0.168 -0.157 0.2629 -0.6316 0.7294 Bcc 0.0018 0.955 0.341 0.318 0.9268 -0.0447 -0.3728 Baa -0.0145 -1.952 -0.696 -0.651 0.6754 0.1056 0.7298 15 C(13) Bbb -0.0051 -0.684 -0.244 -0.228 0.7357 -0.1645 -0.6571 Bcc 0.0196 2.636 0.941 0.879 0.0507 0.9807 -0.1888 Baa -0.0083 -4.425 -1.579 -1.476 0.3057 -0.0881 0.9480 16 H(1) Bbb -0.0059 -3.138 -1.120 -1.047 0.9507 0.0816 -0.2990 Bcc 0.0142 7.563 2.699 2.523 -0.0510 0.9928 0.1087 Baa -0.0036 -1.923 -0.686 -0.642 0.7622 0.0473 0.6456 17 H(1) Bbb -0.0027 -1.441 -0.514 -0.481 -0.5552 -0.4651 0.6896 Bcc 0.0063 3.364 1.200 1.122 -0.3329 0.8840 0.3282 Baa -0.0054 -2.867 -1.023 -0.956 0.8266 0.4302 -0.3629 18 H(1) Bbb -0.0053 -2.816 -1.005 -0.939 0.2172 0.3509 0.9109 Bcc 0.0107 5.683 2.028 1.896 -0.5192 0.8317 -0.1966 Baa -0.8689 62.876 22.436 20.973 0.9057 0.3502 -0.2391 19 O(17) Bbb -0.7770 56.222 20.061 18.754 -0.1601 0.8045 0.5720 Bcc 1.6459 -119.098 -42.497 -39.727 0.3926 -0.4797 0.7847 Baa -1.5255 110.381 39.387 36.819 0.9005 0.0263 -0.4340 20 O(17) Bbb -1.4787 106.998 38.179 35.691 0.1878 0.8768 0.4426 Bcc 3.0042 -217.378 -77.566 -72.510 0.3922 -0.4801 0.7847 Baa -0.0020 0.148 0.053 0.049 0.3591 0.6937 -0.6244 21 O(17) Bbb -0.0020 0.145 0.052 0.048 0.3023 0.5465 0.7810 Bcc 0.0040 -0.293 -0.105 -0.098 0.8830 -0.4692 -0.0135 Baa -0.0011 -0.577 -0.206 -0.192 0.4416 0.4447 0.7793 22 H(1) Bbb -0.0011 -0.571 -0.204 -0.191 0.2787 0.7576 -0.5903 Bcc 0.0022 1.148 0.410 0.383 0.8528 -0.4779 -0.2106 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.0033 -3.2364 -0.0005 0.0007 0.0010 8.0075 Low frequencies --- 56.7130 89.6138 108.6231 Diagonal vibrational polarizability: 52.4531963 13.5473662 14.7432659 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 -- 56.6078 89.6095 108.6228 Red. masses -- 3.8415 3.4504 6.0055 Frc consts -- 0.0073 0.0163 0.0417 IR Inten -- 1.2913 1.5170 0.4154 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.09 0.03 0.06 -0.09 -0.03 0.01 0.02 -0.09 2 6 0.01 -0.12 0.03 0.07 -0.03 0.01 0.03 -0.11 -0.10 3 1 0.01 -0.18 -0.07 0.04 -0.04 0.00 0.09 -0.23 -0.29 4 1 0.03 -0.19 0.12 0.15 -0.03 0.04 -0.02 -0.26 0.06 5 6 0.00 0.01 0.04 0.02 0.05 0.06 0.00 0.05 -0.08 6 6 -0.01 0.03 0.03 0.00 0.17 0.08 0.00 0.08 -0.05 7 1 -0.01 0.07 0.11 -0.04 0.24 0.24 0.01 0.10 0.00 8 1 -0.03 0.09 -0.03 -0.01 0.31 -0.05 0.02 0.11 -0.07 9 6 0.01 -0.09 0.01 0.07 0.03 0.00 -0.05 0.01 0.00 10 1 0.00 -0.30 0.10 0.20 0.10 0.02 -0.08 0.02 -0.02 11 6 -0.05 0.07 0.17 0.16 -0.14 -0.12 0.03 -0.06 0.08 12 1 -0.12 0.07 0.40 0.31 -0.10 -0.13 0.10 -0.04 0.06 13 1 -0.04 -0.03 0.15 0.21 -0.25 -0.19 -0.02 -0.11 0.14 14 1 -0.04 0.29 0.10 0.02 -0.23 -0.15 0.08 -0.08 0.11 15 6 0.04 0.07 0.14 0.09 0.04 0.05 0.03 0.12 0.04 16 1 0.05 0.07 0.17 0.08 -0.06 -0.05 0.01 -0.02 -0.14 17 1 0.06 0.03 0.22 0.23 0.07 0.08 0.31 0.12 0.19 18 1 0.05 0.17 0.14 0.00 0.11 0.10 -0.15 0.32 0.16 19 8 -0.04 0.07 -0.05 -0.12 0.00 0.06 -0.10 0.15 -0.24 20 8 -0.06 0.09 -0.08 -0.18 -0.08 -0.07 0.18 -0.20 0.31 21 8 0.09 -0.14 -0.26 -0.07 -0.02 -0.03 -0.14 -0.02 0.00 22 1 0.12 0.06 -0.33 -0.19 -0.09 -0.07 -0.07 -0.01 0.05 4 5 6 A A A Frequencies -- 182.5886 219.9121 240.7024 Red. masses -- 3.8490 1.0628 1.1732 Frc consts -- 0.0756 0.0303 0.0400 IR Inten -- 2.4518 0.5773 68.7523 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.19 0.25 -0.04 0.47 0.07 -0.02 -0.07 0.02 2 6 -0.11 -0.08 0.11 -0.01 0.02 0.01 -0.03 0.04 0.02 3 1 -0.29 -0.07 0.12 0.30 -0.17 -0.26 -0.12 0.11 0.11 4 1 -0.13 -0.05 0.07 -0.31 -0.26 0.25 0.02 0.13 -0.07 5 6 0.04 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.02 0.00 6 6 -0.02 0.09 -0.12 0.00 0.00 0.00 0.00 -0.03 -0.02 7 1 -0.08 0.11 -0.05 0.00 0.00 0.01 0.03 -0.04 -0.06 8 1 0.02 0.13 -0.15 -0.01 0.00 0.00 -0.03 -0.08 0.02 9 6 -0.09 0.05 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.01 10 1 -0.16 0.07 -0.09 0.00 0.00 0.00 -0.01 -0.01 -0.02 11 6 0.03 -0.03 0.13 -0.01 0.01 -0.01 0.01 -0.04 0.00 12 1 0.11 -0.02 0.02 -0.03 0.01 0.00 -0.02 -0.07 -0.21 13 1 -0.12 -0.03 0.31 0.00 0.01 -0.03 -0.07 0.13 0.11 14 1 0.22 -0.10 0.24 -0.03 0.02 -0.02 0.15 -0.18 0.11 15 6 0.20 -0.04 -0.04 0.00 -0.02 -0.02 0.02 0.03 0.01 16 1 0.22 -0.15 -0.02 -0.04 -0.22 -0.29 0.02 -0.05 -0.04 17 1 0.28 0.00 -0.05 0.34 0.04 0.07 0.14 0.05 0.05 18 1 0.21 0.01 -0.05 -0.24 0.11 0.15 -0.03 0.10 0.05 19 8 0.12 -0.06 0.05 0.02 -0.02 0.03 -0.03 0.02 0.00 20 8 0.06 0.09 -0.08 -0.01 0.02 -0.02 -0.03 -0.03 -0.01 21 8 -0.23 0.02 -0.02 0.01 0.00 0.00 0.02 -0.02 -0.01 22 1 -0.06 0.04 0.08 0.10 0.04 0.04 0.74 0.29 0.29 7 8 9 A A A Frequencies -- 254.2099 264.3413 280.3736 Red. masses -- 1.1312 1.0949 2.2907 Frc consts -- 0.0431 0.0451 0.1061 IR Inten -- 2.4659 35.5074 3.7038 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.25 -0.06 -0.01 0.13 0.02 0.09 -0.22 -0.25 2 6 0.02 0.00 -0.01 0.00 -0.04 -0.01 0.13 -0.09 -0.08 3 1 -0.15 0.12 0.16 0.11 -0.13 -0.14 0.13 -0.07 -0.05 4 1 0.19 0.17 -0.15 -0.10 -0.16 0.11 0.34 -0.05 -0.07 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 0.04 6 6 -0.01 -0.01 0.01 0.00 0.04 0.01 -0.03 0.06 0.06 7 1 0.01 -0.01 0.00 -0.03 0.06 0.06 -0.14 0.11 0.18 8 1 0.01 -0.02 0.03 0.03 0.08 -0.01 0.02 0.18 -0.02 9 6 -0.02 -0.01 0.02 0.00 0.02 0.01 -0.02 0.04 0.01 10 1 -0.01 -0.01 0.02 0.01 0.04 0.01 0.03 0.02 0.04 11 6 -0.05 0.00 -0.04 0.02 -0.02 -0.01 -0.02 0.01 -0.03 12 1 -0.01 0.06 0.33 0.11 0.04 0.26 -0.08 -0.04 -0.36 13 1 0.12 -0.26 -0.25 0.13 -0.26 -0.15 -0.10 0.28 0.08 14 1 -0.32 0.25 -0.23 -0.19 0.15 -0.15 0.13 -0.22 0.11 15 6 0.03 -0.01 0.00 -0.01 -0.02 -0.02 -0.11 -0.08 -0.01 16 1 -0.01 -0.20 -0.23 0.02 0.17 0.21 -0.16 -0.08 -0.17 17 1 0.33 0.04 0.09 -0.32 -0.05 -0.14 -0.02 -0.06 0.03 18 1 -0.18 0.12 0.14 0.20 -0.17 -0.17 -0.25 -0.10 0.10 19 8 0.02 0.00 -0.01 0.00 -0.01 0.00 0.04 -0.04 0.05 20 8 0.02 0.03 0.00 0.01 0.01 0.01 0.04 0.12 0.06 21 8 -0.03 -0.01 0.02 -0.04 0.01 0.00 -0.07 0.00 -0.08 22 1 0.12 0.04 0.09 0.46 0.21 0.22 0.22 0.17 0.02 10 11 12 A A A Frequencies -- 305.3248 325.4290 385.1262 Red. masses -- 3.5677 2.3388 2.4870 Frc consts -- 0.1960 0.1459 0.2173 IR Inten -- 5.2717 0.3493 3.8968 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.24 -0.16 0.04 0.13 -0.10 -0.02 0.01 0.27 2 6 0.15 0.11 -0.03 0.07 0.03 -0.04 -0.09 0.02 0.08 3 1 0.35 0.11 -0.02 0.18 0.00 -0.09 -0.19 0.06 0.14 4 1 0.13 0.09 -0.02 0.05 -0.02 0.02 -0.22 0.06 -0.01 5 6 0.07 0.00 0.03 0.01 0.03 0.00 0.05 -0.03 -0.03 6 6 0.02 -0.05 -0.08 -0.01 0.02 0.05 0.02 0.12 0.08 7 1 0.00 -0.11 -0.20 0.04 0.05 0.12 -0.07 0.26 0.40 8 1 0.00 -0.17 0.02 -0.01 0.07 0.01 0.13 0.41 -0.13 9 6 -0.05 0.02 -0.07 -0.06 -0.08 0.07 0.01 -0.01 0.09 10 1 -0.10 0.04 -0.09 -0.04 -0.09 0.08 0.07 -0.04 0.12 11 6 -0.07 0.05 -0.02 -0.18 -0.01 -0.08 -0.06 0.01 -0.05 12 1 -0.11 0.05 0.06 -0.37 -0.09 -0.28 -0.17 -0.03 -0.18 13 1 -0.06 0.04 -0.03 -0.13 0.28 -0.12 0.01 0.20 -0.11 14 1 -0.06 0.14 -0.05 -0.19 -0.14 -0.03 -0.12 -0.08 -0.04 15 6 -0.03 0.11 0.19 0.20 0.01 -0.04 -0.09 0.01 0.03 16 1 -0.04 0.31 0.26 0.28 -0.03 0.21 -0.13 0.13 -0.05 17 1 -0.15 -0.06 0.35 0.05 0.05 -0.17 -0.12 -0.06 0.11 18 1 -0.01 0.22 0.17 0.43 -0.04 -0.20 -0.17 0.01 0.09 19 8 0.09 -0.07 0.10 -0.01 0.04 0.00 0.08 -0.01 -0.10 20 8 0.01 -0.16 -0.08 0.00 0.03 0.02 0.10 -0.10 -0.11 21 8 -0.18 -0.01 -0.06 -0.02 -0.08 0.04 0.00 -0.04 0.01 22 1 0.05 0.04 0.06 -0.03 -0.06 0.03 0.07 0.03 0.02 13 14 15 A A A Frequencies -- 420.6709 422.9545 471.7891 Red. masses -- 2.5789 3.3610 2.3294 Frc consts -- 0.2689 0.3543 0.3055 IR Inten -- 0.7226 10.5946 9.0425 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.35 -0.11 0.10 0.11 0.23 0.00 -0.05 0.00 2 6 0.00 0.14 -0.05 0.09 0.04 0.17 0.00 -0.02 0.01 3 1 0.26 0.26 0.18 0.12 0.07 0.23 -0.03 -0.06 -0.06 4 1 -0.18 0.25 -0.23 -0.02 0.06 0.12 0.05 -0.06 0.07 5 6 -0.04 -0.16 0.00 0.08 -0.02 0.13 -0.01 0.05 0.01 6 6 -0.06 -0.01 0.04 0.06 -0.08 0.06 -0.02 -0.03 0.07 7 1 -0.19 0.04 0.16 0.04 -0.21 -0.21 0.06 -0.16 -0.22 8 1 0.02 0.13 -0.05 0.04 -0.30 0.24 0.07 -0.27 0.30 9 6 -0.04 0.05 0.01 0.05 0.05 0.01 -0.12 0.09 0.14 10 1 -0.02 0.04 0.02 0.08 0.06 0.02 -0.09 0.01 0.19 11 6 0.03 -0.04 0.03 0.03 0.08 -0.02 -0.06 -0.13 0.02 12 1 0.20 0.00 0.03 -0.06 0.05 -0.04 0.24 -0.07 -0.14 13 1 0.00 -0.18 0.05 0.06 0.17 -0.04 0.00 -0.27 -0.05 14 1 0.02 -0.10 0.04 0.04 0.10 -0.03 -0.25 -0.41 0.05 15 6 0.07 -0.12 0.13 -0.01 -0.15 -0.04 0.00 0.03 -0.03 16 1 0.12 -0.17 0.26 -0.03 -0.20 -0.15 0.01 0.00 -0.03 17 1 0.10 -0.17 0.21 -0.03 0.01 -0.28 0.02 0.07 -0.08 18 1 0.17 0.06 0.05 -0.03 -0.44 -0.02 0.01 -0.01 -0.03 19 8 -0.05 -0.06 -0.13 -0.07 0.14 -0.13 0.06 0.02 0.01 20 8 0.02 0.06 0.02 -0.01 -0.02 -0.02 0.04 -0.05 -0.05 21 8 0.02 0.06 -0.03 -0.15 -0.03 -0.08 0.05 0.10 -0.11 22 1 -0.01 0.11 -0.08 -0.01 0.04 -0.02 -0.08 0.29 -0.28 16 17 18 A A A Frequencies -- 515.9137 611.2860 752.2504 Red. masses -- 2.8440 3.0599 5.1189 Frc consts -- 0.4460 0.6737 1.7067 IR Inten -- 7.4164 3.7771 3.1027 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.00 0.02 0.17 0.04 0.37 0.16 0.02 0.24 2 6 -0.13 -0.01 -0.10 0.07 0.00 0.08 0.14 0.01 0.19 3 1 -0.19 0.00 -0.09 -0.04 0.06 0.18 0.13 0.01 0.19 4 1 -0.22 0.00 -0.14 -0.19 0.04 -0.06 0.15 -0.01 0.23 5 6 -0.04 -0.02 -0.10 0.19 -0.09 -0.12 -0.04 0.07 0.07 6 6 0.09 -0.04 0.10 0.17 0.03 -0.13 -0.11 0.01 0.09 7 1 0.17 -0.18 -0.21 0.17 0.04 -0.10 -0.05 -0.05 -0.05 8 1 0.22 -0.28 0.35 0.28 0.05 -0.11 -0.29 -0.15 0.17 9 6 0.11 0.06 0.15 -0.05 0.00 0.03 -0.01 -0.01 -0.05 10 1 0.22 0.04 0.20 -0.18 -0.04 -0.01 0.09 0.03 -0.03 11 6 0.09 0.10 -0.03 -0.09 -0.06 0.01 0.00 0.00 -0.01 12 1 -0.05 0.05 -0.12 -0.04 -0.06 -0.07 0.00 0.01 0.07 13 1 0.20 0.28 -0.14 -0.01 -0.06 -0.08 -0.10 -0.05 0.10 14 1 -0.02 0.04 -0.05 -0.23 -0.18 0.00 0.14 0.09 0.01 15 6 0.03 0.06 0.00 -0.01 0.01 -0.02 0.01 0.23 -0.13 16 1 0.06 0.07 0.11 -0.11 0.34 -0.16 0.00 0.26 -0.14 17 1 0.05 -0.04 0.14 -0.12 -0.19 0.20 -0.01 0.26 -0.16 18 1 0.08 0.26 -0.05 -0.18 0.05 0.10 0.00 0.24 -0.13 19 8 -0.02 -0.10 0.01 -0.11 -0.04 0.02 -0.04 -0.33 -0.19 20 8 -0.02 0.05 0.04 -0.10 0.08 0.10 0.03 0.06 0.03 21 8 -0.11 -0.07 -0.06 0.02 0.03 -0.02 0.01 0.00 0.01 22 1 -0.01 0.06 -0.05 -0.05 0.07 -0.08 0.02 -0.05 0.04 19 20 21 A A A Frequencies -- 827.4219 879.0357 902.3931 Red. masses -- 2.7525 2.2592 2.0303 Frc consts -- 1.1103 1.0286 0.9741 IR Inten -- 4.5191 6.0776 2.3090 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.01 -0.23 0.00 0.02 -0.05 -0.12 -0.05 -0.21 2 6 -0.04 0.03 0.01 0.05 -0.02 0.08 -0.04 0.02 0.03 3 1 0.05 -0.03 -0.10 0.19 0.01 0.14 0.04 -0.05 -0.08 4 1 0.18 -0.01 0.13 0.10 0.03 0.04 0.20 -0.02 0.16 5 6 -0.05 0.12 0.08 -0.04 -0.07 -0.03 -0.07 0.05 0.07 6 6 0.02 0.21 -0.18 -0.09 -0.07 -0.12 0.18 -0.12 -0.05 7 1 0.19 0.04 -0.57 -0.24 0.01 0.07 0.15 0.08 0.38 8 1 -0.06 -0.19 0.14 -0.02 0.12 -0.25 0.20 0.24 -0.35 9 6 0.01 0.02 0.05 -0.07 0.04 0.10 0.03 -0.04 0.02 10 1 -0.07 -0.11 0.07 -0.27 -0.14 0.09 -0.17 0.01 -0.08 11 6 0.01 0.00 0.03 0.11 0.14 0.01 0.00 -0.02 0.03 12 1 -0.07 -0.04 -0.10 0.39 0.18 -0.27 -0.08 -0.05 -0.05 13 1 0.19 0.13 -0.16 0.34 0.08 -0.24 0.12 0.08 -0.10 14 1 -0.22 -0.11 -0.02 -0.22 -0.22 0.00 -0.15 -0.07 -0.02 15 6 -0.01 -0.11 0.10 -0.01 0.06 -0.05 -0.05 0.04 0.03 16 1 -0.04 -0.10 0.03 0.02 0.00 0.01 0.04 -0.30 0.11 17 1 -0.06 -0.06 0.01 0.04 0.06 -0.02 0.10 0.27 -0.21 18 1 -0.06 -0.27 0.15 0.04 0.14 -0.09 0.11 -0.05 -0.08 19 8 0.00 -0.10 -0.07 0.00 0.03 0.02 -0.01 -0.06 -0.03 20 8 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 21 8 0.04 -0.07 0.04 0.02 -0.11 0.03 -0.04 0.08 -0.04 22 1 0.01 -0.06 0.00 -0.01 0.05 -0.07 -0.03 0.10 -0.04 22 23 24 A A A Frequencies -- 956.1733 962.0268 1001.6580 Red. masses -- 1.4322 1.8446 1.6358 Frc consts -- 0.7715 1.0059 0.9670 IR Inten -- 0.2301 7.0098 5.7621 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.19 0.16 0.04 -0.04 0.10 -0.18 0.07 -0.30 2 6 0.06 0.09 0.06 -0.02 0.02 -0.07 -0.03 -0.04 0.08 3 1 -0.23 -0.10 -0.28 -0.22 -0.02 -0.16 0.35 0.01 0.21 4 1 0.25 -0.12 0.38 -0.09 -0.04 -0.02 0.15 0.07 -0.01 5 6 -0.04 0.04 -0.07 0.05 0.08 0.04 -0.06 -0.07 -0.02 6 6 0.01 -0.01 0.01 0.07 -0.03 0.07 0.08 0.06 -0.01 7 1 0.07 0.01 0.03 0.20 0.02 0.17 0.08 0.01 -0.13 8 1 0.05 0.02 0.01 0.03 0.03 0.01 0.41 0.02 0.13 9 6 -0.01 0.00 0.00 -0.10 0.02 -0.05 -0.01 0.08 -0.02 10 1 0.01 0.01 0.00 -0.16 -0.06 -0.05 0.18 0.12 0.04 11 6 0.00 0.01 -0.02 -0.03 0.12 -0.06 -0.07 0.00 -0.06 12 1 0.06 0.03 0.01 0.56 0.27 -0.13 0.11 0.06 0.10 13 1 -0.05 -0.05 0.04 -0.22 -0.34 0.11 -0.32 -0.23 0.20 14 1 0.05 0.01 0.01 0.10 -0.15 0.09 0.20 0.04 0.04 15 6 -0.05 -0.10 -0.04 0.02 -0.02 0.06 -0.05 0.03 -0.03 16 1 0.06 -0.13 0.31 -0.02 0.00 -0.08 0.02 -0.14 0.09 17 1 0.08 -0.30 0.31 -0.04 0.06 -0.08 0.07 0.10 -0.05 18 1 0.09 0.39 -0.15 -0.04 -0.25 0.12 0.09 0.15 -0.13 19 8 0.00 0.01 -0.01 0.00 -0.04 -0.02 0.00 0.02 0.01 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 21 8 0.00 -0.01 0.00 0.01 -0.08 0.02 0.02 -0.07 0.02 22 1 0.00 0.00 0.00 0.03 -0.07 0.02 0.02 -0.05 0.00 25 26 27 A A A Frequencies -- 1021.8971 1067.3197 1097.2545 Red. masses -- 1.3447 1.5332 2.0915 Frc consts -- 0.8273 1.0291 1.4836 IR Inten -- 1.2341 47.6743 7.0449 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 -0.04 -0.43 -0.05 0.07 -0.06 -0.02 -0.14 -0.06 2 6 -0.09 0.02 0.05 -0.01 -0.04 0.02 -0.04 0.08 -0.02 3 1 0.20 -0.06 -0.06 0.14 0.03 0.15 -0.20 -0.08 -0.30 4 1 0.31 0.03 0.18 -0.04 0.04 -0.10 0.14 -0.07 0.21 5 6 0.01 0.00 0.01 -0.02 -0.01 0.01 0.06 -0.06 0.05 6 6 0.00 -0.04 0.02 0.03 0.05 0.06 -0.02 -0.06 -0.02 7 1 0.11 0.01 0.12 0.14 0.00 -0.06 -0.54 -0.08 -0.01 8 1 -0.02 0.01 -0.02 -0.10 -0.09 0.13 0.07 0.08 -0.10 9 6 -0.01 -0.04 0.02 0.07 -0.07 -0.09 0.14 0.17 -0.05 10 1 -0.01 0.00 0.01 -0.06 -0.33 -0.03 0.22 0.11 0.00 11 6 0.02 0.01 -0.02 -0.04 0.06 0.07 -0.10 -0.03 0.08 12 1 0.04 0.02 0.01 0.22 0.09 -0.21 -0.03 -0.03 -0.05 13 1 -0.02 -0.01 0.02 0.12 -0.11 -0.13 -0.04 -0.12 0.00 14 1 0.07 0.04 0.00 -0.33 -0.33 0.09 -0.31 -0.25 0.08 15 6 0.10 -0.03 -0.05 -0.02 -0.01 -0.04 0.03 0.03 -0.01 16 1 -0.04 0.48 -0.23 0.02 0.00 0.09 -0.02 0.12 -0.11 17 1 -0.17 -0.30 0.20 0.02 -0.09 0.10 -0.02 0.04 -0.04 18 1 -0.20 -0.02 0.16 0.02 0.20 -0.08 -0.02 -0.04 0.03 19 8 -0.01 0.01 -0.02 0.00 0.02 0.01 -0.01 0.00 -0.01 20 8 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 21 8 -0.01 0.02 -0.01 -0.02 0.07 -0.03 0.01 -0.06 0.00 22 1 -0.01 0.06 -0.02 0.07 -0.44 0.28 0.04 -0.25 0.11 28 29 30 A A A Frequencies -- 1150.1770 1170.8712 1223.8907 Red. masses -- 1.8174 2.1149 2.6611 Frc consts -- 1.4166 1.7083 2.3485 IR Inten -- 76.5163 11.5923 22.2372 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.12 -0.02 0.05 0.12 0.10 -0.10 -0.05 -0.18 2 6 -0.01 -0.07 -0.03 0.04 -0.06 0.00 -0.06 0.02 -0.06 3 1 0.05 0.06 0.17 0.06 0.07 0.19 -0.17 -0.05 -0.20 4 1 -0.19 0.05 -0.22 -0.14 0.04 -0.17 -0.09 -0.01 -0.04 5 6 -0.01 0.07 0.11 -0.04 0.11 0.00 0.17 -0.08 0.23 6 6 0.07 -0.02 0.04 -0.04 -0.06 -0.12 0.04 0.06 -0.06 7 1 0.12 0.03 0.12 0.08 0.05 0.08 -0.40 -0.03 -0.17 8 1 -0.29 -0.01 -0.08 -0.35 0.05 -0.31 -0.12 -0.09 0.01 9 6 -0.01 0.12 -0.07 0.16 -0.02 0.14 -0.02 -0.11 0.09 10 1 -0.24 0.33 -0.25 0.40 0.09 0.19 -0.06 -0.25 0.14 11 6 0.00 -0.03 0.04 -0.10 0.03 -0.04 0.00 0.02 -0.07 12 1 -0.14 -0.07 -0.03 0.23 0.13 0.06 0.12 0.06 0.07 13 1 0.08 0.09 -0.05 -0.27 -0.28 0.14 -0.11 -0.07 0.06 14 1 -0.16 -0.01 -0.03 0.10 -0.14 0.11 0.24 0.09 0.00 15 6 -0.01 -0.04 -0.09 0.01 -0.04 -0.01 -0.07 0.02 -0.09 16 1 0.03 0.12 0.15 0.01 0.03 0.05 0.04 -0.01 0.23 17 1 0.04 -0.24 0.23 -0.04 -0.14 0.10 0.20 0.01 0.09 18 1 -0.02 0.32 -0.09 -0.05 0.03 0.04 0.10 0.38 -0.23 19 8 0.02 0.00 -0.01 0.02 -0.01 -0.01 0.01 0.00 -0.03 20 8 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.03 0.00 0.01 21 8 0.02 -0.09 0.02 -0.03 0.02 -0.01 -0.01 0.04 0.00 22 1 -0.04 0.26 -0.19 -0.02 0.10 -0.03 -0.02 0.07 -0.02 31 32 33 A A A Frequencies -- 1245.5315 1283.4980 1306.6834 Red. masses -- 1.6456 6.3687 2.5070 Frc consts -- 1.5041 6.1815 2.5220 IR Inten -- 23.0346 0.7958 16.0153 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.10 0.13 -0.15 0.02 -0.18 -0.15 0.13 -0.18 2 6 0.04 -0.03 -0.03 -0.08 -0.01 0.06 -0.06 -0.05 0.04 3 1 -0.08 0.06 0.10 0.29 -0.06 0.01 0.21 -0.04 0.06 4 1 -0.13 -0.01 -0.09 0.27 0.11 0.01 0.12 0.15 -0.15 5 6 -0.08 0.09 0.08 0.18 0.04 -0.19 0.18 0.16 -0.08 6 6 -0.01 -0.04 -0.03 -0.06 0.01 0.09 -0.03 -0.07 0.01 7 1 -0.20 -0.02 0.03 -0.07 -0.02 0.03 -0.16 -0.02 0.12 8 1 0.64 0.14 0.04 -0.41 -0.09 0.05 -0.17 0.02 -0.10 9 6 -0.07 0.04 0.00 0.00 0.01 -0.03 -0.06 0.11 0.04 10 1 0.11 -0.23 0.19 -0.01 0.10 -0.07 -0.03 -0.22 0.20 11 6 0.04 -0.02 -0.01 0.01 0.00 0.02 0.04 -0.04 -0.03 12 1 -0.09 -0.05 0.04 -0.02 -0.01 -0.04 -0.12 -0.06 0.11 13 1 0.03 0.09 0.01 0.04 0.01 -0.02 -0.05 0.11 0.08 14 1 0.05 0.10 -0.04 -0.08 -0.03 0.00 0.03 0.10 -0.07 15 6 0.04 -0.03 -0.03 -0.07 -0.01 0.06 -0.06 -0.03 0.01 16 1 0.01 0.17 0.00 -0.01 -0.29 0.07 0.02 -0.22 0.19 17 1 -0.06 -0.14 0.09 0.13 0.12 -0.03 0.16 -0.04 0.14 18 1 -0.11 0.07 0.07 0.17 -0.13 -0.11 0.10 -0.08 -0.09 19 8 0.08 0.00 -0.04 0.34 0.01 -0.16 -0.10 -0.04 0.03 20 8 -0.07 -0.01 0.03 -0.34 -0.02 0.16 0.08 0.02 -0.03 21 8 0.01 0.02 -0.02 0.00 -0.01 0.01 0.02 0.00 -0.03 22 1 0.07 -0.37 0.20 -0.01 0.04 -0.03 0.09 -0.48 0.25 34 35 36 A A A Frequencies -- 1344.2087 1354.4584 1409.2743 Red. masses -- 1.4945 1.3246 1.3005 Frc consts -- 1.5910 1.4318 1.5217 IR Inten -- 5.9953 5.3214 19.2416 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.06 -0.05 0.02 -0.12 -0.02 0.13 0.02 0.46 2 6 -0.02 -0.02 0.00 0.01 0.03 -0.01 -0.08 0.00 -0.10 3 1 0.02 -0.02 -0.02 -0.06 -0.01 -0.08 0.29 0.19 0.27 4 1 0.02 0.05 -0.07 -0.08 -0.05 0.04 0.40 -0.16 0.27 5 6 0.09 0.05 0.02 0.01 -0.09 0.05 0.01 -0.02 0.04 6 6 -0.08 -0.02 -0.02 -0.03 -0.01 -0.05 -0.01 0.00 -0.01 7 1 0.09 0.00 0.01 0.68 0.13 0.19 0.07 0.03 0.04 8 1 0.40 0.08 0.06 -0.26 -0.07 -0.07 0.00 -0.04 0.02 9 6 -0.05 -0.08 -0.07 -0.07 0.07 0.02 0.00 0.00 0.01 10 1 0.65 0.32 0.04 0.31 0.09 0.18 0.00 0.03 -0.01 11 6 -0.01 0.03 0.08 0.01 -0.02 0.01 -0.03 -0.02 0.01 12 1 0.09 0.03 -0.20 0.00 -0.01 0.03 0.13 0.03 -0.01 13 1 0.19 0.00 -0.15 0.01 0.14 0.02 0.06 0.10 -0.07 14 1 -0.11 -0.03 0.04 -0.05 0.05 -0.03 0.08 0.09 0.01 15 6 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 0.07 -0.04 16 1 0.00 -0.03 0.08 -0.04 0.09 -0.07 0.08 -0.23 0.09 17 1 0.09 0.01 0.03 0.05 0.09 -0.08 -0.05 -0.17 0.24 18 1 0.05 0.03 -0.06 0.07 0.11 -0.07 -0.06 -0.25 0.02 19 8 -0.03 -0.02 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 20 8 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.02 0.01 0.00 -0.03 0.00 0.00 0.00 22 1 -0.05 0.24 -0.13 0.06 -0.31 0.16 0.00 -0.04 0.02 37 38 39 A A A Frequencies -- 1413.3460 1415.4901 1427.3981 Red. masses -- 1.2682 1.4150 1.2359 Frc consts -- 1.4926 1.6704 1.4837 IR Inten -- 9.6488 13.6276 40.3342 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 -0.06 -0.04 -0.04 -0.18 -0.04 -0.05 -0.17 2 6 0.01 0.00 0.02 0.04 0.01 0.04 0.03 0.01 0.03 3 1 -0.04 -0.04 -0.06 -0.11 -0.05 -0.07 -0.11 -0.07 -0.12 4 1 -0.05 0.05 -0.07 -0.17 0.02 -0.06 -0.19 0.05 -0.10 5 6 0.01 0.01 0.00 -0.05 -0.01 -0.02 0.01 -0.01 0.02 6 6 -0.04 0.00 0.00 0.13 0.01 0.01 -0.05 0.01 -0.02 7 1 0.02 0.02 0.04 -0.34 -0.02 0.00 0.08 0.08 0.11 8 1 0.14 -0.02 0.08 -0.36 -0.10 -0.06 0.16 -0.09 0.14 9 6 0.05 -0.01 0.04 -0.08 0.00 -0.02 0.01 -0.04 0.05 10 1 -0.30 0.29 -0.23 0.39 0.02 0.16 -0.17 0.43 -0.22 11 6 -0.10 -0.06 0.02 -0.03 -0.03 0.03 0.03 0.04 -0.02 12 1 0.46 0.10 0.00 0.24 0.03 -0.15 -0.17 -0.01 0.11 13 1 0.21 0.31 -0.27 0.13 0.17 -0.13 -0.06 -0.11 0.07 14 1 0.34 0.26 0.07 0.09 0.24 -0.02 -0.09 -0.21 0.03 15 6 -0.01 -0.03 0.01 0.03 0.06 -0.02 0.00 0.08 -0.04 16 1 -0.03 0.10 -0.02 0.08 -0.27 0.00 0.10 -0.34 0.07 17 1 0.05 0.07 -0.08 -0.21 -0.17 0.16 -0.13 -0.22 0.29 18 1 0.03 0.09 -0.02 -0.09 -0.18 0.08 -0.06 -0.28 0.03 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.00 -0.03 0.01 0.00 0.00 0.01 0.00 -0.03 22 1 0.03 -0.19 0.08 0.01 -0.04 0.02 0.04 -0.20 0.09 40 41 42 A A A Frequencies -- 1433.5420 1466.1065 1480.0308 Red. masses -- 1.3376 1.0884 1.0542 Frc consts -- 1.6196 1.3784 1.3606 IR Inten -- 12.3205 3.9093 2.0373 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.07 0.17 0.03 0.04 0.13 -0.05 -0.03 -0.21 2 6 -0.02 -0.01 -0.03 -0.01 -0.01 0.01 0.03 0.00 -0.02 3 1 0.09 0.07 0.11 0.07 -0.09 -0.12 -0.14 0.19 0.28 4 1 0.18 -0.04 0.08 0.10 0.13 -0.12 -0.16 -0.25 0.25 5 6 -0.02 0.01 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.02 6 6 0.08 0.02 0.00 0.00 0.01 -0.07 0.02 0.01 -0.02 7 1 -0.34 -0.01 -0.02 -0.14 0.28 0.56 -0.13 0.09 0.20 8 1 -0.17 -0.09 0.01 0.04 -0.49 0.39 0.00 -0.19 0.14 9 6 -0.07 -0.07 0.06 0.02 0.01 -0.02 0.00 -0.01 0.00 10 1 0.11 0.59 -0.14 0.00 -0.13 0.03 0.01 0.01 -0.01 11 6 0.03 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 12 1 -0.11 0.00 0.03 0.02 -0.01 -0.07 0.00 -0.01 -0.07 13 1 -0.02 -0.08 0.04 -0.05 -0.01 0.06 -0.02 -0.04 0.02 14 1 -0.08 -0.13 0.01 -0.06 0.06 -0.05 -0.02 0.05 -0.02 15 6 0.01 -0.05 0.03 0.01 -0.01 0.01 -0.04 0.00 0.01 16 1 -0.06 0.17 -0.06 -0.01 -0.06 -0.06 -0.09 0.30 -0.06 17 1 -0.01 0.13 -0.23 -0.14 0.01 -0.10 0.44 0.02 0.22 18 1 0.00 0.25 0.02 -0.02 0.16 0.02 0.24 -0.32 -0.17 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.06 -0.31 0.15 -0.03 0.09 -0.05 -0.01 0.01 -0.01 43 44 45 A A A Frequencies -- 1494.2071 1498.7534 1502.4101 Red. masses -- 1.0457 1.0630 1.0841 Frc consts -- 1.3755 1.4068 1.4417 IR Inten -- 2.3751 2.1319 4.5781 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.45 0.05 0.01 -0.05 0.03 -0.06 -0.24 -0.27 2 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.01 0.02 -0.03 3 1 0.37 -0.05 -0.08 0.06 -0.02 -0.03 0.03 0.24 0.35 4 1 -0.24 0.01 -0.05 -0.02 0.02 -0.03 -0.29 -0.34 0.31 5 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.06 0.03 -0.01 6 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 -0.01 0.00 7 1 -0.03 0.01 0.03 -0.05 0.04 0.09 -0.01 0.02 0.05 8 1 0.00 -0.03 0.02 -0.04 -0.08 0.05 0.05 -0.03 0.05 9 6 0.00 0.00 0.00 -0.03 0.01 -0.03 0.01 0.01 -0.01 10 1 0.00 0.03 -0.01 0.11 -0.08 0.06 -0.02 -0.04 0.00 11 6 0.00 0.00 0.01 -0.03 0.02 -0.03 0.00 0.00 0.00 12 1 -0.01 -0.01 -0.08 -0.11 0.05 0.55 -0.02 0.00 0.05 13 1 -0.02 -0.04 0.02 0.25 0.12 -0.30 0.03 0.00 -0.03 14 1 -0.02 0.06 -0.03 0.31 -0.50 0.30 0.04 -0.04 0.03 15 6 0.00 -0.01 -0.04 0.00 0.00 0.00 0.02 -0.01 0.01 16 1 0.12 0.19 0.49 -0.01 0.06 0.02 0.04 -0.26 -0.02 17 1 0.23 0.15 -0.11 0.07 0.01 0.02 -0.36 -0.01 -0.20 18 1 -0.34 -0.14 0.22 0.01 -0.06 0.00 -0.12 0.32 0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -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 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.00 -0.02 0.01 -0.01 0.06 -0.03 0.00 0.02 -0.01 46 47 48 A A A Frequencies -- 1504.0057 1518.2982 3035.0210 Red. masses -- 1.0469 1.0573 1.0419 Frc consts -- 1.3953 1.4361 5.6546 IR Inten -- 11.2929 8.2590 15.2077 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.02 -0.02 -0.09 0.47 -0.14 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 3 1 -0.03 0.02 0.02 -0.45 0.08 0.11 0.00 0.00 0.00 4 1 0.00 -0.02 0.02 0.23 -0.05 0.11 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.01 -0.03 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 7 1 -0.05 -0.01 -0.02 0.07 0.03 0.06 0.00 0.08 -0.03 8 1 0.04 0.01 0.01 -0.04 -0.05 0.03 0.03 -0.06 -0.07 9 6 0.00 -0.03 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.06 0.02 -0.02 0.00 -0.02 0.01 0.02 -0.02 -0.05 11 6 0.02 -0.03 -0.03 0.00 0.00 0.00 0.04 0.01 -0.04 12 1 0.36 0.12 0.36 -0.04 -0.01 -0.01 0.12 -0.41 0.04 13 1 -0.24 0.57 0.30 0.03 -0.04 -0.04 -0.28 0.02 -0.28 14 1 -0.42 -0.16 -0.14 0.05 -0.01 0.03 -0.27 0.26 0.70 15 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 16 1 0.02 0.02 0.06 0.13 0.04 0.43 0.00 0.00 0.00 17 1 0.03 0.02 -0.02 0.06 0.13 -0.16 0.00 0.00 0.00 18 1 -0.04 -0.02 0.03 -0.36 -0.05 0.24 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.06 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3045.6635 3058.4559 3072.1855 Red. masses -- 1.0614 1.0360 1.0361 Frc consts -- 5.8006 5.7097 5.7619 IR Inten -- 14.3871 17.3536 9.2511 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.01 0.03 -0.45 -0.06 0.17 0.06 0.01 -0.02 2 6 0.00 0.00 0.01 0.02 0.00 0.04 0.00 0.00 -0.01 3 1 0.01 0.08 -0.05 0.04 0.54 -0.31 0.00 -0.07 0.05 4 1 0.02 -0.07 -0.06 0.13 -0.44 -0.35 -0.01 0.05 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.03 -0.52 0.22 0.00 0.07 -0.03 0.00 -0.02 0.01 8 1 -0.20 0.51 0.57 0.03 -0.08 -0.09 -0.01 0.03 0.03 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 -0.05 -0.11 -0.01 0.01 0.02 0.01 -0.01 -0.03 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 0.03 0.10 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.02 16 1 -0.02 0.00 0.01 0.07 0.01 -0.02 0.55 0.08 -0.16 17 1 0.01 -0.02 -0.02 -0.03 0.07 0.05 -0.20 0.49 0.36 18 1 0.01 0.00 0.01 -0.03 -0.01 -0.05 -0.28 -0.03 -0.39 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 -- 3084.6217 3095.2734 3116.4089 Red. masses -- 1.0869 1.0990 1.0957 Frc consts -- 6.0931 6.2038 6.2697 IR Inten -- 8.3151 7.8987 35.4321 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.02 0.01 4 1 -0.01 0.02 0.02 0.01 -0.03 -0.03 0.01 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.04 0.00 0.01 -0.08 -0.01 0.00 -0.02 0.00 7 1 0.02 -0.42 0.19 -0.03 0.60 -0.27 -0.01 0.12 -0.06 8 1 0.05 -0.11 -0.14 -0.13 0.34 0.40 -0.03 0.08 0.10 9 6 0.02 -0.02 -0.06 0.01 -0.01 -0.03 0.01 -0.01 -0.03 10 1 -0.29 0.30 0.71 -0.13 0.14 0.33 -0.14 0.14 0.33 11 6 0.00 0.02 0.01 0.00 0.02 0.02 0.00 -0.06 -0.05 12 1 0.05 -0.17 0.02 0.07 -0.25 0.03 -0.16 0.57 -0.08 13 1 -0.13 0.01 -0.12 -0.10 0.02 -0.09 0.30 -0.03 0.26 14 1 0.03 -0.03 -0.08 0.06 -0.06 -0.16 -0.19 0.17 0.47 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 17 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 18 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 55 56 57 A A A Frequencies -- 3135.4965 3141.1549 3147.1228 Red. masses -- 1.1025 1.1029 1.1024 Frc consts -- 6.3865 6.4113 6.4328 IR Inten -- 17.5393 19.8698 4.4311 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.02 -0.01 0.01 0.00 0.00 0.46 0.05 -0.17 2 6 0.01 -0.09 -0.01 0.00 0.00 0.00 -0.04 -0.01 0.03 3 1 0.05 0.57 -0.36 0.00 -0.02 0.01 0.01 0.22 -0.12 4 1 -0.15 0.54 0.45 0.01 -0.02 -0.02 0.02 -0.10 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 0.01 -0.01 8 1 -0.01 0.03 0.03 0.01 -0.01 -0.02 0.00 0.01 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 0.01 -0.01 0.01 0.02 0.00 0.00 0.01 11 6 0.00 0.00 0.00 -0.06 0.05 -0.05 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.16 -0.57 0.05 0.00 0.02 0.00 13 1 0.03 0.00 0.02 0.58 -0.04 0.54 -0.01 0.00 -0.01 14 1 0.00 0.00 0.01 -0.04 0.03 0.06 0.00 0.00 0.00 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.05 -0.03 -0.05 16 1 0.07 0.01 -0.02 -0.01 0.00 0.00 -0.50 -0.09 0.14 17 1 0.02 -0.06 -0.04 0.00 0.01 0.01 -0.18 0.47 0.34 18 1 -0.03 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.13 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3151.3735 3166.0601 3876.9330 Red. masses -- 1.1019 1.1030 1.0661 Frc consts -- 6.4474 6.5145 9.4415 IR Inten -- 18.6502 9.9713 21.1448 Atom AN X Y Z X Y Z X Y Z 1 1 0.67 0.08 -0.24 0.04 0.00 -0.01 0.00 0.00 0.00 2 6 -0.06 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.22 -0.12 0.00 0.02 -0.01 0.00 0.00 0.00 4 1 0.06 -0.26 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 -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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.02 0.04 -0.07 -0.02 -0.05 0.00 0.00 0.00 16 1 0.31 0.06 -0.09 0.48 0.07 -0.15 0.00 0.00 0.00 17 1 0.13 -0.32 -0.23 -0.06 0.12 0.08 0.00 0.00 0.00 18 1 -0.10 0.00 -0.13 0.49 0.04 0.68 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.05 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.50 0.39 0.77 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 704.255051867.595411941.82465 X 0.99897 0.04430 0.00950 Y -0.04301 0.99311 -0.10901 Z -0.01426 0.10849 0.99400 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12299 0.04638 0.04460 Rotational constants (GHZ): 2.56262 0.96634 0.92940 Zero-point vibrational energy 498788.0 (Joules/Mol) 119.21320 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.45 128.93 156.28 262.70 316.40 (Kelvin) 346.32 365.75 380.33 403.39 439.29 468.22 554.11 605.25 608.54 678.80 742.28 879.50 1082.32 1190.47 1264.73 1298.34 1375.72 1384.14 1441.16 1470.28 1535.63 1578.70 1654.85 1684.62 1760.90 1792.04 1846.67 1880.02 1934.01 1948.76 2027.63 2033.49 2036.57 2053.70 2062.54 2109.40 2129.43 2149.83 2156.37 2161.63 2163.93 2184.49 4366.71 4382.02 4400.43 4420.18 4438.08 4453.40 4483.81 4511.27 4519.42 4528.00 4534.12 4555.25 5578.03 Zero-point correction= 0.189978 (Hartree/Particle) Thermal correction to Energy= 0.201098 Thermal correction to Enthalpy= 0.202042 Thermal correction to Gibbs Free Energy= 0.153260 Sum of electronic and zero-point Energies= -461.859418 Sum of electronic and thermal Energies= -461.848298 Sum of electronic and thermal Enthalpies= -461.847354 Sum of electronic and thermal Free Energies= -461.896137 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.191 40.612 102.671 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.325 Vibrational 124.414 34.650 31.398 Vibration 1 0.596 1.975 4.572 Vibration 2 0.602 1.957 3.669 Vibration 3 0.606 1.942 3.293 Vibration 4 0.630 1.863 2.302 Vibration 5 0.647 1.811 1.960 Vibration 6 0.658 1.778 1.798 Vibration 7 0.665 1.756 1.701 Vibration 8 0.671 1.738 1.633 Vibration 9 0.680 1.710 1.531 Vibration 10 0.696 1.664 1.388 Vibration 11 0.710 1.625 1.283 Vibration 12 0.754 1.502 1.019 Vibration 13 0.783 1.425 0.890 Vibration 14 0.785 1.420 0.882 Vibration 15 0.829 1.313 0.733 Vibration 16 0.871 1.215 0.620 Vibration 17 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.320255D-70 -70.494504 -162.319594 Total V=0 0.774946D+17 16.889272 38.888985 Vib (Bot) 0.463823D-84 -84.333648 -194.185400 Vib (Bot) 1 0.364936D+01 0.562216 1.294551 Vib (Bot) 2 0.229461D+01 0.360709 0.830563 Vib (Bot) 3 0.188608D+01 0.275560 0.634501 Vib (Bot) 4 0.109903D+01 0.041009 0.094427 Vib (Bot) 5 0.899501D+00 -0.045999 -0.105916 Vib (Bot) 6 0.814359D+00 -0.089184 -0.205355 Vib (Bot) 7 0.766216D+00 -0.115649 -0.266291 Vib (Bot) 8 0.733197D+00 -0.134779 -0.310341 Vib (Bot) 9 0.685599D+00 -0.163930 -0.377462 Vib (Bot) 10 0.620988D+00 -0.206917 -0.476444 Vib (Bot) 11 0.575759D+00 -0.239759 -0.552065 Vib (Bot) 12 0.467781D+00 -0.329957 -0.759754 Vib (Bot) 13 0.417189D+00 -0.379667 -0.874216 Vib (Bot) 14 0.414210D+00 -0.382779 -0.881381 Vib (Bot) 15 0.356981D+00 -0.447355 -1.030072 Vib (Bot) 16 0.314041D+00 -0.503014 -1.158233 Vib (Bot) 17 0.241432D+00 -0.617205 -1.421168 Vib (V=0) 0.112235D+04 3.050128 7.023179 Vib (V=0) 1 0.418345D+01 0.621534 1.431136 Vib (V=0) 2 0.284845D+01 0.454609 1.046777 Vib (V=0) 3 0.245123D+01 0.389384 0.896590 Vib (V=0) 4 0.170742D+01 0.232341 0.534984 Vib (V=0) 5 0.152913D+01 0.184443 0.424697 Vib (V=0) 6 0.145560D+01 0.163043 0.375421 Vib (V=0) 7 0.141492D+01 0.150733 0.347076 Vib (V=0) 8 0.138746D+01 0.142219 0.327472 Vib (V=0) 9 0.134856D+01 0.129869 0.299034 Vib (V=0) 10 0.129726D+01 0.113028 0.260256 Vib (V=0) 11 0.126256D+01 0.101252 0.233142 Vib (V=0) 12 0.118470D+01 0.073610 0.169493 Vib (V=0) 13 0.115119D+01 0.061147 0.140795 Vib (V=0) 14 0.114928D+01 0.060428 0.139140 Vib (V=0) 15 0.111436D+01 0.047025 0.108278 Vib (V=0) 16 0.109044D+01 0.037602 0.086583 Vib (V=0) 17 0.105524D+01 0.023350 0.053766 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.572081D+06 5.757458 13.257037 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007909 -0.000001635 -0.000001588 2 6 -0.000004558 0.000008013 -0.000006686 3 1 -0.000000940 -0.000011300 0.000004631 4 1 -0.000002018 0.000004341 0.000007384 5 6 -0.000019836 0.000014519 0.000002222 6 6 0.000002770 -0.000002239 0.000003535 7 1 -0.000000666 -0.000008262 0.000003930 8 1 -0.000001765 0.000005374 0.000005571 9 6 -0.000003041 0.000026908 -0.000021923 10 1 0.000005399 -0.000006941 -0.000004935 11 6 0.000006659 0.000000325 0.000006052 12 1 0.000003731 -0.000006300 -0.000000096 13 1 -0.000005305 0.000004133 -0.000008243 14 1 -0.000006318 0.000002153 0.000006967 15 6 -0.000002817 -0.000005890 0.000005543 16 1 0.000009490 -0.000002292 -0.000002206 17 1 0.000000917 0.000009257 0.000005821 18 1 -0.000002082 -0.000000705 -0.000006162 19 8 0.000010365 -0.000014455 -0.000013615 20 8 -0.000002517 -0.000002572 0.000006295 21 8 0.000015843 -0.000024738 -0.000014014 22 1 -0.000011221 0.000012306 0.000021517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026908 RMS 0.000009173 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027845 RMS 0.000005174 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00187 0.00223 0.00282 0.00310 0.00323 Eigenvalues --- 0.00387 0.00647 0.03379 0.03656 0.03757 Eigenvalues --- 0.04159 0.04346 0.04458 0.04493 0.04515 Eigenvalues --- 0.04585 0.04639 0.05658 0.06585 0.07174 Eigenvalues --- 0.07429 0.07792 0.10847 0.12277 0.12335 Eigenvalues --- 0.12659 0.13132 0.13243 0.13958 0.14173 Eigenvalues --- 0.14705 0.14873 0.16224 0.17842 0.18035 Eigenvalues --- 0.19366 0.20492 0.21715 0.23889 0.27163 Eigenvalues --- 0.28853 0.29677 0.31469 0.32959 0.33247 Eigenvalues --- 0.33457 0.33718 0.33774 0.34148 0.34322 Eigenvalues --- 0.34380 0.34471 0.34717 0.34874 0.35024 Eigenvalues --- 0.35700 0.36331 0.37700 0.53419 0.54109 Angle between quadratic step and forces= 78.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024805 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 2.05649 0.00001 0.00000 0.00002 0.00002 2.05651 R2 2.05958 0.00001 0.00000 0.00003 0.00003 2.05961 R3 2.05927 0.00001 0.00000 0.00002 0.00002 2.05929 R4 2.87176 0.00000 0.00000 0.00001 0.00001 2.87177 R5 2.88564 0.00000 0.00000 -0.00003 -0.00003 2.88561 R6 2.86746 0.00000 0.00000 -0.00001 -0.00001 2.86745 R7 2.80308 0.00002 0.00000 0.00012 0.00012 2.80320 R8 2.06416 0.00001 0.00000 0.00002 0.00002 2.06418 R9 2.06685 0.00001 0.00000 0.00003 0.00003 2.06687 R10 2.89266 0.00000 0.00000 0.00003 0.00003 2.89269 R11 2.06098 0.00001 0.00000 0.00002 0.00002 2.06100 R12 2.87354 0.00000 0.00000 0.00003 0.00003 2.87357 R13 2.68693 -0.00002 0.00000 -0.00007 -0.00007 2.68686 R14 2.05951 0.00001 0.00000 0.00002 0.00002 2.05953 R15 2.05751 0.00001 0.00000 0.00003 0.00003 2.05753 R16 2.06698 0.00001 0.00000 0.00002 0.00002 2.06701 R17 2.05626 0.00001 0.00000 0.00003 0.00003 2.05629 R18 2.05832 0.00001 0.00000 0.00003 0.00003 2.05835 R19 2.05387 0.00001 0.00000 0.00002 0.00002 2.05389 R20 2.45088 0.00000 0.00000 -0.00002 -0.00002 2.45086 R21 1.81145 0.00003 0.00000 0.00005 0.00005 1.81151 A1 1.90062 0.00000 0.00000 -0.00003 -0.00003 1.90059 A2 1.89469 0.00000 0.00000 0.00002 0.00002 1.89472 A3 1.92305 0.00000 0.00000 0.00002 0.00002 1.92308 A4 1.89571 0.00000 0.00000 -0.00001 -0.00001 1.89570 A5 1.93749 0.00000 0.00000 -0.00003 -0.00003 1.93746 A6 1.91154 0.00000 0.00000 0.00002 0.00002 1.91157 A7 1.93395 0.00000 0.00000 0.00000 0.00000 1.93396 A8 1.95028 0.00000 0.00000 -0.00001 -0.00001 1.95027 A9 1.88045 0.00000 0.00000 -0.00003 -0.00003 1.88042 A10 2.00513 0.00000 0.00000 0.00008 0.00008 2.00521 A11 1.78731 0.00000 0.00000 -0.00001 -0.00001 1.78730 A12 1.89539 0.00000 0.00000 -0.00005 -0.00005 1.89533 A13 1.87084 0.00000 0.00000 0.00001 0.00001 1.87085 A14 1.88745 0.00000 0.00000 0.00000 0.00000 1.88746 A15 2.04098 -0.00001 0.00000 -0.00004 -0.00004 2.04094 A16 1.85787 0.00000 0.00000 0.00000 0.00000 1.85787 A17 1.90250 0.00000 0.00000 0.00002 0.00002 1.90253 A18 1.89598 0.00000 0.00000 0.00000 0.00000 1.89598 A19 1.90498 0.00000 0.00000 -0.00001 -0.00001 1.90497 A20 1.94153 -0.00001 0.00000 -0.00006 -0.00006 1.94147 A21 1.95275 0.00000 0.00000 0.00000 0.00000 1.95275 A22 1.90129 0.00000 0.00000 -0.00001 -0.00001 1.90128 A23 1.82461 0.00000 0.00000 0.00006 0.00006 1.82467 A24 1.93432 0.00000 0.00000 0.00003 0.00003 1.93435 A25 1.93763 0.00000 0.00000 -0.00003 -0.00003 1.93760 A26 1.92244 0.00000 0.00000 -0.00003 -0.00003 1.92241 A27 1.93064 0.00001 0.00000 0.00003 0.00003 1.93067 A28 1.89644 0.00000 0.00000 0.00002 0.00002 1.89646 A29 1.88263 0.00000 0.00000 0.00001 0.00001 1.88265 A30 1.89283 0.00000 0.00000 -0.00001 -0.00001 1.89282 A31 1.91609 0.00000 0.00000 -0.00008 -0.00008 1.91601 A32 1.90893 0.00000 0.00000 0.00004 0.00004 1.90897 A33 1.94685 0.00000 0.00000 0.00003 0.00003 1.94688 A34 1.90169 0.00000 0.00000 -0.00003 -0.00003 1.90166 A35 1.90844 0.00000 0.00000 0.00000 0.00000 1.90844 A36 1.88105 0.00000 0.00000 0.00004 0.00004 1.88109 A37 1.98119 0.00000 0.00000 0.00000 0.00000 1.98118 A38 1.89357 0.00000 0.00000 0.00002 0.00002 1.89359 D1 3.00664 0.00000 0.00000 0.00019 0.00019 3.00683 D2 -1.01620 0.00000 0.00000 0.00029 0.00029 -1.01590 D3 1.06450 0.00000 0.00000 0.00021 0.00021 1.06470 D4 0.89970 0.00000 0.00000 0.00023 0.00023 0.89994 D5 -3.12313 0.00000 0.00000 0.00034 0.00034 -3.12279 D6 -1.04244 0.00000 0.00000 0.00025 0.00025 -1.04218 D7 -1.19354 0.00000 0.00000 0.00025 0.00025 -1.19329 D8 1.06681 0.00000 0.00000 0.00035 0.00035 1.06716 D9 -3.13568 0.00000 0.00000 0.00027 0.00027 -3.13541 D10 -1.03824 0.00000 0.00000 0.00008 0.00008 -1.03816 D11 0.95861 0.00000 0.00000 0.00009 0.00009 0.95869 D12 3.10418 0.00000 0.00000 0.00007 0.00007 3.10424 D13 3.01415 0.00000 0.00000 0.00002 0.00002 3.01417 D14 -1.27220 0.00000 0.00000 0.00003 0.00003 -1.27217 D15 0.87337 0.00000 0.00000 0.00001 0.00001 0.87338 D16 0.96310 0.00000 0.00000 0.00005 0.00005 0.96315 D17 2.95995 0.00000 0.00000 0.00005 0.00005 2.96000 D18 -1.17767 0.00000 0.00000 0.00003 0.00003 -1.17763 D19 0.92688 0.00000 0.00000 0.00045 0.00045 0.92733 D20 -1.15885 0.00000 0.00000 0.00051 0.00051 -1.15834 D21 3.04514 0.00000 0.00000 0.00042 0.00042 3.04556 D22 -3.13376 0.00000 0.00000 0.00052 0.00052 -3.13324 D23 1.06369 0.00000 0.00000 0.00058 0.00058 1.06427 D24 -1.01551 0.00000 0.00000 0.00048 0.00048 -1.01502 D25 -1.14496 0.00000 0.00000 0.00053 0.00053 -1.14443 D26 3.05250 0.00000 0.00000 0.00058 0.00058 3.05308 D27 0.97330 0.00000 0.00000 0.00049 0.00049 0.97379 D28 -1.10354 0.00000 0.00000 0.00048 0.00048 -1.10306 D29 3.13956 0.00001 0.00000 0.00048 0.00048 3.14005 D30 1.01180 0.00000 0.00000 0.00042 0.00042 1.01222 D31 0.66916 0.00000 0.00000 -0.00008 -0.00008 0.66909 D32 2.76762 0.00000 0.00000 -0.00013 -0.00013 2.76749 D33 -1.34160 0.00000 0.00000 -0.00014 -0.00014 -1.34175 D34 -1.45517 0.00000 0.00000 -0.00008 -0.00008 -1.45525 D35 0.64329 0.00000 0.00000 -0.00014 -0.00014 0.64315 D36 2.81725 0.00000 0.00000 -0.00015 -0.00015 2.81710 D37 2.81034 0.00000 0.00000 -0.00010 -0.00010 2.81024 D38 -1.37439 0.00000 0.00000 -0.00016 -0.00016 -1.37454 D39 0.79957 0.00000 0.00000 -0.00016 -0.00016 0.79941 D40 -1.08887 0.00000 0.00000 -0.00003 -0.00003 -1.08890 D41 3.09294 0.00000 0.00000 -0.00002 -0.00002 3.09292 D42 1.00059 0.00000 0.00000 -0.00001 -0.00001 1.00058 D43 1.01177 0.00000 0.00000 -0.00009 -0.00009 1.01168 D44 -1.08960 0.00000 0.00000 -0.00008 -0.00008 -1.08968 D45 3.10123 0.00000 0.00000 -0.00007 -0.00007 3.10116 D46 3.01001 0.00000 0.00000 -0.00001 -0.00001 3.01000 D47 0.90864 0.00000 0.00000 0.00000 0.00000 0.90864 D48 -1.18371 0.00000 0.00000 0.00001 0.00001 -1.18370 D49 -1.23063 0.00000 0.00000 0.00071 0.00071 -1.22992 D50 2.99318 0.00000 0.00000 0.00068 0.00068 2.99386 D51 0.94734 0.00000 0.00000 0.00065 0.00065 0.94799 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001125 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-1.269023D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5197 -DE/DX = 0.0 ! ! R5 R(5,6) 1.527 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5174 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4833 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0923 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0937 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5307 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0906 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5206 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4219 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0888 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0938 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0881 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0892 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0869 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2969 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9586 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8976 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5579 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1828 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6161 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0102 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5233 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.8073 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.7428 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.7416 -DE/DX = 0.0 ! ! A10 A(6,5,15) 114.8852 -DE/DX = 0.0 ! ! A11 A(6,5,19) 102.4051 -DE/DX = 0.0 ! ! A12 A(15,5,19) 108.5976 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.1913 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.143 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.9397 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.448 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0055 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.6314 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.1475 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.2414 -DE/DX = 0.0 ! ! A21 A(6,9,21) 111.8844 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.9358 -DE/DX = 0.0 ! ! A23 A(10,9,21) 104.5426 -DE/DX = 0.0 ! ! A24 A(11,9,21) 110.8285 -DE/DX = 0.0 ! ! A25 A(9,11,12) 111.018 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.1476 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.6173 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6581 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.867 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.4514 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.7839 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.3735 -DE/DX = 0.0 ! ! A33 A(5,15,18) 111.5463 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.9589 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.3457 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.7762 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.5137 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.4935 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 172.2676 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -58.2238 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 60.9912 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 51.5492 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -178.9421 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -59.7271 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -68.3848 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 61.1238 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) -179.6612 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -59.4865 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 54.9241 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 177.8562 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 172.6978 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -72.8916 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 50.0405 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 55.1818 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 169.5924 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -67.4755 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 53.1063 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -66.3974 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 174.4735 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -179.5514 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 60.9449 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -58.1842 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -65.6011 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 174.8952 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 55.7662 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -63.2279 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 179.8837 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 57.9719 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 38.3403 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 158.573 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -76.8683 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -83.3749 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 36.8578 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 161.4165 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 161.0206 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -78.7467 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 45.812 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -62.3876 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) 177.2127 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 57.3297 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 57.9702 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -62.4296 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 177.6875 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 172.4608 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 52.0611 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -67.8219 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -70.51 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 171.4964 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 12:01:14 2018.