Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9118660/Gau-36493.inp" -scrdir="/scratch/9118660/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 36498. 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 10-Mar-2018 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=c5t-oh-avtz-15-b06.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 6 -2.17155 -0.11261 1.13296 1 -2.21741 -0.96064 1.82663 1 -1.99293 0.79914 1.70949 1 -3.1398 -0.02275 0.62878 6 -1.05415 -0.33126 0.11228 6 0.31903 -0.55297 0.81001 1 0.43653 -1.64184 0.97268 1 0.29928 -0.1085 1.81271 6 1.53869 -0.01059 0.09447 1 0.32656 1.93181 0.02113 6 2.87879 -0.17788 0.73406 1 3.22761 -1.22548 0.67564 1 3.62962 0.44216 0.23214 1 2.84634 0.0983 1.79385 6 -1.40631 -1.48037 -0.84437 1 -0.59135 -1.70382 -1.54053 1 -1.60803 -2.38612 -0.26241 1 -2.30464 -1.23389 -1.4198 8 -0.97758 0.80973 -0.796 8 -0.65189 2.01545 -0.0548 8 1.59702 -0.09418 -1.28093 1 0.7209 0.15765 -1.63287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0966 estimate D2E/DX2 ! ! R2 R(1,3) 1.0934 estimate D2E/DX2 ! ! R3 R(1,4) 1.0953 estimate D2E/DX2 ! ! R4 R(1,5) 1.5291 estimate D2E/DX2 ! ! R5 R(5,6) 1.5561 estimate D2E/DX2 ! ! R6 R(5,15) 1.5361 estimate D2E/DX2 ! ! R7 R(5,19) 1.4604 estimate D2E/DX2 ! ! R8 R(6,7) 1.1072 estimate D2E/DX2 ! ! R9 R(6,8) 1.097 estimate D2E/DX2 ! ! R10 R(6,9) 1.5145 estimate D2E/DX2 ! ! R11 R(9,11) 1.4943 estimate D2E/DX2 ! ! R12 R(9,21) 1.3792 estimate D2E/DX2 ! ! R13 R(10,20) 0.9849 estimate D2E/DX2 ! ! R14 R(11,12) 1.1057 estimate D2E/DX2 ! ! R15 R(11,13) 1.0955 estimate D2E/DX2 ! ! R16 R(11,14) 1.0957 estimate D2E/DX2 ! ! R17 R(15,16) 1.0949 estimate D2E/DX2 ! ! R18 R(15,17) 1.0953 estimate D2E/DX2 ! ! R19 R(15,18) 1.0949 estimate D2E/DX2 ! ! R20 R(19,20) 1.4523 estimate D2E/DX2 ! ! R21 R(21,22) 0.9772 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.5509 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.5207 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.0131 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.5838 estimate D2E/DX2 ! ! A5 A(3,1,5) 110.5985 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.5147 estimate D2E/DX2 ! ! A7 A(1,5,6) 111.464 estimate D2E/DX2 ! ! A8 A(1,5,15) 110.8025 estimate D2E/DX2 ! ! A9 A(1,5,19) 109.9833 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.0214 estimate D2E/DX2 ! ! A11 A(6,5,19) 110.1148 estimate D2E/DX2 ! ! A12 A(15,5,19) 102.0723 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.4356 estimate D2E/DX2 ! ! A14 A(5,6,8) 109.6473 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.6011 estimate D2E/DX2 ! ! A16 A(7,6,8) 105.4306 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.642 estimate D2E/DX2 ! ! A18 A(8,6,9) 107.5326 estimate D2E/DX2 ! ! A19 A(6,9,11) 118.6787 estimate D2E/DX2 ! ! A20 A(6,9,21) 118.9155 estimate D2E/DX2 ! ! A21 A(11,9,21) 112.4662 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.4924 estimate D2E/DX2 ! ! A23 A(9,11,13) 110.8046 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.053 estimate D2E/DX2 ! ! A25 A(12,11,13) 107.2065 estimate D2E/DX2 ! ! A26 A(12,11,14) 107.4139 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.7112 estimate D2E/DX2 ! ! A28 A(5,15,16) 112.2107 estimate D2E/DX2 ! ! A29 A(5,15,17) 109.2642 estimate D2E/DX2 ! ! A30 A(5,15,18) 110.3031 estimate D2E/DX2 ! ! A31 A(16,15,17) 107.8267 estimate D2E/DX2 ! ! A32 A(16,15,18) 108.813 estimate D2E/DX2 ! ! A33 A(17,15,18) 108.3171 estimate D2E/DX2 ! ! A34 A(5,19,20) 110.0589 estimate D2E/DX2 ! ! A35 A(10,20,19) 101.0473 estimate D2E/DX2 ! ! A36 A(9,21,22) 107.7962 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -56.54 estimate D2E/DX2 ! ! D2 D(2,1,5,15) 68.9364 estimate D2E/DX2 ! ! D3 D(2,1,5,19) -178.9641 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 63.3682 estimate D2E/DX2 ! ! D5 D(3,1,5,15) -171.1555 estimate D2E/DX2 ! ! D6 D(3,1,5,19) -59.0559 estimate D2E/DX2 ! ! D7 D(4,1,5,6) -176.3574 estimate D2E/DX2 ! ! D8 D(4,1,5,15) -50.881 estimate D2E/DX2 ! ! D9 D(4,1,5,19) 61.2185 estimate D2E/DX2 ! ! D10 D(1,5,6,7) 90.6752 estimate D2E/DX2 ! ! D11 D(1,5,6,8) -23.4197 estimate D2E/DX2 ! ! D12 D(1,5,6,9) -145.8672 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -34.1219 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -148.2169 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 89.3357 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -146.9763 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 98.9288 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -23.5187 estimate D2E/DX2 ! ! D19 D(1,5,15,16) -175.953 estimate D2E/DX2 ! ! D20 D(1,5,15,17) -56.4157 estimate D2E/DX2 ! ! D21 D(1,5,15,18) 62.5493 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -50.7904 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 68.747 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -172.2881 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 66.9755 estimate D2E/DX2 ! ! D26 D(19,5,15,17) -173.4871 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -54.5222 estimate D2E/DX2 ! ! D28 D(1,5,19,20) 62.1267 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -61.0916 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 179.7865 estimate D2E/DX2 ! ! D31 D(5,6,9,11) 179.0039 estimate D2E/DX2 ! ! D32 D(5,6,9,21) -37.8888 estimate D2E/DX2 ! ! D33 D(7,6,9,11) -58.683 estimate D2E/DX2 ! ! D34 D(7,6,9,21) 84.4243 estimate D2E/DX2 ! ! D35 D(8,6,9,11) 55.4609 estimate D2E/DX2 ! ! D36 D(8,6,9,21) -161.4318 estimate D2E/DX2 ! ! D37 D(6,9,11,12) 73.188 estimate D2E/DX2 ! ! D38 D(6,9,11,13) -167.4905 estimate D2E/DX2 ! ! D39 D(6,9,11,14) -46.5615 estimate D2E/DX2 ! ! D40 D(21,9,11,12) -72.1569 estimate D2E/DX2 ! ! D41 D(21,9,11,13) 47.1646 estimate D2E/DX2 ! ! D42 D(21,9,11,14) 168.0936 estimate D2E/DX2 ! ! D43 D(6,9,21,22) 43.2189 estimate D2E/DX2 ! ! D44 D(11,9,21,22) -171.5264 estimate D2E/DX2 ! ! D45 D(5,19,20,10) 82.0237 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 112 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.171545 -0.112610 1.132959 2 1 0 -2.217410 -0.960637 1.826630 3 1 0 -1.992927 0.799141 1.709490 4 1 0 -3.139796 -0.022749 0.628783 5 6 0 -1.054155 -0.331264 0.112281 6 6 0 0.319025 -0.552967 0.810005 7 1 0 0.436529 -1.641840 0.972683 8 1 0 0.299281 -0.108503 1.812712 9 6 0 1.538687 -0.010587 0.094466 10 1 0 0.326557 1.931808 0.021129 11 6 0 2.878786 -0.177879 0.734064 12 1 0 3.227607 -1.225476 0.675641 13 1 0 3.629618 0.442156 0.232144 14 1 0 2.846337 0.098297 1.793849 15 6 0 -1.406310 -1.480366 -0.844369 16 1 0 -0.591350 -1.703816 -1.540526 17 1 0 -1.608031 -2.386124 -0.262413 18 1 0 -2.304640 -1.233885 -1.419801 19 8 0 -0.977580 0.809728 -0.795999 20 8 0 -0.651889 2.015451 -0.054804 21 8 0 1.597019 -0.094176 -1.280934 22 1 0 0.720899 0.157645 -1.632869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096555 0.000000 3 H 1.093427 1.777901 0.000000 4 H 1.095344 1.779120 1.777284 0.000000 5 C 1.529102 2.165240 2.170296 2.170681 0.000000 6 C 2.549736 2.762829 2.825313 3.503914 1.556147 7 H 3.027587 2.869957 3.521864 3.940790 2.163340 8 H 2.562628 2.657077 2.467527 3.638172 2.184692 9 C 3.854179 4.243967 3.966895 4.708911 2.612658 10 H 3.414136 4.254156 3.084397 4.025561 2.652578 11 C 5.066480 5.270448 5.063557 6.021501 3.984742 12 H 5.531587 5.571636 5.694023 6.480167 4.410269 13 H 5.896840 6.220768 5.824346 6.796942 4.748713 14 H 5.065609 5.173389 4.890478 6.099657 4.269196 15 C 2.523126 2.839408 3.473106 2.701814 1.536108 16 H 3.489481 3.812365 4.334953 3.745192 2.197694 17 H 2.726440 2.601434 3.765961 2.953993 2.160931 18 H 2.791336 3.259078 3.744706 2.522109 2.173870 19 O 2.448906 3.398463 2.703427 2.719963 1.460376 20 O 2.872069 3.853278 2.527949 3.288044 2.386798 21 O 4.475410 4.995756 4.756928 5.107792 3.004327 22 H 4.011119 4.674649 4.352899 4.478010 2.536808 6 7 8 9 10 6 C 0.000000 7 H 1.107211 0.000000 8 H 1.096977 1.753741 0.000000 9 C 1.514512 2.155691 2.120869 0.000000 10 H 2.607008 3.699798 2.715397 2.290750 0.000000 11 C 2.588211 2.857401 2.796809 1.494302 3.387171 12 H 2.988339 2.837553 3.334014 2.160132 4.337386 13 H 3.504885 3.884232 3.727273 2.143811 3.629573 14 H 2.789158 3.083758 2.555507 2.147023 3.585190 15 C 2.563943 2.593031 3.442547 3.422670 3.923627 16 H 2.770962 2.715989 3.818698 3.174473 4.061906 17 H 2.867767 2.501929 3.623747 3.958835 4.739996 18 H 3.509886 3.661204 4.300701 4.308204 4.361317 19 O 2.473332 3.337383 3.046128 2.792390 1.904609 20 O 2.878774 3.951729 2.983877 2.987597 0.984946 21 O 2.493147 2.969982 3.354843 1.379172 2.722876 22 H 2.575676 3.179295 3.481469 1.918532 2.457411 11 12 13 14 15 11 C 0.000000 12 H 1.105689 0.000000 13 H 1.095498 1.771807 0.000000 14 H 1.095660 1.774297 1.780643 0.000000 15 C 4.748681 4.883501 5.496867 5.247607 0.000000 16 H 4.420870 4.441243 5.056098 5.116968 1.094863 17 H 5.099102 5.060676 5.972999 5.499269 1.095336 18 H 5.711584 5.915801 6.383843 6.215691 1.094930 19 O 4.264741 4.898099 4.734814 4.672878 2.330382 20 O 4.230683 5.107607 4.570437 4.396656 3.662417 21 O 2.389592 2.786906 2.590080 3.324475 3.336480 22 H 3.220470 3.677748 3.466968 4.032791 2.798183 16 17 18 19 20 16 H 0.000000 17 H 1.769960 0.000000 18 H 1.780666 1.775518 0.000000 19 O 2.649792 3.300856 2.515268 0.000000 20 O 4.005494 4.509010 3.892684 1.452313 0.000000 21 O 2.728972 4.069737 4.067083 2.771419 3.318359 22 H 2.279377 3.711176 3.337011 2.002597 2.797549 21 22 21 O 0.000000 22 H 0.977169 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 6 0 -2.171545 -0.112610 1.132959 2 1 0 -2.217410 -0.960637 1.826630 3 1 0 -1.992927 0.799141 1.709490 4 1 0 -3.139796 -0.022749 0.628783 5 6 0 -1.054155 -0.331264 0.112281 6 6 0 0.319025 -0.552967 0.810005 7 1 0 0.436529 -1.641840 0.972683 8 1 0 0.299281 -0.108503 1.812712 9 6 0 1.538687 -0.010587 0.094466 10 1 0 0.326557 1.931808 0.021129 11 6 0 2.878786 -0.177879 0.734064 12 1 0 3.227607 -1.225476 0.675641 13 1 0 3.629618 0.442156 0.232144 14 1 0 2.846337 0.098297 1.793849 15 6 0 -1.406310 -1.480366 -0.844369 16 1 0 -0.591350 -1.703816 -1.540526 17 1 0 -1.608031 -2.386124 -0.262413 18 1 0 -2.304640 -1.233885 -1.419801 19 8 0 -0.977580 0.809728 -0.795999 20 8 0 -0.651889 2.015451 -0.054804 21 8 0 1.597019 -0.094176 -1.280934 22 1 0 0.720899 0.157645 -1.632869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2593370 1.1422289 1.0684545 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 512.6132062901 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 = 512.5985736080 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.53D-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) = -462.033480001 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0067 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, 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 -- -19.32113 -19.31105 -19.27730 -10.36653 -10.34832 Alpha occ. eigenvalues -- -10.30286 -10.29117 -10.28525 -10.28291 -1.22526 Alpha occ. eigenvalues -- -1.15338 -1.02179 -0.90403 -0.86421 -0.80234 Alpha occ. eigenvalues -- -0.80039 -0.69077 -0.67467 -0.63016 -0.58181 Alpha occ. eigenvalues -- -0.57378 -0.56060 -0.55405 -0.52189 -0.51126 Alpha occ. eigenvalues -- -0.49713 -0.48420 -0.48048 -0.47563 -0.46534 Alpha occ. eigenvalues -- -0.45936 -0.45179 -0.42526 -0.41778 -0.38861 Alpha occ. eigenvalues -- -0.36679 -0.25344 Alpha virt. eigenvalues -- 0.02716 0.03294 0.03657 0.03945 0.05037 Alpha virt. eigenvalues -- 0.05371 0.05496 0.05832 0.06293 0.07258 Alpha virt. eigenvalues -- 0.07637 0.08020 0.08236 0.09279 0.10518 Alpha virt. eigenvalues -- 0.10776 0.11170 0.11630 0.11854 0.12404 Alpha virt. eigenvalues -- 0.12899 0.13103 0.13374 0.13889 0.14244 Alpha virt. eigenvalues -- 0.14332 0.14675 0.15145 0.15583 0.16324 Alpha virt. eigenvalues -- 0.16645 0.16732 0.17739 0.18100 0.18963 Alpha virt. eigenvalues -- 0.19643 0.20171 0.20663 0.21045 0.21312 Alpha virt. eigenvalues -- 0.22562 0.22648 0.22980 0.23149 0.23692 Alpha virt. eigenvalues -- 0.24251 0.24369 0.24544 0.25635 0.26003 Alpha virt. eigenvalues -- 0.26082 0.27164 0.27211 0.28168 0.28776 Alpha virt. eigenvalues -- 0.29203 0.29333 0.29680 0.30853 0.31493 Alpha virt. eigenvalues -- 0.31783 0.32450 0.32668 0.33073 0.33326 Alpha virt. eigenvalues -- 0.33726 0.34666 0.34891 0.35266 0.35725 Alpha virt. eigenvalues -- 0.35975 0.36809 0.37029 0.37198 0.37270 Alpha virt. eigenvalues -- 0.38269 0.38421 0.38771 0.39115 0.39811 Alpha virt. eigenvalues -- 0.40275 0.40584 0.41242 0.41399 0.41548 Alpha virt. eigenvalues -- 0.42255 0.42917 0.43420 0.43890 0.44143 Alpha virt. eigenvalues -- 0.44482 0.45006 0.45175 0.45767 0.46685 Alpha virt. eigenvalues -- 0.46969 0.47165 0.47806 0.48392 0.48776 Alpha virt. eigenvalues -- 0.48820 0.49287 0.49466 0.50104 0.50668 Alpha virt. eigenvalues -- 0.51113 0.51613 0.51794 0.52990 0.53335 Alpha virt. eigenvalues -- 0.53677 0.54601 0.54758 0.55673 0.56029 Alpha virt. eigenvalues -- 0.56353 0.56905 0.57387 0.57592 0.58550 Alpha virt. eigenvalues -- 0.58735 0.59544 0.60199 0.60812 0.61548 Alpha virt. eigenvalues -- 0.61671 0.62596 0.62817 0.63583 0.64246 Alpha virt. eigenvalues -- 0.64560 0.65337 0.65726 0.65821 0.66863 Alpha virt. eigenvalues -- 0.68432 0.69108 0.69205 0.69945 0.70592 Alpha virt. eigenvalues -- 0.71748 0.72448 0.73756 0.73963 0.74692 Alpha virt. eigenvalues -- 0.75693 0.75820 0.76831 0.77229 0.78061 Alpha virt. eigenvalues -- 0.78397 0.78650 0.79164 0.79568 0.80576 Alpha virt. eigenvalues -- 0.81642 0.81998 0.82408 0.82859 0.83229 Alpha virt. eigenvalues -- 0.84180 0.84338 0.85778 0.86323 0.86735 Alpha virt. eigenvalues -- 0.87631 0.88305 0.88443 0.89146 0.89439 Alpha virt. eigenvalues -- 0.89793 0.91016 0.91431 0.91879 0.92089 Alpha virt. eigenvalues -- 0.92567 0.93055 0.93878 0.94267 0.95023 Alpha virt. eigenvalues -- 0.95897 0.96562 0.96847 0.97640 0.98283 Alpha virt. eigenvalues -- 0.98653 0.99251 0.99693 1.00113 1.00310 Alpha virt. eigenvalues -- 1.01502 1.01785 1.02825 1.03503 1.04321 Alpha virt. eigenvalues -- 1.05400 1.05964 1.06399 1.07393 1.07724 Alpha virt. eigenvalues -- 1.08950 1.09437 1.10000 1.10141 1.10425 Alpha virt. eigenvalues -- 1.11283 1.11778 1.12314 1.13220 1.13680 Alpha virt. eigenvalues -- 1.14394 1.14703 1.15860 1.16153 1.17239 Alpha virt. eigenvalues -- 1.17635 1.18096 1.18769 1.20102 1.20952 Alpha virt. eigenvalues -- 1.21250 1.21662 1.21944 1.22305 1.22934 Alpha virt. eigenvalues -- 1.24180 1.24719 1.25245 1.25641 1.26460 Alpha virt. eigenvalues -- 1.27977 1.28389 1.29259 1.29902 1.31153 Alpha virt. eigenvalues -- 1.32192 1.32405 1.32775 1.33557 1.34946 Alpha virt. eigenvalues -- 1.36110 1.36499 1.36894 1.37821 1.38534 Alpha virt. eigenvalues -- 1.39544 1.40599 1.40731 1.41447 1.42020 Alpha virt. eigenvalues -- 1.42783 1.43617 1.44714 1.45655 1.46031 Alpha virt. eigenvalues -- 1.46948 1.47103 1.47998 1.49369 1.50089 Alpha virt. eigenvalues -- 1.50779 1.51228 1.52088 1.52569 1.53042 Alpha virt. eigenvalues -- 1.53735 1.54598 1.54785 1.55810 1.56082 Alpha virt. eigenvalues -- 1.56786 1.57151 1.57923 1.58496 1.59167 Alpha virt. eigenvalues -- 1.59858 1.60082 1.60181 1.60632 1.61246 Alpha virt. eigenvalues -- 1.62249 1.62415 1.63068 1.63559 1.64634 Alpha virt. eigenvalues -- 1.65090 1.65653 1.66054 1.67196 1.68022 Alpha virt. eigenvalues -- 1.68891 1.69362 1.70482 1.71045 1.71867 Alpha virt. eigenvalues -- 1.72564 1.72619 1.74172 1.75140 1.75567 Alpha virt. eigenvalues -- 1.76036 1.76543 1.76983 1.78303 1.78779 Alpha virt. eigenvalues -- 1.80222 1.81198 1.82037 1.82801 1.84101 Alpha virt. eigenvalues -- 1.84789 1.85253 1.86003 1.86866 1.86963 Alpha virt. eigenvalues -- 1.87941 1.89145 1.90145 1.90491 1.91195 Alpha virt. eigenvalues -- 1.91744 1.93212 1.94082 1.94262 1.96113 Alpha virt. eigenvalues -- 1.96737 1.98012 1.98822 2.00013 2.00825 Alpha virt. eigenvalues -- 2.01290 2.02361 2.02970 2.04506 2.04884 Alpha virt. eigenvalues -- 2.06247 2.08288 2.08895 2.09858 2.10691 Alpha virt. eigenvalues -- 2.11873 2.11939 2.13296 2.14460 2.14854 Alpha virt. eigenvalues -- 2.15526 2.16802 2.17682 2.18030 2.19324 Alpha virt. eigenvalues -- 2.20378 2.20818 2.21397 2.22226 2.23292 Alpha virt. eigenvalues -- 2.25811 2.26646 2.27908 2.29866 2.30395 Alpha virt. eigenvalues -- 2.32005 2.34375 2.35144 2.35564 2.36332 Alpha virt. eigenvalues -- 2.36832 2.38121 2.39314 2.41691 2.43913 Alpha virt. eigenvalues -- 2.46025 2.46234 2.46966 2.48356 2.50353 Alpha virt. eigenvalues -- 2.51610 2.52372 2.54032 2.55666 2.57049 Alpha virt. eigenvalues -- 2.58810 2.60793 2.63820 2.64663 2.64962 Alpha virt. eigenvalues -- 2.67497 2.69779 2.72026 2.73222 2.75980 Alpha virt. eigenvalues -- 2.77332 2.78682 2.80048 2.82568 2.83283 Alpha virt. eigenvalues -- 2.84352 2.86868 2.87275 2.89360 2.93075 Alpha virt. eigenvalues -- 2.94086 2.96180 2.96488 2.99912 3.00824 Alpha virt. eigenvalues -- 3.02628 3.03945 3.07588 3.08772 3.10075 Alpha virt. eigenvalues -- 3.12343 3.14461 3.15153 3.16868 3.18544 Alpha virt. eigenvalues -- 3.19825 3.22933 3.23570 3.26978 3.28610 Alpha virt. eigenvalues -- 3.30025 3.31851 3.32483 3.34025 3.35451 Alpha virt. eigenvalues -- 3.37213 3.37590 3.39545 3.41963 3.42211 Alpha virt. eigenvalues -- 3.43187 3.43871 3.46731 3.47054 3.48438 Alpha virt. eigenvalues -- 3.48992 3.50831 3.51261 3.52047 3.53570 Alpha virt. eigenvalues -- 3.54391 3.54991 3.55700 3.56865 3.57554 Alpha virt. eigenvalues -- 3.58236 3.59470 3.60375 3.60993 3.62151 Alpha virt. eigenvalues -- 3.63811 3.64074 3.65999 3.67348 3.67520 Alpha virt. eigenvalues -- 3.68609 3.70527 3.71697 3.71861 3.72996 Alpha virt. eigenvalues -- 3.73613 3.74815 3.76237 3.77269 3.78029 Alpha virt. eigenvalues -- 3.78486 3.79211 3.80733 3.82474 3.85167 Alpha virt. eigenvalues -- 3.85975 3.86530 3.87541 3.88979 3.89014 Alpha virt. eigenvalues -- 3.90529 3.92631 3.93279 3.94162 3.95710 Alpha virt. eigenvalues -- 3.96014 3.97339 3.98482 3.98783 3.99512 Alpha virt. eigenvalues -- 4.00190 4.01090 4.02945 4.04247 4.05145 Alpha virt. eigenvalues -- 4.06412 4.08964 4.09859 4.10276 4.11233 Alpha virt. eigenvalues -- 4.12166 4.14960 4.15709 4.16759 4.17329 Alpha virt. eigenvalues -- 4.19047 4.21367 4.22193 4.22937 4.23512 Alpha virt. eigenvalues -- 4.24648 4.26064 4.27788 4.28202 4.30492 Alpha virt. eigenvalues -- 4.32520 4.32955 4.34672 4.36386 4.37738 Alpha virt. eigenvalues -- 4.38575 4.39515 4.41938 4.42307 4.42857 Alpha virt. eigenvalues -- 4.46290 4.47115 4.48241 4.51236 4.51874 Alpha virt. eigenvalues -- 4.52724 4.54177 4.55788 4.56581 4.58565 Alpha virt. eigenvalues -- 4.59134 4.59674 4.60906 4.61783 4.62868 Alpha virt. eigenvalues -- 4.64697 4.66594 4.66910 4.67577 4.69928 Alpha virt. eigenvalues -- 4.70673 4.71376 4.72813 4.74767 4.75828 Alpha virt. eigenvalues -- 4.76933 4.78024 4.81513 4.81995 4.82569 Alpha virt. eigenvalues -- 4.85945 4.87943 4.88438 4.88788 4.91139 Alpha virt. eigenvalues -- 4.92474 4.92825 4.95170 4.96412 4.98402 Alpha virt. eigenvalues -- 5.00020 5.01040 5.02818 5.03738 5.06288 Alpha virt. eigenvalues -- 5.07987 5.09365 5.10882 5.11222 5.12015 Alpha virt. eigenvalues -- 5.12843 5.14020 5.16735 5.17803 5.19647 Alpha virt. eigenvalues -- 5.20758 5.21972 5.23440 5.24447 5.24916 Alpha virt. eigenvalues -- 5.26916 5.28582 5.29656 5.30416 5.32652 Alpha virt. eigenvalues -- 5.33657 5.37079 5.37621 5.39563 5.41611 Alpha virt. eigenvalues -- 5.42218 5.42811 5.44750 5.46901 5.48581 Alpha virt. eigenvalues -- 5.49270 5.51859 5.54656 5.55935 5.59686 Alpha virt. eigenvalues -- 5.62423 5.64541 5.66979 5.68627 5.75334 Alpha virt. eigenvalues -- 5.78671 5.80300 5.83716 5.85728 5.87036 Alpha virt. eigenvalues -- 5.88416 5.89878 5.92461 5.94060 5.95000 Alpha virt. eigenvalues -- 5.96152 6.00148 6.01838 6.08268 6.09223 Alpha virt. eigenvalues -- 6.10637 6.21145 6.33059 6.37761 6.41710 Alpha virt. eigenvalues -- 6.49124 6.51220 6.52703 6.54477 6.57568 Alpha virt. eigenvalues -- 6.59859 6.61582 6.63448 6.66353 6.67562 Alpha virt. eigenvalues -- 6.69698 6.71089 6.73803 6.77318 6.80948 Alpha virt. eigenvalues -- 6.84571 6.87352 6.91989 6.95960 6.98129 Alpha virt. eigenvalues -- 7.01281 7.03888 7.04019 7.06652 7.08975 Alpha virt. eigenvalues -- 7.14738 7.15049 7.22361 7.24573 7.30610 Alpha virt. eigenvalues -- 7.32406 7.41661 7.43961 7.48639 7.66991 Alpha virt. eigenvalues -- 7.73226 7.74607 7.83930 7.92905 8.15685 Alpha virt. eigenvalues -- 8.19382 8.40418 15.31665 15.48045 16.03504 Alpha virt. eigenvalues -- 16.37874 17.30393 17.66183 18.01803 18.81805 Alpha virt. eigenvalues -- 19.73226 Beta occ. eigenvalues -- -19.32116 -19.31036 -19.27372 -10.36643 -10.33780 Beta occ. eigenvalues -- -10.30307 -10.29116 -10.28576 -10.28293 -1.22434 Beta occ. eigenvalues -- -1.14225 -1.02073 -0.89937 -0.85519 -0.80135 Beta occ. eigenvalues -- -0.79908 -0.68197 -0.67017 -0.62416 -0.57948 Beta occ. eigenvalues -- -0.56685 -0.55612 -0.54488 -0.51191 -0.50431 Beta occ. eigenvalues -- -0.49295 -0.48299 -0.47753 -0.47506 -0.46158 Beta occ. eigenvalues -- -0.45259 -0.44141 -0.42404 -0.40601 -0.38731 Beta occ. eigenvalues -- -0.36528 Beta virt. eigenvalues -- 0.01766 0.03296 0.03560 0.04021 0.04316 Beta virt. eigenvalues -- 0.05326 0.05605 0.05932 0.06262 0.06750 Beta virt. eigenvalues -- 0.07525 0.07985 0.08301 0.08406 0.09580 Beta virt. eigenvalues -- 0.10713 0.11062 0.11417 0.11740 0.12096 Beta virt. eigenvalues -- 0.12565 0.13144 0.13363 0.13556 0.14168 Beta virt. eigenvalues -- 0.14363 0.14486 0.15024 0.15542 0.15775 Beta virt. eigenvalues -- 0.16480 0.16801 0.16900 0.17932 0.18230 Beta virt. eigenvalues -- 0.19118 0.19964 0.20369 0.20917 0.21200 Beta virt. eigenvalues -- 0.21633 0.22855 0.22932 0.23231 0.23434 Beta virt. eigenvalues -- 0.23918 0.24487 0.24536 0.24816 0.25769 Beta virt. eigenvalues -- 0.26194 0.26527 0.27391 0.27501 0.28327 Beta virt. eigenvalues -- 0.29089 0.29529 0.29656 0.29920 0.31131 Beta virt. eigenvalues -- 0.31716 0.31961 0.32710 0.32848 0.33369 Beta virt. eigenvalues -- 0.33562 0.33863 0.34864 0.35079 0.35314 Beta virt. eigenvalues -- 0.35893 0.36135 0.36964 0.37194 0.37351 Beta virt. eigenvalues -- 0.37482 0.38432 0.38572 0.38942 0.39356 Beta virt. eigenvalues -- 0.39958 0.40591 0.40725 0.41421 0.41484 Beta virt. eigenvalues -- 0.41785 0.42481 0.43095 0.43614 0.44182 Beta virt. eigenvalues -- 0.44325 0.44644 0.45238 0.45287 0.45916 Beta virt. eigenvalues -- 0.47019 0.47198 0.47255 0.47892 0.48547 Beta virt. eigenvalues -- 0.48916 0.49080 0.49389 0.49577 0.50174 Beta virt. eigenvalues -- 0.50857 0.51217 0.51748 0.51858 0.53044 Beta virt. eigenvalues -- 0.53418 0.53795 0.54858 0.54864 0.55708 Beta virt. eigenvalues -- 0.56116 0.56463 0.57059 0.57488 0.57843 Beta virt. eigenvalues -- 0.58611 0.58806 0.59663 0.60292 0.60932 Beta virt. eigenvalues -- 0.61605 0.61778 0.62630 0.62864 0.63811 Beta virt. eigenvalues -- 0.64340 0.64640 0.65434 0.65838 0.65937 Beta virt. eigenvalues -- 0.66996 0.68462 0.69051 0.69366 0.70069 Beta virt. eigenvalues -- 0.70753 0.71770 0.72509 0.73879 0.74107 Beta virt. eigenvalues -- 0.74796 0.75783 0.75919 0.76885 0.77276 Beta virt. eigenvalues -- 0.78139 0.78514 0.78631 0.79238 0.79688 Beta virt. eigenvalues -- 0.80695 0.81723 0.82128 0.82484 0.83034 Beta virt. eigenvalues -- 0.83344 0.84237 0.84504 0.85833 0.86388 Beta virt. eigenvalues -- 0.86749 0.87877 0.88416 0.88515 0.89220 Beta virt. eigenvalues -- 0.89515 0.89867 0.91108 0.91503 0.91941 Beta virt. eigenvalues -- 0.92199 0.92594 0.93120 0.93991 0.94335 Beta virt. eigenvalues -- 0.95286 0.95996 0.96576 0.96880 0.97683 Beta virt. eigenvalues -- 0.98399 0.98879 0.99524 0.99793 1.00195 Beta virt. eigenvalues -- 1.00348 1.01529 1.01974 1.03051 1.03636 Beta virt. eigenvalues -- 1.04355 1.05527 1.06054 1.06518 1.07473 Beta virt. eigenvalues -- 1.07745 1.08984 1.09521 1.10072 1.10178 Beta virt. eigenvalues -- 1.10519 1.11391 1.11903 1.12358 1.13257 Beta virt. eigenvalues -- 1.13726 1.14484 1.14784 1.15921 1.16158 Beta virt. eigenvalues -- 1.17348 1.17637 1.18160 1.18863 1.20177 Beta virt. eigenvalues -- 1.20948 1.21347 1.21757 1.22052 1.22374 Beta virt. eigenvalues -- 1.23015 1.24388 1.24787 1.25313 1.25684 Beta virt. eigenvalues -- 1.26497 1.28122 1.28428 1.29360 1.29950 Beta virt. eigenvalues -- 1.31165 1.32308 1.32426 1.32950 1.33633 Beta virt. eigenvalues -- 1.34936 1.36153 1.36580 1.36994 1.37868 Beta virt. eigenvalues -- 1.38539 1.39583 1.40628 1.40893 1.41618 Beta virt. eigenvalues -- 1.42045 1.42821 1.43772 1.44879 1.45705 Beta virt. eigenvalues -- 1.46067 1.47101 1.47227 1.48199 1.49526 Beta virt. eigenvalues -- 1.50222 1.51013 1.51312 1.52125 1.52625 Beta virt. eigenvalues -- 1.53138 1.53844 1.54742 1.54905 1.55820 Beta virt. eigenvalues -- 1.56192 1.56873 1.57268 1.58009 1.58524 Beta virt. eigenvalues -- 1.59293 1.59954 1.60097 1.60289 1.60774 Beta virt. eigenvalues -- 1.61453 1.62331 1.62548 1.63238 1.63641 Beta virt. eigenvalues -- 1.64666 1.65221 1.65861 1.66161 1.67354 Beta virt. eigenvalues -- 1.68188 1.69118 1.69377 1.70549 1.71174 Beta virt. eigenvalues -- 1.72154 1.72755 1.72957 1.74271 1.75363 Beta virt. eigenvalues -- 1.75837 1.76387 1.76608 1.77148 1.78418 Beta virt. eigenvalues -- 1.78886 1.80381 1.81256 1.82427 1.82889 Beta virt. eigenvalues -- 1.84230 1.84891 1.85358 1.86087 1.87048 Beta virt. eigenvalues -- 1.87188 1.88062 1.89249 1.90280 1.90623 Beta virt. eigenvalues -- 1.91308 1.91876 1.93374 1.94122 1.94402 Beta virt. eigenvalues -- 1.96370 1.96853 1.98188 1.98951 2.00109 Beta virt. eigenvalues -- 2.00938 2.01455 2.02434 2.03078 2.04641 Beta virt. eigenvalues -- 2.04965 2.06326 2.08360 2.08940 2.09941 Beta virt. eigenvalues -- 2.10750 2.11919 2.12182 2.13390 2.14527 Beta virt. eigenvalues -- 2.14920 2.15577 2.17051 2.17764 2.18121 Beta virt. eigenvalues -- 2.19512 2.20477 2.20947 2.21462 2.22340 Beta virt. eigenvalues -- 2.23399 2.25869 2.26858 2.28098 2.30128 Beta virt. eigenvalues -- 2.30504 2.32089 2.34451 2.35220 2.35685 Beta virt. eigenvalues -- 2.36543 2.36982 2.38374 2.39597 2.41799 Beta virt. eigenvalues -- 2.44015 2.46187 2.46438 2.47385 2.48519 Beta virt. eigenvalues -- 2.50601 2.51983 2.52567 2.54189 2.55939 Beta virt. eigenvalues -- 2.57197 2.59175 2.60881 2.64030 2.64998 Beta virt. eigenvalues -- 2.65254 2.67651 2.69925 2.72187 2.73668 Beta virt. eigenvalues -- 2.76298 2.77510 2.78839 2.80387 2.82710 Beta virt. eigenvalues -- 2.83487 2.84593 2.87050 2.87488 2.90075 Beta virt. eigenvalues -- 2.93234 2.94312 2.96668 2.96747 3.00037 Beta virt. eigenvalues -- 3.01084 3.03026 3.04117 3.07749 3.09135 Beta virt. eigenvalues -- 3.10774 3.13013 3.14820 3.15445 3.17429 Beta virt. eigenvalues -- 3.18792 3.20210 3.23153 3.23806 3.27158 Beta virt. eigenvalues -- 3.29110 3.30179 3.32039 3.32868 3.34548 Beta virt. eigenvalues -- 3.35757 3.37436 3.37797 3.39742 3.42169 Beta virt. eigenvalues -- 3.42368 3.43655 3.44236 3.46768 3.47520 Beta virt. eigenvalues -- 3.48763 3.49572 3.51168 3.51524 3.52250 Beta virt. eigenvalues -- 3.53917 3.54576 3.55180 3.56134 3.57124 Beta virt. eigenvalues -- 3.57885 3.58679 3.59649 3.60883 3.61316 Beta virt. eigenvalues -- 3.62384 3.64101 3.64345 3.66213 3.67575 Beta virt. eigenvalues -- 3.67780 3.69342 3.70903 3.71882 3.72540 Beta virt. eigenvalues -- 3.73695 3.74686 3.75652 3.76529 3.77643 Beta virt. eigenvalues -- 3.78420 3.78719 3.79370 3.81343 3.82847 Beta virt. eigenvalues -- 3.85589 3.86452 3.87188 3.87844 3.89184 Beta virt. eigenvalues -- 3.89671 3.91125 3.92911 3.93579 3.94364 Beta virt. eigenvalues -- 3.96065 3.96330 3.97561 3.98776 3.99440 Beta virt. eigenvalues -- 3.99888 4.00388 4.01395 4.03162 4.04461 Beta virt. eigenvalues -- 4.05450 4.06584 4.09199 4.10072 4.10581 Beta virt. eigenvalues -- 4.11432 4.12716 4.15316 4.16051 4.17072 Beta virt. eigenvalues -- 4.17853 4.19541 4.21918 4.22581 4.23255 Beta virt. eigenvalues -- 4.23776 4.24993 4.26216 4.28141 4.28571 Beta virt. eigenvalues -- 4.30611 4.32720 4.33255 4.34877 4.36763 Beta virt. eigenvalues -- 4.37852 4.38773 4.39841 4.42211 4.42440 Beta virt. eigenvalues -- 4.43141 4.46574 4.47447 4.48683 4.51534 Beta virt. eigenvalues -- 4.52153 4.53035 4.54436 4.56151 4.56752 Beta virt. eigenvalues -- 4.58668 4.59369 4.59986 4.61072 4.62026 Beta virt. eigenvalues -- 4.63029 4.64810 4.66779 4.67113 4.67895 Beta virt. eigenvalues -- 4.70126 4.70990 4.71621 4.73172 4.74931 Beta virt. eigenvalues -- 4.76035 4.77107 4.78192 4.81721 4.82296 Beta virt. eigenvalues -- 4.82658 4.86154 4.88148 4.88529 4.89067 Beta virt. eigenvalues -- 4.91364 4.92642 4.92996 4.95354 4.96630 Beta virt. eigenvalues -- 4.98531 5.00338 5.01162 5.03097 5.03904 Beta virt. eigenvalues -- 5.06528 5.08159 5.09536 5.10928 5.11403 Beta virt. eigenvalues -- 5.12170 5.12942 5.14144 5.16992 5.17985 Beta virt. eigenvalues -- 5.19905 5.21248 5.22313 5.23562 5.24654 Beta virt. eigenvalues -- 5.25121 5.27190 5.28684 5.29931 5.30525 Beta virt. eigenvalues -- 5.32843 5.33812 5.37223 5.37765 5.39725 Beta virt. eigenvalues -- 5.41711 5.42384 5.42989 5.45102 5.47101 Beta virt. eigenvalues -- 5.48656 5.49394 5.52028 5.54906 5.56085 Beta virt. eigenvalues -- 5.59925 5.62541 5.64717 5.67173 5.68735 Beta virt. eigenvalues -- 5.75611 5.79017 5.80430 5.83802 5.86000 Beta virt. eigenvalues -- 5.87146 5.88648 5.89971 5.92702 5.94163 Beta virt. eigenvalues -- 5.95121 5.96507 6.00378 6.01933 6.08505 Beta virt. eigenvalues -- 6.09279 6.10655 6.21224 6.33386 6.37960 Beta virt. eigenvalues -- 6.41982 6.49231 6.51297 6.52821 6.54585 Beta virt. eigenvalues -- 6.57633 6.60043 6.61647 6.63503 6.66876 Beta virt. eigenvalues -- 6.68068 6.69788 6.71270 6.73953 6.78042 Beta virt. eigenvalues -- 6.81072 6.84633 6.87396 6.92078 6.96319 Beta virt. eigenvalues -- 6.98186 7.01606 7.03986 7.04684 7.06897 Beta virt. eigenvalues -- 7.09339 7.15033 7.15760 7.22513 7.25093 Beta virt. eigenvalues -- 7.31430 7.32496 7.42642 7.44121 7.48698 Beta virt. eigenvalues -- 7.67101 7.73343 7.74915 7.84012 7.93250 Beta virt. eigenvalues -- 8.16066 8.19543 8.40451 15.32162 15.48150 Beta virt. eigenvalues -- 16.03838 16.39257 17.30423 17.66203 18.01813 Beta virt. eigenvalues -- 18.81862 19.73495 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.173668 0.414873 0.431439 0.482693 -0.643040 -0.032075 2 H 0.414873 0.370434 0.009549 0.003993 0.003296 -0.028865 3 H 0.431439 0.009549 0.370771 -0.002426 -0.034988 -0.069989 4 H 0.482693 0.003993 -0.002426 0.378426 -0.063885 0.013154 5 C -0.643040 0.003296 -0.034988 -0.063885 6.692348 -0.584649 6 C -0.032075 -0.028865 -0.069989 0.013154 -0.584649 6.778771 7 H -0.007032 -0.000622 -0.002179 0.003509 -0.069333 0.392862 8 H -0.063483 -0.010208 -0.020748 -0.003386 -0.056804 0.278175 9 C -0.023973 0.003295 0.003289 0.001467 -0.047923 -0.069061 10 H 0.002422 -0.002002 -0.005346 0.001003 -0.006283 0.012591 11 C -0.003618 -0.000075 0.001571 0.000185 -0.006103 -0.015499 12 H 0.000380 0.000159 -0.000256 0.000154 0.015199 -0.030198 13 H 0.000511 -0.000016 0.000148 -0.000079 -0.009022 -0.001423 14 H -0.001138 -0.000116 0.000415 0.000037 -0.001255 0.009934 15 C -0.112849 -0.019043 0.005227 -0.034208 -0.561566 -0.056382 16 H 0.029379 0.000237 0.000913 0.003152 -0.100292 -0.038560 17 H -0.014736 0.000290 0.002753 -0.006600 -0.029668 -0.016625 18 H -0.069105 -0.006336 -0.004151 -0.012990 -0.122365 0.044573 19 O -0.045061 -0.014402 -0.005276 -0.011286 -0.522193 0.204529 20 O 0.004557 -0.003524 -0.000544 0.001735 -0.090678 -0.063632 21 O -0.003207 0.000080 -0.000096 -0.000584 0.017436 0.094276 22 H -0.017049 0.000238 -0.000427 -0.000448 0.008818 -0.019541 7 8 9 10 11 12 1 C -0.007032 -0.063483 -0.023973 0.002422 -0.003618 0.000380 2 H -0.000622 -0.010208 0.003295 -0.002002 -0.000075 0.000159 3 H -0.002179 -0.020748 0.003289 -0.005346 0.001571 -0.000256 4 H 0.003509 -0.003386 0.001467 0.001003 0.000185 0.000154 5 C -0.069333 -0.056804 -0.047923 -0.006283 -0.006103 0.015199 6 C 0.392862 0.278175 -0.069061 0.012591 -0.015499 -0.030198 7 H 0.453046 -0.056606 0.003864 0.005803 -0.012610 -0.009921 8 H -0.056606 0.540075 0.008926 0.021025 -0.037022 0.008988 9 C 0.003864 0.008926 6.226108 0.029980 -0.570984 -0.030560 10 H 0.005803 0.021025 0.029980 0.511579 -0.024302 0.000359 11 C -0.012610 -0.037022 -0.570984 -0.024302 6.625415 0.372620 12 H -0.009921 0.008988 -0.030560 0.000359 0.372620 0.412449 13 H -0.002942 -0.002000 -0.044846 -0.000935 0.404712 -0.003030 14 H -0.001363 -0.012172 -0.054616 -0.003679 0.451326 -0.018518 15 C -0.061626 0.064503 -0.020555 0.004130 -0.006776 0.000489 16 H -0.008580 0.005408 -0.004364 0.001373 -0.000850 0.001047 17 H -0.003507 -0.001342 0.009861 -0.000480 0.000625 -0.000151 18 H -0.000474 0.004687 -0.006395 -0.000132 -0.000501 -0.000260 19 O 0.020716 0.001170 -0.020134 0.038854 0.002542 -0.001264 20 O -0.003039 0.028822 0.010799 0.138233 0.002484 0.000035 21 O -0.022748 0.015007 -0.220194 0.011553 -0.118606 0.025831 22 H 0.021949 -0.015550 0.085342 0.001750 0.004562 -0.007837 13 14 15 16 17 18 1 C 0.000511 -0.001138 -0.112849 0.029379 -0.014736 -0.069105 2 H -0.000016 -0.000116 -0.019043 0.000237 0.000290 -0.006336 3 H 0.000148 0.000415 0.005227 0.000913 0.002753 -0.004151 4 H -0.000079 0.000037 -0.034208 0.003152 -0.006600 -0.012990 5 C -0.009022 -0.001255 -0.561566 -0.100292 -0.029668 -0.122365 6 C -0.001423 0.009934 -0.056382 -0.038560 -0.016625 0.044573 7 H -0.002942 -0.001363 -0.061626 -0.008580 -0.003507 -0.000474 8 H -0.002000 -0.012172 0.064503 0.005408 -0.001342 0.004687 9 C -0.044846 -0.054616 -0.020555 -0.004364 0.009861 -0.006395 10 H -0.000935 -0.003679 0.004130 0.001373 -0.000480 -0.000132 11 C 0.404712 0.451326 -0.006776 -0.000850 0.000625 -0.000501 12 H -0.003030 -0.018518 0.000489 0.001047 -0.000151 -0.000260 13 H 0.353935 0.001487 0.000397 -0.000388 0.000111 0.000053 14 H 0.001487 0.381653 -0.000652 -0.000304 0.000057 0.000049 15 C 0.000397 -0.000652 6.701029 0.431125 0.436084 0.476215 16 H -0.000388 -0.000304 0.431125 0.416103 -0.029307 -0.012640 17 H 0.000111 0.000057 0.436084 -0.029307 0.378889 0.005750 18 H 0.000053 0.000049 0.476215 -0.012640 0.005750 0.432376 19 O 0.000946 0.000192 0.095409 0.015550 -0.007389 0.015604 20 O 0.000722 0.000233 -0.000129 -0.001320 0.002540 -0.004289 21 O -0.005193 -0.012804 0.021310 -0.002754 0.002000 0.004107 22 H -0.007221 0.003547 -0.014079 -0.018473 0.000530 0.002052 19 20 21 22 1 C -0.045061 0.004557 -0.003207 -0.017049 2 H -0.014402 -0.003524 0.000080 0.000238 3 H -0.005276 -0.000544 -0.000096 -0.000427 4 H -0.011286 0.001735 -0.000584 -0.000448 5 C -0.522193 -0.090678 0.017436 0.008818 6 C 0.204529 -0.063632 0.094276 -0.019541 7 H 0.020716 -0.003039 -0.022748 0.021949 8 H 0.001170 0.028822 0.015007 -0.015550 9 C -0.020134 0.010799 -0.220194 0.085342 10 H 0.038854 0.138233 0.011553 0.001750 11 C 0.002542 0.002484 -0.118606 0.004562 12 H -0.001264 0.000035 0.025831 -0.007837 13 H 0.000946 0.000722 -0.005193 -0.007221 14 H 0.000192 0.000233 -0.012804 0.003547 15 C 0.095409 -0.000129 0.021310 -0.014079 16 H 0.015550 -0.001320 -0.002754 -0.018473 17 H -0.007389 0.002540 0.002000 0.000530 18 H 0.015604 -0.004289 0.004107 0.002052 19 O 8.996851 -0.160130 -0.008525 0.001401 20 O -0.160130 8.628496 0.007570 0.001408 21 O -0.008525 0.007570 8.958529 0.032285 22 H 0.001401 0.001408 0.032285 0.709017 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.003022 -0.000490 -0.000180 -0.001475 0.007435 0.000144 2 H -0.000490 -0.000008 -0.000003 -0.000800 0.003206 -0.000720 3 H -0.000180 -0.000003 0.000770 -0.000983 -0.000055 -0.000690 4 H -0.001475 -0.000800 -0.000983 0.003824 -0.005764 0.000868 5 C 0.007435 0.003206 -0.000055 -0.005764 0.061596 0.017866 6 C 0.000144 -0.000720 -0.000690 0.000868 0.017866 -0.098160 7 H -0.002584 -0.000320 -0.000168 0.000390 -0.008905 0.014539 8 H 0.000735 -0.000119 -0.000873 0.000576 0.005007 0.018107 9 C 0.000819 -0.001287 0.000419 0.001629 -0.091732 -0.003367 10 H -0.000130 0.000078 -0.000032 -0.000009 -0.002830 0.003556 11 C -0.000237 0.000392 0.000182 -0.000449 0.013222 0.014581 12 H -0.000078 -0.000045 -0.000001 0.000017 -0.000106 0.006142 13 H -0.000007 0.000053 0.000007 -0.000039 0.001958 -0.002235 14 H 0.000028 0.000004 0.000033 -0.000024 -0.000943 0.002203 15 C 0.000204 -0.000648 0.000606 0.001909 -0.015487 0.011466 16 H -0.000141 -0.000229 0.000014 0.000426 0.000252 0.001370 17 H 0.000121 -0.000405 -0.000012 0.000485 -0.007039 0.004735 18 H 0.000040 0.000223 0.000087 -0.000504 -0.008230 0.000210 19 O -0.001429 0.000403 0.000056 -0.000489 0.010104 -0.004386 20 O 0.001146 -0.000236 -0.000116 0.001010 -0.002637 0.002646 21 O -0.000052 0.000008 -0.000039 0.000122 -0.004340 0.007274 22 H -0.000242 0.000000 0.000003 -0.000008 0.000180 0.018727 7 8 9 10 11 12 1 C -0.002584 0.000735 0.000819 -0.000130 -0.000237 -0.000078 2 H -0.000320 -0.000119 -0.001287 0.000078 0.000392 -0.000045 3 H -0.000168 -0.000873 0.000419 -0.000032 0.000182 -0.000001 4 H 0.000390 0.000576 0.001629 -0.000009 -0.000449 0.000017 5 C -0.008905 0.005007 -0.091732 -0.002830 0.013222 -0.000106 6 C 0.014539 0.018107 -0.003367 0.003556 0.014581 0.006142 7 H 0.025657 0.001446 0.004594 0.000558 -0.001169 -0.000537 8 H 0.001446 0.007923 -0.028533 -0.001629 0.000078 0.001055 9 C 0.004594 -0.028533 1.276223 0.025775 -0.135762 0.005487 10 H 0.000558 -0.001629 0.025775 -0.015683 -0.004372 -0.000038 11 C -0.001169 0.000078 -0.135762 -0.004372 0.013574 -0.000312 12 H -0.000537 0.001055 0.005487 -0.000038 -0.000312 0.015053 13 H -0.000418 -0.000185 -0.016899 -0.000206 0.016585 -0.000473 14 H 0.000184 -0.000901 -0.012078 -0.000423 0.003327 0.000602 15 C 0.000499 -0.002835 0.003994 -0.000955 -0.001490 -0.000103 16 H 0.000053 -0.000374 0.003863 -0.000200 -0.001435 0.000305 17 H 0.001488 0.000082 -0.001250 0.000051 -0.000096 0.000026 18 H -0.000520 0.000146 0.001262 -0.000070 -0.000126 -0.000020 19 O -0.000609 -0.000962 -0.003376 -0.000951 0.001761 -0.000099 20 O 0.000352 -0.000379 -0.009944 0.005082 0.000758 -0.000009 21 O -0.000625 0.001929 -0.108073 -0.003076 0.011610 0.001798 22 H 0.000427 0.000480 -0.036971 -0.001240 0.003952 -0.000227 13 14 15 16 17 18 1 C -0.000007 0.000028 0.000204 -0.000141 0.000121 0.000040 2 H 0.000053 0.000004 -0.000648 -0.000229 -0.000405 0.000223 3 H 0.000007 0.000033 0.000606 0.000014 -0.000012 0.000087 4 H -0.000039 -0.000024 0.001909 0.000426 0.000485 -0.000504 5 C 0.001958 -0.000943 -0.015487 0.000252 -0.007039 -0.008230 6 C -0.002235 0.002203 0.011466 0.001370 0.004735 0.000210 7 H -0.000418 0.000184 0.000499 0.000053 0.001488 -0.000520 8 H -0.000185 -0.000901 -0.002835 -0.000374 0.000082 0.000146 9 C -0.016899 -0.012078 0.003994 0.003863 -0.001250 0.001262 10 H -0.000206 -0.000423 -0.000955 -0.000200 0.000051 -0.000070 11 C 0.016585 0.003327 -0.001490 -0.001435 -0.000096 -0.000126 12 H -0.000473 0.000602 -0.000103 0.000305 0.000026 -0.000020 13 H 0.010003 -0.000569 0.000057 -0.000264 -0.000024 0.000015 14 H -0.000569 0.003302 -0.000020 0.000087 -0.000012 -0.000007 15 C 0.000057 -0.000020 0.007340 -0.002840 -0.000324 0.006901 16 H -0.000264 0.000087 -0.002840 -0.003043 0.000030 0.001264 17 H -0.000024 -0.000012 -0.000324 0.000030 0.000712 0.001311 18 H 0.000015 -0.000007 0.006901 0.001264 0.001311 -0.003617 19 O 0.000062 0.000228 -0.002559 -0.001338 -0.000295 0.001131 20 O 0.000173 -0.000134 0.001507 0.000410 0.000036 0.000297 21 O -0.000304 0.000037 0.002645 0.002282 0.000890 0.000056 22 H 0.001396 -0.000166 -0.002349 -0.001441 -0.000098 0.000124 19 20 21 22 1 C -0.001429 0.001146 -0.000052 -0.000242 2 H 0.000403 -0.000236 0.000008 0.000000 3 H 0.000056 -0.000116 -0.000039 0.000003 4 H -0.000489 0.001010 0.000122 -0.000008 5 C 0.010104 -0.002637 -0.004340 0.000180 6 C -0.004386 0.002646 0.007274 0.018727 7 H -0.000609 0.000352 -0.000625 0.000427 8 H -0.000962 -0.000379 0.001929 0.000480 9 C -0.003376 -0.009944 -0.108073 -0.036971 10 H -0.000951 0.005082 -0.003076 -0.001240 11 C 0.001761 0.000758 0.011610 0.003952 12 H -0.000099 -0.000009 0.001798 -0.000227 13 H 0.000062 0.000173 -0.000304 0.001396 14 H 0.000228 -0.000134 0.000037 -0.000166 15 C -0.002559 0.001507 0.002645 -0.002349 16 H -0.001338 0.000410 0.002282 -0.001441 17 H -0.000295 0.000036 0.000890 -0.000098 18 H 0.001131 0.000297 0.000056 0.000124 19 O -0.001133 -0.001027 -0.000603 0.001460 20 O -0.001027 0.029264 0.000541 -0.000003 21 O -0.000603 0.000541 0.189674 0.016863 22 H 0.001460 -0.000003 0.016863 -0.017763 Mulliken charges and spin densities: 1 2 1 C -1.503558 0.000606 2 H 0.278764 -0.000944 3 H 0.320350 -0.000976 4 H 0.246385 0.000714 5 C 2.212949 -0.027244 6 C -0.802365 0.014877 7 H 0.360831 0.034332 8 H 0.302534 0.000775 9 C 0.730674 0.874792 10 H 0.262504 0.003253 11 C -1.069093 -0.065427 12 H 0.264284 0.028436 13 H 0.314074 0.008685 14 H 0.257685 -0.005243 15 C -1.348052 0.007521 16 H 0.313546 -0.000949 17 H 0.270315 0.000412 18 H 0.254171 -0.000028 19 O -0.598104 -0.004051 20 O -0.500349 0.028737 21 O -0.795272 0.118619 22 H 0.227726 -0.016897 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.658059 -0.000600 5 C 2.212949 -0.027244 6 C -0.139000 0.049983 9 C 0.730674 0.874792 11 C -0.233050 -0.033549 15 C -0.510020 0.006955 19 O -0.598104 -0.004051 20 O -0.237845 0.031991 21 O -0.567545 0.101722 Electronic spatial extent (au): = 1324.5855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1042 Y= -1.8425 Z= 1.7414 Tot= 2.5374 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8963 YY= -58.0680 ZZ= -56.5182 XY= 4.4319 XZ= 2.3236 YZ= 0.6944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2645 YY= -0.9072 ZZ= 0.6427 XY= 4.4319 XZ= 2.3236 YZ= 0.6944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7587 YYY= 3.1282 ZZZ= -7.5360 XYY= 5.6380 XXY= 1.2016 XXZ= 4.6143 XZZ= -3.7800 YZZ= 3.4621 YYZ= -0.1256 XYZ= -2.1747 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1007.3451 YYYY= -388.5453 ZZZZ= -320.0059 XXXY= -2.3561 XXXZ= 11.0734 YYYX= 8.7711 YYYZ= -0.8864 ZZZX= 2.3630 ZZZY= -0.2362 XXYY= -237.6936 XXZZ= -237.7333 YYZZ= -119.9333 XXYZ= -0.3043 YYXZ= -4.2722 ZZXY= 1.9323 N-N= 5.125985736080D+02 E-N=-2.105166967634D+03 KE= 4.589770912815D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00096 -1.08371 -0.38670 -0.36149 2 H(1) -0.00003 -0.12003 -0.04283 -0.04004 3 H(1) 0.00009 0.41736 0.14893 0.13922 4 H(1) -0.00003 -0.13712 -0.04893 -0.04574 5 C(13) 0.00525 5.90517 2.10711 1.96975 6 C(13) 0.00292 3.27862 1.16989 1.09363 7 H(1) 0.02092 93.50350 33.36437 31.18941 8 H(1) 0.00486 21.70150 7.74363 7.23884 9 C(13) 0.10875 122.26057 43.62561 40.78174 10 H(1) -0.00238 -10.62390 -3.79087 -3.54375 11 C(13) -0.01144 -12.86313 -4.58988 -4.29068 12 H(1) 0.02152 96.19545 34.32493 32.08735 13 H(1) 0.00599 26.78392 9.55717 8.93415 14 H(1) 0.00312 13.92552 4.96897 4.64505 15 C(13) 0.00082 0.91933 0.32804 0.30666 16 H(1) -0.00001 -0.06015 -0.02146 -0.02006 17 H(1) 0.00011 0.50731 0.18102 0.16922 18 H(1) 0.00008 0.33971 0.12122 0.11332 19 O(17) -0.00074 0.44989 0.16053 0.15007 20 O(17) 0.00432 -2.61993 -0.93486 -0.87391 21 O(17) 0.01302 -7.89496 -2.81712 -2.63348 22 H(1) 0.00074 3.29604 1.17611 1.09944 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003486 -0.001602 -0.001884 2 Atom 0.002488 -0.001341 -0.001147 3 Atom 0.002986 -0.001944 -0.001042 4 Atom 0.002521 -0.001180 -0.001341 5 Atom 0.015536 -0.007125 -0.008411 6 Atom 0.016366 -0.004628 -0.011739 7 Atom 0.001206 0.003849 -0.005055 8 Atom -0.001085 -0.008692 0.009777 9 Atom -0.463422 0.959329 -0.495907 10 Atom 0.016755 0.006780 -0.023535 11 Atom 0.015143 -0.008612 -0.006531 12 Atom 0.005939 -0.000995 -0.004944 13 Atom 0.017385 -0.008560 -0.008825 14 Atom 0.001473 -0.007742 0.006269 15 Atom 0.003350 -0.000879 -0.002471 16 Atom 0.001686 -0.000665 -0.001021 17 Atom 0.001862 -0.000127 -0.001735 18 Atom 0.002188 -0.001162 -0.001026 19 Atom 0.015653 -0.010053 -0.005601 20 Atom 0.085452 -0.027856 -0.057596 21 Atom -0.340181 0.669619 -0.329438 22 Atom 0.017222 -0.019114 0.001892 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000925 -0.001545 -0.000612 2 Atom 0.000761 -0.001895 -0.000435 3 Atom -0.000774 -0.002552 0.000142 4 Atom 0.000170 -0.000454 -0.000117 5 Atom 0.004448 0.001587 0.000545 6 Atom 0.026348 -0.015327 -0.008441 7 Atom 0.006370 -0.005595 -0.006414 8 Atom 0.001377 -0.014760 -0.003538 9 Atom -0.209928 -0.015507 0.122296 10 Atom -0.026768 0.004356 -0.002965 11 Atom -0.009426 0.010653 -0.004492 12 Atom -0.007613 0.005153 -0.002604 13 Atom 0.002597 0.001952 0.001169 14 Atom -0.000611 0.013654 -0.001431 15 Atom 0.002403 0.002259 0.000130 16 Atom 0.004383 0.003123 0.002475 17 Atom 0.003027 0.000879 0.000205 18 Atom 0.001309 0.001513 0.000476 19 Atom -0.003767 0.012445 -0.006277 20 Atom -0.068316 0.028916 -0.010148 21 Atom 0.012948 0.014618 0.222004 22 Atom -0.000801 0.028503 0.001537 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -0.332 -0.118 -0.111 0.1582 0.4495 0.8792 1 C(13) Bbb -0.0016 -0.217 -0.078 -0.072 -0.2786 0.8745 -0.3969 Bcc 0.0041 0.549 0.196 0.183 0.9473 0.1822 -0.2635 Baa -0.0020 -1.054 -0.376 -0.352 0.3532 0.2023 0.9134 2 H(1) Bbb -0.0015 -0.789 -0.281 -0.263 -0.2420 0.9629 -0.1196 Bcc 0.0035 1.843 0.658 0.615 0.9037 0.1788 -0.3890 Baa -0.0024 -1.280 -0.457 -0.427 0.4292 0.4950 0.7555 3 H(1) Bbb -0.0019 -1.023 -0.365 -0.341 -0.1216 0.8605 -0.4947 Bcc 0.0043 2.302 0.822 0.768 0.8950 -0.1204 -0.4295 Baa -0.0014 -0.764 -0.273 -0.255 0.0904 0.3692 0.9249 4 H(1) Bbb -0.0012 -0.614 -0.219 -0.205 -0.0877 0.9281 -0.3619 Bcc 0.0026 1.378 0.492 0.460 0.9920 0.0484 -0.1163 Baa -0.0086 -1.156 -0.412 -0.385 0.0039 -0.3545 0.9350 5 C(13) Bbb -0.0079 -1.057 -0.377 -0.353 -0.1977 0.9163 0.3482 Bcc 0.0165 2.213 0.790 0.738 0.9803 0.1862 0.0666 Baa -0.0229 -3.078 -1.098 -1.027 -0.6060 0.7505 -0.2637 6 C(13) Bbb -0.0172 -2.302 -0.822 -0.768 0.1008 0.4013 0.9104 Bcc 0.0401 5.380 1.920 1.795 0.7891 0.5251 -0.3188 Baa -0.0091 -4.839 -1.727 -1.614 0.3081 0.2968 0.9038 7 H(1) Bbb -0.0040 -2.116 -0.755 -0.706 0.7565 -0.6525 -0.0436 Bcc 0.0130 6.954 2.481 2.320 0.5768 0.6972 -0.4256 Baa -0.0117 -6.239 -2.226 -2.081 0.7523 0.3283 0.5713 8 H(1) Bbb -0.0088 -4.720 -1.684 -1.574 -0.3394 0.9362 -0.0911 Bcc 0.0205 10.959 3.910 3.656 -0.5647 -0.1253 0.8157 Baa -0.5064 -67.957 -24.249 -22.668 -0.1526 -0.1039 0.9828 9 C(13) Bbb -0.4934 -66.208 -23.625 -22.085 0.9780 0.1274 0.1653 Bcc 0.9998 134.166 47.874 44.753 -0.1424 0.9864 0.0821 Baa -0.0240 -12.806 -4.569 -4.272 -0.1012 0.0078 0.9948 10 H(1) Bbb -0.0154 -8.234 -2.938 -2.747 0.6336 0.7714 0.0584 Bcc 0.0394 21.040 7.508 7.018 0.7670 -0.6363 0.0830 Baa -0.0123 -1.648 -0.588 -0.550 0.1266 0.8818 0.4544 11 C(13) Bbb -0.0107 -1.431 -0.511 -0.477 -0.4641 -0.3522 0.8128 Bcc 0.0229 3.079 1.099 1.027 0.8767 -0.3138 0.3646 Baa -0.0071 -3.780 -1.349 -1.261 -0.4650 -0.2139 0.8591 12 H(1) Bbb -0.0056 -3.000 -1.071 -1.001 0.3685 0.8355 0.4075 Bcc 0.0127 6.780 2.419 2.262 0.8050 -0.5061 0.3097 Baa -0.0099 -5.267 -1.880 -1.757 0.0120 -0.6784 0.7346 13 H(1) Bbb -0.0079 -4.231 -1.510 -1.411 -0.1266 0.7277 0.6741 Bcc 0.0178 9.498 3.389 3.168 0.9919 0.1011 0.0772 Baa -0.0101 -5.379 -1.919 -1.794 0.7441 -0.1963 -0.6385 14 H(1) Bbb -0.0077 -4.129 -1.473 -1.377 0.1873 0.9788 -0.0826 Bcc 0.0178 9.508 3.393 3.172 0.6412 -0.0581 0.7651 Baa -0.0035 -0.466 -0.166 -0.155 -0.3987 0.3266 0.8570 15 C(13) Bbb -0.0016 -0.210 -0.075 -0.070 -0.2252 0.8710 -0.4367 Bcc 0.0050 0.676 0.241 0.225 0.8890 0.3671 0.2737 Baa -0.0040 -2.151 -0.767 -0.717 -0.5904 0.8055 -0.0498 16 H(1) Bbb -0.0030 -1.596 -0.570 -0.532 -0.3848 -0.2268 0.8947 Bcc 0.0070 3.747 1.337 1.250 0.7094 0.5474 0.4439 Baa -0.0025 -1.336 -0.477 -0.446 -0.5657 0.6804 0.4659 17 H(1) Bbb -0.0017 -0.890 -0.318 -0.297 0.1724 -0.4549 0.8737 Bcc 0.0042 2.226 0.794 0.742 0.8064 0.5746 0.1400 Baa -0.0017 -0.883 -0.315 -0.294 -0.4617 0.5664 0.6827 18 H(1) Bbb -0.0016 -0.840 -0.300 -0.280 -0.0086 0.7667 -0.6419 Bcc 0.0032 1.723 0.615 0.575 0.8870 0.3023 0.3492 Baa -0.0153 1.109 0.396 0.370 -0.1960 0.6901 0.6967 19 O(17) Bbb -0.0072 0.522 0.186 0.174 0.4271 0.6996 -0.5729 Bcc 0.0225 -1.630 -0.582 -0.544 0.8827 -0.1852 0.4318 Baa -0.0647 4.683 1.671 1.562 -0.3556 -0.4306 0.8296 20 O(17) Bbb -0.0580 4.196 1.497 1.399 0.2739 0.8006 0.5329 Bcc 0.1227 -8.879 -3.168 -2.962 0.8936 -0.4167 0.1668 Baa -0.3800 27.493 9.810 9.171 -0.2817 -0.1952 0.9394 21 O(17) Bbb -0.3370 24.385 8.701 8.134 0.9594 -0.0725 0.2726 Bcc 0.7170 -51.879 -18.512 -17.305 0.0149 0.9781 0.2077 Baa -0.0213 -11.362 -4.054 -3.790 -0.4766 -0.6166 0.6267 22 H(1) Bbb -0.0178 -9.486 -3.385 -3.164 -0.3784 0.7873 0.4868 Bcc 0.0391 20.848 7.439 6.954 0.7935 0.0051 0.6085 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000792875 -0.000388702 -0.000647857 2 1 0.000660882 0.002715214 -0.002675605 3 1 0.000010626 -0.003033867 -0.002079870 4 1 0.003640262 -0.000462950 0.001262158 5 6 0.001041729 0.004185112 -0.003889221 6 6 -0.000642456 -0.000649083 -0.000186985 7 1 -0.000410598 0.004159293 -0.001010283 8 1 -0.000022587 -0.000786453 -0.003634655 9 6 -0.000340611 -0.003431351 -0.006060106 10 1 -0.011570926 0.000237365 -0.000765648 11 6 -0.000013664 -0.000332849 0.000359394 12 1 -0.002070630 0.004033592 -0.000016913 13 1 -0.003156322 -0.001954397 0.001541928 14 1 -0.000459670 -0.000893628 -0.003816885 15 6 0.000329450 0.000586115 0.001303310 16 1 -0.002051775 0.001349167 0.002674870 17 1 0.000851656 0.003430082 -0.001559669 18 1 0.003066226 -0.000325427 0.002331889 19 8 0.002513881 0.007005553 0.013793525 20 8 0.008125712 -0.015879400 -0.007262401 21 8 -0.009829592 0.003168122 0.005265778 22 1 0.009535533 -0.002731508 0.005073244 ------------------------------------------------------------------- Cartesian Forces: Max 0.015879400 RMS 0.004382559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017857742 RMS 0.003489704 Search for a local minimum. Step number 1 out of a maximum of 112 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 0.00288 0.00381 0.00574 0.00603 Eigenvalues --- 0.00841 0.00893 0.01632 0.01967 0.03586 Eigenvalues --- 0.04064 0.05260 0.05386 0.05615 0.05680 Eigenvalues --- 0.05699 0.05738 0.06941 0.07238 0.07275 Eigenvalues --- 0.09976 0.13251 0.15959 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16760 Eigenvalues --- 0.21227 0.21976 0.23197 0.25000 0.27135 Eigenvalues --- 0.28866 0.29506 0.30901 0.32897 0.32983 Eigenvalues --- 0.33061 0.34019 0.34066 0.34167 0.34185 Eigenvalues --- 0.34202 0.34203 0.34249 0.34257 0.34420 Eigenvalues --- 0.36917 0.37944 0.49254 0.50436 0.51939 RFO step: Lambda=-3.57335061D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04386791 RMS(Int)= 0.00100774 Iteration 2 RMS(Cart)= 0.00128508 RMS(Int)= 0.00000769 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07219 -0.00382 0.00000 -0.01110 -0.01110 2.06109 R2 2.06628 -0.00362 0.00000 -0.01042 -0.01042 2.05586 R3 2.06990 -0.00384 0.00000 -0.01110 -0.01110 2.05880 R4 2.88958 -0.00666 0.00000 -0.02231 -0.02231 2.86728 R5 2.94069 -0.00774 0.00000 -0.02814 -0.02814 2.91256 R6 2.90282 -0.00723 0.00000 -0.02475 -0.02475 2.87807 R7 2.75971 -0.01038 0.00000 -0.02785 -0.02785 2.73186 R8 2.09233 -0.00428 0.00000 -0.01288 -0.01288 2.07945 R9 2.07299 -0.00364 0.00000 -0.01059 -0.01059 2.06240 R10 2.86201 -0.00698 0.00000 -0.02233 -0.02233 2.83969 R11 2.82382 -0.00603 0.00000 -0.01810 -0.01810 2.80572 R12 2.60626 -0.01035 0.00000 -0.02086 -0.02086 2.58540 R13 1.86128 -0.01157 0.00000 -0.02278 -0.02278 1.83849 R14 2.08945 -0.00447 0.00000 -0.01339 -0.01339 2.07606 R15 2.07019 -0.00398 0.00000 -0.01151 -0.01151 2.05868 R16 2.07050 -0.00390 0.00000 -0.01131 -0.01131 2.05919 R17 2.06899 -0.00350 0.00000 -0.01012 -0.01012 2.05887 R18 2.06989 -0.00382 0.00000 -0.01106 -0.01106 2.05883 R19 2.06912 -0.00381 0.00000 -0.01102 -0.01102 2.05809 R20 2.74447 -0.01786 0.00000 -0.04662 -0.04662 2.69785 R21 1.84658 -0.01108 0.00000 -0.02119 -0.02119 1.82539 A1 1.89457 0.00055 0.00000 0.00258 0.00257 1.89714 A2 1.89404 0.00060 0.00000 0.00364 0.00363 1.89767 A3 1.92009 -0.00066 0.00000 -0.00450 -0.00451 1.91558 A4 1.89514 0.00068 0.00000 0.00501 0.00501 1.90015 A5 1.93031 -0.00059 0.00000 -0.00357 -0.00357 1.92673 A6 1.92884 -0.00053 0.00000 -0.00281 -0.00282 1.92603 A7 1.94541 -0.00029 0.00000 -0.00391 -0.00391 1.94150 A8 1.93387 0.00034 0.00000 0.00319 0.00317 1.93704 A9 1.91957 0.00017 0.00000 0.00282 0.00280 1.92237 A10 1.95514 -0.00021 0.00000 -0.00261 -0.00260 1.95254 A11 1.92187 -0.00018 0.00000 -0.00309 -0.00308 1.91878 A12 1.78150 0.00022 0.00000 0.00436 0.00435 1.78585 A13 1.87511 0.00070 0.00000 0.00378 0.00378 1.87888 A14 1.91371 0.00036 0.00000 -0.00046 -0.00049 1.91321 A15 2.03507 -0.00216 0.00000 -0.01161 -0.01163 2.02344 A16 1.84011 0.00008 0.00000 0.00749 0.00748 1.84759 A17 1.91361 0.00055 0.00000 0.00193 0.00193 1.91554 A18 1.87680 0.00067 0.00000 0.00075 0.00072 1.87752 A19 2.07133 -0.00071 0.00000 -0.00219 -0.00219 2.06914 A20 2.07547 -0.00039 0.00000 -0.00104 -0.00104 2.07443 A21 1.96291 0.00110 0.00000 0.00579 0.00579 1.96870 A22 1.94591 -0.00079 0.00000 -0.00486 -0.00486 1.94105 A23 1.93391 -0.00049 0.00000 -0.00273 -0.00273 1.93117 A24 1.93824 -0.00057 0.00000 -0.00373 -0.00374 1.93450 A25 1.87111 0.00076 0.00000 0.00511 0.00511 1.87622 A26 1.87473 0.00063 0.00000 0.00334 0.00333 1.87806 A27 1.89737 0.00057 0.00000 0.00351 0.00350 1.90087 A28 1.95845 -0.00112 0.00000 -0.00722 -0.00723 1.95121 A29 1.90702 -0.00047 0.00000 -0.00284 -0.00285 1.90417 A30 1.92515 -0.00052 0.00000 -0.00289 -0.00290 1.92225 A31 1.88193 0.00074 0.00000 0.00392 0.00390 1.88584 A32 1.89914 0.00088 0.00000 0.00527 0.00526 1.90440 A33 1.89049 0.00059 0.00000 0.00433 0.00432 1.89481 A34 1.92089 -0.00407 0.00000 -0.01604 -0.01604 1.90485 A35 1.76361 -0.00108 0.00000 -0.00663 -0.00663 1.75698 A36 1.88140 -0.00214 0.00000 -0.01308 -0.01308 1.86832 D1 -0.98681 0.00000 0.00000 -0.00155 -0.00155 -0.98836 D2 1.20317 -0.00024 0.00000 -0.00548 -0.00548 1.19768 D3 -3.12351 0.00031 0.00000 0.00308 0.00308 -3.12043 D4 1.10598 -0.00012 0.00000 -0.00350 -0.00350 1.10249 D5 -2.98723 -0.00036 0.00000 -0.00743 -0.00743 -2.99466 D6 -1.03072 0.00019 0.00000 0.00113 0.00113 -1.02959 D7 -3.07802 0.00001 0.00000 -0.00140 -0.00140 -3.07941 D8 -0.88804 -0.00023 0.00000 -0.00533 -0.00533 -0.89337 D9 1.06846 0.00032 0.00000 0.00323 0.00323 1.07170 D10 1.58258 0.00026 0.00000 -0.01041 -0.01040 1.57218 D11 -0.40875 -0.00039 0.00000 -0.02099 -0.02098 -0.42973 D12 -2.54586 0.00002 0.00000 -0.01301 -0.01302 -2.55888 D13 -0.59554 0.00020 0.00000 -0.00964 -0.00963 -0.60517 D14 -2.58687 -0.00045 0.00000 -0.02022 -0.02021 -2.60709 D15 1.55920 -0.00004 0.00000 -0.01224 -0.01225 1.54695 D16 -2.56522 0.00016 0.00000 -0.01164 -0.01163 -2.57685 D17 1.72663 -0.00049 0.00000 -0.02222 -0.02221 1.70442 D18 -0.41048 -0.00008 0.00000 -0.01425 -0.01425 -0.42473 D19 -3.07096 0.00027 0.00000 0.00392 0.00392 -3.06704 D20 -0.98464 0.00018 0.00000 0.00236 0.00237 -0.98227 D21 1.09169 0.00029 0.00000 0.00416 0.00416 1.09586 D22 -0.88646 -0.00001 0.00000 -0.00074 -0.00074 -0.88720 D23 1.19986 -0.00010 0.00000 -0.00230 -0.00230 1.19756 D24 -3.00699 0.00001 0.00000 -0.00050 -0.00051 -3.00750 D25 1.16894 -0.00019 0.00000 -0.00306 -0.00307 1.16588 D26 -3.02792 -0.00029 0.00000 -0.00462 -0.00462 -3.03254 D27 -0.95159 -0.00018 0.00000 -0.00282 -0.00283 -0.95442 D28 1.08432 0.00038 0.00000 0.05115 0.05114 1.13546 D29 -1.06625 0.00074 0.00000 0.05626 0.05626 -1.00999 D30 3.13787 0.00095 0.00000 0.05831 0.05832 -3.08700 D31 3.12421 -0.00034 0.00000 -0.01045 -0.01044 3.11376 D32 -0.66128 0.00004 0.00000 -0.00416 -0.00416 -0.66544 D33 -1.02421 -0.00055 0.00000 -0.01239 -0.01238 -1.03659 D34 1.47348 -0.00017 0.00000 -0.00609 -0.00609 1.46739 D35 0.96798 0.00018 0.00000 -0.00219 -0.00220 0.96578 D36 -2.81752 0.00056 0.00000 0.00410 0.00409 -2.81342 D37 1.27737 -0.00011 0.00000 0.00253 0.00253 1.27990 D38 -2.92326 0.00000 0.00000 0.00396 0.00397 -2.91929 D39 -0.81265 0.00001 0.00000 0.00405 0.00405 -0.80860 D40 -1.25937 0.00000 0.00000 -0.00122 -0.00122 -1.26059 D41 0.82318 0.00011 0.00000 0.00022 0.00022 0.82340 D42 2.93379 0.00012 0.00000 0.00030 0.00030 2.93409 D43 0.75431 0.00007 0.00000 -0.00354 -0.00354 0.75077 D44 -2.99370 -0.00016 0.00000 -0.00021 -0.00021 -2.99391 D45 1.43158 -0.00089 0.00000 -0.09271 -0.09271 1.33887 Item Value Threshold Converged? Maximum Force 0.017858 0.000450 NO RMS Force 0.003490 0.000300 NO Maximum Displacement 0.258803 0.001800 NO RMS Displacement 0.043375 0.001200 NO Predicted change in Energy=-1.840642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.159622 -0.112678 1.123350 2 1 0 -2.201894 -0.961899 1.806446 3 1 0 -1.978934 0.791142 1.701292 4 1 0 -3.120693 -0.021770 0.618353 5 6 0 -1.049369 -0.323671 0.110921 6 6 0 0.307597 -0.543293 0.807975 7 1 0 0.424301 -1.624188 0.978024 8 1 0 0.288946 -0.085822 1.798666 9 6 0 1.511950 -0.010052 0.084590 10 1 0 0.373010 1.794855 0.075110 11 6 0 2.845179 -0.158035 0.720991 12 1 0 3.193962 -1.198821 0.675726 13 1 0 3.584899 0.457823 0.210754 14 1 0 2.807928 0.131708 1.770780 15 6 0 -1.388918 -1.462631 -0.841464 16 1 0 -0.568982 -1.674986 -1.526762 17 1 0 -1.587278 -2.364140 -0.262747 18 1 0 -2.280248 -1.216966 -1.417061 19 8 0 -0.967263 0.810634 -0.781540 20 8 0 -0.578327 1.964928 -0.036899 21 8 0 1.561294 -0.110580 -1.278952 22 1 0 0.687175 0.129790 -1.612431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090680 0.000000 3 H 1.087913 1.770289 0.000000 4 H 1.089469 1.771892 1.771213 0.000000 5 C 1.517298 2.147197 2.153179 2.153838 0.000000 6 C 2.524295 2.733079 2.794093 3.472912 1.541258 7 H 2.997072 2.832280 3.483170 3.906929 2.148236 8 H 2.540130 2.640427 2.433480 3.608723 2.167059 9 C 3.817067 4.202789 3.929619 4.663306 2.580582 10 H 3.339419 4.150585 3.030437 3.975073 2.551979 11 C 5.021154 5.224688 5.013381 5.968311 3.945520 12 H 5.480962 5.518145 5.636540 6.423676 4.369296 13 H 5.844469 6.168372 5.769665 6.735066 4.700759 14 H 5.015520 5.127920 4.832569 6.041539 4.223889 15 C 2.505365 2.814799 3.448655 2.684436 1.523011 16 H 3.463240 3.779572 4.300009 3.721004 2.176885 17 H 2.705166 2.574022 3.737198 2.935030 2.143010 18 H 2.772668 3.234532 3.721211 2.505544 2.155868 19 O 2.429575 3.371033 2.681103 2.699974 1.445640 20 O 2.857118 3.821022 2.522059 3.292408 2.341242 21 O 4.429026 4.940243 4.714675 5.052589 2.965251 22 H 3.955697 4.607301 4.304216 4.415793 2.488202 6 7 8 9 10 6 C 0.000000 7 H 1.100396 0.000000 8 H 1.091374 1.748813 0.000000 9 C 1.502697 2.141645 2.107020 0.000000 10 H 2.451185 3.536629 2.552383 2.134236 0.000000 11 C 2.568134 2.841888 2.775055 1.484724 3.215985 12 H 2.962821 2.818394 3.307398 2.142844 4.156995 13 H 3.478449 3.861716 3.698691 2.128835 3.481706 14 H 2.763019 3.064851 2.528511 2.131405 3.401496 15 C 2.538503 2.573791 3.417765 3.373811 3.815196 16 H 2.738634 2.695022 3.784171 3.114280 3.936133 17 H 2.837690 2.476589 3.600052 3.907377 4.610220 18 H 3.478730 3.635498 4.268623 4.253512 4.282221 19 O 2.446415 3.310721 3.006519 2.751400 1.870527 20 O 2.791030 3.862264 2.885660 2.878291 0.972889 21 O 2.472703 2.945794 3.330347 1.368133 2.622248 22 H 2.540764 3.139426 3.441026 1.892007 2.391430 11 12 13 14 15 11 C 0.000000 12 H 1.098606 0.000000 13 H 1.089406 1.764511 0.000000 14 H 1.089676 1.765919 1.773052 0.000000 15 C 4.697959 4.834693 5.434534 5.194156 0.000000 16 H 4.360049 4.386050 4.982224 5.053854 1.089505 17 H 5.047903 5.009886 5.910930 5.448149 1.089486 18 H 5.653548 5.860637 6.313053 6.153924 1.089097 19 O 4.210776 4.845341 4.672397 4.607314 2.312817 20 O 4.098995 4.974666 4.434540 4.253836 3.612831 21 O 2.377054 2.769592 2.576292 3.303583 3.274628 22 H 3.191345 3.644839 3.439246 3.992958 2.727701 16 17 18 19 20 16 H 0.000000 17 H 1.763404 0.000000 18 H 1.774894 1.768801 0.000000 19 O 2.625317 3.276089 2.497795 0.000000 20 O 3.933033 4.450823 3.863396 1.427640 0.000000 21 O 2.654590 4.003088 4.000076 2.736723 3.229304 22 H 2.200564 3.635171 3.264585 1.972585 2.729749 21 22 21 O 0.000000 22 H 0.965956 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 6 0 -2.166340 -0.014933 1.118593 2 1 0 -2.220688 -0.819214 1.853278 3 1 0 -1.976940 0.921144 1.639595 4 1 0 -3.124681 0.055208 0.605166 5 6 0 -1.055427 -0.301558 0.125663 6 6 0 0.296669 -0.492672 0.840357 7 1 0 0.400203 -1.562077 1.078106 8 1 0 0.280225 0.026067 1.800428 9 6 0 1.509450 -0.019564 0.089739 10 1 0 0.391700 1.794143 -0.036999 11 6 0 2.838839 -0.142707 0.739327 12 1 0 3.175586 -1.188214 0.760580 13 1 0 3.587311 0.431507 0.194465 14 1 0 2.801651 0.212553 1.768794 15 6 0 -1.405237 -1.493906 -0.754963 16 1 0 -0.585671 -1.758098 -1.422448 17 1 0 -1.615941 -2.355111 -0.121789 18 1 0 -2.291810 -1.274538 -1.348255 19 8 0 -0.957256 0.773675 -0.835645 20 8 0 -0.557227 1.967762 -0.163122 21 8 0 1.561932 -0.205762 -1.264648 22 1 0 0.691740 0.023272 -1.615901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3239503 1.1712528 1.1022111 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 519.0024683384 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 = 518.9877430689 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.47D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-b06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999499 0.030761 0.001075 0.007383 Ang= 3.63 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 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) = -462.034921391 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, 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 6 -0.000673596 -0.000206482 0.000384589 2 1 -0.000171596 0.000124724 0.000137186 3 1 -0.000125851 0.000011769 0.000120136 4 1 -0.000107814 -0.000020146 0.000187777 5 6 -0.000776530 0.000890562 -0.003405228 6 6 -0.000039649 -0.001015627 0.001211549 7 1 0.000057967 0.000238804 0.000130185 8 1 0.000225238 -0.000213811 0.000006077 9 6 0.002205319 -0.001964961 -0.002719987 10 1 0.002145966 0.002172287 0.000602815 11 6 0.000527446 0.000490986 0.000727607 12 1 -0.000093763 0.000071889 -0.000021359 13 1 0.000092368 -0.000040667 0.000107666 14 1 0.000110613 -0.000077271 -0.000025599 15 6 -0.000200321 -0.001345946 0.000586523 16 1 -0.000338302 -0.000355521 -0.000000541 17 1 -0.000113736 -0.000168145 -0.000429486 18 1 -0.000012750 -0.000137979 -0.000101351 19 8 0.000045707 0.003103371 0.005181882 20 8 -0.002900016 -0.002186301 -0.003654671 21 8 -0.000581763 0.000438262 0.002355708 22 1 0.000725066 0.000190204 -0.001381477 ------------------------------------------------------------------- Cartesian Forces: Max 0.005181882 RMS 0.001335073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008228880 RMS 0.001390867 Search for a local minimum. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.44D-03 DEPred=-1.84D-03 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 5.0454D-01 5.2139D-01 Trust test= 7.83D-01 RLast= 1.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00288 0.00381 0.00572 0.00641 Eigenvalues --- 0.00841 0.01008 0.01619 0.01969 0.03670 Eigenvalues --- 0.04058 0.05324 0.05444 0.05647 0.05724 Eigenvalues --- 0.05734 0.05750 0.06961 0.07284 0.07314 Eigenvalues --- 0.09864 0.13166 0.15551 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16424 0.16753 Eigenvalues --- 0.21190 0.21585 0.23059 0.24229 0.27579 Eigenvalues --- 0.29141 0.30028 0.31349 0.32888 0.33015 Eigenvalues --- 0.33381 0.34031 0.34089 0.34173 0.34192 Eigenvalues --- 0.34202 0.34234 0.34251 0.34392 0.35199 Eigenvalues --- 0.36771 0.39158 0.48562 0.51363 0.51915 RFO step: Lambda=-1.28121987D-03 EMin= 2.26145398D-03 Quartic linear search produced a step of -0.17457. Iteration 1 RMS(Cart)= 0.08303730 RMS(Int)= 0.00309675 Iteration 2 RMS(Cart)= 0.00353495 RMS(Int)= 0.00002474 Iteration 3 RMS(Cart)= 0.00001323 RMS(Int)= 0.00002356 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06109 0.00000 0.00194 -0.00620 -0.00426 2.05683 R2 2.05586 0.00005 0.00182 -0.00568 -0.00386 2.05199 R3 2.05880 0.00000 0.00194 -0.00618 -0.00425 2.05455 R4 2.86728 0.00133 0.00389 -0.00874 -0.00485 2.86243 R5 2.91256 0.00328 0.00491 -0.00579 -0.00088 2.91167 R6 2.87807 0.00161 0.00432 -0.00923 -0.00491 2.87316 R7 2.73186 0.00107 0.00486 -0.01314 -0.00828 2.72358 R8 2.07945 -0.00021 0.00225 -0.00771 -0.00546 2.07399 R9 2.06240 -0.00009 0.00185 -0.00612 -0.00427 2.05812 R10 2.83969 0.00255 0.00390 -0.00568 -0.00178 2.83791 R11 2.80572 0.00086 0.00316 -0.00795 -0.00479 2.80093 R12 2.58540 -0.00101 0.00364 -0.01329 -0.00965 2.57575 R13 1.83849 0.00179 0.00398 -0.00975 -0.00577 1.83272 R14 2.07606 -0.00010 0.00234 -0.00771 -0.00538 2.07069 R15 2.05868 -0.00001 0.00201 -0.00644 -0.00443 2.05425 R16 2.05919 -0.00005 0.00197 -0.00643 -0.00446 2.05473 R17 2.05887 -0.00019 0.00177 -0.00610 -0.00433 2.05454 R18 2.05883 -0.00007 0.00193 -0.00633 -0.00440 2.05443 R19 2.05809 0.00003 0.00192 -0.00607 -0.00415 2.05395 R20 2.69785 -0.00181 0.00814 -0.02991 -0.02177 2.67608 R21 1.82539 -0.00013 0.00370 -0.01198 -0.00829 1.81711 A1 1.89714 -0.00023 -0.00045 0.00013 -0.00032 1.89682 A2 1.89767 -0.00024 -0.00063 0.00087 0.00024 1.89791 A3 1.91558 0.00027 0.00079 -0.00119 -0.00040 1.91518 A4 1.90015 -0.00018 -0.00087 0.00197 0.00110 1.90125 A5 1.92673 0.00013 0.00062 -0.00137 -0.00075 1.92598 A6 1.92603 0.00023 0.00049 -0.00035 0.00014 1.92617 A7 1.94150 0.00004 0.00068 -0.00602 -0.00541 1.93610 A8 1.93704 0.00010 -0.00055 -0.00602 -0.00664 1.93040 A9 1.92237 -0.00132 -0.00049 -0.00548 -0.00593 1.91645 A10 1.95254 -0.00107 0.00045 -0.00813 -0.00780 1.94474 A11 1.91878 0.00178 0.00054 0.01776 0.01833 1.93711 A12 1.78585 0.00051 -0.00076 0.00942 0.00866 1.79451 A13 1.87888 -0.00120 -0.00066 -0.00260 -0.00323 1.87565 A14 1.91321 -0.00139 0.00009 -0.00289 -0.00284 1.91038 A15 2.02344 0.00503 0.00203 0.01416 0.01618 2.03963 A16 1.84759 0.00049 -0.00131 -0.00082 -0.00215 1.84545 A17 1.91554 -0.00195 -0.00034 -0.00819 -0.00852 1.90703 A18 1.87752 -0.00133 -0.00013 -0.00090 -0.00105 1.87646 A19 2.06914 -0.00138 0.00038 -0.00446 -0.00411 2.06504 A20 2.07443 0.00199 0.00018 0.00893 0.00911 2.08353 A21 1.96870 -0.00057 -0.00101 0.00285 0.00181 1.97051 A22 1.94105 -0.00019 0.00085 -0.00390 -0.00305 1.93800 A23 1.93117 0.00021 0.00048 -0.00032 0.00016 1.93133 A24 1.93450 0.00016 0.00065 -0.00123 -0.00057 1.93393 A25 1.87622 -0.00003 -0.00089 0.00264 0.00174 1.87796 A26 1.87806 -0.00004 -0.00058 0.00138 0.00079 1.87885 A27 1.90087 -0.00012 -0.00061 0.00168 0.00107 1.90194 A28 1.95121 0.00051 0.00126 -0.00131 -0.00004 1.95117 A29 1.90417 0.00054 0.00050 0.00117 0.00167 1.90584 A30 1.92225 0.00002 0.00051 -0.00168 -0.00118 1.92108 A31 1.88584 -0.00049 -0.00068 0.00002 -0.00066 1.88517 A32 1.90440 -0.00029 -0.00092 0.00145 0.00053 1.90493 A33 1.89481 -0.00033 -0.00075 0.00044 -0.00031 1.89450 A34 1.90485 0.00823 0.00280 0.01810 0.02090 1.92575 A35 1.75698 0.00435 0.00116 0.01856 0.01971 1.77669 A36 1.86832 0.00273 0.00228 0.00659 0.00888 1.87720 D1 -0.98836 0.00091 0.00027 0.01250 0.01277 -0.97558 D2 1.19768 -0.00037 0.00096 -0.00709 -0.00614 1.19155 D3 -3.12043 -0.00046 -0.00054 -0.00218 -0.00272 -3.12315 D4 1.10249 0.00089 0.00061 0.01105 0.01166 1.11414 D5 -2.99466 -0.00040 0.00130 -0.00854 -0.00725 -3.00191 D6 -1.02959 -0.00048 -0.00020 -0.00364 -0.00383 -1.03342 D7 -3.07941 0.00090 0.00024 0.01240 0.01264 -3.06677 D8 -0.89337 -0.00039 0.00093 -0.00719 -0.00627 -0.89964 D9 1.07170 -0.00047 -0.00056 -0.00229 -0.00285 1.06885 D10 1.57218 -0.00064 0.00182 -0.09388 -0.09205 1.48013 D11 -0.42973 0.00014 0.00366 -0.09003 -0.08635 -0.51608 D12 -2.55888 -0.00063 0.00227 -0.09679 -0.09450 -2.65338 D13 -0.60517 -0.00001 0.00168 -0.07530 -0.07364 -0.67882 D14 -2.60709 0.00078 0.00353 -0.07145 -0.06794 -2.67503 D15 1.54695 0.00000 0.00214 -0.07820 -0.07609 1.47086 D16 -2.57685 -0.00107 0.00203 -0.09265 -0.09061 -2.66747 D17 1.70442 -0.00028 0.00388 -0.08879 -0.08491 1.61951 D18 -0.42473 -0.00106 0.00249 -0.09555 -0.09306 -0.51779 D19 -3.06704 -0.00017 -0.00069 0.01101 0.01030 -3.05673 D20 -0.98227 -0.00011 -0.00041 0.01098 0.01054 -0.97173 D21 1.09586 -0.00017 -0.00073 0.01122 0.01047 1.10633 D22 -0.88720 -0.00084 0.00013 -0.00752 -0.00736 -0.89456 D23 1.19756 -0.00078 0.00040 -0.00755 -0.00712 1.19044 D24 -3.00750 -0.00083 0.00009 -0.00730 -0.00719 -3.01469 D25 1.16588 0.00104 0.00054 0.01491 0.01544 1.18132 D26 -3.03254 0.00110 0.00081 0.01488 0.01568 -3.01686 D27 -0.95442 0.00105 0.00049 0.01512 0.01561 -0.93881 D28 1.13546 -0.00109 -0.00893 -0.06090 -0.06982 1.06564 D29 -1.00999 -0.00145 -0.00982 -0.06159 -0.07133 -1.08132 D30 -3.08700 -0.00129 -0.01018 -0.06526 -0.07552 3.12066 D31 3.11376 -0.00012 0.00182 -0.03600 -0.03416 3.07961 D32 -0.66544 -0.00025 0.00073 -0.02285 -0.02210 -0.68754 D33 -1.03659 0.00039 0.00216 -0.03567 -0.03353 -1.07013 D34 1.46739 0.00026 0.00106 -0.02252 -0.02147 1.44592 D35 0.96578 -0.00076 0.00038 -0.04133 -0.04096 0.92482 D36 -2.81342 -0.00088 -0.00071 -0.02818 -0.02890 -2.84232 D37 1.27990 0.00040 -0.00044 0.00920 0.00875 1.28865 D38 -2.91929 0.00038 -0.00069 0.00976 0.00906 -2.91023 D39 -0.80860 0.00047 -0.00071 0.01085 0.01014 -0.79847 D40 -1.26059 -0.00040 0.00021 -0.00552 -0.00529 -1.26589 D41 0.82340 -0.00042 -0.00004 -0.00496 -0.00499 0.81841 D42 2.93409 -0.00033 -0.00005 -0.00387 -0.00391 2.93018 D43 0.75077 0.00065 0.00062 0.01020 0.01079 0.76156 D44 -2.99391 0.00018 0.00004 0.01993 0.01999 -2.97391 D45 1.33887 0.00171 0.01618 0.11791 0.13410 1.47297 Item Value Threshold Converged? Maximum Force 0.008229 0.000450 NO RMS Force 0.001391 0.000300 NO Maximum Displacement 0.400911 0.001800 NO RMS Displacement 0.083677 0.001200 NO Predicted change in Energy=-7.962744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.149004 -0.139313 1.135128 2 1 0 -2.167150 -1.005489 1.793977 3 1 0 -1.983422 0.750536 1.735013 4 1 0 -3.113477 -0.056641 0.640143 5 6 0 -1.043400 -0.298105 0.111974 6 6 0 0.316149 -0.523252 0.801157 7 1 0 0.402213 -1.595782 1.017472 8 1 0 0.318687 -0.025423 1.769829 9 6 0 1.538163 -0.068444 0.056107 10 1 0 0.235583 2.007008 0.065998 11 6 0 2.855951 -0.195949 0.722485 12 1 0 3.183224 -1.241326 0.750248 13 1 0 3.612976 0.371351 0.186961 14 1 0 2.806219 0.161295 1.748233 15 6 0 -1.368370 -1.424188 -0.856519 16 1 0 -0.549832 -1.611415 -1.547154 17 1 0 -1.550039 -2.337262 -0.295088 18 1 0 -2.264159 -1.182400 -1.422612 19 8 0 -1.001943 0.859370 -0.745788 20 8 0 -0.732622 2.024576 0.012602 21 8 0 1.605880 -0.252224 -1.292775 22 1 0 0.753087 -0.005575 -1.662270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088426 0.000000 3 H 1.085868 1.766594 0.000000 4 H 1.087223 1.768383 1.768417 0.000000 5 C 1.514734 2.142974 2.148848 2.149997 0.000000 6 C 2.517126 2.717539 2.789740 3.464965 1.540791 7 H 2.940043 2.748278 3.422181 3.856346 2.143289 8 H 2.550551 2.672170 2.429615 3.613435 2.162896 9 C 3.842461 4.198522 3.986354 4.688175 2.592360 10 H 3.381714 4.223053 3.047675 3.975487 2.636562 11 C 5.022256 5.199518 5.033942 5.971620 3.948176 12 H 5.458500 5.456326 5.624190 6.408123 4.377375 13 H 5.861758 6.155326 5.818927 6.755273 4.704852 14 H 5.002049 5.108608 4.825769 6.026455 4.208083 15 C 2.495387 2.799730 3.438569 2.674992 1.520411 16 H 3.452402 3.761120 4.290294 3.711316 2.172809 17 H 2.689844 2.553163 3.720703 2.918943 2.140221 18 H 2.764656 3.222910 3.712903 2.498726 2.151089 19 O 2.418877 3.359437 2.670117 2.686719 1.441258 20 O 2.819329 3.796374 2.480802 3.223933 2.345486 21 O 4.472876 4.932667 4.801679 5.103602 2.999018 22 H 4.033045 4.633924 4.427383 4.500448 2.541826 6 7 8 9 10 6 C 0.000000 7 H 1.097506 0.000000 8 H 1.089112 1.743286 0.000000 9 C 1.501755 2.132455 2.103763 0.000000 10 H 2.636127 3.730036 2.653436 2.450370 0.000000 11 C 2.562013 2.840313 2.750221 1.482188 3.485731 12 H 2.956069 2.816216 3.274682 2.136284 4.439421 13 H 3.470824 3.855951 3.676308 2.124945 3.754569 14 H 2.750638 3.066036 2.494624 2.126979 3.583956 15 C 2.529265 2.583845 3.420586 3.334496 3.898309 16 H 2.729211 2.735680 3.777840 3.051381 4.038827 17 H 2.824012 2.466555 3.619478 3.848098 4.710787 18 H 3.469526 3.637916 4.266306 4.229084 4.317058 19 O 2.458058 3.332944 2.975778 2.820641 1.872843 20 O 2.865862 3.924870 2.897515 3.088542 0.969836 21 O 2.474149 2.931076 3.329842 1.363027 2.971213 22 H 2.554873 3.135744 3.459538 1.890268 2.702815 11 12 13 14 15 11 C 0.000000 12 H 1.095761 0.000000 13 H 1.087061 1.761450 0.000000 14 H 1.087316 1.762230 1.769901 0.000000 15 C 4.674047 4.830336 5.396908 5.169689 0.000000 16 H 4.330608 4.398947 4.926204 5.026446 1.087214 17 H 5.003341 4.969666 5.850272 5.421710 1.087158 18 H 5.638266 5.865046 6.288527 6.129315 1.086903 19 O 4.260618 4.915961 4.733462 4.605383 2.315420 20 O 4.279313 5.152096 4.652717 4.359774 3.612966 21 O 2.372154 2.764105 2.570388 3.295382 3.226451 22 H 3.185174 3.640452 3.426469 3.984310 2.676244 16 17 18 19 20 16 H 0.000000 17 H 1.759243 0.000000 18 H 1.771575 1.764931 0.000000 19 O 2.636546 3.274446 2.494014 0.000000 20 O 3.960642 4.448424 3.832771 1.416119 0.000000 21 O 2.561095 3.911852 3.982372 2.887140 3.515170 22 H 2.071129 3.551104 3.247480 2.160602 3.022257 21 22 21 O 0.000000 22 H 0.961571 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 6 0 -2.148583 -0.034270 1.125903 2 1 0 -2.134673 -0.771689 1.926335 3 1 0 -2.032304 0.953720 1.561178 4 1 0 -3.109503 -0.085988 0.619929 5 6 0 -1.023883 -0.316191 0.151228 6 6 0 0.335832 -0.351595 0.875077 7 1 0 0.469068 -1.364340 1.276468 8 1 0 0.302859 0.307547 1.741455 9 6 0 1.544661 0.024154 0.067109 10 1 0 0.146689 2.004188 -0.292690 11 6 0 2.858400 0.078773 0.751206 12 1 0 3.233690 -0.928644 0.963249 13 1 0 3.594879 0.579417 0.127784 14 1 0 2.779051 0.607131 1.698200 15 6 0 -1.283670 -1.608649 -0.606209 16 1 0 -0.448594 -1.874182 -1.249774 17 1 0 -1.429669 -2.417100 0.105832 18 1 0 -2.182505 -1.513023 -1.209791 19 8 0 -1.025571 0.674018 -0.896011 20 8 0 -0.820527 1.965517 -0.352520 21 8 0 1.637985 -0.389280 -1.228346 22 1 0 0.779374 -0.252412 -1.639045 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2825290 1.1489880 1.0742649 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 515.9515987412 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 = 515.9369132361 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-b06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998073 0.055269 0.000000 -0.028210 Ang= 7.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 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) = -462.034348208 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, 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 6 -0.000469301 -0.000731547 0.001569869 2 1 -0.000391030 -0.000980854 0.001140359 3 1 -0.000255007 0.000968500 0.000948054 4 1 -0.001433035 0.000180885 -0.000487731 5 6 0.000302852 0.000743614 0.000028134 6 6 0.000656616 0.001790410 -0.000823063 7 1 -0.000731114 -0.002065908 0.000841957 8 1 0.000241529 0.000716253 0.001342881 9 6 -0.001316834 0.002387478 0.002720075 10 1 -0.000108104 -0.000099043 -0.000387600 11 6 -0.000261878 0.000317122 -0.000095765 12 1 0.001166253 -0.001839433 0.000286408 13 1 0.001407776 0.000712165 -0.000604267 14 1 0.000160632 0.000372106 0.001403490 15 6 -0.000444528 0.000075977 -0.001045258 16 1 0.000019052 -0.001519294 -0.001117816 17 1 -0.000025688 -0.001199533 0.000455000 18 1 -0.001186315 0.000054330 -0.001018057 19 8 0.000997793 -0.002468754 -0.002692564 20 8 0.002869615 0.000731307 0.001222990 21 8 -0.000802306 0.000674184 -0.001779509 22 1 -0.000396978 0.001180036 -0.001907587 ------------------------------------------------------------------- Cartesian Forces: Max 0.002869615 RMS 0.001172349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004000135 RMS 0.001492181 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 5.73D-04 DEPred=-7.96D-04 R=-7.20D-01 Trust test=-7.20D-01 RLast= 3.31D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69026. Iteration 1 RMS(Cart)= 0.05767459 RMS(Int)= 0.00145054 Iteration 2 RMS(Cart)= 0.00166115 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05683 0.00148 0.00294 0.00000 0.00294 2.05977 R2 2.05199 0.00128 0.00267 0.00000 0.00267 2.05466 R3 2.05455 0.00151 0.00293 0.00000 0.00293 2.05748 R4 2.86243 0.00395 0.00334 0.00000 0.00334 2.86578 R5 2.91167 0.00010 0.00061 0.00000 0.00061 2.91228 R6 2.87316 0.00400 0.00339 0.00000 0.00339 2.87655 R7 2.72358 -0.00026 0.00572 0.00000 0.00572 2.72930 R8 2.07399 0.00213 0.00377 0.00000 0.00377 2.07776 R9 2.05812 0.00152 0.00295 0.00000 0.00295 2.06107 R10 2.83791 0.00111 0.00123 0.00000 0.00123 2.83913 R11 2.80093 0.00268 0.00331 0.00000 0.00331 2.80424 R12 2.57575 0.00334 0.00666 0.00000 0.00666 2.58241 R13 1.83272 -0.00013 0.00398 0.00000 0.00398 1.83671 R14 2.07069 0.00211 0.00371 0.00000 0.00371 2.07440 R15 2.05425 0.00165 0.00306 0.00000 0.00306 2.05731 R16 2.05473 0.00144 0.00308 0.00000 0.00308 2.05781 R17 2.05454 0.00098 0.00299 0.00000 0.00299 2.05753 R18 2.05443 0.00125 0.00304 0.00000 0.00304 2.05747 R19 2.05395 0.00152 0.00286 0.00000 0.00286 2.05681 R20 2.67608 0.00150 0.01503 0.00000 0.01503 2.69111 R21 1.81711 0.00139 0.00572 0.00000 0.00572 1.82283 A1 1.89682 -0.00051 0.00022 0.00000 0.00022 1.89704 A2 1.89791 -0.00034 -0.00016 0.00000 -0.00016 1.89775 A3 1.91518 0.00055 0.00027 0.00000 0.00027 1.91546 A4 1.90125 -0.00040 -0.00076 0.00000 -0.00076 1.90049 A5 1.92598 0.00059 0.00052 0.00000 0.00052 1.92650 A6 1.92617 0.00008 -0.00010 0.00000 -0.00010 1.92607 A7 1.93610 -0.00076 0.00373 0.00000 0.00375 1.93984 A8 1.93040 -0.00193 0.00458 0.00000 0.00460 1.93500 A9 1.91645 0.00310 0.00409 0.00000 0.00408 1.92053 A10 1.94474 0.00324 0.00538 0.00000 0.00541 1.95015 A11 1.93711 -0.00305 -0.01265 0.00000 -0.01266 1.92445 A12 1.79451 -0.00058 -0.00598 0.00000 -0.00598 1.78853 A13 1.87565 -0.00091 0.00223 0.00000 0.00223 1.87788 A14 1.91038 0.00171 0.00196 0.00000 0.00197 1.91234 A15 2.03963 -0.00211 -0.01117 0.00000 -0.01117 2.02846 A16 1.84545 -0.00032 0.00148 0.00000 0.00149 1.84693 A17 1.90703 0.00302 0.00588 0.00000 0.00588 1.91291 A18 1.87646 -0.00121 0.00073 0.00000 0.00073 1.87720 A19 2.06504 -0.00049 0.00283 0.00000 0.00284 2.06788 A20 2.08353 0.00070 -0.00629 0.00000 -0.00629 2.07725 A21 1.97051 0.00014 -0.00125 0.00000 -0.00125 1.96926 A22 1.93800 0.00075 0.00210 0.00000 0.00210 1.94010 A23 1.93133 0.00031 -0.00011 0.00000 -0.00011 1.93122 A24 1.93393 0.00013 0.00040 0.00000 0.00040 1.93433 A25 1.87796 -0.00053 -0.00120 0.00000 -0.00120 1.87676 A26 1.87885 -0.00043 -0.00055 0.00000 -0.00055 1.87831 A27 1.90194 -0.00028 -0.00074 0.00000 -0.00074 1.90120 A28 1.95117 0.00220 0.00003 0.00000 0.00003 1.95120 A29 1.90584 -0.00021 -0.00115 0.00000 -0.00115 1.90468 A30 1.92108 0.00012 0.00081 0.00000 0.00081 1.92189 A31 1.88517 -0.00105 0.00046 0.00000 0.00046 1.88563 A32 1.90493 -0.00098 -0.00037 0.00000 -0.00037 1.90457 A33 1.89450 -0.00017 0.00022 0.00000 0.00022 1.89472 A34 1.92575 -0.00119 -0.01443 0.00000 -0.01443 1.91133 A35 1.77669 -0.00053 -0.01361 0.00000 -0.01361 1.76308 A36 1.87720 0.00246 -0.00613 0.00000 -0.00613 1.87107 D1 -0.97558 -0.00153 -0.00881 0.00000 -0.00881 -0.98440 D2 1.19155 0.00071 0.00424 0.00000 0.00424 1.19578 D3 -3.12315 0.00070 0.00187 0.00000 0.00187 -3.12127 D4 1.11414 -0.00144 -0.00805 0.00000 -0.00805 1.10610 D5 -3.00191 0.00080 0.00500 0.00000 0.00501 -2.99690 D6 -1.03342 0.00079 0.00264 0.00000 0.00264 -1.03077 D7 -3.06677 -0.00151 -0.00873 0.00000 -0.00873 -3.07550 D8 -0.89964 0.00073 0.00433 0.00000 0.00433 -0.89531 D9 1.06885 0.00072 0.00196 0.00000 0.00196 1.07081 D10 1.48013 -0.00001 0.06354 0.00000 0.06354 1.54366 D11 -0.51608 -0.00001 0.05961 0.00000 0.05960 -0.45648 D12 -2.65338 0.00177 0.06523 0.00000 0.06523 -2.58816 D13 -0.67882 0.00070 0.05083 0.00000 0.05084 -0.62798 D14 -2.67503 0.00070 0.04690 0.00000 0.04690 -2.62813 D15 1.47086 0.00248 0.05252 0.00000 0.05252 1.52339 D16 -2.66747 0.00131 0.06255 0.00000 0.06255 -2.60492 D17 1.61951 0.00131 0.05861 0.00000 0.05861 1.67812 D18 -0.51779 0.00309 0.06423 0.00000 0.06423 -0.45355 D19 -3.05673 0.00099 -0.00711 0.00000 -0.00711 -3.06384 D20 -0.97173 0.00092 -0.00728 0.00000 -0.00727 -0.97900 D21 1.10633 0.00066 -0.00723 0.00000 -0.00722 1.09910 D22 -0.89456 0.00093 0.00508 0.00000 0.00507 -0.88949 D23 1.19044 0.00086 0.00491 0.00000 0.00491 1.19535 D24 -3.01469 0.00060 0.00496 0.00000 0.00496 -3.00973 D25 1.18132 -0.00143 -0.01066 0.00000 -0.01066 1.17066 D26 -3.01686 -0.00150 -0.01082 0.00000 -0.01082 -3.02769 D27 -0.93881 -0.00176 -0.01078 0.00000 -0.01078 -0.94958 D28 1.06564 0.00241 0.04819 0.00000 0.04819 1.11383 D29 -1.08132 0.00329 0.04924 0.00000 0.04922 -1.03210 D30 3.12066 0.00127 0.05213 0.00000 0.05215 -3.11038 D31 3.07961 0.00076 0.02358 0.00000 0.02357 3.10318 D32 -0.68754 0.00138 0.01525 0.00000 0.01525 -0.67229 D33 -1.07013 0.00046 0.02315 0.00000 0.02315 -1.04697 D34 1.44592 0.00109 0.01482 0.00000 0.01482 1.46074 D35 0.92482 0.00098 0.02827 0.00000 0.02827 0.95310 D36 -2.84232 0.00160 0.01995 0.00000 0.01995 -2.82237 D37 1.28865 0.00042 -0.00604 0.00000 -0.00604 1.28261 D38 -2.91023 0.00044 -0.00625 0.00000 -0.00625 -2.91649 D39 -0.79847 0.00039 -0.00700 0.00000 -0.00699 -0.80546 D40 -1.26589 -0.00038 0.00365 0.00000 0.00365 -1.26224 D41 0.81841 -0.00035 0.00344 0.00000 0.00344 0.82185 D42 2.93018 -0.00041 0.00270 0.00000 0.00270 2.93287 D43 0.76156 0.00085 -0.00745 0.00000 -0.00744 0.75412 D44 -2.97391 0.00122 -0.01380 0.00000 -0.01381 -2.98772 D45 1.47297 0.00048 -0.09256 0.00000 -0.09256 1.38040 Item Value Threshold Converged? Maximum Force 0.004000 0.000450 NO RMS Force 0.001492 0.000300 NO Maximum Displacement 0.274994 0.001800 NO RMS Displacement 0.057770 0.001200 NO Predicted change in Energy=-6.038936D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.156672 -0.121196 1.127238 2 1 0 -2.191363 -0.975778 1.802921 3 1 0 -1.980809 0.778436 1.711972 4 1 0 -3.118850 -0.032942 0.625391 5 6 0 -1.047733 -0.315934 0.111307 6 6 0 0.310059 -0.537062 0.805952 7 1 0 0.417278 -1.615671 0.990363 8 1 0 0.297820 -0.066910 1.790013 9 6 0 1.520164 -0.027882 0.075470 10 1 0 0.332982 1.861487 0.071644 11 6 0 2.848500 -0.169907 0.721555 12 1 0 3.190685 -1.212689 0.698901 13 1 0 3.593761 0.431104 0.203292 14 1 0 2.807053 0.140812 1.764406 15 6 0 -1.382625 -1.451027 -0.846045 16 1 0 -0.563072 -1.655519 -1.533062 17 1 0 -1.575695 -2.356190 -0.272624 18 1 0 -2.275393 -1.206663 -1.418673 19 8 0 -0.978376 0.825763 -0.770549 20 8 0 -0.626617 1.984681 -0.021447 21 8 0 1.575596 -0.154173 -1.284104 22 1 0 0.708019 0.088607 -1.628801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089982 0.000000 3 H 1.087280 1.769144 0.000000 4 H 1.088773 1.770805 1.770348 0.000000 5 C 1.516504 2.145889 2.151837 2.152648 0.000000 6 C 2.522089 2.728284 2.792755 3.470470 1.541113 7 H 2.979498 2.806193 3.464576 3.891329 2.146699 8 H 2.542980 2.649950 2.431635 3.609866 2.165775 9 C 3.825447 4.202145 3.947796 4.671497 2.584251 10 H 3.353161 4.173693 3.036001 3.976260 2.578587 11 C 5.021822 5.217183 5.020209 5.969697 3.946436 12 H 5.474400 5.499220 5.633403 6.419302 4.371913 13 H 5.850315 6.164883 5.785549 6.741858 4.702126 14 H 5.011307 5.121760 4.830418 6.036877 4.219091 15 C 2.502288 2.810149 3.445544 2.681523 1.522205 16 H 3.459900 3.773878 4.297017 3.718021 2.175622 17 H 2.700434 2.567580 3.732106 2.930058 2.142146 18 H 2.770198 3.230949 3.718646 2.503445 2.154387 19 O 2.426254 3.367438 2.677689 2.695858 1.444283 20 O 2.845217 3.813275 2.508705 3.271151 2.342604 21 O 4.443589 4.939103 4.742809 5.069388 2.975768 22 H 3.980731 4.616930 4.343549 4.443094 2.504854 6 7 8 9 10 6 C 0.000000 7 H 1.099501 0.000000 8 H 1.090673 1.747103 0.000000 9 C 1.502405 2.138799 2.106017 0.000000 10 H 2.508540 3.597469 2.583166 2.231397 0.000000 11 C 2.566244 2.841361 2.767342 1.483939 3.297996 12 H 2.960732 2.817646 3.297272 2.140812 4.243875 13 H 3.476095 3.859898 3.691738 2.127630 3.563145 14 H 2.759189 3.065191 2.517947 2.130034 3.456471 15 C 2.535666 2.576655 3.418841 3.361653 3.841641 16 H 2.735743 2.707462 3.782544 3.094583 3.968290 17 H 2.833483 2.472943 3.606290 3.889284 4.642238 18 H 3.475901 3.636100 4.268036 4.245967 4.293974 19 O 2.450044 3.318022 2.997002 2.772573 1.871276 20 O 2.814452 3.882785 2.888771 2.944227 0.971943 21 O 2.473160 2.941238 3.330244 1.366551 2.728558 22 H 2.545163 3.138330 3.446845 1.891478 2.485009 11 12 13 14 15 11 C 0.000000 12 H 1.097725 0.000000 13 H 1.088680 1.763564 0.000000 14 H 1.088945 1.764777 1.772077 0.000000 15 C 4.690528 4.833096 5.422908 5.186695 0.000000 16 H 4.350766 4.389583 4.964693 5.045576 1.088796 17 H 5.034057 4.996982 5.892264 5.439944 1.088765 18 H 5.648869 5.861925 6.305554 6.146457 1.088417 19 O 4.226430 4.867817 4.691328 4.607020 2.313631 20 O 4.155808 5.031289 4.502854 4.287099 3.613253 21 O 2.375541 2.767901 2.574467 3.301047 3.259570 22 H 3.189461 3.643514 3.435312 3.990303 2.711821 16 17 18 19 20 16 H 0.000000 17 H 1.762115 0.000000 18 H 1.773866 1.767602 0.000000 19 O 2.628814 3.275599 2.496613 0.000000 20 O 3.942090 4.450506 3.854268 1.424072 0.000000 21 O 2.624866 3.975250 3.994492 2.783305 3.319449 22 H 2.160281 3.609931 3.259237 2.030745 2.821336 21 22 21 O 0.000000 22 H 0.964598 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 6 0 -2.162098 -0.016304 1.119324 2 1 0 -2.195636 -0.797872 1.878328 3 1 0 -1.995297 0.939343 1.610338 4 1 0 -3.121745 0.013937 0.605914 5 6 0 -1.045859 -0.306003 0.134506 6 6 0 0.309036 -0.446139 0.855375 7 1 0 0.421750 -1.499626 1.149250 8 1 0 0.287959 0.121659 1.786358 9 6 0 1.520393 -0.005854 0.083375 10 1 0 0.321692 1.865293 -0.119252 11 6 0 2.845641 -0.072441 0.747722 12 1 0 3.194346 -1.109790 0.833230 13 1 0 3.590325 0.477679 0.174974 14 1 0 2.795980 0.342544 1.753268 15 6 0 -1.367983 -1.534884 -0.704062 16 1 0 -0.543049 -1.802746 -1.362250 17 1 0 -1.558965 -2.378245 -0.042490 18 1 0 -2.258752 -1.356089 -1.303408 19 8 0 -0.978170 0.740426 -0.858650 20 8 0 -0.638064 1.971921 -0.229581 21 8 0 1.584825 -0.269524 -1.255949 22 1 0 0.717877 -0.068930 -1.628255 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3086935 1.1645513 1.0937049 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 517.9803175446 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 = 517.9655851312 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.46D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "c5t-oh-avtz-15-b06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 0.019218 0.000286 -0.008617 Ang= 2.41 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999157 -0.036087 0.000351 0.019590 Ang= -4.71 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 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) = -462.035129957 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, 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 6 -0.000606268 -0.000379971 0.000756189 2 1 -0.000250696 -0.000208973 0.000458070 3 1 -0.000163871 0.000311954 0.000369874 4 1 -0.000514919 0.000040426 -0.000027774 5 6 -0.000418297 0.000909287 -0.002347030 6 6 0.000204210 -0.000065349 0.000570028 7 1 -0.000177888 -0.000490809 0.000335633 8 1 0.000225275 0.000062670 0.000423211 9 6 0.000902376 -0.000432756 -0.000938470 10 1 0.001175301 0.001378719 0.000193949 11 6 0.000272417 0.000437385 0.000449004 12 1 0.000311379 -0.000521577 0.000044604 13 1 0.000498721 0.000205907 -0.000100519 14 1 0.000122561 0.000040893 0.000417466 15 6 -0.000261524 -0.000906481 0.000068404 16 1 -0.000192842 -0.000712422 -0.000350723 17 1 -0.000094668 -0.000477946 -0.000151096 18 1 -0.000376887 -0.000076072 -0.000387781 19 8 0.000389764 0.001268229 0.002766910 20 8 -0.000459337 -0.001639873 -0.002166887 21 8 -0.000992222 0.000680549 0.001012581 22 1 0.000407415 0.000576211 -0.001395645 ------------------------------------------------------------------- Cartesian Forces: Max 0.002766910 RMS 0.000778622 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 0.004680469 RMS 0.000861136 Search for a local minimum. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.00350 0.00381 0.00553 0.00649 Eigenvalues --- 0.00841 0.01540 0.01884 0.01990 0.03674 Eigenvalues --- 0.04367 0.05328 0.05448 0.05647 0.05706 Eigenvalues --- 0.05726 0.05733 0.07286 0.07319 0.07687 Eigenvalues --- 0.09927 0.13245 0.14751 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16091 0.16706 0.17971 Eigenvalues --- 0.21194 0.22345 0.23566 0.24739 0.28306 Eigenvalues --- 0.29108 0.30264 0.31107 0.32883 0.33016 Eigenvalues --- 0.33386 0.34032 0.34090 0.34173 0.34193 Eigenvalues --- 0.34204 0.34234 0.34254 0.34391 0.35221 Eigenvalues --- 0.36768 0.39582 0.48630 0.51449 0.52186 RFO step: Lambda=-9.92443213D-04 EMin= 2.87568260D-03 Quartic linear search produced a step of 0.01289. Iteration 1 RMS(Cart)= 0.08092655 RMS(Int)= 0.00527522 Iteration 2 RMS(Cart)= 0.00743725 RMS(Int)= 0.00011335 Iteration 3 RMS(Cart)= 0.00013501 RMS(Int)= 0.00004282 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05977 0.00046 -0.00002 -0.00344 -0.00346 2.05631 R2 2.05466 0.00043 -0.00002 -0.00315 -0.00316 2.05150 R3 2.05748 0.00047 -0.00002 -0.00340 -0.00342 2.05407 R4 2.86578 0.00214 -0.00002 -0.00014 -0.00015 2.86562 R5 2.91228 0.00186 0.00000 0.00105 0.00105 2.91333 R6 2.87655 0.00234 -0.00002 0.00021 0.00019 2.87674 R7 2.72930 0.00036 -0.00003 -0.00934 -0.00938 2.71992 R8 2.07776 0.00052 -0.00002 -0.00430 -0.00432 2.07344 R9 2.06107 0.00041 -0.00002 -0.00350 -0.00352 2.05756 R10 2.83913 0.00181 -0.00001 0.00056 0.00055 2.83968 R11 2.80424 0.00141 -0.00002 -0.00220 -0.00222 2.80202 R12 2.58241 0.00024 -0.00004 -0.00946 -0.00950 2.57291 R13 1.83671 0.00100 -0.00002 -0.00586 -0.00589 1.83082 R14 2.07440 0.00059 -0.00002 -0.00413 -0.00416 2.07024 R15 2.05731 0.00050 -0.00002 -0.00349 -0.00351 2.05379 R16 2.05781 0.00040 -0.00002 -0.00376 -0.00378 2.05403 R17 2.05753 0.00021 -0.00002 -0.00402 -0.00404 2.05348 R18 2.05747 0.00033 -0.00002 -0.00387 -0.00389 2.05358 R19 2.05681 0.00050 -0.00002 -0.00325 -0.00326 2.05355 R20 2.69111 -0.00107 -0.00009 -0.02507 -0.02516 2.66595 R21 1.82283 0.00028 -0.00003 -0.00861 -0.00865 1.81418 A1 1.89704 -0.00032 0.00000 -0.00154 -0.00154 1.89550 A2 1.89775 -0.00028 0.00000 -0.00085 -0.00085 1.89690 A3 1.91546 0.00037 0.00000 0.00122 0.00122 1.91667 A4 1.90049 -0.00025 0.00000 0.00001 0.00002 1.90051 A5 1.92650 0.00028 0.00000 0.00053 0.00052 1.92703 A6 1.92607 0.00017 0.00000 0.00057 0.00057 1.92664 A7 1.93984 -0.00020 -0.00002 -0.00745 -0.00755 1.93229 A8 1.93500 -0.00067 -0.00003 -0.00984 -0.00993 1.92507 A9 1.92053 0.00042 -0.00002 0.00030 0.00034 1.92087 A10 1.95015 0.00054 -0.00003 -0.00359 -0.00377 1.94638 A11 1.92445 -0.00019 0.00007 0.01255 0.01263 1.93708 A12 1.78853 0.00014 0.00003 0.00963 0.00967 1.79820 A13 1.87788 -0.00091 -0.00001 -0.00421 -0.00427 1.87360 A14 1.91234 0.00003 -0.00001 -0.00235 -0.00233 1.91001 A15 2.02846 0.00165 0.00006 0.01685 0.01690 2.04536 A16 1.84693 0.00009 -0.00001 -0.00330 -0.00333 1.84361 A17 1.91291 0.00017 -0.00003 0.00049 0.00043 1.91333 A18 1.87720 -0.00114 0.00000 -0.00915 -0.00915 1.86805 A19 2.06788 -0.00097 -0.00002 -0.00333 -0.00355 2.06433 A20 2.07725 0.00124 0.00004 0.01552 0.01544 2.09269 A21 1.96926 -0.00008 0.00001 0.00595 0.00577 1.97504 A22 1.94010 0.00011 -0.00001 -0.00227 -0.00229 1.93782 A23 1.93122 0.00026 0.00000 0.00123 0.00123 1.93246 A24 1.93433 0.00014 0.00000 -0.00020 -0.00021 1.93412 A25 1.87676 -0.00019 0.00001 0.00088 0.00088 1.87764 A26 1.87831 -0.00016 0.00000 -0.00007 -0.00007 1.87824 A27 1.90120 -0.00017 0.00000 0.00047 0.00048 1.90168 A28 1.95120 0.00100 0.00000 0.00512 0.00511 1.95631 A29 1.90468 0.00031 0.00001 0.00203 0.00203 1.90672 A30 1.92189 0.00006 0.00000 -0.00095 -0.00096 1.92093 A31 1.88563 -0.00065 0.00000 -0.00355 -0.00356 1.88207 A32 1.90457 -0.00049 0.00000 -0.00098 -0.00098 1.90359 A33 1.89472 -0.00028 0.00000 -0.00190 -0.00190 1.89282 A34 1.91133 0.00468 0.00008 0.02872 0.02880 1.94013 A35 1.76308 0.00247 0.00008 0.02643 0.02651 1.78960 A36 1.87107 0.00242 0.00004 0.01798 0.01801 1.88908 D1 -0.98440 -0.00004 0.00005 0.01177 0.01180 -0.97260 D2 1.19578 0.00002 -0.00002 -0.00563 -0.00564 1.19015 D3 -3.12127 0.00005 -0.00001 0.00069 0.00069 -3.12059 D4 1.10610 -0.00003 0.00005 0.01097 0.01099 1.11709 D5 -2.99690 0.00003 -0.00003 -0.00644 -0.00645 -3.00335 D6 -1.03077 0.00006 -0.00002 -0.00011 -0.00012 -1.03090 D7 -3.07550 -0.00005 0.00005 0.01169 0.01172 -3.06378 D8 -0.89531 0.00001 -0.00003 -0.00571 -0.00572 -0.90103 D9 1.07081 0.00004 -0.00001 0.00062 0.00061 1.07142 D10 1.54366 -0.00029 -0.00037 0.04566 0.04531 1.58897 D11 -0.45648 0.00007 -0.00034 0.05301 0.05267 -0.40381 D12 -2.58816 0.00037 -0.00038 0.05479 0.05442 -2.53373 D13 -0.62798 0.00034 -0.00029 0.06677 0.06647 -0.56151 D14 -2.62813 0.00070 -0.00027 0.07411 0.07384 -2.55429 D15 1.52339 0.00100 -0.00030 0.07590 0.07559 1.59897 D16 -2.60492 -0.00002 -0.00036 0.04964 0.04928 -2.55564 D17 1.67812 0.00034 -0.00034 0.05698 0.05664 1.73476 D18 -0.45355 0.00064 -0.00037 0.05877 0.05839 -0.39517 D19 -3.06384 0.00027 0.00004 0.01870 0.01872 -3.04512 D20 -0.97900 0.00029 0.00004 0.01880 0.01883 -0.96017 D21 1.09910 0.00017 0.00004 0.01715 0.01718 1.11628 D22 -0.88949 -0.00009 -0.00003 -0.00103 -0.00105 -0.89054 D23 1.19535 -0.00008 -0.00003 -0.00092 -0.00094 1.19441 D24 -3.00973 -0.00019 -0.00003 -0.00257 -0.00259 -3.01232 D25 1.17066 0.00001 0.00006 0.01750 0.01757 1.18823 D26 -3.02769 0.00002 0.00006 0.01761 0.01768 -3.01001 D27 -0.94958 -0.00009 0.00006 0.01596 0.01602 -0.93356 D28 1.11383 0.00044 -0.00028 -0.00031 -0.00058 1.11325 D29 -1.03210 0.00053 -0.00029 0.00043 0.00018 -1.03192 D30 -3.11038 -0.00008 -0.00030 -0.00641 -0.00675 -3.11713 D31 3.10318 0.00023 -0.00014 0.00922 0.00902 3.11220 D32 -0.67229 0.00051 -0.00009 0.04161 0.04152 -0.63077 D33 -1.04697 0.00037 -0.00013 0.01632 0.01617 -1.03080 D34 1.46074 0.00064 -0.00009 0.04872 0.04867 1.50941 D35 0.95310 -0.00005 -0.00016 0.00778 0.00761 0.96071 D36 -2.82237 0.00022 -0.00012 0.04018 0.04011 -2.78226 D37 1.28261 0.00038 0.00003 0.01982 0.01982 1.30243 D38 -2.91649 0.00038 0.00004 0.02025 0.02025 -2.89624 D39 -0.80546 0.00042 0.00004 0.02154 0.02154 -0.78392 D40 -1.26224 -0.00037 -0.00002 -0.01426 -0.01424 -1.27648 D41 0.82185 -0.00037 -0.00002 -0.01384 -0.01381 0.80803 D42 2.93287 -0.00033 -0.00002 -0.01255 -0.01252 2.92035 D43 0.75412 0.00071 0.00004 0.02683 0.02675 0.78087 D44 -2.98772 0.00064 0.00008 0.05405 0.05425 -2.93347 D45 1.38040 0.00127 0.00054 0.22379 0.22433 1.60473 Item Value Threshold Converged? Maximum Force 0.004680 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.488224 0.001800 NO RMS Displacement 0.084725 0.001200 NO Predicted change in Energy=-5.470211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139301 -0.123857 1.141080 2 1 0 -2.165282 -0.970020 1.824753 3 1 0 -1.950748 0.778719 1.714094 4 1 0 -3.108706 -0.037359 0.657071 5 6 0 -1.049363 -0.331383 0.107396 6 6 0 0.312579 -0.565909 0.790661 7 1 0 0.425910 -1.648124 0.931548 8 1 0 0.293383 -0.140056 1.792557 9 6 0 1.529932 -0.016355 0.102086 10 1 0 0.335017 1.984113 -0.186713 11 6 0 2.848143 -0.194963 0.757075 12 1 0 3.196949 -1.229205 0.662983 13 1 0 3.595697 0.446642 0.298069 14 1 0 2.787169 0.036439 1.817353 15 6 0 -1.413879 -1.481625 -0.820763 16 1 0 -0.610277 -1.718711 -1.512744 17 1 0 -1.615750 -2.369904 -0.228191 18 1 0 -2.308317 -1.235007 -1.386497 19 8 0 -0.991772 0.798153 -0.782816 20 8 0 -0.629077 1.973314 -0.091666 21 8 0 1.602108 -0.023800 -1.257504 22 1 0 0.760296 0.280244 -1.604712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088153 0.000000 3 H 1.085606 1.765320 0.000000 4 H 1.086965 1.767311 1.767526 0.000000 5 C 1.516422 2.145332 2.150884 2.151625 0.000000 6 C 2.515934 2.715225 2.789875 3.464449 1.541668 7 H 2.991254 2.823458 3.485748 3.894022 2.142302 8 H 2.518459 2.595171 2.426196 3.588048 2.163178 9 C 3.815015 4.187083 3.917377 4.671768 2.598467 10 H 3.511242 4.361696 3.207922 4.081366 2.713767 11 C 5.002711 5.184119 4.989318 5.959773 3.953637 12 H 5.470461 5.492760 5.624533 6.417307 4.375605 13 H 5.824633 6.125895 5.733974 6.731432 4.713625 14 H 4.975254 5.053691 4.796822 6.009413 4.216423 15 C 2.493712 2.797339 3.438442 2.672516 1.522304 16 H 3.453152 3.757322 4.294940 3.711764 2.177689 17 H 2.682115 2.544847 3.714636 2.907469 2.142190 18 H 2.766201 3.225338 3.714379 2.500231 2.152491 19 O 2.422458 3.361991 2.674804 2.693096 1.439322 20 O 2.863314 3.833511 2.536660 3.279020 2.351148 21 O 4.445375 4.958717 4.700768 5.085032 2.997975 22 H 4.013769 4.677970 4.314246 4.492852 2.565204 6 7 8 9 10 6 C 0.000000 7 H 1.097215 0.000000 8 H 1.088813 1.741599 0.000000 9 C 1.502696 2.137649 2.098106 0.000000 10 H 2.731003 3.801567 2.903676 2.347998 0.000000 11 C 2.562775 2.830077 2.757179 1.482766 3.457587 12 H 2.962406 2.815365 3.300436 2.136483 4.386120 13 H 3.470846 3.851869 3.671919 2.126068 3.637426 14 H 2.746000 3.032812 2.500147 2.127340 3.717898 15 C 2.532959 2.546201 3.397645 3.415361 3.933446 16 H 2.736109 2.655792 3.772767 3.175876 4.045102 17 H 2.830355 2.456488 3.563767 3.942536 4.771234 18 H 3.472291 3.608322 4.251370 4.293384 4.334678 19 O 2.457200 3.306529 3.027277 2.793826 1.876755 20 O 2.848311 3.908296 2.977845 2.942387 0.968828 21 O 2.480272 2.968808 3.321016 1.361524 2.604578 22 H 2.579582 3.203597 3.454866 1.895645 2.257157 11 12 13 14 15 11 C 0.000000 12 H 1.095526 0.000000 13 H 1.086821 1.760860 0.000000 14 H 1.086947 1.761348 1.769240 0.000000 15 C 4.723337 4.850253 5.483234 5.187772 0.000000 16 H 4.408465 4.412298 5.065375 5.070774 1.086657 17 H 5.062357 5.025679 5.947189 5.418527 1.086707 18 H 5.680288 5.874381 6.365775 6.151846 1.086690 19 O 4.254703 4.872977 4.726177 4.649891 2.318837 20 O 4.184836 5.046197 4.509029 4.366530 3.617196 21 O 2.374959 2.772145 2.572065 3.295868 3.378191 22 H 3.187941 3.654881 3.418737 3.984745 2.906166 16 17 18 19 20 16 H 0.000000 17 H 1.756446 0.000000 18 H 1.770098 1.763324 0.000000 19 O 2.648196 3.276209 2.496290 0.000000 20 O 3.956118 4.455974 3.845745 1.410758 0.000000 21 O 2.798664 4.113186 4.095740 2.762091 3.213383 22 H 2.425439 3.816240 3.429284 2.003369 2.661983 21 22 21 O 0.000000 22 H 0.960023 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 6 0 -2.136088 -0.282137 1.116263 2 1 0 -2.169028 -1.227601 1.653933 3 1 0 -1.934802 0.513548 1.826833 4 1 0 -3.106402 -0.107948 0.658396 5 6 0 -1.052849 -0.331031 0.056198 6 6 0 0.309080 -0.687785 0.684381 7 1 0 0.410502 -1.779676 0.647376 8 1 0 0.298890 -0.429783 1.742136 9 6 0 1.529862 -0.046958 0.086781 10 1 0 0.356918 1.986551 0.133008 11 6 0 2.848594 -0.343486 0.696382 12 1 0 3.185066 -1.352476 0.433890 13 1 0 3.601612 0.355990 0.343001 14 1 0 2.794626 -0.286369 1.780485 15 6 0 -1.434392 -1.311641 -1.043910 16 1 0 -0.636412 -1.442021 -1.769894 17 1 0 -1.644066 -2.282010 -0.601923 18 1 0 -2.328232 -0.967014 -1.556917 19 8 0 -0.985880 0.927183 -0.639547 20 8 0 -0.606840 1.970818 0.230737 21 8 0 1.596390 0.165303 -1.256449 22 1 0 0.756727 0.530607 -1.544828 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3003898 1.1625898 1.0835588 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 517.4038808735 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 = 517.3892307222 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.42D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-b06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991298 -0.131471 -0.003302 0.005752 Ang= -15.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 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) = -462.033530711 A.U. after 15 cycles NFock= 15 Conv=0.19D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, 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 6 -0.000535590 0.000767448 0.000153156 2 1 -0.000059382 -0.001080591 0.001054542 3 1 0.000164045 0.001511020 0.001115691 4 1 -0.001734528 0.000225264 -0.000574842 5 6 0.001968968 -0.001187249 0.002664268 6 6 0.001333445 0.001863398 -0.000768253 7 1 0.000223714 -0.002102206 0.000477712 8 1 0.000137614 0.000821521 0.001482895 9 6 -0.001112152 0.001286055 0.004941317 10 1 -0.000192856 -0.001313957 0.002782604 11 6 -0.000907423 -0.000170771 -0.000658644 12 1 0.001393240 -0.002053353 0.000110108 13 1 0.001459079 0.000936940 -0.000638111 14 1 -0.000000456 0.000304892 0.001681229 15 6 0.000384086 0.001218182 -0.001302531 16 1 0.001802909 0.000526026 -0.001425958 17 1 -0.000381973 -0.001068930 0.001219451 18 1 -0.001420275 0.000100019 -0.001198059 19 8 -0.000355513 -0.003016048 -0.007917120 20 8 -0.000743710 0.005580965 0.003780386 21 8 0.004306708 -0.000817192 -0.004492186 22 1 -0.005729951 -0.002331432 -0.002487656 ------------------------------------------------------------------- Cartesian Forces: Max 0.007917120 RMS 0.002144124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010101549 RMS 0.002337796 Search for a local minimum. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 1.60D-03 DEPred=-5.47D-04 R=-2.92D+00 Trust test=-2.92D+00 RLast= 3.18D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82467. Iteration 1 RMS(Cart)= 0.06906473 RMS(Int)= 0.00358135 Iteration 2 RMS(Cart)= 0.00407050 RMS(Int)= 0.00001334 Iteration 3 RMS(Cart)= 0.00002007 RMS(Int)= 0.00000619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05631 0.00150 0.00285 0.00000 0.00285 2.05916 R2 2.05150 0.00187 0.00261 0.00000 0.00261 2.05411 R3 2.05407 0.00182 0.00282 0.00000 0.00282 2.05688 R4 2.86562 0.00294 0.00013 0.00000 0.00013 2.86575 R5 2.91333 0.00116 -0.00086 0.00000 -0.00086 2.91247 R6 2.87674 0.00097 -0.00015 0.00000 -0.00015 2.87658 R7 2.71992 0.00177 0.00773 0.00000 0.00773 2.72766 R8 2.07344 0.00216 0.00356 0.00000 0.00356 2.07700 R9 2.05756 0.00168 0.00290 0.00000 0.00290 2.06046 R10 2.83968 -0.00081 -0.00045 0.00000 -0.00045 2.83923 R11 2.80202 0.00207 0.00183 0.00000 0.00183 2.80385 R12 2.57291 0.00691 0.00783 0.00000 0.00783 2.58074 R13 1.83082 -0.00048 0.00485 0.00000 0.00485 1.83567 R14 2.07024 0.00237 0.00343 0.00000 0.00343 2.07367 R15 2.05379 0.00183 0.00290 0.00000 0.00290 2.05669 R16 2.05403 0.00171 0.00311 0.00000 0.00311 2.05715 R17 2.05348 0.00213 0.00333 0.00000 0.00333 2.05682 R18 2.05358 0.00161 0.00321 0.00000 0.00321 2.05679 R19 2.05355 0.00182 0.00269 0.00000 0.00269 2.05624 R20 2.66595 0.00653 0.02075 0.00000 0.02075 2.68669 R21 1.81418 0.00519 0.00713 0.00000 0.00713 1.82131 A1 1.89550 -0.00019 0.00127 0.00000 0.00127 1.89677 A2 1.89690 -0.00015 0.00070 0.00000 0.00070 1.89760 A3 1.91667 0.00005 -0.00100 0.00000 -0.00100 1.91567 A4 1.90051 -0.00026 -0.00002 0.00000 -0.00002 1.90050 A5 1.92703 0.00020 -0.00043 0.00000 -0.00043 1.92659 A6 1.92664 0.00034 -0.00047 0.00000 -0.00047 1.92617 A7 1.93229 0.00167 0.00623 0.00000 0.00624 1.93853 A8 1.92507 0.00092 0.00819 0.00000 0.00820 1.93327 A9 1.92087 -0.00123 -0.00028 0.00000 -0.00029 1.92058 A10 1.94638 -0.00132 0.00311 0.00000 0.00313 1.94951 A11 1.93708 -0.00087 -0.01042 0.00000 -0.01042 1.92667 A12 1.79820 0.00071 -0.00797 0.00000 -0.00797 1.79023 A13 1.87360 0.00325 0.00352 0.00000 0.00353 1.87713 A14 1.91001 0.00067 0.00192 0.00000 0.00192 1.91193 A15 2.04536 -0.00663 -0.01394 0.00000 -0.01394 2.03142 A16 1.84361 -0.00087 0.00274 0.00000 0.00275 1.84635 A17 1.91333 -0.00001 -0.00035 0.00000 -0.00035 1.91298 A18 1.86805 0.00401 0.00754 0.00000 0.00754 1.87559 A19 2.06433 0.00354 0.00293 0.00000 0.00296 2.06729 A20 2.09269 -0.00484 -0.01273 0.00000 -0.01272 2.07997 A21 1.97504 0.00088 -0.00476 0.00000 -0.00473 1.97030 A22 1.93782 0.00101 0.00189 0.00000 0.00189 1.93970 A23 1.93246 0.00018 -0.00102 0.00000 -0.00102 1.93144 A24 1.93412 -0.00009 0.00017 0.00000 0.00017 1.93429 A25 1.87764 -0.00055 -0.00073 0.00000 -0.00073 1.87691 A26 1.87824 -0.00042 0.00005 0.00000 0.00005 1.87829 A27 1.90168 -0.00017 -0.00039 0.00000 -0.00039 1.90129 A28 1.95631 -0.00124 -0.00422 0.00000 -0.00422 1.95210 A29 1.90672 -0.00038 -0.00168 0.00000 -0.00168 1.90504 A30 1.92093 0.00081 0.00079 0.00000 0.00079 1.92172 A31 1.88207 0.00085 0.00293 0.00000 0.00293 1.88501 A32 1.90359 0.00002 0.00081 0.00000 0.00081 1.90439 A33 1.89282 -0.00004 0.00156 0.00000 0.00156 1.89438 A34 1.94013 -0.01010 -0.02375 0.00000 -0.02375 1.91638 A35 1.78960 0.00061 -0.02186 0.00000 -0.02186 1.76773 A36 1.88908 0.00109 -0.01485 0.00000 -0.01485 1.87423 D1 -0.97260 -0.00027 -0.00973 0.00000 -0.00973 -0.98233 D2 1.19015 -0.00013 0.00465 0.00000 0.00465 1.19479 D3 -3.12059 0.00054 -0.00057 0.00000 -0.00057 -3.12115 D4 1.11709 -0.00035 -0.00906 0.00000 -0.00906 1.10803 D5 -3.00335 -0.00021 0.00532 0.00000 0.00531 -2.99804 D6 -1.03090 0.00046 0.00010 0.00000 0.00010 -1.03080 D7 -3.06378 -0.00032 -0.00967 0.00000 -0.00966 -3.07344 D8 -0.90103 -0.00019 0.00471 0.00000 0.00471 -0.89632 D9 1.07142 0.00049 -0.00050 0.00000 -0.00050 1.07092 D10 1.58897 0.00007 -0.03737 0.00000 -0.03737 1.55161 D11 -0.40381 -0.00096 -0.04344 0.00000 -0.04344 -0.44725 D12 -2.53373 -0.00203 -0.04488 0.00000 -0.04488 -2.57861 D13 -0.56151 -0.00137 -0.05482 0.00000 -0.05482 -0.61632 D14 -2.55429 -0.00241 -0.06089 0.00000 -0.06089 -2.61518 D15 1.59897 -0.00347 -0.06233 0.00000 -0.06233 1.53664 D16 -2.55564 -0.00094 -0.04064 0.00000 -0.04064 -2.59628 D17 1.73476 -0.00197 -0.04671 0.00000 -0.04671 1.68805 D18 -0.39517 -0.00304 -0.04815 0.00000 -0.04815 -0.44332 D19 -3.04512 -0.00100 -0.01544 0.00000 -0.01543 -3.06056 D20 -0.96017 -0.00097 -0.01553 0.00000 -0.01552 -0.97570 D21 1.11628 -0.00076 -0.01416 0.00000 -0.01416 1.10212 D22 -0.89054 0.00088 0.00086 0.00000 0.00086 -0.88968 D23 1.19441 0.00091 0.00077 0.00000 0.00077 1.19518 D24 -3.01232 0.00112 0.00214 0.00000 0.00213 -3.01019 D25 1.18823 -0.00037 -0.01449 0.00000 -0.01449 1.17374 D26 -3.01001 -0.00034 -0.01458 0.00000 -0.01458 -3.02459 D27 -0.93356 -0.00013 -0.01321 0.00000 -0.01322 -0.94677 D28 1.11325 -0.00331 0.00048 0.00000 0.00048 1.11373 D29 -1.03192 -0.00398 -0.00015 0.00000 -0.00015 -1.03208 D30 -3.11713 -0.00242 0.00557 0.00000 0.00558 -3.11155 D31 3.11220 -0.00128 -0.00744 0.00000 -0.00743 3.10477 D32 -0.63077 -0.00169 -0.03424 0.00000 -0.03424 -0.66501 D33 -1.03080 -0.00187 -0.01334 0.00000 -0.01334 -1.04414 D34 1.50941 -0.00229 -0.04014 0.00000 -0.04014 1.46927 D35 0.96071 -0.00078 -0.00628 0.00000 -0.00627 0.95443 D36 -2.78226 -0.00119 -0.03308 0.00000 -0.03308 -2.81535 D37 1.30243 -0.00117 -0.01634 0.00000 -0.01634 1.28609 D38 -2.89624 -0.00109 -0.01670 0.00000 -0.01669 -2.91293 D39 -0.78392 -0.00125 -0.01776 0.00000 -0.01775 -0.80168 D40 -1.27648 0.00120 0.01175 0.00000 0.01174 -1.26474 D41 0.80803 0.00128 0.01139 0.00000 0.01139 0.81942 D42 2.92035 0.00112 0.01033 0.00000 0.01032 2.93067 D43 0.78087 -0.00387 -0.02206 0.00000 -0.02204 0.75883 D44 -2.93347 -0.00327 -0.04474 0.00000 -0.04476 -2.97823 D45 1.60473 -0.00541 -0.18500 0.00000 -0.18500 1.41973 Item Value Threshold Converged? Maximum Force 0.010102 0.000450 NO RMS Force 0.002338 0.000300 NO Maximum Displacement 0.403236 0.001800 NO RMS Displacement 0.069899 0.001200 NO Predicted change in Energy=-5.770871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.153884 -0.121809 1.129752 2 1 0 -2.187064 -0.974898 1.806879 3 1 0 -1.975821 0.778372 1.712424 4 1 0 -3.117338 -0.033915 0.630986 5 6 0 -1.048210 -0.318790 0.110720 6 6 0 0.310321 -0.542214 0.803398 7 1 0 0.418682 -1.621573 0.980209 8 1 0 0.296805 -0.079747 1.790717 9 6 0 1.521709 -0.025713 0.080113 10 1 0 0.337250 1.883269 0.026671 11 6 0 2.848291 -0.173949 0.727932 12 1 0 3.191663 -1.215586 0.692714 13 1 0 3.593972 0.434564 0.219812 14 1 0 2.803389 0.122982 1.774286 15 6 0 -1.388277 -1.456622 -0.841570 16 1 0 -0.571454 -1.666848 -1.529512 17 1 0 -1.582941 -2.358862 -0.264775 18 1 0 -2.281333 -1.211878 -1.413011 19 8 0 -0.980910 0.820755 -0.772655 20 8 0 -0.627155 1.982716 -0.033710 21 8 0 1.580107 -0.131159 -1.280227 22 1 0 0.716913 0.122252 -1.626032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089661 0.000000 3 H 1.086986 1.768474 0.000000 4 H 1.088456 1.770192 1.769853 0.000000 5 C 1.516490 2.145792 2.151670 2.152469 0.000000 6 C 2.521022 2.726009 2.792261 3.469430 1.541210 7 H 2.981568 2.809178 3.468360 3.891793 2.145933 8 H 2.538605 2.640296 2.430499 3.606029 2.165317 9 C 3.823736 4.199722 3.942551 4.671647 2.586757 10 H 3.382732 4.208375 3.068039 3.996870 2.603003 11 C 5.018558 5.211568 5.014798 5.968060 3.947740 12 H 5.473775 5.498181 5.631924 6.419007 4.372583 13 H 5.845972 6.158388 5.776564 6.740195 4.704179 14 H 5.004987 5.109895 4.824335 6.032144 4.218700 15 C 2.500797 2.807917 3.444313 2.679957 1.522223 16 H 3.458744 3.771007 4.296685 3.716954 2.175987 17 H 2.697236 2.563605 3.729062 2.926113 2.142155 18 H 2.769500 3.229974 3.717899 2.502883 2.154055 19 O 2.425581 3.366477 2.677175 2.695365 1.443413 20 O 2.848433 3.816879 2.513629 3.272558 2.344158 21 O 4.444184 4.943045 4.735803 5.072296 2.979595 22 H 3.986901 4.628358 4.338963 4.451966 2.515250 6 7 8 9 10 6 C 0.000000 7 H 1.099100 0.000000 8 H 1.090347 1.746140 0.000000 9 C 1.502456 2.138601 2.104631 0.000000 10 H 2.546959 3.633151 2.639493 2.247223 0.000000 11 C 2.565658 2.839412 2.765586 1.483733 3.321030 12 H 2.961049 2.817251 3.297869 2.140053 4.265465 13 H 3.475202 3.858546 3.688301 2.127357 3.569634 14 H 2.756899 3.059552 2.514822 2.129562 3.497801 15 C 2.535211 2.571223 3.415292 3.371204 3.858258 16 H 2.735836 2.698355 3.781095 3.108946 3.981303 17 H 2.832957 2.469833 3.599008 3.898895 4.665592 18 H 3.475283 3.631175 4.265253 4.254354 4.302278 19 O 2.451307 3.316076 3.002388 2.776116 1.872272 20 O 2.820441 3.887507 2.904477 2.943528 0.971397 21 O 2.474432 2.946153 3.328694 1.365670 2.703811 22 H 2.551266 3.149978 3.448400 1.892226 2.444739 11 12 13 14 15 11 C 0.000000 12 H 1.097339 0.000000 13 H 1.088354 1.763090 0.000000 14 H 1.088595 1.764176 1.771579 0.000000 15 C 4.696498 4.836111 5.433776 5.187283 0.000000 16 H 4.361130 4.393515 4.982654 5.050557 1.088421 17 H 5.039358 5.002071 5.902414 5.436654 1.088404 18 H 5.654553 5.864109 6.316335 6.147772 1.088114 19 O 4.231309 4.868712 4.697199 4.614619 2.314550 20 O 4.160532 5.033905 4.503217 4.300708 3.613999 21 O 2.375463 2.768680 2.574066 3.300160 3.280331 22 H 3.189303 3.645652 3.432513 3.989428 2.745915 16 17 18 19 20 16 H 0.000000 17 H 1.761122 0.000000 18 H 1.773205 1.766852 0.000000 19 O 2.632234 3.275720 2.496548 0.000000 20 O 3.944597 4.451541 3.852818 1.421737 0.000000 21 O 2.655126 3.999834 4.012020 2.778952 3.300648 22 H 2.206827 3.646680 3.288580 2.024540 2.793445 21 22 21 O 0.000000 22 H 0.963795 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 6 0 -2.157773 -0.065146 1.123181 2 1 0 -2.191446 -0.881584 1.844054 3 1 0 -1.984733 0.864936 1.658480 4 1 0 -3.119333 -0.006495 0.616525 5 6 0 -1.047209 -0.312030 0.120467 6 6 0 0.308975 -0.494639 0.829515 7 1 0 0.419614 -1.562886 1.063239 8 1 0 0.289942 0.019011 1.791107 9 6 0 1.521983 -0.013173 0.085085 10 1 0 0.332400 1.886765 -0.073462 11 6 0 2.846198 -0.123151 0.745254 12 1 0 3.192645 -1.164154 0.766228 13 1 0 3.592329 0.460089 0.208937 14 1 0 2.795993 0.228197 1.774367 15 6 0 -1.380004 -1.499340 -0.772115 16 1 0 -0.559663 -1.742936 -1.444692 17 1 0 -1.574592 -2.370622 -0.149518 18 1 0 -2.271297 -1.287662 -1.359297 19 8 0 -0.979341 0.779737 -0.821276 20 8 0 -0.632014 1.979978 -0.142954 21 8 0 1.586487 -0.189755 -1.267584 22 1 0 0.724068 0.042523 -1.629777 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3073486 1.1636896 1.0924558 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 517.8761365644 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 = 517.8614039955 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.45D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "c5t-oh-avtz-15-b06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999696 -0.024620 -0.000482 0.001155 Ang= -2.83 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994241 0.107031 0.002816 -0.004587 Ang= 12.30 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 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) = -462.035217937 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, 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 6 -0.000586816 -0.000174641 0.000659537 2 1 -0.000210873 -0.000367105 0.000555010 3 1 -0.000106249 0.000519316 0.000496670 4 1 -0.000727492 0.000072149 -0.000125360 5 6 -0.000017813 0.000501901 -0.001473533 6 6 0.000381918 0.000319351 0.000358032 7 1 -0.000096430 -0.000767820 0.000359537 8 1 0.000210851 0.000231755 0.000574541 9 6 0.000526935 0.000026478 -0.000058112 10 1 0.000937151 0.000761844 0.000787102 11 6 0.000081607 0.000327563 0.000278420 12 1 0.000486123 -0.000782056 0.000066266 13 1 0.000667487 0.000316879 -0.000208331 14 1 0.000102297 0.000097791 0.000631248 15 6 -0.000107338 -0.000532253 -0.000169779 16 1 0.000206873 -0.000444046 -0.000538500 17 1 -0.000154356 -0.000583016 0.000089820 18 1 -0.000555550 -0.000044898 -0.000531418 19 8 0.000361289 0.000592688 0.000994288 20 8 -0.000541829 -0.000443924 -0.001286494 21 8 -0.000023830 0.000248560 0.000071083 22 1 -0.000833956 0.000123481 -0.001530027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001530027 RMS 0.000540709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002261497 RMS 0.000631887 Search for a local minimum. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.00381 0.00381 0.00647 0.00841 Eigenvalues --- 0.01086 0.01510 0.01846 0.03226 0.04317 Eigenvalues --- 0.05014 0.05409 0.05545 0.05647 0.05678 Eigenvalues --- 0.05725 0.05762 0.07285 0.07320 0.07575 Eigenvalues --- 0.09956 0.13617 0.14073 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16040 0.16049 0.16731 0.19653 Eigenvalues --- 0.21752 0.23099 0.23696 0.27285 0.28855 Eigenvalues --- 0.29175 0.30371 0.31742 0.32888 0.33012 Eigenvalues --- 0.33371 0.34032 0.34090 0.34173 0.34193 Eigenvalues --- 0.34206 0.34238 0.34264 0.34391 0.35097 Eigenvalues --- 0.36654 0.39627 0.49395 0.51903 0.52196 RFO step: Lambda=-1.91555494D-04 EMin= 2.88007468D-03 Quartic linear search produced a step of 0.00011. Iteration 1 RMS(Cart)= 0.01397677 RMS(Int)= 0.00030923 Iteration 2 RMS(Cart)= 0.00030768 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 0.00064 0.00000 0.00113 0.00113 2.06029 R2 2.05411 0.00068 0.00000 0.00126 0.00126 2.05537 R3 2.05688 0.00071 0.00000 0.00132 0.00132 2.05820 R4 2.86575 0.00226 0.00000 0.00676 0.00676 2.87251 R5 2.91247 0.00155 0.00000 0.00444 0.00444 2.91691 R6 2.87658 0.00205 0.00000 0.00621 0.00621 2.88279 R7 2.72766 0.00045 0.00000 -0.00083 -0.00083 2.72682 R8 2.07700 0.00080 0.00000 0.00157 0.00157 2.07856 R9 2.06046 0.00062 0.00000 0.00109 0.00109 2.06154 R10 2.83923 0.00129 0.00000 0.00326 0.00326 2.84249 R11 2.80385 0.00154 0.00000 0.00373 0.00373 2.80758 R12 2.58074 0.00139 0.00000 0.00112 0.00112 2.58186 R13 1.83567 0.00090 0.00000 0.00024 0.00024 1.83592 R14 2.07367 0.00089 0.00000 0.00181 0.00181 2.07548 R15 2.05669 0.00073 0.00000 0.00137 0.00137 2.05806 R16 2.05715 0.00063 0.00000 0.00106 0.00106 2.05820 R17 2.05682 0.00058 0.00000 0.00090 0.00090 2.05772 R18 2.05679 0.00056 0.00000 0.00084 0.00084 2.05763 R19 2.05624 0.00072 0.00000 0.00139 0.00139 2.05762 R20 2.68669 0.00010 0.00000 -0.00391 -0.00391 2.68278 R21 1.82131 0.00133 0.00000 0.00083 0.00083 1.82214 A1 1.89677 -0.00029 0.00000 -0.00182 -0.00182 1.89495 A2 1.89760 -0.00025 0.00000 -0.00143 -0.00143 1.89617 A3 1.91567 0.00030 0.00000 0.00187 0.00186 1.91753 A4 1.90050 -0.00025 0.00000 -0.00139 -0.00139 1.89910 A5 1.92659 0.00026 0.00000 0.00150 0.00150 1.92810 A6 1.92617 0.00020 0.00000 0.00116 0.00116 1.92733 A7 1.93853 0.00024 0.00000 -0.00018 -0.00018 1.93835 A8 1.93327 -0.00040 0.00000 -0.00229 -0.00229 1.93098 A9 1.92058 0.00020 0.00000 0.00248 0.00248 1.92306 A10 1.94951 0.00017 0.00000 0.00088 0.00088 1.95040 A11 1.92667 -0.00051 0.00000 -0.00410 -0.00410 1.92257 A12 1.79023 0.00029 0.00000 0.00345 0.00345 1.79367 A13 1.87713 -0.00006 0.00000 -0.00074 -0.00075 1.87639 A14 1.91193 0.00029 0.00000 0.00165 0.00165 1.91358 A15 2.03142 -0.00028 0.00000 -0.00023 -0.00023 2.03119 A16 1.84635 -0.00012 0.00000 -0.00118 -0.00118 1.84517 A17 1.91298 0.00025 0.00000 0.00282 0.00282 1.91581 A18 1.87559 -0.00007 0.00000 -0.00239 -0.00239 1.87320 A19 2.06729 -0.00011 0.00000 0.00069 0.00066 2.06794 A20 2.07997 -0.00002 0.00000 0.00323 0.00320 2.08317 A21 1.97030 0.00020 0.00000 0.00357 0.00354 1.97385 A22 1.93970 0.00025 0.00000 0.00114 0.00114 1.94084 A23 1.93144 0.00025 0.00000 0.00163 0.00163 1.93307 A24 1.93429 0.00010 0.00000 0.00040 0.00040 1.93469 A25 1.87691 -0.00025 0.00000 -0.00125 -0.00125 1.87566 A26 1.87829 -0.00021 0.00000 -0.00129 -0.00129 1.87700 A27 1.90129 -0.00017 0.00000 -0.00079 -0.00079 1.90050 A28 1.95210 0.00053 0.00000 0.00388 0.00388 1.95597 A29 1.90504 0.00020 0.00000 0.00112 0.00112 1.90616 A30 1.92172 0.00021 0.00000 0.00098 0.00098 1.92270 A31 1.88501 -0.00035 0.00000 -0.00234 -0.00235 1.88266 A32 1.90439 -0.00037 0.00000 -0.00204 -0.00205 1.90235 A33 1.89438 -0.00024 0.00000 -0.00181 -0.00181 1.89257 A34 1.91638 0.00179 0.00000 0.00892 0.00892 1.92530 A35 1.76773 0.00204 0.00000 0.01431 0.01431 1.78204 A36 1.87423 0.00207 0.00000 0.01388 0.01388 1.88811 D1 -0.98233 -0.00013 0.00000 0.00125 0.00125 -0.98108 D2 1.19479 -0.00003 0.00000 0.00059 0.00059 1.19538 D3 -3.12115 0.00021 0.00000 0.00487 0.00487 -3.11628 D4 1.10803 -0.00013 0.00000 0.00112 0.00112 1.10915 D5 -2.99804 -0.00003 0.00000 0.00046 0.00046 -2.99758 D6 -1.03080 0.00021 0.00000 0.00474 0.00474 -1.02606 D7 -3.07344 -0.00014 0.00000 0.00111 0.00111 -3.07233 D8 -0.89632 -0.00004 0.00000 0.00045 0.00045 -0.89587 D9 1.07092 0.00020 0.00000 0.00473 0.00473 1.07565 D10 1.55161 -0.00018 0.00000 0.00003 0.00003 1.55163 D11 -0.44725 -0.00015 0.00000 0.00098 0.00098 -0.44627 D12 -2.57861 -0.00009 0.00000 0.00300 0.00300 -2.57562 D13 -0.61632 0.00004 0.00000 0.00250 0.00250 -0.61383 D14 -2.61518 0.00006 0.00000 0.00345 0.00345 -2.61173 D15 1.53664 0.00013 0.00000 0.00547 0.00547 1.54211 D16 -2.59628 -0.00011 0.00000 0.00022 0.00022 -2.59606 D17 1.68805 -0.00008 0.00000 0.00116 0.00117 1.68922 D18 -0.44332 -0.00002 0.00000 0.00318 0.00319 -0.44013 D19 -3.06056 0.00004 0.00000 0.00766 0.00766 -3.05289 D20 -0.97570 0.00006 0.00000 0.00790 0.00790 -0.96780 D21 1.10212 0.00002 0.00000 0.00696 0.00696 1.10907 D22 -0.88968 0.00018 0.00000 0.00637 0.00637 -0.88330 D23 1.19518 0.00020 0.00000 0.00661 0.00661 1.20180 D24 -3.01019 0.00016 0.00000 0.00567 0.00567 -3.00452 D25 1.17374 -0.00017 0.00000 0.00394 0.00395 1.17769 D26 -3.02459 -0.00015 0.00000 0.00418 0.00419 -3.02040 D27 -0.94677 -0.00019 0.00000 0.00324 0.00324 -0.94353 D28 1.11373 -0.00022 0.00000 -0.02040 -0.02040 1.09333 D29 -1.03208 -0.00032 0.00000 -0.01908 -0.01908 -1.05116 D30 -3.11155 -0.00044 0.00000 -0.02010 -0.02010 -3.13165 D31 3.10477 0.00000 0.00000 0.00476 0.00476 3.10953 D32 -0.66501 0.00020 0.00000 0.01868 0.01868 -0.64633 D33 -1.04414 -0.00008 0.00000 0.00589 0.00589 -1.03825 D34 1.46927 0.00012 0.00000 0.01981 0.01981 1.48908 D35 0.95443 -0.00013 0.00000 0.00466 0.00465 0.95909 D36 -2.81535 0.00006 0.00000 0.01857 0.01857 -2.79678 D37 1.28609 0.00006 0.00000 0.00827 0.00827 1.29437 D38 -2.91293 0.00007 0.00000 0.00852 0.00852 -2.90441 D39 -0.80168 0.00009 0.00000 0.00888 0.00889 -0.79279 D40 -1.26474 -0.00006 0.00000 -0.00477 -0.00478 -1.26952 D41 0.81942 -0.00005 0.00000 -0.00453 -0.00453 0.81489 D42 2.93067 -0.00003 0.00000 -0.00416 -0.00416 2.92651 D43 0.75883 -0.00008 0.00000 -0.00269 -0.00270 0.75613 D44 -2.97823 0.00000 0.00000 0.00952 0.00954 -2.96869 D45 1.41973 -0.00033 0.00000 -0.03754 -0.03754 1.38220 Item Value Threshold Converged? Maximum Force 0.002261 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.070402 0.001800 NO RMS Displacement 0.014059 0.001200 NO Predicted change in Energy=-9.632838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155427 -0.117054 1.127449 2 1 0 -2.190919 -0.965948 1.810665 3 1 0 -1.978353 0.786480 1.706471 4 1 0 -3.119783 -0.031103 0.628563 5 6 0 -1.046793 -0.320751 0.107622 6 6 0 0.312959 -0.543096 0.803477 7 1 0 0.419081 -1.622707 0.985197 8 1 0 0.300628 -0.077144 1.789808 9 6 0 1.526423 -0.027371 0.079534 10 1 0 0.319344 1.891914 0.063926 11 6 0 2.855259 -0.179420 0.726370 12 1 0 3.201751 -1.220689 0.682127 13 1 0 3.601396 0.434991 0.224497 14 1 0 2.810489 0.107376 1.776132 15 6 0 -1.391155 -1.466106 -0.839344 16 1 0 -0.574533 -1.690702 -1.523731 17 1 0 -1.595503 -2.363282 -0.257184 18 1 0 -2.280671 -1.220648 -1.417358 19 8 0 -0.971541 0.814857 -0.779451 20 8 0 -0.640535 1.987814 -0.051398 21 8 0 1.580593 -0.113775 -1.282916 22 1 0 0.722002 0.147709 -1.635334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090259 0.000000 3 H 1.087655 1.768345 0.000000 4 H 1.089155 1.770336 1.770082 0.000000 5 C 1.520069 2.150734 2.156404 2.156980 0.000000 6 C 2.525747 2.731782 2.798800 3.475119 1.543560 7 H 2.985853 2.815107 3.474494 3.896659 2.148026 8 H 2.544114 2.645413 2.438554 3.612453 2.169017 9 C 3.829124 4.206706 3.948764 4.678534 2.590039 10 H 3.360286 4.185677 3.033043 3.980503 2.600793 11 C 5.027099 5.220941 5.025670 5.977683 3.953332 12 H 5.487775 5.515376 5.649025 6.432712 4.380648 13 H 5.853297 6.166803 5.783890 6.749426 4.710676 14 H 5.013130 5.115398 4.837255 6.041872 4.224434 15 C 2.504462 2.812887 3.449655 2.683681 1.525506 16 H 3.464730 3.775734 4.305966 3.723565 2.181997 17 H 2.697455 2.565748 3.731422 2.923531 2.146182 18 H 2.776626 3.239300 3.725354 2.510960 2.158202 19 O 2.430291 3.371476 2.682217 2.704274 1.442972 20 O 2.848692 3.820429 2.514571 3.268799 2.349427 21 O 4.446090 4.951843 4.734236 5.074852 2.979865 22 H 3.997833 4.647607 4.343686 4.462793 2.527051 6 7 8 9 10 6 C 0.000000 7 H 1.099928 0.000000 8 H 1.090922 1.746481 0.000000 9 C 1.504182 2.142785 2.104777 0.000000 10 H 2.544848 3.634728 2.618436 2.267364 0.000000 11 C 2.569337 2.843419 2.769025 1.485705 3.340677 12 H 2.969676 2.827847 3.309255 2.143327 4.287044 13 H 3.479323 3.865218 3.688841 2.130799 3.594478 14 H 2.758048 3.055748 2.516672 2.132000 3.510275 15 C 2.540632 2.574962 3.421079 3.380319 3.875307 16 H 2.742360 2.699373 3.788010 3.122683 4.019304 17 H 2.842588 2.480022 3.607203 3.913602 4.677226 18 H 3.481106 3.636287 4.272776 4.261286 4.317675 19 O 2.449416 3.315046 3.002527 2.772549 1.880883 20 O 2.836454 3.902970 2.922307 2.962064 0.971526 21 O 2.478760 2.961473 3.328856 1.366262 2.725348 22 H 2.567553 3.176998 3.458281 1.902240 2.468171 11 12 13 14 15 11 C 0.000000 12 H 1.098297 0.000000 13 H 1.089081 1.763638 0.000000 14 H 1.089154 1.764565 1.772127 0.000000 15 C 4.705215 4.844573 5.447154 5.193300 0.000000 16 H 4.371545 4.398528 5.001325 5.057722 1.088898 17 H 5.054297 5.020107 5.922002 5.445300 1.088849 18 H 5.661934 5.870672 6.327364 6.154830 1.088848 19 O 4.230896 4.867856 4.697228 4.619013 2.320012 20 O 4.185976 5.059221 4.525633 4.334221 3.621306 21 O 2.380402 2.777554 2.580132 3.304440 3.294972 22 H 3.199288 3.659548 3.439827 4.000188 2.775506 16 17 18 19 20 16 H 0.000000 17 H 1.760365 0.000000 18 H 1.772899 1.766655 0.000000 19 O 2.643746 3.280649 2.502804 0.000000 20 O 3.962777 4.459411 3.853586 1.419668 0.000000 21 O 2.681279 4.024922 4.019030 2.762104 3.296471 22 H 2.252380 3.684454 3.306956 2.011394 2.784124 21 22 21 O 0.000000 22 H 0.964236 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 6 0 -2.158805 -0.093329 1.123243 2 1 0 -2.194057 -0.925603 1.826623 3 1 0 -1.986476 0.824458 1.680883 4 1 0 -3.121699 -0.022457 0.619189 5 6 0 -1.046059 -0.318097 0.112361 6 6 0 0.311966 -0.519336 0.817945 7 1 0 0.420753 -1.593911 1.026022 8 1 0 0.294826 -0.029767 1.792697 9 6 0 1.526333 -0.017428 0.085850 10 1 0 0.313471 1.897135 0.019872 11 6 0 2.853396 -0.149670 0.740630 12 1 0 3.203210 -1.190615 0.722693 13 1 0 3.599376 0.454787 0.226586 14 1 0 2.804145 0.162223 1.783008 15 6 0 -1.383672 -1.487034 -0.807842 16 1 0 -0.564023 -1.725516 -1.483861 17 1 0 -1.587284 -2.370541 -0.204890 18 1 0 -2.271941 -1.258375 -1.394597 19 8 0 -0.971220 0.796012 -0.801602 20 8 0 -0.646294 1.987220 -0.100958 21 8 0 1.585447 -0.136502 -1.273929 22 1 0 0.727279 0.113716 -1.635438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2990971 1.1606253 1.0883849 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 517.1898426483 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 = 517.1751166254 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.46D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-b06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.013413 -0.000240 -0.000606 Ang= -1.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 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) = -462.035250850 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, 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 6 0.000032704 -0.000081506 -0.000002053 2 1 0.000067578 -0.000204263 0.000075104 3 1 -0.000010505 0.000201460 0.000100666 4 1 -0.000218908 0.000043992 -0.000127499 5 6 -0.000056801 -0.000011261 -0.000023479 6 6 0.000241476 -0.000060421 -0.000129373 7 1 -0.000010705 -0.000282801 0.000234748 8 1 -0.000078243 0.000029245 0.000419533 9 6 -0.000571166 0.000638045 -0.000578945 10 1 0.000942761 -0.000489147 -0.000598530 11 6 -0.000298743 -0.000139155 -0.000427618 12 1 0.000213595 -0.000266249 0.000036849 13 1 0.000171180 0.000138526 -0.000114999 14 1 -0.000069365 0.000044541 0.000269643 15 6 0.000177762 0.000405123 0.000003111 16 1 0.000347858 0.000182898 -0.000197038 17 1 -0.000048037 -0.000132236 0.000283739 18 1 -0.000201862 0.000105135 -0.000121369 19 8 -0.000313128 0.000092345 -0.000503186 20 8 -0.000947655 0.000203687 0.000617761 21 8 0.001437203 -0.000431589 0.000422682 22 1 -0.000806999 0.000013632 0.000360253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437203 RMS 0.000371957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001280288 RMS 0.000301675 Search for a local minimum. Step number 7 out of a maximum of 112 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 3 2 5 4 6 7 DE= -3.29D-05 DEPred=-9.63D-05 R= 3.42D-01 Trust test= 3.42D-01 RLast= 7.34D-02 DXMaxT set to 1.26D-01 ITU= 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00288 0.00376 0.00383 0.00794 0.00840 Eigenvalues --- 0.01049 0.01664 0.01986 0.03298 0.04307 Eigenvalues --- 0.05111 0.05386 0.05509 0.05634 0.05709 Eigenvalues --- 0.05727 0.05816 0.07279 0.07304 0.07443 Eigenvalues --- 0.09960 0.13769 0.15230 0.15982 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16022 0.16288 0.17612 0.19812 Eigenvalues --- 0.22060 0.22532 0.23780 0.27068 0.27492 Eigenvalues --- 0.29404 0.30009 0.31515 0.32915 0.33030 Eigenvalues --- 0.33309 0.34041 0.34070 0.34166 0.34194 Eigenvalues --- 0.34197 0.34223 0.34268 0.34310 0.34472 Eigenvalues --- 0.36758 0.38252 0.49743 0.51851 0.52683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.46690884D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60932 0.39068 Iteration 1 RMS(Cart)= 0.01806516 RMS(Int)= 0.00030057 Iteration 2 RMS(Cart)= 0.00032683 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06029 0.00021 -0.00044 0.00122 0.00078 2.06107 R2 2.05537 0.00022 -0.00049 0.00133 0.00084 2.05621 R3 2.05820 0.00025 -0.00052 0.00144 0.00092 2.05913 R4 2.87251 0.00012 -0.00264 0.00486 0.00222 2.87473 R5 2.91691 0.00046 -0.00173 0.00367 0.00194 2.91884 R6 2.88279 -0.00047 -0.00242 0.00327 0.00084 2.88363 R7 2.72682 0.00013 0.00033 -0.00026 0.00007 2.72689 R8 2.07856 0.00032 -0.00061 0.00177 0.00116 2.07973 R9 2.06154 0.00039 -0.00042 0.00151 0.00109 2.06263 R10 2.84249 0.00008 -0.00127 0.00216 0.00088 2.84337 R11 2.80758 -0.00007 -0.00146 0.00249 0.00103 2.80861 R12 2.58186 -0.00073 -0.00044 0.00029 -0.00015 2.58171 R13 1.83592 0.00091 -0.00010 0.00123 0.00113 1.83705 R14 2.07548 0.00032 -0.00071 0.00193 0.00123 2.07671 R15 2.05806 0.00025 -0.00054 0.00147 0.00093 2.05900 R16 2.05820 0.00027 -0.00041 0.00130 0.00088 2.05909 R17 2.05772 0.00035 -0.00035 0.00134 0.00098 2.05870 R18 2.05763 0.00027 -0.00033 0.00115 0.00082 2.05844 R19 2.05762 0.00025 -0.00054 0.00147 0.00093 2.05856 R20 2.68278 -0.00023 0.00153 -0.00229 -0.00077 2.68202 R21 1.82214 0.00059 -0.00033 0.00149 0.00116 1.82331 A1 1.89495 0.00005 0.00071 -0.00097 -0.00026 1.89469 A2 1.89617 0.00006 0.00056 -0.00078 -0.00022 1.89595 A3 1.91753 -0.00015 -0.00073 0.00068 -0.00004 1.91749 A4 1.89910 -0.00003 0.00054 -0.00104 -0.00050 1.89860 A5 1.92810 0.00007 -0.00059 0.00128 0.00070 1.92879 A6 1.92733 0.00000 -0.00045 0.00074 0.00029 1.92762 A7 1.93835 -0.00032 0.00007 -0.00042 -0.00035 1.93800 A8 1.93098 0.00026 0.00089 -0.00051 0.00039 1.93137 A9 1.92306 0.00003 -0.00097 0.00203 0.00106 1.92412 A10 1.95040 0.00005 -0.00035 0.00098 0.00063 1.95103 A11 1.92257 0.00035 0.00160 -0.00225 -0.00065 1.92192 A12 1.79367 -0.00035 -0.00135 0.00024 -0.00111 1.79256 A13 1.87639 0.00012 0.00029 0.00037 0.00066 1.87705 A14 1.91358 -0.00015 -0.00064 0.00058 -0.00007 1.91351 A15 2.03119 0.00000 0.00009 -0.00129 -0.00120 2.03000 A16 1.84517 -0.00010 0.00046 -0.00152 -0.00106 1.84411 A17 1.91581 -0.00004 -0.00110 0.00230 0.00119 1.91700 A18 1.87320 0.00016 0.00093 -0.00049 0.00045 1.87365 A19 2.06794 0.00021 -0.00026 0.00029 0.00004 2.06799 A20 2.08317 0.00004 -0.00125 0.00048 -0.00076 2.08241 A21 1.97385 -0.00032 -0.00138 0.00049 -0.00088 1.97296 A22 1.94084 0.00020 -0.00045 0.00167 0.00122 1.94207 A23 1.93307 -0.00002 -0.00064 0.00101 0.00037 1.93344 A24 1.93469 -0.00011 -0.00016 -0.00017 -0.00032 1.93436 A25 1.87566 -0.00007 0.00049 -0.00106 -0.00057 1.87509 A26 1.87700 -0.00005 0.00051 -0.00105 -0.00055 1.87645 A27 1.90050 0.00004 0.00031 -0.00051 -0.00021 1.90030 A28 1.95597 -0.00031 -0.00151 0.00128 -0.00023 1.95574 A29 1.90616 -0.00016 -0.00044 0.00020 -0.00024 1.90592 A30 1.92270 0.00001 -0.00038 0.00073 0.00035 1.92305 A31 1.88266 0.00025 0.00092 -0.00049 0.00043 1.88309 A32 1.90235 0.00012 0.00080 -0.00116 -0.00036 1.90199 A33 1.89257 0.00010 0.00071 -0.00065 0.00005 1.89263 A34 1.92530 -0.00053 -0.00348 0.00318 -0.00030 1.92499 A35 1.78204 -0.00128 -0.00559 0.00411 -0.00148 1.78056 A36 1.88811 -0.00111 -0.00542 0.00492 -0.00051 1.88760 D1 -0.98108 0.00007 -0.00049 0.00112 0.00063 -0.98045 D2 1.19538 0.00009 -0.00023 0.00171 0.00148 1.19686 D3 -3.11628 -0.00017 -0.00190 0.00286 0.00096 -3.11532 D4 1.10915 0.00008 -0.00044 0.00116 0.00073 1.10987 D5 -2.99758 0.00010 -0.00018 0.00176 0.00158 -2.99600 D6 -1.02606 -0.00016 -0.00185 0.00291 0.00106 -1.02500 D7 -3.07233 0.00008 -0.00043 0.00118 0.00075 -3.07159 D8 -0.89587 0.00010 -0.00018 0.00177 0.00160 -0.89427 D9 1.07565 -0.00016 -0.00185 0.00292 0.00108 1.07672 D10 1.55163 -0.00010 -0.00001 -0.01974 -0.01975 1.53188 D11 -0.44627 0.00003 -0.00038 -0.01844 -0.01882 -0.46509 D12 -2.57562 -0.00006 -0.00117 -0.01732 -0.01849 -2.59411 D13 -0.61383 -0.00024 -0.00098 -0.01949 -0.02047 -0.63429 D14 -2.61173 -0.00011 -0.00135 -0.01819 -0.01954 -2.63127 D15 1.54211 -0.00020 -0.00214 -0.01707 -0.01921 1.52290 D16 -2.59606 -0.00004 -0.00009 -0.01900 -0.01909 -2.61515 D17 1.68922 0.00008 -0.00046 -0.01770 -0.01816 1.67106 D18 -0.44013 0.00000 -0.00125 -0.01658 -0.01783 -0.45796 D19 -3.05289 0.00001 -0.00299 0.00109 -0.00191 -3.05480 D20 -0.96780 0.00003 -0.00309 0.00141 -0.00167 -0.96947 D21 1.10907 0.00006 -0.00272 0.00118 -0.00154 1.10754 D22 -0.88330 -0.00018 -0.00249 0.00088 -0.00161 -0.88491 D23 1.20180 -0.00016 -0.00258 0.00121 -0.00137 1.20042 D24 -3.00452 -0.00013 -0.00221 0.00097 -0.00124 -3.00576 D25 1.17769 0.00005 -0.00154 -0.00117 -0.00271 1.17497 D26 -3.02040 0.00007 -0.00164 -0.00084 -0.00248 -3.02288 D27 -0.94353 0.00010 -0.00127 -0.00108 -0.00235 -0.94588 D28 1.09333 0.00043 0.00797 0.01968 0.02765 1.12098 D29 -1.05116 0.00058 0.00745 0.02036 0.02782 -1.02334 D30 -3.13165 0.00056 0.00785 0.02014 0.02799 -3.10366 D31 3.10953 -0.00006 -0.00186 -0.00495 -0.00681 3.10272 D32 -0.64633 -0.00030 -0.00730 -0.00260 -0.00989 -0.65623 D33 -1.03825 0.00006 -0.00230 -0.00354 -0.00584 -1.04409 D34 1.48908 -0.00017 -0.00774 -0.00119 -0.00892 1.48015 D35 0.95909 0.00001 -0.00182 -0.00443 -0.00625 0.95284 D36 -2.79678 -0.00022 -0.00726 -0.00208 -0.00933 -2.80611 D37 1.29437 -0.00005 -0.00323 0.00327 0.00004 1.29441 D38 -2.90441 -0.00002 -0.00333 0.00370 0.00037 -2.90405 D39 -0.79279 -0.00005 -0.00347 0.00361 0.00014 -0.79266 D40 -1.26952 0.00006 0.00187 0.00106 0.00292 -1.26659 D41 0.81489 0.00010 0.00177 0.00148 0.00325 0.81814 D42 2.92651 0.00006 0.00163 0.00139 0.00302 2.92953 D43 0.75613 -0.00019 0.00105 -0.00707 -0.00601 0.75011 D44 -2.96869 -0.00025 -0.00373 -0.00490 -0.00863 -2.97733 D45 1.38220 0.00075 0.01466 0.02490 0.03957 1.42176 Item Value Threshold Converged? Maximum Force 0.001280 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.071307 0.001800 NO RMS Displacement 0.018004 0.001200 NO Predicted change in Energy=-5.348506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.162099 -0.127710 1.133374 2 1 0 -2.193399 -0.982902 1.809565 3 1 0 -1.991087 0.772122 1.720752 4 1 0 -3.127117 -0.042900 0.634507 5 6 0 -1.050709 -0.316760 0.111976 6 6 0 0.310230 -0.538495 0.807980 7 1 0 0.413262 -1.617404 0.999124 8 1 0 0.300875 -0.064664 1.791221 9 6 0 1.523626 -0.031318 0.076947 10 1 0 0.347447 1.895846 0.029186 11 6 0 2.853182 -0.174143 0.725657 12 1 0 3.201682 -1.215931 0.695480 13 1 0 3.599359 0.434600 0.215925 14 1 0 2.808052 0.126328 1.772057 15 6 0 -1.388539 -1.454789 -0.846820 16 1 0 -0.570213 -1.667454 -1.533805 17 1 0 -1.587678 -2.359214 -0.273328 18 1 0 -2.279792 -1.208837 -1.422875 19 8 0 -0.979039 0.826687 -0.765330 20 8 0 -0.618375 1.987455 -0.032633 21 8 0 1.578244 -0.139144 -1.283880 22 1 0 0.716801 0.109975 -1.639960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090673 0.000000 3 H 1.088097 1.768877 0.000000 4 H 1.089643 1.770930 1.770524 0.000000 5 C 1.521243 2.152045 2.158272 2.158590 0.000000 6 C 2.527258 2.732916 2.801237 3.477220 1.544584 7 H 2.978203 2.802516 3.465758 3.891824 2.149864 8 H 2.550093 2.657989 2.440956 3.617954 2.170298 9 C 3.835348 4.209959 3.962426 4.684060 2.590348 10 H 3.407613 4.232356 3.097239 4.024642 2.618648 11 C 5.032040 5.224647 5.035134 5.982433 3.954404 12 H 5.490548 5.513836 5.654059 6.436879 4.385409 13 H 5.861084 6.172929 5.799269 6.756382 4.711526 14 H 5.017455 5.123116 4.842667 6.045568 4.224007 15 C 2.506133 2.815468 3.451757 2.685221 1.525952 16 H 3.466807 3.779083 4.308428 3.725387 2.182623 17 H 2.699700 2.568964 3.734215 2.925636 2.146722 18 H 2.777966 3.241478 3.726921 2.512009 2.159217 19 O 2.432196 3.373332 2.684739 2.707391 1.443008 20 O 2.866457 3.833721 2.536874 3.295634 2.348878 21 O 4.453472 4.950416 4.753772 5.082312 2.981837 22 H 4.004490 4.643584 4.366404 4.469035 2.524970 6 7 8 9 10 6 C 0.000000 7 H 1.100544 0.000000 8 H 1.091498 1.746726 0.000000 9 C 1.504649 2.144525 2.105937 0.000000 10 H 2.556153 3.645275 2.636386 2.258238 0.000000 11 C 2.570241 2.847981 2.767975 1.486251 3.323949 12 H 2.971880 2.833489 3.307679 2.145172 4.274781 13 H 3.480778 3.869797 3.689285 2.131915 3.570020 14 H 2.758723 3.061543 2.514515 2.132605 3.496194 15 C 2.542395 2.584655 3.427219 3.370508 3.873989 16 H 2.744755 2.717619 3.792562 3.107350 3.997767 17 H 2.843642 2.484588 3.618558 3.901539 4.684203 18 H 3.483430 3.644935 4.277779 4.254646 4.318556 19 O 2.449742 3.320448 2.994768 2.776496 1.879872 20 O 2.819460 3.888933 2.895281 2.945440 0.972124 21 O 2.478551 2.958807 3.330685 1.366184 2.716650 22 H 2.564805 3.168712 3.460708 1.902288 2.472207 11 12 13 14 15 11 C 0.000000 12 H 1.098947 0.000000 13 H 1.089576 1.764192 0.000000 14 H 1.089621 1.765112 1.772779 0.000000 15 C 4.701589 4.848285 5.438598 5.193249 0.000000 16 H 4.365178 4.404631 4.986533 5.055596 1.089418 17 H 5.049133 5.018332 5.911863 5.448300 1.089281 18 H 5.659877 5.876567 6.320678 6.154383 1.089341 19 O 4.232094 4.876953 4.698757 4.612038 2.319367 20 O 4.159233 5.038319 4.501380 4.296639 3.620096 21 O 2.380111 2.777208 2.581376 3.304793 3.274713 22 H 3.200155 3.658817 3.443666 4.001933 2.740441 16 17 18 19 20 16 H 0.000000 17 H 1.761411 0.000000 18 H 1.773499 1.767441 0.000000 19 O 2.641672 3.280621 2.503534 0.000000 20 O 3.951480 4.459934 3.861264 1.419262 0.000000 21 O 2.648407 3.996622 4.005997 2.782340 3.303510 22 H 2.197027 3.643515 3.281153 2.038265 2.809115 21 22 21 O 0.000000 22 H 0.964851 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 6 0 -2.168548 -0.057606 1.123583 2 1 0 -2.201994 -0.868296 1.852439 3 1 0 -2.003076 0.878092 1.653720 4 1 0 -3.130743 -0.007107 0.614709 5 6 0 -1.050630 -0.308115 0.122741 6 6 0 0.306600 -0.481733 0.839348 7 1 0 0.410895 -1.546084 1.099110 8 1 0 0.290287 0.053443 1.790499 9 6 0 1.523225 -0.018746 0.084738 10 1 0 0.343049 1.898437 -0.091985 11 6 0 2.849180 -0.116693 0.748960 12 1 0 3.200182 -1.157385 0.786932 13 1 0 3.597040 0.460462 0.206031 14 1 0 2.797101 0.249381 1.773924 15 6 0 -1.380156 -1.505508 -0.763933 16 1 0 -0.557249 -1.759153 -1.431256 17 1 0 -1.580711 -2.372280 -0.135428 18 1 0 -2.268484 -1.298892 -1.359624 19 8 0 -0.976252 0.777607 -0.824860 20 8 0 -0.622587 1.983421 -0.165134 21 8 0 1.586248 -0.212470 -1.266172 22 1 0 0.726403 0.011327 -1.642361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2989396 1.1603219 1.0894082 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 517.0913937521 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 = 517.0766758069 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.48D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-b06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 0.018561 0.000895 0.001399 Ang= 2.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 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) = -462.035266856 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, 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 6 0.000277232 -0.000013155 -0.000261037 2 1 0.000057481 0.000021389 -0.000039703 3 1 0.000137099 0.000081544 -0.000094346 4 1 0.000099093 -0.000016894 -0.000052383 5 6 0.000490799 0.000099763 0.000394867 6 6 -0.000070891 -0.000138880 -0.000086038 7 1 -0.000069686 0.000054441 -0.000058279 8 1 -0.000142262 0.000031569 -0.000122426 9 6 -0.000236193 -0.000029554 0.000248220 10 1 -0.000004625 -0.000636404 -0.000076021 11 6 -0.000133415 -0.000189346 -0.000304490 12 1 -0.000019390 0.000099550 -0.000016447 13 1 -0.000053581 -0.000018009 0.000012681 14 1 -0.000072732 0.000006211 -0.000053723 15 6 -0.000013937 0.000253979 0.000184429 16 1 -0.000092915 -0.000044351 0.000100106 17 1 -0.000003920 0.000055123 0.000043324 18 1 0.000041305 0.000069130 0.000071941 19 8 0.000138386 -0.000448364 -0.000677092 20 8 -0.000756426 0.000640052 0.000556575 21 8 0.000256701 -0.000001871 -0.000265855 22 1 0.000171876 0.000124077 0.000495696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756426 RMS 0.000243541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001246598 RMS 0.000254076 Search for a local minimum. Step number 8 out of a maximum of 112 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 3 2 5 4 6 7 8 DE= -1.60D-05 DEPred=-5.35D-05 R= 2.99D-01 Trust test= 2.99D-01 RLast= 8.81D-02 DXMaxT set to 1.26D-01 ITU= 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00287 0.00371 0.00391 0.00834 0.00957 Eigenvalues --- 0.01273 0.01686 0.02672 0.03341 0.04302 Eigenvalues --- 0.05121 0.05407 0.05543 0.05631 0.05708 Eigenvalues --- 0.05732 0.05880 0.07279 0.07290 0.07691 Eigenvalues --- 0.09947 0.13776 0.15526 0.15968 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16020 0.16195 0.16640 0.18362 0.19779 Eigenvalues --- 0.21836 0.23648 0.24296 0.25967 0.27914 Eigenvalues --- 0.29539 0.29759 0.31289 0.32877 0.33039 Eigenvalues --- 0.33218 0.33659 0.34049 0.34100 0.34175 Eigenvalues --- 0.34194 0.34209 0.34241 0.34280 0.34423 Eigenvalues --- 0.36847 0.38979 0.49657 0.51690 0.52872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.56389578D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44765 0.35306 0.19929 Iteration 1 RMS(Cart)= 0.00947848 RMS(Int)= 0.00004200 Iteration 2 RMS(Cart)= 0.00005295 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06107 -0.00004 -0.00066 0.00068 0.00002 2.06109 R2 2.05621 0.00004 -0.00071 0.00081 0.00010 2.05631 R3 2.05913 -0.00007 -0.00077 0.00076 -0.00001 2.05911 R4 2.87473 -0.00071 -0.00257 0.00124 -0.00133 2.87340 R5 2.91884 -0.00038 -0.00195 0.00149 -0.00047 2.91838 R6 2.88363 -0.00049 -0.00170 0.00057 -0.00113 2.88250 R7 2.72689 -0.00026 0.00013 0.00006 0.00019 2.72708 R8 2.07973 -0.00007 -0.00095 0.00094 -0.00001 2.07971 R9 2.06263 -0.00010 -0.00082 0.00082 0.00000 2.06263 R10 2.84337 -0.00013 -0.00114 0.00098 -0.00016 2.84321 R11 2.80861 -0.00040 -0.00131 0.00066 -0.00065 2.80796 R12 2.58171 -0.00022 -0.00014 -0.00005 -0.00019 2.58152 R13 1.83705 0.00005 -0.00067 0.00116 0.00049 1.83754 R14 2.07671 -0.00010 -0.00104 0.00097 -0.00006 2.07664 R15 2.05900 -0.00005 -0.00079 0.00079 0.00000 2.05900 R16 2.05909 -0.00005 -0.00070 0.00074 0.00004 2.05913 R17 2.05870 -0.00012 -0.00072 0.00070 -0.00003 2.05868 R18 2.05844 -0.00002 -0.00062 0.00071 0.00009 2.05853 R19 2.05856 -0.00006 -0.00079 0.00078 -0.00001 2.05855 R20 2.68202 0.00006 0.00120 -0.00026 0.00094 2.68296 R21 1.82331 -0.00030 -0.00081 0.00085 0.00005 1.82335 A1 1.89469 0.00012 0.00050 -0.00001 0.00049 1.89518 A2 1.89595 0.00008 0.00041 0.00003 0.00044 1.89639 A3 1.91749 -0.00001 -0.00035 0.00017 -0.00017 1.91732 A4 1.89860 0.00013 0.00055 -0.00027 0.00029 1.89889 A5 1.92879 -0.00024 -0.00068 -0.00004 -0.00072 1.92807 A6 1.92762 -0.00008 -0.00039 0.00011 -0.00028 1.92734 A7 1.93800 -0.00006 0.00023 -0.00059 -0.00036 1.93764 A8 1.93137 0.00007 0.00024 -0.00038 -0.00014 1.93123 A9 1.92412 -0.00024 -0.00108 -0.00022 -0.00130 1.92282 A10 1.95103 -0.00007 -0.00053 0.00041 -0.00011 1.95091 A11 1.92192 0.00032 0.00118 0.00122 0.00240 1.92431 A12 1.79256 -0.00001 -0.00007 -0.00041 -0.00048 1.79208 A13 1.87705 -0.00026 -0.00022 -0.00046 -0.00067 1.87637 A14 1.91351 -0.00009 -0.00029 -0.00018 -0.00047 1.91304 A15 2.03000 0.00033 0.00071 0.00018 0.00088 2.03088 A16 1.84411 0.00010 0.00082 -0.00079 0.00004 1.84415 A17 1.91700 0.00002 -0.00122 0.00108 -0.00015 1.91686 A18 1.87365 -0.00011 0.00023 0.00008 0.00030 1.87396 A19 2.06799 -0.00003 -0.00015 0.00006 -0.00009 2.06789 A20 2.08241 0.00029 -0.00022 0.00043 0.00021 2.08262 A21 1.97296 -0.00026 -0.00022 -0.00089 -0.00111 1.97185 A22 1.94207 0.00003 -0.00090 0.00106 0.00015 1.94222 A23 1.93344 -0.00002 -0.00053 0.00034 -0.00019 1.93325 A24 1.93436 -0.00011 0.00010 -0.00044 -0.00034 1.93402 A25 1.87509 0.00001 0.00056 -0.00048 0.00009 1.87517 A26 1.87645 0.00005 0.00056 -0.00036 0.00020 1.87665 A27 1.90030 0.00005 0.00027 -0.00015 0.00012 1.90042 A28 1.95574 0.00011 -0.00064 0.00048 -0.00016 1.95557 A29 1.90592 -0.00009 -0.00009 -0.00032 -0.00041 1.90551 A30 1.92305 -0.00013 -0.00039 -0.00001 -0.00039 1.92266 A31 1.88309 0.00000 0.00023 0.00013 0.00036 1.88345 A32 1.90199 0.00004 0.00060 -0.00022 0.00038 1.90237 A33 1.89263 0.00008 0.00033 -0.00007 0.00026 1.89289 A34 1.92499 -0.00125 -0.00161 -0.00112 -0.00273 1.92226 A35 1.78056 -0.00107 -0.00203 -0.00261 -0.00464 1.77592 A36 1.88760 -0.00077 -0.00249 -0.00126 -0.00375 1.88386 D1 -0.98045 0.00012 -0.00060 0.00278 0.00219 -0.97826 D2 1.19686 0.00003 -0.00094 0.00262 0.00168 1.19854 D3 -3.11532 -0.00008 -0.00150 0.00179 0.00028 -3.11504 D4 1.10987 0.00012 -0.00062 0.00285 0.00223 1.11210 D5 -2.99600 0.00003 -0.00096 0.00268 0.00172 -2.99428 D6 -1.02500 -0.00008 -0.00153 0.00186 0.00033 -1.02467 D7 -3.07159 0.00008 -0.00063 0.00257 0.00193 -3.06965 D8 -0.89427 -0.00001 -0.00097 0.00240 0.00143 -0.89285 D9 1.07672 -0.00012 -0.00154 0.00157 0.00003 1.07676 D10 1.53188 0.00006 0.01091 -0.00291 0.00799 1.53987 D11 -0.46509 0.00014 0.01020 -0.00165 0.00855 -0.45654 D12 -2.59411 0.00012 0.00962 -0.00173 0.00788 -2.58623 D13 -0.63429 0.00007 0.01081 -0.00228 0.00852 -0.62577 D14 -2.63127 0.00015 0.01010 -0.00102 0.00908 -2.62219 D15 1.52290 0.00013 0.00952 -0.00110 0.00841 1.53132 D16 -2.61515 -0.00006 0.01050 -0.00275 0.00775 -2.60740 D17 1.67106 0.00001 0.00980 -0.00149 0.00831 1.67937 D18 -0.45796 -0.00001 0.00921 -0.00157 0.00764 -0.45032 D19 -3.05480 -0.00003 -0.00047 0.00160 0.00113 -3.05367 D20 -0.96947 -0.00002 -0.00065 0.00185 0.00120 -0.96827 D21 1.10754 -0.00006 -0.00054 0.00157 0.00103 1.10857 D22 -0.88491 -0.00011 -0.00038 0.00086 0.00048 -0.88443 D23 1.20042 -0.00011 -0.00056 0.00111 0.00055 1.20097 D24 -3.00576 -0.00015 -0.00044 0.00082 0.00038 -3.00538 D25 1.17497 0.00023 0.00071 0.00225 0.00296 1.17794 D26 -3.02288 0.00023 0.00053 0.00250 0.00304 -3.01984 D27 -0.94588 0.00019 0.00065 0.00222 0.00287 -0.94301 D28 1.12098 -0.00041 -0.01121 -0.00165 -0.01286 1.10812 D29 -1.02334 -0.00038 -0.01156 -0.00158 -0.01315 -1.03649 D30 -3.10366 -0.00044 -0.01145 -0.00241 -0.01386 -3.11753 D31 3.10272 0.00021 0.00281 0.00540 0.00822 3.11093 D32 -0.65623 0.00014 0.00174 0.00438 0.00612 -0.65010 D33 -1.04409 0.00013 0.00205 0.00580 0.00785 -1.03624 D34 1.48015 0.00006 0.00098 0.00478 0.00576 1.48591 D35 0.95284 0.00019 0.00252 0.00546 0.00798 0.96082 D36 -2.80611 0.00012 0.00145 0.00444 0.00589 -2.80022 D37 1.29441 0.00006 -0.00167 0.00124 -0.00043 1.29398 D38 -2.90405 0.00008 -0.00190 0.00156 -0.00035 -2.90439 D39 -0.79266 0.00005 -0.00185 0.00129 -0.00055 -0.79321 D40 -1.26659 -0.00005 -0.00066 0.00178 0.00112 -1.26547 D41 0.81814 -0.00004 -0.00089 0.00209 0.00120 0.81934 D42 2.92953 -0.00006 -0.00084 0.00183 0.00099 2.93052 D43 0.75011 0.00012 0.00386 -0.00172 0.00214 0.75225 D44 -2.97733 0.00012 0.00287 -0.00240 0.00046 -2.97686 D45 1.42176 -0.00046 -0.01437 0.00149 -0.01289 1.40888 Item Value Threshold Converged? Maximum Force 0.001247 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.038727 0.001800 NO RMS Displacement 0.009492 0.001200 NO Predicted change in Energy=-2.579064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.158848 -0.122857 1.130202 2 1 0 -2.189641 -0.974141 1.811346 3 1 0 -1.986766 0.780606 1.711763 4 1 0 -3.123999 -0.040692 0.631161 5 6 0 -1.048623 -0.317901 0.109715 6 6 0 0.311755 -0.538664 0.806576 7 1 0 0.416140 -1.617981 0.994618 8 1 0 0.299607 -0.067836 1.791230 9 6 0 1.525658 -0.027603 0.079272 10 1 0 0.330557 1.893610 0.039250 11 6 0 2.855056 -0.179634 0.725419 12 1 0 3.200951 -1.221935 0.685724 13 1 0 3.602237 0.431834 0.220442 14 1 0 2.811222 0.111791 1.774453 15 6 0 -1.388264 -1.459561 -0.843156 16 1 0 -0.570045 -1.677134 -1.528708 17 1 0 -1.589401 -2.360522 -0.264838 18 1 0 -2.278912 -1.214366 -1.420460 19 8 0 -0.978595 0.821409 -0.773249 20 8 0 -0.634019 1.987453 -0.040219 21 8 0 1.580183 -0.124997 -1.282243 22 1 0 0.718459 0.130469 -1.633178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090684 0.000000 3 H 1.088150 1.769241 0.000000 4 H 1.089636 1.771211 1.770742 0.000000 5 C 1.520538 2.151307 2.157171 2.157762 0.000000 6 C 2.526165 2.730602 2.800542 3.476083 1.544338 7 H 2.980662 2.805650 3.470082 3.892624 2.149138 8 H 2.546368 2.649180 2.440014 3.614910 2.169735 9 C 3.832638 4.207073 3.956684 4.682314 2.590777 10 H 3.384295 4.209005 3.066930 4.003228 2.607276 11 C 5.030538 5.221059 5.033704 5.981412 3.954355 12 H 5.489351 5.512432 5.654673 6.434539 4.382686 13 H 5.858793 6.168760 5.795052 6.755310 4.712204 14 H 5.017143 5.117543 4.844784 6.046256 4.225446 15 C 2.504939 2.814999 3.450241 2.683202 1.525354 16 H 3.465526 3.777996 4.306766 3.723662 2.181967 17 H 2.697694 2.567661 3.732497 2.922228 2.145933 18 H 2.776991 3.241951 3.725061 2.510146 2.158401 19 O 2.430588 3.372056 2.682043 2.705243 1.443106 20 O 2.854540 3.823519 2.521080 3.280872 2.347133 21 O 4.449747 4.950042 4.744187 5.079128 2.980835 22 H 3.997417 4.641331 4.350810 4.463296 2.522160 6 7 8 9 10 6 C 0.000000 7 H 1.100537 0.000000 8 H 1.091499 1.746746 0.000000 9 C 1.504564 2.144339 2.106091 0.000000 10 H 2.550510 3.640237 2.630145 2.262947 0.000000 11 C 2.569799 2.844226 2.771059 1.485906 3.338003 12 H 2.971349 2.829742 3.312383 2.144951 4.285290 13 H 3.480329 3.866821 3.691125 2.131476 3.587968 14 H 2.758118 3.055597 2.518086 2.132075 3.512764 15 C 2.541600 2.580385 3.424295 3.375251 3.869979 16 H 2.743581 2.709840 3.790530 3.114246 4.002473 17 H 2.842796 2.481892 3.612780 3.906983 4.677216 18 H 3.482502 3.641265 4.275306 4.258211 4.312725 19 O 2.451662 3.319829 3.000184 2.778291 1.877138 20 O 2.827157 3.895237 2.906901 2.956169 0.972383 21 O 2.478546 2.961097 3.330071 1.366083 2.717109 22 H 2.562332 3.170770 3.455623 1.899748 2.460925 11 12 13 14 15 11 C 0.000000 12 H 1.098913 0.000000 13 H 1.089576 1.764219 0.000000 14 H 1.089643 1.765232 1.772874 0.000000 15 C 4.701532 4.843019 5.441849 5.191985 0.000000 16 H 4.365193 4.396740 4.991514 5.054117 1.089404 17 H 5.048770 5.014720 5.914884 5.443944 1.089330 18 H 5.659779 5.870687 6.323801 6.154318 1.089336 19 O 4.236151 4.875701 4.703532 4.621369 2.318521 20 O 4.178051 5.053133 4.520372 4.322132 3.618770 21 O 2.378864 2.775438 2.580083 3.303773 3.284134 22 H 3.197529 3.656373 3.441352 3.998994 2.755106 16 17 18 19 20 16 H 0.000000 17 H 1.761668 0.000000 18 H 1.773724 1.767643 0.000000 19 O 2.642034 3.279672 2.500817 0.000000 20 O 3.955867 4.457364 3.855176 1.419761 0.000000 21 O 2.663335 4.009856 4.012287 2.775266 3.302689 22 H 2.222292 3.661094 3.292122 2.024073 2.795551 21 22 21 O 0.000000 22 H 0.964876 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 6 0 -2.162954 -0.082402 1.123347 2 1 0 -2.193421 -0.905170 1.838690 3 1 0 -1.997180 0.844860 1.668117 4 1 0 -3.126138 -0.024839 0.617115 5 6 0 -1.047299 -0.314427 0.116613 6 6 0 0.310761 -0.500691 0.827920 7 1 0 0.418643 -1.570942 1.060528 8 1 0 0.292213 0.010050 1.792373 9 6 0 1.525902 -0.014755 0.085617 10 1 0 0.323247 1.898140 -0.038423 11 6 0 2.852936 -0.134556 0.743298 12 1 0 3.203215 -1.176138 0.747906 13 1 0 3.599942 0.458847 0.216961 14 1 0 2.803133 0.199441 1.779295 15 6 0 -1.377969 -1.495613 -0.790119 16 1 0 -0.555755 -1.737650 -1.462564 17 1 0 -1.578107 -2.372950 -0.176227 18 1 0 -2.266953 -1.278053 -1.380906 19 8 0 -0.977838 0.788014 -0.812017 20 8 0 -0.641327 1.984572 -0.125918 21 8 0 1.587039 -0.167649 -1.270505 22 1 0 0.725904 0.069574 -1.635410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3003706 1.1598074 1.0884746 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 517.1267783806 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 = 517.1120573099 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.47D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-b06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.010819 -0.000561 -0.001536 Ang= -1.25 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 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) = -462.035292174 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, 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 6 0.000034773 -0.000009106 0.000000170 2 1 0.000025649 0.000037969 -0.000056288 3 1 0.000016641 -0.000048573 -0.000058004 4 1 0.000064792 -0.000011437 0.000007592 5 6 -0.000013016 -0.000071864 0.000013733 6 6 -0.000029641 0.000021198 -0.000037931 7 1 -0.000035368 0.000074045 -0.000022316 8 1 -0.000052423 0.000001099 -0.000050391 9 6 -0.000025842 -0.000045054 0.000055305 10 1 -0.000082558 0.000101952 0.000056426 11 6 -0.000043772 -0.000039736 -0.000005683 12 1 -0.000050876 0.000082795 -0.000020846 13 1 -0.000054735 -0.000018301 0.000029943 14 1 0.000003812 -0.000016363 -0.000034163 15 6 0.000050881 0.000003547 0.000051929 16 1 -0.000007954 0.000050208 0.000039157 17 1 0.000007078 0.000040654 -0.000018471 18 1 0.000057071 0.000015828 0.000055255 19 8 -0.000062494 -0.000273901 -0.000087385 20 8 0.000248576 0.000139410 0.000118896 21 8 0.000013526 0.000054550 -0.000063999 22 1 -0.000064120 -0.000088920 0.000027073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273901 RMS 0.000067749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357662 RMS 0.000084125 Search for a local minimum. Step number 9 out of a maximum of 112 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 3 2 5 4 6 7 8 9 DE= -2.53D-05 DEPred=-2.58D-05 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 2.1213D-01 1.2474D-01 Trust test= 9.82D-01 RLast= 4.16D-02 DXMaxT set to 1.26D-01 ITU= 1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00286 0.00366 0.00391 0.00827 0.00939 Eigenvalues --- 0.01277 0.01682 0.02759 0.03358 0.04328 Eigenvalues --- 0.05158 0.05415 0.05564 0.05638 0.05711 Eigenvalues --- 0.05738 0.05894 0.07282 0.07293 0.08033 Eigenvalues --- 0.09886 0.13797 0.15643 0.15915 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16033 0.16207 0.16727 0.17991 0.19792 Eigenvalues --- 0.21897 0.23597 0.25056 0.27722 0.28955 Eigenvalues --- 0.29403 0.29889 0.32805 0.32967 0.33179 Eigenvalues --- 0.33314 0.34008 0.34093 0.34159 0.34190 Eigenvalues --- 0.34205 0.34232 0.34271 0.34322 0.34554 Eigenvalues --- 0.37364 0.38340 0.49816 0.52157 0.54057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.33865740D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.71883 0.11138 0.08453 0.08525 Iteration 1 RMS(Cart)= 0.00152665 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06109 -0.00007 -0.00023 0.00010 -0.00013 2.06096 R2 2.05631 -0.00007 -0.00028 0.00014 -0.00014 2.05617 R3 2.05911 -0.00006 -0.00027 0.00013 -0.00013 2.05898 R4 2.87340 -0.00018 -0.00058 -0.00001 -0.00059 2.87282 R5 2.91838 -0.00036 -0.00058 -0.00039 -0.00096 2.91741 R6 2.88250 -0.00019 -0.00035 -0.00018 -0.00054 2.88196 R7 2.72708 -0.00007 0.00001 -0.00007 -0.00007 2.72701 R8 2.07971 -0.00008 -0.00033 0.00014 -0.00018 2.07953 R9 2.06263 -0.00004 -0.00028 0.00018 -0.00010 2.06254 R10 2.84321 -0.00020 -0.00038 -0.00003 -0.00041 2.84280 R11 2.80796 -0.00014 -0.00031 -0.00006 -0.00037 2.80758 R12 2.58152 0.00004 -0.00002 0.00005 0.00003 2.58155 R13 1.83754 -0.00009 -0.00035 0.00035 -0.00001 1.83753 R14 2.07664 -0.00009 -0.00034 0.00012 -0.00022 2.07642 R15 2.05900 -0.00006 -0.00028 0.00014 -0.00013 2.05887 R16 2.05913 -0.00004 -0.00025 0.00018 -0.00007 2.05905 R17 2.05868 -0.00004 -0.00024 0.00014 -0.00010 2.05858 R18 2.05853 -0.00004 -0.00024 0.00015 -0.00008 2.05845 R19 2.05855 -0.00007 -0.00027 0.00012 -0.00016 2.05839 R20 2.68296 0.00033 0.00020 0.00060 0.00080 2.68376 R21 1.82335 0.00002 -0.00028 0.00033 0.00005 1.82340 A1 1.89518 0.00004 0.00006 0.00015 0.00021 1.89540 A2 1.89639 0.00003 0.00004 0.00013 0.00017 1.89655 A3 1.91732 -0.00003 -0.00010 -0.00004 -0.00015 1.91717 A4 1.89889 0.00003 0.00012 0.00004 0.00017 1.89906 A5 1.92807 -0.00004 -0.00004 -0.00022 -0.00027 1.92780 A6 1.92734 -0.00002 -0.00007 -0.00005 -0.00012 1.92722 A7 1.93764 0.00003 0.00018 -0.00014 0.00004 1.93768 A8 1.93123 0.00002 0.00017 0.00010 0.00027 1.93150 A9 1.92282 0.00002 -0.00003 0.00014 0.00011 1.92293 A10 1.95091 -0.00003 -0.00015 -0.00007 -0.00022 1.95070 A11 1.92431 -0.00008 -0.00021 -0.00018 -0.00040 1.92392 A12 1.79208 0.00004 0.00003 0.00017 0.00020 1.79228 A13 1.87637 0.00009 0.00014 -0.00014 0.00000 1.87637 A14 1.91304 0.00004 0.00000 -0.00011 -0.00011 1.91293 A15 2.03088 -0.00033 -0.00003 -0.00091 -0.00093 2.02995 A16 1.84415 -0.00003 0.00027 0.00005 0.00032 1.84447 A17 1.91686 0.00010 -0.00040 0.00070 0.00030 1.91716 A18 1.87396 0.00015 0.00004 0.00049 0.00053 1.87449 A19 2.06789 0.00004 -0.00004 0.00010 0.00007 2.06796 A20 2.08262 -0.00011 -0.00020 -0.00004 -0.00024 2.08238 A21 1.97185 0.00007 0.00016 -0.00006 0.00010 1.97195 A22 1.94222 -0.00004 -0.00035 0.00012 -0.00023 1.94199 A23 1.93325 -0.00001 -0.00015 0.00007 -0.00008 1.93317 A24 1.93402 0.00002 0.00012 -0.00004 0.00007 1.93409 A25 1.87517 0.00002 0.00018 -0.00008 0.00010 1.87527 A26 1.87665 0.00002 0.00015 -0.00004 0.00010 1.87676 A27 1.90042 0.00000 0.00007 -0.00003 0.00004 1.90045 A28 1.95557 -0.00006 -0.00024 -0.00002 -0.00026 1.95531 A29 1.90551 0.00001 0.00006 0.00003 0.00009 1.90561 A30 1.92266 -0.00004 -0.00003 -0.00025 -0.00028 1.92238 A31 1.88345 0.00003 0.00003 0.00016 0.00019 1.88364 A32 1.90237 0.00004 0.00013 0.00002 0.00015 1.90252 A33 1.89289 0.00002 0.00007 0.00006 0.00013 1.89302 A34 1.92226 -0.00003 0.00006 -0.00018 -0.00012 1.92215 A35 1.77592 0.00021 0.00034 0.00018 0.00051 1.77643 A36 1.88386 -0.00006 -0.00004 -0.00060 -0.00064 1.88322 D1 -0.97826 -0.00002 -0.00083 0.00124 0.00042 -0.97784 D2 1.19854 -0.00002 -0.00077 0.00113 0.00036 1.19890 D3 -3.11504 0.00004 -0.00066 0.00148 0.00082 -3.11422 D4 1.11210 -0.00002 -0.00085 0.00127 0.00042 1.11252 D5 -2.99428 -0.00002 -0.00079 0.00115 0.00036 -2.99392 D6 -1.02467 0.00004 -0.00068 0.00150 0.00082 -1.02385 D7 -3.06965 -0.00002 -0.00076 0.00114 0.00038 -3.06928 D8 -0.89285 -0.00002 -0.00071 0.00103 0.00032 -0.89253 D9 1.07676 0.00004 -0.00059 0.00137 0.00078 1.07753 D10 1.53987 0.00001 0.00110 -0.00129 -0.00018 1.53969 D11 -0.45654 -0.00002 0.00071 -0.00121 -0.00050 -0.45704 D12 -2.58623 -0.00002 0.00067 -0.00111 -0.00045 -2.58667 D13 -0.62577 -0.00001 0.00087 -0.00127 -0.00040 -0.62617 D14 -2.62219 -0.00004 0.00047 -0.00119 -0.00072 -2.62291 D15 1.53132 -0.00004 0.00043 -0.00110 -0.00067 1.53065 D16 -2.60740 0.00001 0.00104 -0.00133 -0.00029 -2.60769 D17 1.67937 -0.00003 0.00065 -0.00126 -0.00061 1.67876 D18 -0.45032 -0.00002 0.00061 -0.00116 -0.00055 -0.45087 D19 -3.05367 0.00000 -0.00065 0.00063 -0.00001 -3.05369 D20 -0.96827 0.00001 -0.00073 0.00084 0.00012 -0.96815 D21 1.10857 0.00001 -0.00062 0.00079 0.00017 1.10874 D22 -0.88443 0.00003 -0.00040 0.00048 0.00007 -0.88436 D23 1.20097 0.00004 -0.00049 0.00069 0.00021 1.20118 D24 -3.00538 0.00004 -0.00038 0.00064 0.00026 -3.00512 D25 1.17794 -0.00005 -0.00071 0.00033 -0.00038 1.17756 D26 -3.01984 -0.00005 -0.00079 0.00054 -0.00025 -3.02009 D27 -0.94301 -0.00004 -0.00068 0.00049 -0.00019 -0.94320 D28 1.10812 -0.00001 0.00066 -0.00089 -0.00023 1.10789 D29 -1.03649 -0.00001 0.00060 -0.00068 -0.00008 -1.03657 D30 -3.11753 0.00004 0.00086 -0.00062 0.00024 -3.11728 D31 3.11093 -0.00002 -0.00156 0.00275 0.00119 3.11212 D32 -0.65010 0.00000 -0.00163 0.00272 0.00109 -0.64902 D33 -1.03624 -0.00007 -0.00172 0.00246 0.00074 -1.03550 D34 1.48591 -0.00005 -0.00179 0.00243 0.00064 1.48655 D35 0.96082 0.00004 -0.00158 0.00314 0.00156 0.96238 D36 -2.80022 0.00005 -0.00165 0.00311 0.00146 -2.79876 D37 1.29398 -0.00001 -0.00059 0.00144 0.00085 1.29483 D38 -2.90439 -0.00001 -0.00069 0.00146 0.00077 -2.90362 D39 -0.79321 -0.00001 -0.00063 0.00144 0.00082 -0.79239 D40 -1.26547 0.00003 -0.00040 0.00146 0.00105 -1.26442 D41 0.81934 0.00003 -0.00050 0.00148 0.00098 0.82032 D42 2.93052 0.00003 -0.00044 0.00146 0.00102 2.93155 D43 0.75225 -0.00010 0.00065 -0.00294 -0.00229 0.74996 D44 -2.97686 -0.00009 0.00052 -0.00291 -0.00239 -2.97925 D45 1.40888 -0.00001 0.00011 0.00178 0.00188 1.41076 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.006287 0.001800 NO RMS Displacement 0.001527 0.001200 NO Predicted change in Energy=-1.413405D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.158835 -0.122850 1.129546 2 1 0 -2.189581 -0.973826 1.810963 3 1 0 -1.987169 0.780948 1.710576 4 1 0 -3.123611 -0.041249 0.629844 5 6 0 -1.048198 -0.317954 0.109981 6 6 0 0.311346 -0.538418 0.807433 7 1 0 0.415608 -1.617578 0.995875 8 1 0 0.298664 -0.066968 1.791725 9 6 0 1.524691 -0.027536 0.079524 10 1 0 0.331649 1.894924 0.039928 11 6 0 2.854375 -0.180057 0.724512 12 1 0 3.200128 -1.222225 0.683363 13 1 0 3.601042 0.431968 0.219600 14 1 0 2.811310 0.110257 1.773846 15 6 0 -1.386711 -1.459591 -0.842863 16 1 0 -0.567787 -1.676775 -1.527613 17 1 0 -1.588170 -2.360536 -0.264715 18 1 0 -2.276830 -1.214383 -1.420821 19 8 0 -0.977243 0.821346 -0.772865 20 8 0 -0.633072 1.987583 -0.039134 21 8 0 1.577973 -0.124777 -1.282069 22 1 0 0.715132 0.129044 -1.631517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090613 0.000000 3 H 1.088078 1.769260 0.000000 4 H 1.089566 1.771201 1.770731 0.000000 5 C 1.520228 2.150876 2.156654 2.157350 0.000000 6 C 2.525520 2.729705 2.799922 3.475290 1.543828 7 H 2.979906 2.804603 3.469447 3.891640 2.148618 8 H 2.545762 2.648420 2.439381 3.614221 2.169169 9 C 3.831449 4.205850 3.955647 4.680786 2.589408 10 H 3.385438 4.209857 3.067397 4.004446 2.608776 11 C 5.029871 5.220339 5.033528 5.980347 3.953068 12 H 5.488733 5.512001 5.654725 6.433292 4.381182 13 H 5.857645 6.167658 5.794212 6.753754 4.710609 14 H 5.017151 5.117180 4.845538 6.046072 4.224644 15 C 2.504685 2.814846 3.449726 2.682793 1.525069 16 H 3.465056 3.777624 4.305916 3.723144 2.181491 17 H 2.697566 2.567703 3.732278 2.921798 2.145719 18 H 2.776642 3.241899 3.724365 2.509683 2.157887 19 O 2.430398 3.371732 2.681242 2.705283 1.443071 20 O 2.854417 3.823026 2.520125 3.281231 2.347353 21 O 4.447430 4.947949 4.741993 5.076148 2.978573 22 H 3.993321 4.637278 4.347067 4.458554 2.518324 6 7 8 9 10 6 C 0.000000 7 H 1.100439 0.000000 8 H 1.091447 1.746838 0.000000 9 C 1.504347 2.144295 2.106260 0.000000 10 H 2.551594 3.641230 2.630380 2.262912 0.000000 11 C 2.569493 2.843886 2.771893 1.485709 3.337417 12 H 2.971203 2.829756 3.313846 2.144527 4.284717 13 H 3.479841 3.866552 3.691370 2.131196 3.586287 14 H 2.757636 3.054511 2.518952 2.131925 3.512866 15 C 2.540754 2.579587 3.423585 3.373106 3.871027 16 H 2.742475 2.708978 3.789488 3.111486 4.002900 17 H 2.842143 2.481169 3.612415 3.905291 4.678403 18 H 3.481479 3.640358 4.274363 4.255726 4.313437 19 O 2.450870 3.319161 2.999027 2.776120 1.877872 20 O 2.826532 3.894632 2.905401 2.954780 0.972380 21 O 2.478197 2.961178 3.329892 1.366100 2.716651 22 H 2.560669 3.169162 3.454048 1.899358 2.461528 11 12 13 14 15 11 C 0.000000 12 H 1.098796 0.000000 13 H 1.089505 1.764132 0.000000 14 H 1.089604 1.765174 1.772809 0.000000 15 C 4.699009 4.839918 5.439164 5.189891 0.000000 16 H 4.361585 4.392291 4.987854 5.050882 1.089353 17 H 5.046709 5.012226 5.912746 5.442056 1.089286 18 H 5.656991 5.867259 6.320667 6.152214 1.089254 19 O 4.233940 4.873112 4.700776 4.620013 2.318455 20 O 4.176615 5.051564 4.518253 4.321461 3.618972 21 O 2.378787 2.774653 2.580268 3.303782 3.280851 22 H 3.197308 3.655106 3.441929 3.998851 2.750178 16 17 18 19 20 16 H 0.000000 17 H 1.761710 0.000000 18 H 1.773708 1.767626 0.000000 19 O 2.641573 3.279607 2.500593 0.000000 20 O 3.955674 4.457493 3.855332 1.420185 0.000000 21 O 2.659563 4.007255 4.008241 2.771925 3.300860 22 H 2.217579 3.656686 3.286491 2.020074 2.794192 21 22 21 O 0.000000 22 H 0.964901 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 6 0 -2.163104 -0.081434 1.122288 2 1 0 -2.193618 -0.903217 1.838652 3 1 0 -1.997841 0.846649 1.665670 4 1 0 -3.125835 -0.024949 0.615225 5 6 0 -1.046890 -0.314397 0.116858 6 6 0 0.310231 -0.499657 0.829112 7 1 0 0.417972 -1.569515 1.063125 8 1 0 0.290998 0.012587 1.792695 9 6 0 1.524918 -0.014597 0.085934 10 1 0 0.324302 1.899433 -0.039681 11 6 0 2.852151 -0.134301 0.742786 12 1 0 3.202311 -1.175801 0.746957 13 1 0 3.598707 0.459180 0.216044 14 1 0 2.802963 0.199566 1.778812 15 6 0 -1.376280 -1.496404 -0.788789 16 1 0 -0.553263 -1.738629 -1.460101 17 1 0 -1.576814 -2.373165 -0.174282 18 1 0 -2.264649 -1.279422 -1.380561 19 8 0 -0.976385 0.787178 -0.812666 20 8 0 -0.640403 1.984602 -0.126941 21 8 0 1.585014 -0.168611 -1.270125 22 1 0 0.722810 0.066672 -1.633828 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3008644 1.1609001 1.0892939 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 517.2493390253 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 = 517.2346179767 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.47D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-b06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000406 0.000049 0.000021 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 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) = -462.035293136 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, 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 6 -0.000033558 0.000005512 0.000003259 2 1 0.000004474 0.000014294 -0.000017512 3 1 -0.000001606 -0.000021119 -0.000013731 4 1 0.000005617 -0.000003325 0.000015120 5 6 0.000001067 -0.000023866 0.000053287 6 6 0.000016781 0.000030371 -0.000002957 7 1 -0.000004401 0.000023571 0.000015277 8 1 -0.000002737 0.000001919 -0.000016226 9 6 0.000051214 -0.000050124 0.000011743 10 1 -0.000089270 -0.000012132 0.000008077 11 6 -0.000007497 -0.000004112 0.000008575 12 1 -0.000007360 0.000017350 -0.000012900 13 1 -0.000000912 -0.000000124 0.000016386 14 1 0.000003296 -0.000008458 -0.000012030 15 6 -0.000006534 -0.000011076 -0.000027791 16 1 -0.000012275 -0.000003651 0.000008690 17 1 0.000003512 0.000021915 -0.000011434 18 1 0.000007324 -0.000009678 0.000003874 19 8 -0.000095508 0.000022126 0.000024584 20 8 0.000104856 0.000003093 -0.000020393 21 8 0.000046058 0.000014595 -0.000007486 22 1 0.000017459 -0.000007080 -0.000026411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104856 RMS 0.000027517 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 0.000247396 RMS 0.000039409 Search for a local minimum. Step number 10 out of a maximum of 112 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 3 2 5 4 6 7 8 9 10 DE= -9.62D-07 DEPred=-1.41D-06 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 6.25D-03 DXNew= 2.1213D-01 1.8751D-02 Trust test= 6.81D-01 RLast= 6.25D-03 DXMaxT set to 1.26D-01 ITU= 1 1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00283 0.00341 0.00389 0.00790 0.01156 Eigenvalues --- 0.01245 0.01664 0.02675 0.03360 0.04315 Eigenvalues --- 0.05173 0.05412 0.05594 0.05640 0.05712 Eigenvalues --- 0.05738 0.05893 0.07282 0.07293 0.08033 Eigenvalues --- 0.09830 0.13741 0.15567 0.15890 0.15987 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16206 0.16359 0.16716 0.18638 0.19634 Eigenvalues --- 0.21924 0.23272 0.24071 0.27688 0.29319 Eigenvalues --- 0.29883 0.30245 0.32836 0.32864 0.33051 Eigenvalues --- 0.33809 0.34039 0.34100 0.34176 0.34194 Eigenvalues --- 0.34209 0.34246 0.34275 0.34427 0.36428 Eigenvalues --- 0.38031 0.49618 0.49842 0.51895 0.53833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.85497411D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65848 0.23965 0.04320 0.02494 0.03372 Iteration 1 RMS(Cart)= 0.00093853 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06096 -0.00002 -0.00004 -0.00003 -0.00007 2.06089 R2 2.05617 -0.00002 -0.00006 -0.00001 -0.00007 2.05610 R3 2.05898 -0.00001 -0.00005 0.00001 -0.00005 2.05893 R4 2.87282 0.00001 -0.00002 -0.00007 -0.00009 2.87273 R5 2.91741 0.00008 0.00011 -0.00014 -0.00003 2.91738 R6 2.88196 0.00002 0.00004 -0.00011 -0.00006 2.88190 R7 2.72701 0.00000 0.00003 -0.00009 -0.00006 2.72695 R8 2.07953 -0.00002 -0.00006 -0.00002 -0.00007 2.07946 R9 2.06254 -0.00001 -0.00007 0.00003 -0.00004 2.06250 R10 2.84280 0.00008 -0.00001 0.00010 0.00010 2.84290 R11 2.80758 -0.00001 0.00001 -0.00011 -0.00011 2.80748 R12 2.58155 0.00004 -0.00002 0.00005 0.00003 2.58158 R13 1.83753 -0.00009 -0.00012 0.00002 -0.00010 1.83743 R14 2.07642 -0.00002 -0.00005 -0.00002 -0.00008 2.07635 R15 2.05887 -0.00001 -0.00006 0.00002 -0.00004 2.05883 R16 2.05905 -0.00001 -0.00007 0.00003 -0.00004 2.05902 R17 2.05858 -0.00001 -0.00005 0.00000 -0.00005 2.05853 R18 2.05845 -0.00002 -0.00006 0.00000 -0.00006 2.05839 R19 2.05839 -0.00001 -0.00005 0.00000 -0.00005 2.05835 R20 2.68376 -0.00001 -0.00019 0.00030 0.00010 2.68386 R21 1.82340 -0.00001 -0.00012 0.00011 0.00000 1.82340 A1 1.89540 0.00000 -0.00005 0.00009 0.00005 1.89544 A2 1.89655 0.00000 -0.00004 0.00007 0.00003 1.89658 A3 1.91717 -0.00001 0.00001 -0.00009 -0.00008 1.91709 A4 1.89906 0.00000 -0.00001 0.00005 0.00004 1.89910 A5 1.92780 0.00000 0.00007 -0.00016 -0.00009 1.92771 A6 1.92722 0.00002 0.00001 0.00005 0.00006 1.92728 A7 1.93768 -0.00001 0.00005 -0.00017 -0.00012 1.93756 A8 1.93150 0.00000 -0.00002 -0.00005 -0.00008 1.93143 A9 1.92293 -0.00002 -0.00005 -0.00001 -0.00007 1.92286 A10 1.95070 0.00001 0.00002 0.00002 0.00004 1.95074 A11 1.92392 0.00003 0.00007 0.00011 0.00018 1.92410 A12 1.79228 -0.00001 -0.00007 0.00013 0.00006 1.79234 A13 1.87637 -0.00006 0.00006 -0.00022 -0.00016 1.87621 A14 1.91293 -0.00008 0.00003 -0.00035 -0.00031 1.91262 A15 2.02995 0.00025 0.00031 0.00031 0.00062 2.03056 A16 1.84447 0.00003 -0.00001 -0.00012 -0.00013 1.84434 A17 1.91716 -0.00008 -0.00025 0.00028 0.00002 1.91718 A18 1.87449 -0.00007 -0.00016 0.00006 -0.00010 1.87439 A19 2.06796 -0.00007 -0.00004 -0.00015 -0.00019 2.06777 A20 2.08238 0.00013 0.00000 0.00045 0.00045 2.08283 A21 1.97195 -0.00006 0.00001 -0.00017 -0.00015 1.97180 A22 1.94199 -0.00002 -0.00005 -0.00006 -0.00011 1.94189 A23 1.93317 0.00001 -0.00003 0.00009 0.00006 1.93323 A24 1.93409 0.00001 0.00002 0.00002 0.00004 1.93413 A25 1.87527 0.00000 0.00003 -0.00004 0.00000 1.87527 A26 1.87676 0.00000 0.00002 0.00001 0.00003 1.87679 A27 1.90045 -0.00001 0.00001 -0.00003 -0.00002 1.90043 A28 1.95531 0.00001 -0.00001 0.00005 0.00004 1.95536 A29 1.90561 -0.00001 -0.00001 -0.00001 -0.00002 1.90558 A30 1.92238 0.00001 0.00008 -0.00013 -0.00004 1.92233 A31 1.88364 0.00000 -0.00005 0.00005 0.00001 1.88364 A32 1.90252 -0.00001 0.00000 0.00003 0.00003 1.90255 A33 1.89302 0.00000 -0.00001 0.00001 -0.00001 1.89301 A34 1.92215 0.00000 0.00004 0.00000 0.00004 1.92219 A35 1.77643 -0.00002 -0.00010 0.00017 0.00007 1.77651 A36 1.88322 0.00006 0.00016 -0.00005 0.00011 1.88333 D1 -0.97784 0.00001 -0.00044 0.00081 0.00037 -0.97748 D2 1.19890 0.00001 -0.00040 0.00067 0.00027 1.19918 D3 -3.11422 -0.00001 -0.00053 0.00080 0.00027 -3.11395 D4 1.11252 0.00000 -0.00045 0.00076 0.00031 1.11284 D5 -2.99392 0.00000 -0.00041 0.00063 0.00022 -2.99370 D6 -1.02385 -0.00002 -0.00054 0.00075 0.00021 -1.02364 D7 -3.06928 0.00001 -0.00041 0.00076 0.00035 -3.06893 D8 -0.89253 0.00001 -0.00036 0.00062 0.00026 -0.89227 D9 1.07753 -0.00001 -0.00049 0.00074 0.00025 1.07778 D10 1.53969 -0.00003 0.00041 -0.00210 -0.00169 1.53800 D11 -0.45704 0.00001 0.00037 -0.00167 -0.00130 -0.45834 D12 -2.58667 -0.00001 0.00033 -0.00169 -0.00136 -2.58803 D13 -0.62617 -0.00003 0.00039 -0.00192 -0.00153 -0.62771 D14 -2.62291 0.00002 0.00035 -0.00149 -0.00114 -2.62405 D15 1.53065 -0.00001 0.00031 -0.00151 -0.00120 1.52945 D16 -2.60769 -0.00004 0.00042 -0.00216 -0.00174 -2.60943 D17 1.67876 0.00000 0.00039 -0.00173 -0.00134 1.67742 D18 -0.45087 -0.00002 0.00035 -0.00175 -0.00140 -0.45227 D19 -3.05369 0.00000 -0.00026 0.00057 0.00031 -3.05338 D20 -0.96815 0.00000 -0.00033 0.00066 0.00033 -0.96782 D21 1.10874 -0.00001 -0.00031 0.00058 0.00028 1.10902 D22 -0.88436 -0.00001 -0.00019 0.00032 0.00013 -0.88423 D23 1.20118 -0.00002 -0.00027 0.00041 0.00014 1.20132 D24 -3.00512 -0.00002 -0.00025 0.00034 0.00009 -3.00503 D25 1.17756 0.00002 -0.00015 0.00054 0.00039 1.17795 D26 -3.02009 0.00002 -0.00022 0.00063 0.00041 -3.01968 D27 -0.94320 0.00002 -0.00020 0.00055 0.00036 -0.94285 D28 1.10789 0.00002 0.00045 0.00130 0.00176 1.10965 D29 -1.03657 0.00002 0.00038 0.00145 0.00183 -1.03474 D30 -3.11728 0.00001 0.00037 0.00131 0.00167 -3.11561 D31 3.11212 0.00000 -0.00100 0.00145 0.00044 3.11256 D32 -0.64902 -0.00003 -0.00105 0.00161 0.00057 -0.64845 D33 -1.03550 0.00004 -0.00091 0.00161 0.00070 -1.03480 D34 1.48655 0.00001 -0.00095 0.00178 0.00083 1.48738 D35 0.96238 -0.00001 -0.00113 0.00164 0.00051 0.96288 D36 -2.79876 -0.00004 -0.00118 0.00181 0.00063 -2.79813 D37 1.29483 0.00003 -0.00053 0.00169 0.00117 1.29599 D38 -2.90362 0.00003 -0.00054 0.00167 0.00113 -2.90249 D39 -0.79239 0.00003 -0.00053 0.00170 0.00117 -0.79122 D40 -1.26442 -0.00001 -0.00048 0.00133 0.00084 -1.26358 D41 0.82032 -0.00001 -0.00049 0.00130 0.00081 0.82112 D42 2.93155 -0.00001 -0.00049 0.00133 0.00085 2.93239 D43 0.74996 0.00002 0.00101 -0.00141 -0.00040 0.74956 D44 -2.97925 -0.00002 0.00095 -0.00126 -0.00030 -2.97955 D45 1.41076 -0.00004 -0.00039 -0.00281 -0.00319 1.40757 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.004005 0.001800 NO RMS Displacement 0.000938 0.001200 YES Predicted change in Energy=-4.259506D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.158995 -0.123308 1.129753 2 1 0 -2.188777 -0.974271 1.811174 3 1 0 -1.987815 0.780633 1.710636 4 1 0 -3.123982 -0.042523 0.630378 5 6 0 -1.048509 -0.317559 0.109930 6 6 0 0.311225 -0.537346 0.807193 7 1 0 0.415199 -1.616266 0.996940 8 1 0 0.298508 -0.064849 1.790959 9 6 0 1.524949 -0.027524 0.079062 10 1 0 0.331663 1.893405 0.040779 11 6 0 2.854321 -0.180469 0.724462 12 1 0 3.199875 -1.222645 0.682913 13 1 0 3.601283 0.431653 0.220144 14 1 0 2.810926 0.109350 1.773899 15 6 0 -1.386603 -1.459285 -0.842900 16 1 0 -0.567671 -1.676150 -1.527703 17 1 0 -1.587672 -2.360282 -0.264757 18 1 0 -2.276855 -1.214404 -1.420746 19 8 0 -0.978582 0.821907 -0.772727 20 8 0 -0.632742 1.987905 -0.039295 21 8 0 1.578792 -0.125222 -1.282489 22 1 0 0.716174 0.128598 -1.632483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090577 0.000000 3 H 1.088043 1.769232 0.000000 4 H 1.089541 1.771169 1.770711 0.000000 5 C 1.520182 2.150746 2.156520 2.157336 0.000000 6 C 2.525364 2.729266 2.799797 3.475163 1.543813 7 H 2.978765 2.802825 3.468279 3.890608 2.148457 8 H 2.545571 2.648404 2.438967 3.613984 2.168911 9 C 3.832045 4.205746 3.956597 4.681531 2.589934 10 H 3.384727 4.208382 3.067028 4.004613 2.607301 11 C 5.029997 5.219569 5.034137 5.980635 3.953294 12 H 5.488688 5.511101 5.655215 6.433243 4.381353 13 H 5.858001 6.167073 5.794943 6.754429 4.711054 14 H 5.016889 5.115922 4.845879 6.045977 4.224487 15 C 2.504553 2.814752 3.449527 2.682583 1.525035 16 H 3.464925 3.777396 4.305744 3.723007 2.181471 17 H 2.697243 2.567458 3.731975 2.921219 2.145648 18 H 2.776585 3.242025 3.724146 2.509589 2.157807 19 O 2.430275 3.371553 2.680922 2.705306 1.443037 20 O 2.855406 3.823606 2.521108 3.282892 2.347402 21 O 4.448592 4.948355 4.743423 5.077597 2.979688 22 H 3.994997 4.638300 4.348925 4.460563 2.519755 6 7 8 9 10 6 C 0.000000 7 H 1.100401 0.000000 8 H 1.091427 1.746706 0.000000 9 C 1.504400 2.144329 2.106215 0.000000 10 H 2.548796 3.638545 2.626593 2.261717 0.000000 11 C 2.569347 2.843427 2.771817 1.485653 3.336492 12 H 2.971427 2.829836 3.314542 2.144371 4.283543 13 H 3.479664 3.866331 3.690840 2.131175 3.585987 14 H 2.757035 3.053020 2.518508 2.131888 3.511881 15 C 2.540748 2.579950 3.423634 3.372994 3.869607 16 H 2.742457 2.709878 3.789470 3.111064 4.001332 17 H 2.842179 2.481316 3.612846 3.904918 4.676649 18 H 3.481419 3.640584 4.274227 4.255798 4.312643 19 O 2.450983 3.319493 2.998297 2.777543 1.877935 20 O 2.825687 3.893843 2.903593 2.954926 0.972326 21 O 2.478577 2.961918 3.329994 1.366114 2.716841 22 H 2.561149 3.170015 3.454247 1.899441 2.462153 11 12 13 14 15 11 C 0.000000 12 H 1.098756 0.000000 13 H 1.089487 1.764082 0.000000 14 H 1.089586 1.765147 1.772766 0.000000 15 C 4.698663 4.839409 5.439183 5.189172 0.000000 16 H 4.361117 4.391684 4.987783 5.050100 1.089327 17 H 5.045934 5.011278 5.912299 5.440852 1.089254 18 H 5.656846 5.866857 6.320959 6.151715 1.089230 19 O 4.235267 4.874278 4.702473 4.620976 2.318457 20 O 4.176695 5.051551 4.518428 4.321515 3.619007 21 O 2.378630 2.773996 2.580403 3.303739 3.281239 22 H 3.197247 3.654543 3.442081 3.998975 2.750724 16 17 18 19 20 16 H 0.000000 17 H 1.761668 0.000000 18 H 1.773685 1.767574 0.000000 19 O 2.641803 3.279535 2.500401 0.000000 20 O 3.955363 4.457517 3.855684 1.420239 0.000000 21 O 2.659476 4.007215 4.008921 2.774361 3.301776 22 H 2.217284 3.656898 3.287356 2.022883 2.795504 21 22 21 O 0.000000 22 H 0.964899 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 6 0 -2.163372 -0.082210 1.122305 2 1 0 -2.192884 -0.903887 1.838778 3 1 0 -1.998831 0.846106 1.665436 4 1 0 -3.126249 -0.026758 0.615458 5 6 0 -1.047128 -0.314271 0.116771 6 6 0 0.310111 -0.498537 0.829026 7 1 0 0.417706 -1.568054 1.064483 8 1 0 0.290616 0.014852 1.791971 9 6 0 1.525205 -0.014432 0.085784 10 1 0 0.324036 1.897900 -0.038876 11 6 0 2.852054 -0.134231 0.743268 12 1 0 3.202194 -1.175697 0.747222 13 1 0 3.598874 0.459433 0.217147 14 1 0 2.802332 0.199269 1.779367 15 6 0 -1.375767 -1.496538 -0.788753 16 1 0 -0.552606 -1.738391 -1.459981 17 1 0 -1.575849 -2.373304 -0.174162 18 1 0 -2.264221 -1.280106 -1.380554 19 8 0 -0.977709 0.787366 -0.812708 20 8 0 -0.640357 1.984691 -0.127371 21 8 0 1.586085 -0.169063 -1.270184 22 1 0 0.724118 0.066004 -1.634584 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3007407 1.1606004 1.0890768 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 517.2219524111 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 = 517.2072297546 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.47D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-b06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 0.000055 -0.000067 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 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) = -462.035293464 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, 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 6 -0.000020404 0.000000482 0.000016897 2 1 -0.000008299 0.000001542 0.000008423 3 1 -0.000004192 0.000004620 0.000004474 4 1 -0.000002433 -0.000001341 0.000005639 5 6 0.000013078 -0.000006388 0.000014740 6 6 -0.000002097 0.000016262 -0.000013130 7 1 0.000001207 -0.000002563 0.000011293 8 1 0.000013915 0.000006648 0.000001412 9 6 0.000007390 -0.000022738 0.000011011 10 1 -0.000009216 0.000004873 -0.000020037 11 6 0.000008208 0.000004964 0.000023444 12 1 0.000003167 -0.000003518 -0.000009813 13 1 0.000008868 0.000006406 0.000007241 14 1 0.000002394 -0.000005012 -0.000003668 15 6 0.000002509 -0.000005787 -0.000030445 16 1 -0.000004442 -0.000007123 -0.000003642 17 1 -0.000002269 0.000001725 -0.000003092 18 1 -0.000004247 -0.000008213 -0.000008252 19 8 0.000052692 0.000018262 0.000002271 20 8 -0.000013537 -0.000018739 0.000004804 21 8 -0.000051879 0.000025885 0.000006936 22 1 0.000009588 -0.000010245 -0.000026505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052692 RMS 0.000014340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053869 RMS 0.000013097 Search for a local minimum. Step number 11 out of a maximum of 112 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 3 2 5 4 6 7 8 9 10 11 DE= -3.28D-07 DEPred=-4.26D-07 R= 7.69D-01 Trust test= 7.69D-01 RLast= 6.99D-03 DXMaxT set to 1.26D-01 ITU= 0 1 1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00239 0.00301 0.00385 0.00726 0.01221 Eigenvalues --- 0.01632 0.01734 0.02727 0.03367 0.04300 Eigenvalues --- 0.05175 0.05420 0.05580 0.05650 0.05712 Eigenvalues --- 0.05734 0.05933 0.07280 0.07293 0.08035 Eigenvalues --- 0.09929 0.13903 0.15611 0.15886 0.15983 Eigenvalues --- 0.15999 0.16000 0.16000 0.16008 0.16022 Eigenvalues --- 0.16201 0.16613 0.17022 0.18543 0.20136 Eigenvalues --- 0.21876 0.23696 0.25812 0.27732 0.29444 Eigenvalues --- 0.30064 0.31053 0.32822 0.33028 0.33667 Eigenvalues --- 0.33802 0.34036 0.34109 0.34184 0.34202 Eigenvalues --- 0.34222 0.34271 0.34393 0.34510 0.36861 Eigenvalues --- 0.37624 0.49239 0.49876 0.51800 0.53721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.44605233D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84458 0.15349 -0.00231 0.00703 -0.00279 Iteration 1 RMS(Cart)= 0.00105116 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06089 0.00000 0.00001 -0.00003 -0.00001 2.06088 R2 2.05610 0.00001 0.00001 -0.00001 0.00000 2.05610 R3 2.05893 0.00000 0.00001 -0.00002 -0.00001 2.05892 R4 2.87273 0.00005 0.00003 0.00009 0.00011 2.87284 R5 2.91738 0.00000 0.00001 -0.00006 -0.00005 2.91734 R6 2.88190 0.00004 0.00002 0.00005 0.00007 2.88197 R7 2.72695 0.00001 0.00001 -0.00007 -0.00006 2.72689 R8 2.07946 0.00000 0.00001 -0.00002 0.00000 2.07945 R9 2.06250 0.00000 0.00001 0.00000 0.00001 2.06251 R10 2.84290 -0.00002 -0.00001 -0.00002 -0.00003 2.84288 R11 2.80748 0.00003 0.00002 -0.00001 0.00001 2.80749 R12 2.58158 0.00002 0.00000 0.00003 0.00002 2.58160 R13 1.83743 -0.00001 0.00002 -0.00009 -0.00007 1.83736 R14 2.07635 0.00001 0.00002 -0.00002 -0.00001 2.07634 R15 2.05883 0.00001 0.00001 0.00000 0.00001 2.05884 R16 2.05902 -0.00001 0.00001 -0.00002 -0.00002 2.05900 R17 2.05853 0.00000 0.00001 -0.00002 -0.00001 2.05852 R18 2.05839 0.00000 0.00001 -0.00003 -0.00002 2.05837 R19 2.05835 0.00001 0.00001 0.00000 0.00001 2.05835 R20 2.68386 -0.00002 -0.00002 -0.00004 -0.00006 2.68380 R21 1.82340 0.00000 0.00000 0.00000 0.00000 1.82340 A1 1.89544 -0.00001 -0.00001 0.00000 -0.00001 1.89544 A2 1.89658 -0.00001 -0.00001 -0.00001 -0.00002 1.89656 A3 1.91709 0.00001 0.00001 0.00003 0.00004 1.91713 A4 1.89910 -0.00001 -0.00001 -0.00001 -0.00002 1.89908 A5 1.92771 0.00000 0.00002 -0.00006 -0.00004 1.92767 A6 1.92728 0.00000 -0.00001 0.00006 0.00005 1.92733 A7 1.93756 0.00000 0.00002 -0.00001 0.00001 1.93757 A8 1.93143 0.00000 0.00001 0.00004 0.00006 1.93148 A9 1.92286 0.00001 0.00002 0.00000 0.00002 1.92288 A10 1.95074 0.00000 0.00000 0.00006 0.00006 1.95080 A11 1.92410 -0.00001 -0.00004 -0.00004 -0.00008 1.92402 A12 1.79234 -0.00001 -0.00001 -0.00006 -0.00007 1.79227 A13 1.87621 0.00000 0.00003 -0.00008 -0.00005 1.87616 A14 1.91262 0.00003 0.00005 -0.00005 0.00000 1.91262 A15 2.03056 -0.00003 -0.00010 0.00012 0.00002 2.03058 A16 1.84434 -0.00001 0.00002 -0.00007 -0.00005 1.84428 A17 1.91718 0.00002 0.00000 0.00015 0.00015 1.91733 A18 1.87439 -0.00001 0.00001 -0.00009 -0.00008 1.87431 A19 2.06777 0.00000 0.00003 -0.00004 -0.00001 2.06776 A20 2.08283 -0.00002 -0.00007 0.00022 0.00015 2.08298 A21 1.97180 0.00002 0.00003 0.00003 0.00005 1.97185 A22 1.94189 -0.00001 0.00002 -0.00008 -0.00006 1.94183 A23 1.93323 0.00001 -0.00001 0.00011 0.00010 1.93334 A24 1.93413 0.00000 -0.00001 0.00002 0.00002 1.93415 A25 1.87527 0.00000 0.00000 -0.00004 -0.00004 1.87523 A26 1.87679 0.00000 -0.00001 0.00002 0.00001 1.87680 A27 1.90043 -0.00001 0.00000 -0.00004 -0.00004 1.90039 A28 1.95536 0.00001 -0.00001 0.00009 0.00008 1.95544 A29 1.90558 0.00000 0.00000 -0.00005 -0.00004 1.90554 A30 1.92233 0.00001 0.00001 0.00003 0.00004 1.92237 A31 1.88364 0.00000 0.00000 -0.00001 -0.00001 1.88363 A32 1.90255 -0.00001 -0.00001 -0.00002 -0.00003 1.90252 A33 1.89301 -0.00001 0.00000 -0.00005 -0.00005 1.89297 A34 1.92219 0.00002 0.00000 -0.00003 -0.00002 1.92216 A35 1.77651 -0.00001 0.00000 -0.00007 -0.00007 1.77644 A36 1.88333 0.00005 0.00000 0.00028 0.00028 1.88360 D1 -0.97748 0.00000 -0.00007 0.00044 0.00037 -0.97710 D2 1.19918 0.00001 -0.00005 0.00055 0.00050 1.19968 D3 -3.11395 0.00000 -0.00004 0.00049 0.00045 -3.11350 D4 1.11284 0.00000 -0.00006 0.00042 0.00036 1.11320 D5 -2.99370 0.00001 -0.00004 0.00053 0.00049 -2.99321 D6 -1.02364 0.00000 -0.00003 0.00048 0.00044 -1.02320 D7 -3.06893 0.00000 -0.00006 0.00040 0.00034 -3.06858 D8 -0.89227 0.00000 -0.00004 0.00051 0.00047 -0.89180 D9 1.07778 0.00000 -0.00004 0.00046 0.00042 1.07821 D10 1.53800 0.00000 0.00017 -0.00133 -0.00116 1.53684 D11 -0.45834 0.00000 0.00011 -0.00119 -0.00107 -0.45941 D12 -2.58803 0.00001 0.00013 -0.00111 -0.00098 -2.58901 D13 -0.62771 0.00000 0.00015 -0.00143 -0.00128 -0.62899 D14 -2.62405 -0.00001 0.00008 -0.00128 -0.00120 -2.62524 D15 1.52945 0.00000 0.00010 -0.00121 -0.00111 1.52835 D16 -2.60943 0.00001 0.00018 -0.00137 -0.00118 -2.61061 D17 1.67742 0.00000 0.00012 -0.00122 -0.00110 1.67632 D18 -0.45227 0.00001 0.00014 -0.00115 -0.00101 -0.45328 D19 -3.05338 0.00000 -0.00006 0.00040 0.00034 -3.05303 D20 -0.96782 0.00000 -0.00006 0.00042 0.00036 -0.96747 D21 1.10902 0.00000 -0.00005 0.00035 0.00029 1.10931 D22 -0.88423 0.00001 -0.00003 0.00047 0.00044 -0.88379 D23 1.20132 0.00001 -0.00003 0.00048 0.00045 1.20177 D24 -3.00503 0.00001 -0.00002 0.00041 0.00039 -3.00464 D25 1.17795 0.00000 -0.00008 0.00042 0.00034 1.17828 D26 -3.01968 0.00000 -0.00008 0.00043 0.00035 -3.01933 D27 -0.94285 -0.00001 -0.00007 0.00036 0.00029 -0.94256 D28 1.10965 -0.00001 -0.00014 0.00002 -0.00012 1.10953 D29 -1.03474 -0.00001 -0.00015 0.00006 -0.00009 -1.03483 D30 -3.11561 0.00000 -0.00012 0.00004 -0.00008 -3.11570 D31 3.11256 0.00001 -0.00012 0.00149 0.00137 3.11393 D32 -0.64845 0.00002 -0.00014 0.00185 0.00171 -0.64674 D33 -1.03480 0.00000 -0.00016 0.00160 0.00144 -1.03336 D34 1.48738 0.00001 -0.00018 0.00196 0.00178 1.48916 D35 0.96288 0.00000 -0.00013 0.00154 0.00141 0.96429 D36 -2.79813 0.00001 -0.00015 0.00190 0.00175 -2.79638 D37 1.29599 0.00001 -0.00018 0.00156 0.00138 1.29737 D38 -2.90249 0.00000 -0.00017 0.00154 0.00136 -2.90113 D39 -0.79122 0.00001 -0.00018 0.00157 0.00139 -0.78983 D40 -1.26358 0.00001 -0.00013 0.00115 0.00102 -1.26255 D41 0.82112 0.00001 -0.00012 0.00113 0.00101 0.82213 D42 2.93239 0.00001 -0.00013 0.00116 0.00103 2.93343 D43 0.74956 -0.00001 0.00004 -0.00099 -0.00095 0.74861 D44 -2.97955 0.00000 0.00003 -0.00067 -0.00065 -2.98020 D45 1.40757 0.00003 0.00066 0.00091 0.00157 1.40913 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004679 0.001800 NO RMS Displacement 0.001051 0.001200 YES Predicted change in Energy=-1.158483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.159288 -0.123505 1.129678 2 1 0 -2.188671 -0.974190 1.811450 3 1 0 -1.988762 0.780782 1.710214 4 1 0 -3.124250 -0.043515 0.630140 5 6 0 -1.048442 -0.317439 0.110097 6 6 0 0.311204 -0.536584 0.807678 7 1 0 0.414992 -1.615305 0.998641 8 1 0 0.298458 -0.063035 1.790944 9 6 0 1.525013 -0.027544 0.079172 10 1 0 0.330969 1.894712 0.039951 11 6 0 2.854508 -0.181515 0.724092 12 1 0 3.199879 -1.223687 0.681031 13 1 0 3.601521 0.431155 0.220504 14 1 0 2.811381 0.106874 1.773925 15 6 0 -1.385866 -1.459320 -0.842844 16 1 0 -0.566585 -1.676188 -1.527220 17 1 0 -1.587123 -2.360259 -0.264699 18 1 0 -2.275869 -1.214668 -1.421177 19 8 0 -0.978686 0.821957 -0.772613 20 8 0 -0.633586 1.988113 -0.039148 21 8 0 1.578306 -0.124671 -1.282453 22 1 0 0.715611 0.129180 -1.632239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090570 0.000000 3 H 1.088042 1.769220 0.000000 4 H 1.089536 1.771146 1.770694 0.000000 5 C 1.520242 2.150825 2.156541 2.157419 0.000000 6 C 2.525401 2.729182 2.799977 3.475195 1.543788 7 H 2.978180 2.801918 3.467795 3.890057 2.148396 8 H 2.545868 2.648855 2.439246 3.614246 2.168895 9 C 3.832342 4.205755 3.957311 4.681823 2.589916 10 H 3.385569 4.209203 3.067861 4.005444 2.607931 11 C 5.030508 5.219611 5.035446 5.981088 3.953288 12 H 5.489294 5.511494 5.656776 6.433506 4.381265 13 H 5.858427 6.167044 5.795925 6.754932 4.711130 14 H 5.017537 5.115724 4.847638 6.046700 4.224524 15 C 2.504681 2.815159 3.449587 2.682566 1.525072 16 H 3.465059 3.777656 4.305842 3.723100 2.181557 17 H 2.697171 2.567770 3.731989 2.920753 2.145638 18 H 2.776885 3.242732 3.724227 2.509831 2.157869 19 O 2.430315 3.371586 2.680743 2.705587 1.443006 20 O 2.855319 3.823381 2.520798 3.283118 2.347328 21 O 4.448369 4.948135 4.743404 5.077266 2.979289 22 H 3.994631 4.638024 4.348587 4.460124 2.519342 6 7 8 9 10 6 C 0.000000 7 H 1.100398 0.000000 8 H 1.091432 1.746672 0.000000 9 C 1.504385 2.144423 2.106148 0.000000 10 H 2.549705 3.639555 2.626748 2.263260 0.000000 11 C 2.569330 2.842951 2.772292 1.485660 3.338714 12 H 2.971968 2.830165 3.316212 2.144334 4.285562 13 H 3.479580 3.866195 3.690628 2.131260 3.587633 14 H 2.756548 3.051172 2.518719 2.131901 3.515036 15 C 2.540809 2.580404 3.423944 3.372434 3.869932 16 H 2.742437 2.710567 3.789561 3.110194 4.001619 17 H 2.842433 2.481823 3.613630 3.904509 4.677249 18 H 3.481457 3.640984 4.274475 4.255234 4.312626 19 O 2.450871 3.319627 2.997687 2.777715 1.877833 20 O 2.825569 3.893731 2.902611 2.955744 0.972289 21 O 2.478683 2.962884 3.329802 1.366125 2.717077 22 H 2.561246 3.170982 3.453859 1.899637 2.461965 11 12 13 14 15 11 C 0.000000 12 H 1.098753 0.000000 13 H 1.089493 1.764059 0.000000 14 H 1.089577 1.765146 1.772737 0.000000 15 C 4.697749 4.838055 5.438625 5.188192 0.000000 16 H 4.359625 4.389462 4.986837 5.048517 1.089323 17 H 5.045068 5.010148 5.911805 5.439630 1.089241 18 H 5.656001 5.865422 6.320409 6.151038 1.089233 19 O 4.235617 4.874233 4.702904 4.621776 2.318395 20 O 4.178112 5.052699 4.519698 4.323667 3.618929 21 O 2.378686 2.773555 2.580934 3.303867 3.280375 22 H 3.197453 3.654183 3.442720 3.999338 2.750033 16 17 18 19 20 16 H 0.000000 17 H 1.761650 0.000000 18 H 1.773668 1.767538 0.000000 19 O 2.641967 3.279432 2.500233 0.000000 20 O 3.955496 4.457404 3.855503 1.420206 0.000000 21 O 2.658510 4.006696 4.007743 2.773851 3.301838 22 H 2.216846 3.656508 3.286248 2.022261 2.795336 21 22 21 O 0.000000 22 H 0.964901 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 6 0 -2.163621 -0.084204 1.121969 2 1 0 -2.192507 -0.906245 1.838039 3 1 0 -2.000083 0.844005 1.665587 4 1 0 -3.126455 -0.029419 0.614979 5 6 0 -1.046877 -0.314653 0.116529 6 6 0 0.310286 -0.498451 0.828997 7 1 0 0.418032 -1.567895 1.064702 8 1 0 0.290524 0.015091 1.791861 9 6 0 1.525355 -0.014063 0.085930 10 1 0 0.322790 1.899261 -0.038076 11 6 0 2.852331 -0.135052 0.742955 12 1 0 3.202646 -1.176462 0.744481 13 1 0 3.599032 0.459916 0.218126 14 1 0 2.802702 0.196084 1.779808 15 6 0 -1.374388 -1.496368 -0.790184 16 1 0 -0.550754 -1.737322 -1.461149 17 1 0 -1.574402 -2.373700 -0.176400 18 1 0 -2.262623 -1.279949 -1.382324 19 8 0 -0.977938 0.787774 -0.812001 20 8 0 -0.641776 1.984748 -0.125538 21 8 0 1.585822 -0.166883 -1.270274 22 1 0 0.723722 0.068262 -1.634311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3007208 1.1606023 1.0890453 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 517.2220831541 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 = 517.2073611294 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.47D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-b06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000482 0.000020 -0.000187 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 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) = -462.035293622 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, 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 6 0.000001000 -0.000000129 -0.000001797 2 1 -0.000004891 -0.000003833 0.000007221 3 1 -0.000001571 0.000002806 0.000005763 4 1 -0.000003078 -0.000001200 -0.000001145 5 6 0.000010466 -0.000019329 0.000022319 6 6 -0.000019463 0.000009041 -0.000012923 7 1 0.000003613 -0.000008452 0.000007195 8 1 0.000004162 0.000002882 0.000006432 9 6 -0.000007815 0.000000050 -0.000005051 10 1 -0.000009769 0.000009087 -0.000000044 11 6 0.000005641 0.000003061 0.000006442 12 1 0.000004594 -0.000006089 -0.000007064 13 1 0.000006944 0.000006153 0.000002494 14 1 -0.000002913 -0.000001155 -0.000001373 15 6 -0.000001819 -0.000009245 -0.000011093 16 1 0.000000340 -0.000002608 -0.000000446 17 1 -0.000002621 -0.000007924 0.000001314 18 1 -0.000003957 -0.000001975 -0.000002186 19 8 0.000004812 0.000031578 -0.000014301 20 8 0.000011005 -0.000003708 -0.000005015 21 8 -0.000013080 0.000003014 -0.000000132 22 1 0.000018401 -0.000002026 0.000003389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031578 RMS 0.000008489 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 0.000041482 RMS 0.000007366 Search for a local minimum. Step number 12 out of a maximum of 112 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 3 2 5 4 6 7 8 9 10 11 12 DE= -1.58D-07 DEPred=-1.16D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 6.50D-03 DXMaxT set to 1.26D-01 ITU= 0 0 1 1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00195 0.00296 0.00383 0.00656 0.01217 Eigenvalues --- 0.01639 0.01697 0.02734 0.03377 0.04369 Eigenvalues --- 0.05183 0.05427 0.05627 0.05655 0.05719 Eigenvalues --- 0.05751 0.05921 0.07282 0.07293 0.08060 Eigenvalues --- 0.09960 0.13890 0.15685 0.15853 0.15981 Eigenvalues --- 0.16000 0.16000 0.16001 0.16011 0.16096 Eigenvalues --- 0.16220 0.16670 0.17274 0.18513 0.20101 Eigenvalues --- 0.21953 0.23803 0.25877 0.27735 0.29435 Eigenvalues --- 0.30138 0.30980 0.32942 0.33093 0.33656 Eigenvalues --- 0.33851 0.34035 0.34104 0.34192 0.34218 Eigenvalues --- 0.34236 0.34287 0.34356 0.34456 0.37664 Eigenvalues --- 0.39265 0.49023 0.50063 0.52401 0.55104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.12657331D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35739 -0.29844 -0.06672 0.00899 -0.00121 Iteration 1 RMS(Cart)= 0.00062022 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06088 0.00001 -0.00001 0.00002 0.00002 2.06089 R2 2.05610 0.00001 0.00000 0.00002 0.00001 2.05612 R3 2.05892 0.00000 -0.00001 0.00001 0.00000 2.05893 R4 2.87284 0.00001 0.00004 0.00001 0.00005 2.87289 R5 2.91734 0.00000 -0.00001 -0.00006 -0.00008 2.91726 R6 2.88197 0.00003 0.00002 0.00006 0.00008 2.88205 R7 2.72689 0.00004 -0.00002 0.00013 0.00010 2.72699 R8 2.07945 0.00001 0.00000 0.00004 0.00003 2.07948 R9 2.06251 0.00001 0.00000 0.00003 0.00003 2.06254 R10 2.84288 0.00001 0.00000 0.00002 0.00002 2.84290 R11 2.80749 0.00001 0.00000 0.00002 0.00002 2.80751 R12 2.58160 0.00000 0.00001 -0.00002 -0.00001 2.58160 R13 1.83736 -0.00001 -0.00003 -0.00003 -0.00006 1.83730 R14 2.07634 0.00001 0.00000 0.00003 0.00002 2.07636 R15 2.05884 0.00001 0.00000 0.00002 0.00003 2.05887 R16 2.05900 0.00000 -0.00001 -0.00001 -0.00001 2.05899 R17 2.05852 0.00000 -0.00001 0.00000 0.00000 2.05852 R18 2.05837 0.00001 -0.00001 0.00003 0.00002 2.05839 R19 2.05835 0.00000 0.00000 0.00001 0.00001 2.05836 R20 2.68380 0.00000 -0.00002 0.00004 0.00002 2.68382 R21 1.82340 -0.00002 0.00000 -0.00004 -0.00004 1.82336 A1 1.89544 -0.00001 0.00000 -0.00002 -0.00002 1.89541 A2 1.89656 0.00000 -0.00001 -0.00002 -0.00002 1.89653 A3 1.91713 0.00001 0.00001 0.00004 0.00005 1.91718 A4 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A5 1.92767 0.00000 -0.00002 0.00002 0.00000 1.92767 A6 1.92733 0.00000 0.00002 -0.00002 0.00000 1.92733 A7 1.93757 0.00000 0.00000 -0.00003 -0.00003 1.93754 A8 1.93148 0.00000 0.00001 -0.00003 -0.00001 1.93147 A9 1.92288 0.00000 0.00000 0.00001 0.00001 1.92289 A10 1.95080 0.00000 0.00003 0.00000 0.00003 1.95083 A11 1.92402 0.00000 -0.00001 -0.00001 -0.00002 1.92400 A12 1.79227 0.00000 -0.00002 0.00005 0.00003 1.79230 A13 1.87616 0.00000 -0.00003 0.00003 0.00000 1.87616 A14 1.91262 0.00000 -0.00002 -0.00001 -0.00003 1.91259 A15 2.03058 0.00001 0.00005 0.00003 0.00008 2.03066 A16 1.84428 0.00000 -0.00003 -0.00004 -0.00007 1.84421 A17 1.91733 0.00000 0.00005 0.00003 0.00008 1.91741 A18 1.87431 -0.00001 -0.00004 -0.00004 -0.00008 1.87423 A19 2.06776 0.00000 -0.00002 0.00000 -0.00001 2.06774 A20 2.08298 0.00001 0.00008 0.00005 0.00014 2.08311 A21 1.97185 -0.00001 0.00001 -0.00009 -0.00008 1.97177 A22 1.94183 0.00000 -0.00003 -0.00001 -0.00004 1.94179 A23 1.93334 0.00001 0.00004 0.00004 0.00008 1.93342 A24 1.93415 0.00000 0.00001 -0.00004 -0.00003 1.93412 A25 1.87523 0.00000 -0.00001 -0.00002 -0.00003 1.87519 A26 1.87680 0.00000 0.00001 0.00004 0.00004 1.87684 A27 1.90039 0.00000 -0.00002 -0.00001 -0.00003 1.90036 A28 1.95544 0.00000 0.00003 -0.00001 0.00002 1.95546 A29 1.90554 0.00000 -0.00002 0.00002 0.00000 1.90554 A30 1.92237 0.00000 0.00001 -0.00001 0.00000 1.92237 A31 1.88363 0.00000 0.00000 0.00000 0.00000 1.88363 A32 1.90252 0.00000 -0.00001 0.00001 0.00001 1.90253 A33 1.89297 0.00000 -0.00002 -0.00002 -0.00004 1.89293 A34 1.92216 0.00002 -0.00001 0.00005 0.00004 1.92220 A35 1.77644 0.00001 -0.00003 0.00013 0.00010 1.77653 A36 1.88360 0.00001 0.00011 -0.00005 0.00006 1.88367 D1 -0.97710 0.00000 0.00015 -0.00006 0.00009 -0.97701 D2 1.19968 0.00000 0.00019 -0.00010 0.00010 1.19977 D3 -3.11350 0.00000 0.00017 -0.00004 0.00013 -3.11337 D4 1.11320 0.00000 0.00015 -0.00005 0.00009 1.11329 D5 -2.99321 0.00000 0.00019 -0.00009 0.00010 -2.99311 D6 -1.02320 0.00000 0.00016 -0.00003 0.00013 -1.02307 D7 -3.06858 0.00000 0.00014 -0.00005 0.00009 -3.06849 D8 -0.89180 0.00000 0.00018 -0.00008 0.00010 -0.89171 D9 1.07821 0.00000 0.00016 -0.00003 0.00013 1.07833 D10 1.53684 0.00000 -0.00050 -0.00011 -0.00061 1.53623 D11 -0.45941 0.00000 -0.00045 -0.00007 -0.00051 -0.45993 D12 -2.58901 0.00000 -0.00042 -0.00003 -0.00044 -2.58946 D13 -0.62899 0.00000 -0.00054 -0.00006 -0.00059 -0.62958 D14 -2.62524 0.00000 -0.00048 -0.00002 -0.00050 -2.62574 D15 1.52835 0.00000 -0.00045 0.00002 -0.00043 1.52792 D16 -2.61061 0.00000 -0.00051 -0.00012 -0.00063 -2.61124 D17 1.67632 0.00000 -0.00046 -0.00008 -0.00054 1.67579 D18 -0.45328 0.00000 -0.00043 -0.00004 -0.00047 -0.45374 D19 -3.05303 0.00000 0.00014 0.00003 0.00017 -3.05286 D20 -0.96747 0.00000 0.00015 0.00004 0.00019 -0.96728 D21 1.10931 0.00000 0.00012 0.00002 0.00015 1.10946 D22 -0.88379 0.00000 0.00016 -0.00002 0.00014 -0.88365 D23 1.20177 0.00000 0.00017 -0.00001 0.00016 1.20193 D24 -3.00464 0.00000 0.00014 -0.00003 0.00012 -3.00452 D25 1.17828 0.00000 0.00015 0.00000 0.00015 1.17844 D26 -3.01933 0.00000 0.00015 0.00001 0.00017 -3.01916 D27 -0.94256 0.00000 0.00013 0.00000 0.00013 -0.94243 D28 1.10953 0.00000 0.00005 -0.00008 -0.00003 1.10950 D29 -1.03483 0.00000 0.00006 -0.00005 0.00001 -1.03482 D30 -3.11570 0.00000 0.00005 -0.00008 -0.00003 -3.11573 D31 3.11393 0.00000 0.00051 0.00023 0.00075 3.11468 D32 -0.64674 0.00000 0.00064 0.00015 0.00080 -0.64594 D33 -1.03336 0.00001 0.00056 0.00032 0.00088 -1.03248 D34 1.48916 0.00000 0.00069 0.00024 0.00092 1.49008 D35 0.96429 0.00000 0.00053 0.00026 0.00080 0.96509 D36 -2.79638 0.00000 0.00066 0.00018 0.00084 -2.79553 D37 1.29737 0.00001 0.00056 0.00063 0.00118 1.29856 D38 -2.90113 0.00001 0.00055 0.00063 0.00117 -2.89995 D39 -0.78983 0.00001 0.00056 0.00062 0.00118 -0.78865 D40 -1.26255 0.00000 0.00041 0.00066 0.00107 -1.26148 D41 0.82213 0.00000 0.00040 0.00066 0.00106 0.82319 D42 2.93343 0.00000 0.00041 0.00065 0.00106 2.93449 D43 0.74861 0.00000 -0.00034 -0.00005 -0.00039 0.74822 D44 -2.98020 0.00000 -0.00023 -0.00010 -0.00033 -2.98054 D45 1.40913 0.00001 0.00034 0.00010 0.00044 1.40958 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003396 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-2.859001D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.159396 -0.123576 1.129649 2 1 0 -2.188625 -0.974146 1.811585 3 1 0 -1.989146 0.780856 1.710054 4 1 0 -3.124355 -0.043927 0.630046 5 6 0 -1.048426 -0.317374 0.110137 6 6 0 0.311167 -0.536159 0.807847 7 1 0 0.414889 -1.614781 0.999497 8 1 0 0.298380 -0.062054 1.790861 9 6 0 1.525071 -0.027497 0.079210 10 1 0 0.330572 1.895438 0.039568 11 6 0 2.854605 -0.182076 0.723926 12 1 0 3.200068 -1.224177 0.679604 13 1 0 3.601612 0.431248 0.221096 14 1 0 2.811435 0.105077 1.774089 15 6 0 -1.385581 -1.459442 -0.842743 16 1 0 -0.566170 -1.676343 -1.526952 17 1 0 -1.586879 -2.360330 -0.264516 18 1 0 -2.275519 -1.214959 -1.421257 19 8 0 -0.978811 0.822016 -0.772679 20 8 0 -0.634017 1.988334 -0.039311 21 8 0 1.578259 -0.124347 -1.282436 22 1 0 0.715578 0.129568 -1.632151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090578 0.000000 3 H 1.088049 1.769218 0.000000 4 H 1.089538 1.771139 1.770701 0.000000 5 C 1.520269 2.150890 2.156570 2.157443 0.000000 6 C 2.525364 2.729154 2.799991 3.475157 1.543748 7 H 2.977847 2.801461 3.467470 3.889771 2.148375 8 H 2.545908 2.649063 2.439222 3.614268 2.168849 9 C 3.832486 4.205806 3.957627 4.681971 2.589956 10 H 3.385947 4.209621 3.068210 4.005786 2.608285 11 C 5.030730 5.219631 5.036032 5.981293 3.953315 12 H 5.489782 5.511978 5.657731 6.433799 4.381356 13 H 5.858542 6.166979 5.796189 6.755122 4.711221 14 H 5.017644 5.115342 4.848336 6.046870 4.224421 15 C 2.504727 2.815288 3.449637 2.682560 1.525114 16 H 3.465109 3.777733 4.305914 3.723135 2.181612 17 H 2.697136 2.567839 3.731996 2.920582 2.145686 18 H 2.776999 3.242963 3.724298 2.509917 2.157913 19 O 2.430387 3.371686 2.680753 2.705708 1.443059 20 O 2.855418 3.823468 2.520845 3.283277 2.347415 21 O 4.448395 4.948185 4.743498 5.077267 2.979261 22 H 3.994634 4.638092 4.348568 4.460126 2.519332 6 7 8 9 10 6 C 0.000000 7 H 1.100414 0.000000 8 H 1.091447 1.746651 0.000000 9 C 1.504397 2.144505 2.106113 0.000000 10 H 2.550156 3.640084 2.626755 2.264085 0.000000 11 C 2.569338 2.842675 2.772552 1.485670 3.339934 12 H 2.972467 2.830570 3.317410 2.144324 4.286683 13 H 3.479538 3.866180 3.690373 2.131338 3.588386 14 H 2.756111 3.049810 2.518662 2.131883 3.516908 15 C 2.540836 2.580634 3.424074 3.372292 3.870255 16 H 2.742448 2.710942 3.789624 3.109942 4.001968 17 H 2.842558 2.482065 3.613979 3.904419 4.677675 18 H 3.481468 3.641182 4.274558 4.255109 4.312805 19 O 2.450866 3.319787 2.997421 2.777915 1.877888 20 O 2.825618 3.893811 2.902238 2.956228 0.972256 21 O 2.478789 2.963451 3.329733 1.366122 2.717342 22 H 2.561314 3.171551 3.453662 1.899659 2.461945 11 12 13 14 15 11 C 0.000000 12 H 1.098764 0.000000 13 H 1.089506 1.764058 0.000000 14 H 1.089571 1.765177 1.772726 0.000000 15 C 4.697371 4.837464 5.438617 5.187531 0.000000 16 H 4.359012 4.388381 4.986785 5.047628 1.089322 17 H 5.044660 5.009697 5.911782 5.438686 1.089251 18 H 5.655691 5.864790 6.320443 6.150597 1.089239 19 O 4.235930 4.874326 4.703250 4.622337 2.318495 20 O 4.178959 5.053441 4.520275 4.325069 3.619048 21 O 2.378630 2.772993 2.581328 3.303893 3.280268 22 H 3.197446 3.653700 3.443070 3.999461 2.750088 16 17 18 19 20 16 H 0.000000 17 H 1.761655 0.000000 18 H 1.773675 1.767527 0.000000 19 O 2.642158 3.279528 2.500275 0.000000 20 O 3.955697 4.457527 3.855566 1.420215 0.000000 21 O 2.658394 4.006730 4.007533 2.773817 3.301961 22 H 2.217038 3.656682 3.286167 2.022160 2.795274 21 22 21 O 0.000000 22 H 0.964879 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 6 0 -2.163713 -0.085617 1.121816 2 1 0 -2.192334 -0.908141 1.837353 3 1 0 -2.000619 0.842299 1.666080 4 1 0 -3.126535 -0.030906 0.614792 5 6 0 -1.046777 -0.314897 0.116281 6 6 0 0.310338 -0.498709 0.828750 7 1 0 0.418182 -1.568207 1.064241 8 1 0 0.290420 0.014565 1.791771 9 6 0 1.525449 -0.013880 0.086013 10 1 0 0.322119 1.900011 -0.036871 11 6 0 2.852467 -0.135821 0.742799 12 1 0 3.203050 -1.177153 0.742196 13 1 0 3.599074 0.460395 0.219225 14 1 0 2.802713 0.193213 1.780308 15 6 0 -1.373797 -1.496086 -0.791366 16 1 0 -0.549974 -1.736367 -1.462338 17 1 0 -1.573729 -2.373912 -0.178246 18 1 0 -2.261983 -1.279490 -1.383525 19 8 0 -0.978130 0.788310 -0.811426 20 8 0 -0.642491 1.984918 -0.124050 21 8 0 1.585877 -0.165273 -1.270349 22 1 0 0.723763 0.070103 -1.634147 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3005781 1.1605637 1.0889628 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 517.2119379828 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 = 517.1972161130 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.47D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-b06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000419 0.000014 -0.000091 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 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) = -462.035293661 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, 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 6 0.000003502 0.000003765 -0.000008313 2 1 0.000000001 -0.000001819 0.000000359 3 1 -0.000001165 0.000000146 0.000002037 4 1 -0.000001795 -0.000000051 -0.000001170 5 6 0.000002789 -0.000015496 0.000016079 6 6 -0.000010287 0.000005173 -0.000001253 7 1 0.000003232 -0.000001306 -0.000000835 8 1 0.000001247 -0.000001199 0.000002127 9 6 0.000001665 0.000001124 -0.000004055 10 1 0.000003254 -0.000003521 -0.000000220 11 6 0.000003801 0.000001795 0.000006706 12 1 0.000000802 0.000000962 -0.000003980 13 1 0.000000769 0.000002612 0.000000676 14 1 -0.000000676 -0.000000333 0.000001403 15 6 -0.000001089 0.000003515 -0.000001260 16 1 0.000002278 0.000000990 -0.000000381 17 1 0.000000810 -0.000000813 0.000001415 18 1 -0.000000401 -0.000000005 -0.000000221 19 8 0.000002050 0.000016902 -0.000004500 20 8 -0.000008713 -0.000007973 -0.000004392 21 8 -0.000002689 -0.000007961 0.000000674 22 1 0.000000612 0.000003492 -0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016902 RMS 0.000004739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012889 RMS 0.000002533 Search for a local minimum. Step number 13 out of a maximum of 112 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 3 2 5 4 6 7 8 9 10 11 12 13 DE= -3.90D-08 DEPred=-2.86D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 3.89D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 1 1 0 0 0 -1 0 -1 1 0 Eigenvalues --- 0.00181 0.00293 0.00381 0.00570 0.01239 Eigenvalues --- 0.01643 0.01811 0.02736 0.03393 0.04375 Eigenvalues --- 0.05176 0.05429 0.05642 0.05660 0.05719 Eigenvalues --- 0.05769 0.05910 0.07282 0.07297 0.08051 Eigenvalues --- 0.09929 0.13917 0.15679 0.15861 0.15969 Eigenvalues --- 0.16000 0.16000 0.16004 0.16013 0.16097 Eigenvalues --- 0.16296 0.16673 0.17403 0.18542 0.20056 Eigenvalues --- 0.22054 0.23844 0.26031 0.27852 0.29507 Eigenvalues --- 0.30109 0.31442 0.32941 0.33120 0.33529 Eigenvalues --- 0.33951 0.34046 0.34104 0.34192 0.34205 Eigenvalues --- 0.34240 0.34278 0.34348 0.34447 0.37003 Eigenvalues --- 0.40942 0.49238 0.50136 0.52357 0.55019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.63757019D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06603 -0.02786 -0.02911 -0.01405 0.00498 Iteration 1 RMS(Cart)= 0.00015797 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06089 0.00000 0.00000 0.00000 0.00000 2.06090 R2 2.05612 0.00000 0.00000 0.00000 0.00000 2.05612 R3 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R4 2.87289 0.00000 0.00001 -0.00002 -0.00001 2.87288 R5 2.91726 0.00000 0.00000 -0.00002 -0.00002 2.91724 R6 2.88205 0.00000 0.00001 -0.00001 0.00000 2.88204 R7 2.72699 0.00001 0.00000 0.00004 0.00004 2.72703 R8 2.07948 0.00000 0.00000 0.00000 0.00001 2.07949 R9 2.06254 0.00000 0.00000 0.00000 0.00001 2.06254 R10 2.84290 0.00000 0.00000 0.00001 0.00001 2.84291 R11 2.80751 0.00001 0.00000 0.00001 0.00002 2.80753 R12 2.58160 0.00000 0.00000 0.00000 0.00000 2.58160 R13 1.83730 0.00000 -0.00001 0.00001 0.00000 1.83730 R14 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 R15 2.05887 0.00000 0.00000 0.00000 0.00001 2.05888 R16 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 R17 2.05852 0.00000 0.00000 0.00000 0.00000 2.05852 R18 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R19 2.05836 0.00000 0.00000 0.00000 0.00000 2.05836 R20 2.68382 -0.00001 0.00000 -0.00001 -0.00002 2.68380 R21 1.82336 0.00000 0.00000 0.00000 0.00000 1.82336 A1 1.89541 0.00000 0.00000 -0.00001 -0.00001 1.89540 A2 1.89653 0.00000 0.00000 0.00000 -0.00001 1.89653 A3 1.91718 0.00000 0.00000 -0.00001 0.00000 1.91717 A4 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A5 1.92767 0.00000 0.00000 0.00002 0.00001 1.92768 A6 1.92733 0.00000 0.00000 0.00000 0.00000 1.92733 A7 1.93754 0.00000 0.00000 0.00003 0.00003 1.93757 A8 1.93147 0.00000 0.00000 0.00001 0.00001 1.93148 A9 1.92289 0.00000 0.00000 -0.00002 -0.00002 1.92286 A10 1.95083 0.00000 0.00001 0.00001 0.00001 1.95084 A11 1.92400 0.00000 0.00000 -0.00001 -0.00001 1.92399 A12 1.79230 0.00000 0.00000 -0.00002 -0.00002 1.79228 A13 1.87616 0.00000 0.00000 0.00001 0.00001 1.87617 A14 1.91259 0.00000 0.00000 0.00002 0.00002 1.91261 A15 2.03066 0.00000 0.00002 -0.00001 0.00000 2.03067 A16 1.84421 0.00000 -0.00001 0.00000 -0.00001 1.84420 A17 1.91741 0.00000 0.00001 -0.00003 -0.00002 1.91739 A18 1.87423 0.00000 -0.00001 0.00001 0.00000 1.87423 A19 2.06774 0.00000 0.00000 0.00002 0.00001 2.06775 A20 2.08311 0.00000 0.00002 -0.00002 0.00000 2.08312 A21 1.97177 0.00000 -0.00001 0.00000 0.00000 1.97177 A22 1.94179 0.00000 0.00000 -0.00002 -0.00003 1.94176 A23 1.93342 0.00000 0.00001 0.00000 0.00001 1.93343 A24 1.93412 0.00000 0.00000 0.00001 0.00001 1.93413 A25 1.87519 0.00000 0.00000 -0.00001 -0.00001 1.87518 A26 1.87684 0.00000 0.00000 0.00002 0.00003 1.87687 A27 1.90036 0.00000 0.00000 0.00000 0.00000 1.90036 A28 1.95546 0.00000 0.00001 -0.00002 -0.00001 1.95545 A29 1.90554 0.00000 0.00000 0.00000 -0.00001 1.90554 A30 1.92237 0.00000 0.00000 0.00000 0.00000 1.92237 A31 1.88363 0.00000 0.00000 0.00001 0.00001 1.88364 A32 1.90253 0.00000 0.00000 0.00001 0.00001 1.90254 A33 1.89293 0.00000 0.00000 0.00001 0.00000 1.89293 A34 1.92220 -0.00001 0.00000 -0.00002 -0.00001 1.92219 A35 1.77653 -0.00001 0.00000 -0.00002 -0.00001 1.77652 A36 1.88367 0.00000 0.00002 0.00000 0.00002 1.88369 D1 -0.97701 0.00000 0.00002 -0.00009 -0.00007 -0.97708 D2 1.19977 0.00000 0.00003 -0.00005 -0.00003 1.19975 D3 -3.11337 0.00000 0.00002 -0.00009 -0.00006 -3.11344 D4 1.11329 0.00000 0.00002 -0.00009 -0.00007 1.11322 D5 -2.99311 0.00000 0.00003 -0.00005 -0.00003 -2.99314 D6 -1.02307 0.00000 0.00002 -0.00009 -0.00007 -1.02313 D7 -3.06849 0.00000 0.00002 -0.00008 -0.00006 -3.06856 D8 -0.89171 0.00000 0.00003 -0.00004 -0.00002 -0.89173 D9 1.07833 0.00000 0.00002 -0.00008 -0.00006 1.07828 D10 1.53623 0.00000 -0.00010 0.00007 -0.00003 1.53620 D11 -0.45993 0.00000 -0.00008 0.00005 -0.00003 -0.45996 D12 -2.58946 0.00000 -0.00008 0.00003 -0.00005 -2.58951 D13 -0.62958 0.00000 -0.00010 0.00002 -0.00008 -0.62966 D14 -2.62574 0.00000 -0.00009 0.00001 -0.00008 -2.62581 D15 1.52792 0.00000 -0.00008 -0.00002 -0.00009 1.52782 D16 -2.61124 0.00000 -0.00010 0.00005 -0.00005 -2.61129 D17 1.67579 0.00000 -0.00009 0.00004 -0.00005 1.67574 D18 -0.45374 0.00000 -0.00008 0.00001 -0.00007 -0.45381 D19 -3.05286 0.00000 0.00003 -0.00010 -0.00007 -3.05293 D20 -0.96728 0.00000 0.00003 -0.00010 -0.00007 -0.96735 D21 1.10946 0.00000 0.00002 -0.00010 -0.00008 1.10938 D22 -0.88365 0.00000 0.00003 -0.00004 -0.00001 -0.88366 D23 1.20193 0.00000 0.00003 -0.00004 -0.00002 1.20192 D24 -3.00452 0.00000 0.00002 -0.00004 -0.00002 -3.00454 D25 1.17844 0.00000 0.00003 -0.00006 -0.00003 1.17840 D26 -3.01916 0.00000 0.00003 -0.00007 -0.00004 -3.01920 D27 -0.94243 0.00000 0.00002 -0.00006 -0.00004 -0.94247 D28 1.10950 0.00000 0.00001 0.00002 0.00003 1.10953 D29 -1.03482 0.00000 0.00001 -0.00001 0.00001 -1.03481 D30 -3.11573 0.00000 0.00001 0.00000 0.00001 -3.11571 D31 3.11468 0.00000 0.00010 -0.00002 0.00008 3.11476 D32 -0.64594 0.00000 0.00012 -0.00002 0.00010 -0.64584 D33 -1.03248 0.00000 0.00012 -0.00004 0.00008 -1.03240 D34 1.49008 0.00000 0.00013 -0.00004 0.00010 1.49018 D35 0.96509 0.00000 0.00010 -0.00005 0.00005 0.96514 D36 -2.79553 0.00000 0.00012 -0.00005 0.00007 -2.79546 D37 1.29856 0.00000 0.00014 0.00036 0.00049 1.29905 D38 -2.89995 0.00000 0.00014 0.00033 0.00046 -2.89949 D39 -0.78865 0.00000 0.00014 0.00034 0.00047 -0.78818 D40 -1.26148 0.00000 0.00011 0.00036 0.00047 -1.26101 D41 0.82319 0.00000 0.00011 0.00033 0.00044 0.82363 D42 2.93449 0.00000 0.00011 0.00034 0.00045 2.93494 D43 0.74822 0.00000 -0.00005 0.00011 0.00005 0.74828 D44 -2.98054 0.00000 -0.00004 0.00011 0.00008 -2.98046 D45 1.40958 0.00000 0.00005 -0.00009 -0.00004 1.40954 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000885 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-4.619088D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 -DE/DX = 0.0 ! ! R2 R(1,3) 1.088 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5203 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5437 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5251 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4431 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1004 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0914 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5044 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4857 -DE/DX = 0.0 ! ! R12 R(9,21) 1.3661 -DE/DX = 0.0 ! ! R13 R(10,20) 0.9723 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0988 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0895 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0896 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0893 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0893 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4202 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9649 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5991 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6633 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.8462 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.8093 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.4474 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4278 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.0127 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.6649 -DE/DX = 0.0 ! ! A9 A(1,5,19) 110.1734 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.7741 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.2372 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.6912 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.4963 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.5833 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.3484 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.6657 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.8597 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.3856 -DE/DX = 0.0 ! ! A19 A(6,9,11) 118.4728 -DE/DX = 0.0 ! ! A20 A(6,9,21) 119.3535 -DE/DX = 0.0 ! ! A21 A(11,9,21) 112.9742 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.2564 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.7769 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.8169 -DE/DX = 0.0 ! ! A25 A(12,11,13) 107.4407 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.5352 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.8829 -DE/DX = 0.0 ! ! A28 A(5,15,16) 112.0397 -DE/DX = 0.0 ! ! A29 A(5,15,17) 109.1795 -DE/DX = 0.0 ! ! A30 A(5,15,18) 110.1438 -DE/DX = 0.0 ! ! A31 A(16,15,17) 107.9242 -DE/DX = 0.0 ! ! A32 A(16,15,18) 109.0068 -DE/DX = 0.0 ! ! A33 A(17,15,18) 108.4569 -DE/DX = 0.0 ! ! A34 A(5,19,20) 110.1342 -DE/DX = 0.0 ! ! A35 A(10,20,19) 101.7879 -DE/DX = 0.0 ! ! A36 A(9,21,22) 107.9261 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -55.9788 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 68.7419 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -178.3831 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 63.7869 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) -171.4924 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -58.6174 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -175.8117 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -51.091 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 61.784 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 88.0196 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -26.3518 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) -148.3649 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -36.0723 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -150.4436 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 87.5433 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -149.613 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 96.0156 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -25.9975 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -174.9161 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -55.421 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 63.5671 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -50.6294 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 68.8657 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -172.1462 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 67.5195 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -172.9854 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -53.9973 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) 63.5696 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -59.2906 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -178.518 -DE/DX = 0.0 ! ! D31 D(5,6,9,11) 178.458 -DE/DX = 0.0 ! ! D32 D(5,6,9,21) -37.0098 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) -59.1569 -DE/DX = 0.0 ! ! D34 D(7,6,9,21) 85.3754 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 55.2954 -DE/DX = 0.0 ! ! D36 D(8,6,9,21) -160.1723 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 74.4019 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -166.1551 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) -45.1865 -DE/DX = 0.0 ! ! D40 D(21,9,11,12) -72.2777 -DE/DX = 0.0 ! ! D41 D(21,9,11,13) 47.1652 -DE/DX = 0.0 ! ! D42 D(21,9,11,14) 168.1339 -DE/DX = 0.0 ! ! D43 D(6,9,21,22) 42.8699 -DE/DX = 0.0 ! ! D44 D(11,9,21,22) -170.7721 -DE/DX = 0.0 ! ! D45 D(5,19,20,10) 80.7629 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.159396 -0.123576 1.129649 2 1 0 -2.188625 -0.974146 1.811585 3 1 0 -1.989146 0.780856 1.710054 4 1 0 -3.124355 -0.043927 0.630046 5 6 0 -1.048426 -0.317374 0.110137 6 6 0 0.311167 -0.536159 0.807847 7 1 0 0.414889 -1.614781 0.999497 8 1 0 0.298380 -0.062054 1.790861 9 6 0 1.525071 -0.027497 0.079210 10 1 0 0.330572 1.895438 0.039568 11 6 0 2.854605 -0.182076 0.723926 12 1 0 3.200068 -1.224177 0.679604 13 1 0 3.601612 0.431248 0.221096 14 1 0 2.811435 0.105077 1.774089 15 6 0 -1.385581 -1.459442 -0.842743 16 1 0 -0.566170 -1.676343 -1.526952 17 1 0 -1.586879 -2.360330 -0.264516 18 1 0 -2.275519 -1.214959 -1.421257 19 8 0 -0.978811 0.822016 -0.772679 20 8 0 -0.634017 1.988334 -0.039311 21 8 0 1.578259 -0.124347 -1.282436 22 1 0 0.715578 0.129568 -1.632151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090578 0.000000 3 H 1.088049 1.769218 0.000000 4 H 1.089538 1.771139 1.770701 0.000000 5 C 1.520269 2.150890 2.156570 2.157443 0.000000 6 C 2.525364 2.729154 2.799991 3.475157 1.543748 7 H 2.977847 2.801461 3.467470 3.889771 2.148375 8 H 2.545908 2.649063 2.439222 3.614268 2.168849 9 C 3.832486 4.205806 3.957627 4.681971 2.589956 10 H 3.385947 4.209621 3.068210 4.005786 2.608285 11 C 5.030730 5.219631 5.036032 5.981293 3.953315 12 H 5.489782 5.511978 5.657731 6.433799 4.381356 13 H 5.858542 6.166979 5.796189 6.755122 4.711221 14 H 5.017644 5.115342 4.848336 6.046870 4.224421 15 C 2.504727 2.815288 3.449637 2.682560 1.525114 16 H 3.465109 3.777733 4.305914 3.723135 2.181612 17 H 2.697136 2.567839 3.731996 2.920582 2.145686 18 H 2.776999 3.242963 3.724298 2.509917 2.157913 19 O 2.430387 3.371686 2.680753 2.705708 1.443059 20 O 2.855418 3.823468 2.520845 3.283277 2.347415 21 O 4.448395 4.948185 4.743498 5.077267 2.979261 22 H 3.994634 4.638092 4.348568 4.460126 2.519332 6 7 8 9 10 6 C 0.000000 7 H 1.100414 0.000000 8 H 1.091447 1.746651 0.000000 9 C 1.504397 2.144505 2.106113 0.000000 10 H 2.550156 3.640084 2.626755 2.264085 0.000000 11 C 2.569338 2.842675 2.772552 1.485670 3.339934 12 H 2.972467 2.830570 3.317410 2.144324 4.286683 13 H 3.479538 3.866180 3.690373 2.131338 3.588386 14 H 2.756111 3.049810 2.518662 2.131883 3.516908 15 C 2.540836 2.580634 3.424074 3.372292 3.870255 16 H 2.742448 2.710942 3.789624 3.109942 4.001968 17 H 2.842558 2.482065 3.613979 3.904419 4.677675 18 H 3.481468 3.641182 4.274558 4.255109 4.312805 19 O 2.450866 3.319787 2.997421 2.777915 1.877888 20 O 2.825618 3.893811 2.902238 2.956228 0.972256 21 O 2.478789 2.963451 3.329733 1.366122 2.717342 22 H 2.561314 3.171551 3.453662 1.899659 2.461945 11 12 13 14 15 11 C 0.000000 12 H 1.098764 0.000000 13 H 1.089506 1.764058 0.000000 14 H 1.089571 1.765177 1.772726 0.000000 15 C 4.697371 4.837464 5.438617 5.187531 0.000000 16 H 4.359012 4.388381 4.986785 5.047628 1.089322 17 H 5.044660 5.009697 5.911782 5.438686 1.089251 18 H 5.655691 5.864790 6.320443 6.150597 1.089239 19 O 4.235930 4.874326 4.703250 4.622337 2.318495 20 O 4.178959 5.053441 4.520275 4.325069 3.619048 21 O 2.378630 2.772993 2.581328 3.303893 3.280268 22 H 3.197446 3.653700 3.443070 3.999461 2.750088 16 17 18 19 20 16 H 0.000000 17 H 1.761655 0.000000 18 H 1.773675 1.767527 0.000000 19 O 2.642158 3.279528 2.500275 0.000000 20 O 3.955697 4.457527 3.855566 1.420215 0.000000 21 O 2.658394 4.006730 4.007533 2.773817 3.301961 22 H 2.217038 3.656682 3.286167 2.022160 2.795274 21 22 21 O 0.000000 22 H 0.964879 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 6 0 -2.163713 -0.085617 1.121816 2 1 0 -2.192334 -0.908141 1.837353 3 1 0 -2.000619 0.842299 1.666080 4 1 0 -3.126535 -0.030906 0.614792 5 6 0 -1.046777 -0.314897 0.116281 6 6 0 0.310338 -0.498709 0.828750 7 1 0 0.418182 -1.568207 1.064241 8 1 0 0.290420 0.014565 1.791771 9 6 0 1.525449 -0.013880 0.086013 10 1 0 0.322119 1.900011 -0.036871 11 6 0 2.852467 -0.135821 0.742799 12 1 0 3.203050 -1.177153 0.742196 13 1 0 3.599074 0.460395 0.219225 14 1 0 2.802713 0.193213 1.780308 15 6 0 -1.373797 -1.496086 -0.791366 16 1 0 -0.549974 -1.736367 -1.462338 17 1 0 -1.573729 -2.373912 -0.178246 18 1 0 -2.261983 -1.279490 -1.383525 19 8 0 -0.978130 0.788310 -0.811426 20 8 0 -0.642491 1.984918 -0.124050 21 8 0 1.585877 -0.165273 -1.270349 22 1 0 0.723763 0.070103 -1.634147 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3005781 1.1605637 1.0889628 ********************************************************************** 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 -- -19.31979 -19.30909 -19.27789 -10.36137 -10.34498 Alpha occ. eigenvalues -- -10.29884 -10.28749 -10.28218 -10.27914 -1.24193 Alpha occ. eigenvalues -- -1.16147 -1.02379 -0.90754 -0.86717 -0.80447 Alpha occ. eigenvalues -- -0.80237 -0.69463 -0.68139 -0.63586 -0.58651 Alpha occ. eigenvalues -- -0.57809 -0.56437 -0.55682 -0.52485 -0.51356 Alpha occ. eigenvalues -- -0.49845 -0.48668 -0.48237 -0.47703 -0.46704 Alpha occ. eigenvalues -- -0.46099 -0.45322 -0.42535 -0.41803 -0.38747 Alpha occ. eigenvalues -- -0.36386 -0.25067 Alpha virt. eigenvalues -- 0.02724 0.03317 0.03677 0.03945 0.05053 Alpha virt. eigenvalues -- 0.05384 0.05499 0.05886 0.06277 0.07331 Alpha virt. eigenvalues -- 0.07696 0.08146 0.08225 0.10003 0.10642 Alpha virt. eigenvalues -- 0.10914 0.11234 0.11665 0.11940 0.12510 Alpha virt. eigenvalues -- 0.12983 0.13145 0.13450 0.13928 0.14275 Alpha virt. eigenvalues -- 0.14374 0.14755 0.15166 0.15841 0.16364 Alpha virt. eigenvalues -- 0.16695 0.16800 0.17846 0.18244 0.18940 Alpha virt. eigenvalues -- 0.19721 0.20351 0.20855 0.21218 0.21762 Alpha virt. eigenvalues -- 0.22740 0.22862 0.23123 0.23312 0.23927 Alpha virt. eigenvalues -- 0.24474 0.24488 0.24717 0.25759 0.26127 Alpha virt. eigenvalues -- 0.26176 0.27272 0.27372 0.28282 0.28839 Alpha virt. eigenvalues -- 0.29342 0.29385 0.29853 0.30892 0.31693 Alpha virt. eigenvalues -- 0.31940 0.32607 0.32831 0.33135 0.33503 Alpha virt. eigenvalues -- 0.33955 0.34895 0.35030 0.35436 0.35935 Alpha virt. eigenvalues -- 0.36071 0.37019 0.37331 0.37480 0.37544 Alpha virt. eigenvalues -- 0.38392 0.38608 0.38910 0.39344 0.39975 Alpha virt. eigenvalues -- 0.40581 0.40759 0.41475 0.41566 0.41824 Alpha virt. eigenvalues -- 0.42606 0.43234 0.43567 0.44153 0.44533 Alpha virt. eigenvalues -- 0.44703 0.45161 0.45496 0.45855 0.47010 Alpha virt. eigenvalues -- 0.47098 0.47364 0.48081 0.48688 0.49002 Alpha virt. eigenvalues -- 0.49102 0.49642 0.49732 0.50310 0.50887 Alpha virt. eigenvalues -- 0.51316 0.51780 0.51951 0.53221 0.53547 Alpha virt. eigenvalues -- 0.53886 0.54792 0.54968 0.55847 0.56211 Alpha virt. eigenvalues -- 0.56659 0.57030 0.57670 0.57973 0.58852 Alpha virt. eigenvalues -- 0.59020 0.59781 0.60485 0.61134 0.61639 Alpha virt. eigenvalues -- 0.61882 0.62832 0.63123 0.63765 0.64546 Alpha virt. eigenvalues -- 0.64784 0.65659 0.65985 0.66254 0.67219 Alpha virt. eigenvalues -- 0.68569 0.69327 0.69516 0.70365 0.71010 Alpha virt. eigenvalues -- 0.71901 0.72659 0.73825 0.74115 0.75156 Alpha virt. eigenvalues -- 0.75952 0.76156 0.77051 0.77431 0.78349 Alpha virt. eigenvalues -- 0.78597 0.78966 0.79287 0.79684 0.80823 Alpha virt. eigenvalues -- 0.81671 0.82175 0.82719 0.83104 0.83436 Alpha virt. eigenvalues -- 0.84547 0.84714 0.86071 0.86433 0.87185 Alpha virt. eigenvalues -- 0.87789 0.88447 0.88650 0.89420 0.89658 Alpha virt. eigenvalues -- 0.90246 0.91109 0.91788 0.91949 0.92452 Alpha virt. eigenvalues -- 0.93051 0.93258 0.94295 0.94537 0.95127 Alpha virt. eigenvalues -- 0.96244 0.96902 0.97280 0.97811 0.98636 Alpha virt. eigenvalues -- 0.98906 0.99924 1.00130 1.00404 1.00611 Alpha virt. eigenvalues -- 1.01988 1.02147 1.03245 1.03962 1.04774 Alpha virt. eigenvalues -- 1.05653 1.06222 1.06589 1.07903 1.08028 Alpha virt. eigenvalues -- 1.09417 1.09832 1.10287 1.10887 1.11048 Alpha virt. eigenvalues -- 1.11867 1.12198 1.12720 1.13598 1.14251 Alpha virt. eigenvalues -- 1.14875 1.15154 1.16361 1.16757 1.17734 Alpha virt. eigenvalues -- 1.18375 1.18627 1.19430 1.20723 1.21461 Alpha virt. eigenvalues -- 1.21503 1.21957 1.22384 1.22996 1.23408 Alpha virt. eigenvalues -- 1.24290 1.25295 1.25825 1.25924 1.27020 Alpha virt. eigenvalues -- 1.28727 1.29066 1.29965 1.30625 1.31519 Alpha virt. eigenvalues -- 1.32725 1.33088 1.33242 1.34174 1.35569 Alpha virt. eigenvalues -- 1.36724 1.37027 1.37574 1.38462 1.39114 Alpha virt. eigenvalues -- 1.40337 1.41233 1.41702 1.42109 1.42694 Alpha virt. eigenvalues -- 1.43577 1.43968 1.45424 1.45904 1.46900 Alpha virt. eigenvalues -- 1.47730 1.48110 1.48503 1.50122 1.50718 Alpha virt. eigenvalues -- 1.50971 1.51695 1.52609 1.53004 1.53466 Alpha virt. eigenvalues -- 1.54441 1.55024 1.55433 1.56355 1.56721 Alpha virt. eigenvalues -- 1.57480 1.57703 1.58181 1.59326 1.59645 Alpha virt. eigenvalues -- 1.60373 1.60615 1.60845 1.61507 1.61611 Alpha virt. eigenvalues -- 1.62946 1.63149 1.63596 1.64010 1.65142 Alpha virt. eigenvalues -- 1.65699 1.66408 1.66770 1.67815 1.68673 Alpha virt. eigenvalues -- 1.69619 1.70339 1.71046 1.71711 1.72541 Alpha virt. eigenvalues -- 1.73133 1.73489 1.74889 1.75901 1.76151 Alpha virt. eigenvalues -- 1.76674 1.77247 1.77912 1.79068 1.79343 Alpha virt. eigenvalues -- 1.81185 1.82331 1.82857 1.83577 1.85143 Alpha virt. eigenvalues -- 1.85505 1.85977 1.86965 1.87377 1.88032 Alpha virt. eigenvalues -- 1.88803 1.90052 1.90965 1.91348 1.91908 Alpha virt. eigenvalues -- 1.92638 1.93978 1.94659 1.95346 1.96504 Alpha virt. eigenvalues -- 1.97887 1.99238 2.00106 2.00769 2.02075 Alpha virt. eigenvalues -- 2.02424 2.03418 2.03929 2.05366 2.06410 Alpha virt. eigenvalues -- 2.07264 2.09143 2.09787 2.10509 2.11561 Alpha virt. eigenvalues -- 2.12509 2.12784 2.14019 2.15109 2.15686 Alpha virt. eigenvalues -- 2.16317 2.17350 2.18424 2.18962 2.20241 Alpha virt. eigenvalues -- 2.21213 2.21794 2.22239 2.23190 2.24644 Alpha virt. eigenvalues -- 2.26551 2.27334 2.29051 2.30953 2.31367 Alpha virt. eigenvalues -- 2.34004 2.35666 2.36300 2.36572 2.37195 Alpha virt. eigenvalues -- 2.37996 2.39614 2.40609 2.42112 2.44408 Alpha virt. eigenvalues -- 2.46982 2.47260 2.47820 2.49968 2.51352 Alpha virt. eigenvalues -- 2.52737 2.53570 2.55034 2.57027 2.57963 Alpha virt. eigenvalues -- 2.59937 2.62063 2.65005 2.65902 2.66188 Alpha virt. eigenvalues -- 2.69632 2.71365 2.72431 2.74865 2.77053 Alpha virt. eigenvalues -- 2.78856 2.79739 2.81229 2.83722 2.84264 Alpha virt. eigenvalues -- 2.85626 2.87115 2.87913 2.90559 2.94667 Alpha virt. eigenvalues -- 2.94841 2.96840 2.98581 3.01731 3.02338 Alpha virt. eigenvalues -- 3.04264 3.05880 3.08322 3.10243 3.11149 Alpha virt. eigenvalues -- 3.13289 3.15811 3.16631 3.18592 3.19830 Alpha virt. eigenvalues -- 3.21345 3.24119 3.24867 3.27127 3.29236 Alpha virt. eigenvalues -- 3.30519 3.32657 3.32965 3.35242 3.36914 Alpha virt. eigenvalues -- 3.37760 3.38139 3.40434 3.42193 3.42838 Alpha virt. eigenvalues -- 3.44203 3.45138 3.47672 3.47806 3.49582 Alpha virt. eigenvalues -- 3.49764 3.51910 3.52783 3.52971 3.54607 Alpha virt. eigenvalues -- 3.55682 3.56219 3.56805 3.58167 3.58602 Alpha virt. eigenvalues -- 3.59470 3.60527 3.61439 3.62354 3.63427 Alpha virt. eigenvalues -- 3.65037 3.65439 3.67299 3.68345 3.68796 Alpha virt. eigenvalues -- 3.69920 3.71275 3.72450 3.72863 3.74207 Alpha virt. eigenvalues -- 3.74614 3.75662 3.77289 3.77837 3.79320 Alpha virt. eigenvalues -- 3.79631 3.79923 3.81723 3.83615 3.86405 Alpha virt. eigenvalues -- 3.87695 3.87870 3.88999 3.89533 3.90273 Alpha virt. eigenvalues -- 3.91560 3.94239 3.94860 3.95338 3.97078 Alpha virt. eigenvalues -- 3.97943 3.98782 3.99847 4.00395 4.00828 Alpha virt. eigenvalues -- 4.01816 4.02505 4.04258 4.05318 4.06718 Alpha virt. eigenvalues -- 4.08201 4.10438 4.11400 4.11897 4.12998 Alpha virt. eigenvalues -- 4.13975 4.16265 4.17297 4.18236 4.19188 Alpha virt. eigenvalues -- 4.20808 4.22930 4.23913 4.24681 4.25138 Alpha virt. eigenvalues -- 4.26472 4.27453 4.29787 4.30157 4.32599 Alpha virt. eigenvalues -- 4.34027 4.34797 4.36904 4.38420 4.39643 Alpha virt. eigenvalues -- 4.40688 4.41844 4.43382 4.43611 4.44604 Alpha virt. eigenvalues -- 4.48235 4.48891 4.50025 4.52503 4.54377 Alpha virt. eigenvalues -- 4.54435 4.56175 4.57294 4.58328 4.60256 Alpha virt. eigenvalues -- 4.60883 4.61325 4.62966 4.63622 4.64815 Alpha virt. eigenvalues -- 4.66828 4.68952 4.69356 4.69625 4.71521 Alpha virt. eigenvalues -- 4.73117 4.73181 4.75283 4.77080 4.78080 Alpha virt. eigenvalues -- 4.79037 4.81127 4.83267 4.84768 4.84934 Alpha virt. eigenvalues -- 4.88129 4.90364 4.90813 4.91028 4.93348 Alpha virt. eigenvalues -- 4.94602 4.94637 4.96801 4.99047 5.00688 Alpha virt. eigenvalues -- 5.02096 5.03326 5.05074 5.05953 5.09402 Alpha virt. eigenvalues -- 5.09915 5.11685 5.13504 5.13595 5.14897 Alpha virt. eigenvalues -- 5.15199 5.16792 5.19291 5.20279 5.22306 Alpha virt. eigenvalues -- 5.22946 5.24667 5.25759 5.26589 5.27637 Alpha virt. eigenvalues -- 5.29178 5.30659 5.32055 5.32580 5.35014 Alpha virt. eigenvalues -- 5.36031 5.39799 5.40224 5.42187 5.43988 Alpha virt. eigenvalues -- 5.45077 5.45483 5.47858 5.49566 5.51571 Alpha virt. eigenvalues -- 5.52208 5.54874 5.57455 5.58654 5.63430 Alpha virt. eigenvalues -- 5.66092 5.69003 5.70323 5.71677 5.78918 Alpha virt. eigenvalues -- 5.82329 5.83834 5.87351 5.88643 5.89867 Alpha virt. eigenvalues -- 5.91272 5.92532 5.94894 5.96708 5.98054 Alpha virt. eigenvalues -- 5.99698 6.03594 6.05467 6.11128 6.12120 Alpha virt. eigenvalues -- 6.13413 6.23746 6.34586 6.38467 6.43372 Alpha virt. eigenvalues -- 6.47638 6.51142 6.52533 6.54960 6.58117 Alpha virt. eigenvalues -- 6.61290 6.62390 6.63720 6.67151 6.68840 Alpha virt. eigenvalues -- 6.70690 6.72363 6.75522 6.78950 6.82332 Alpha virt. eigenvalues -- 6.86912 6.88952 6.96048 6.99797 7.02373 Alpha virt. eigenvalues -- 7.03517 7.06554 7.07595 7.09559 7.12053 Alpha virt. eigenvalues -- 7.16279 7.18905 7.25651 7.26540 7.32976 Alpha virt. eigenvalues -- 7.36041 7.43954 7.47988 7.52380 7.70926 Alpha virt. eigenvalues -- 7.75950 7.78674 7.87544 7.95432 8.20207 Alpha virt. eigenvalues -- 8.27073 8.45935 15.57191 15.83923 16.26651 Alpha virt. eigenvalues -- 16.68430 17.53775 17.90381 18.27232 19.01484 Alpha virt. eigenvalues -- 20.01017 Beta occ. eigenvalues -- -19.31981 -19.30838 -19.27430 -10.36126 -10.33454 Beta occ. eigenvalues -- -10.29907 -10.28748 -10.28271 -10.27915 -1.24099 Beta occ. eigenvalues -- -1.15029 -1.02272 -0.90266 -0.85826 -0.80327 Beta occ. eigenvalues -- -0.80122 -0.68679 -0.67637 -0.62977 -0.58426 Beta occ. eigenvalues -- -0.57142 -0.55971 -0.54675 -0.51464 -0.50665 Beta occ. eigenvalues -- -0.49430 -0.48546 -0.47918 -0.47651 -0.46279 Beta occ. eigenvalues -- -0.45381 -0.44347 -0.42417 -0.40689 -0.38613 Beta occ. eigenvalues -- -0.36238 Beta virt. eigenvalues -- 0.01951 0.03352 0.03589 0.04040 0.04366 Beta virt. eigenvalues -- 0.05344 0.05620 0.05959 0.06309 0.06781 Beta virt. eigenvalues -- 0.07587 0.08149 0.08379 0.08480 0.10254 Beta virt. eigenvalues -- 0.10890 0.11179 0.11452 0.11813 0.12182 Beta virt. eigenvalues -- 0.12675 0.13211 0.13427 0.13650 0.14221 Beta virt. eigenvalues -- 0.14406 0.14533 0.15129 0.15576 0.15992 Beta virt. eigenvalues -- 0.16524 0.16850 0.17006 0.18037 0.18380 Beta virt. eigenvalues -- 0.19117 0.20050 0.20536 0.21092 0.21370 Beta virt. eigenvalues -- 0.22071 0.22998 0.23219 0.23393 0.23612 Beta virt. eigenvalues -- 0.24135 0.24623 0.24784 0.24985 0.25886 Beta virt. eigenvalues -- 0.26317 0.26624 0.27564 0.27630 0.28449 Beta virt. eigenvalues -- 0.29095 0.29670 0.29698 0.30163 0.31177 Beta virt. eigenvalues -- 0.31922 0.32119 0.32862 0.32987 0.33456 Beta virt. eigenvalues -- 0.33727 0.34118 0.35094 0.35230 0.35484 Beta virt. eigenvalues -- 0.36107 0.36232 0.37195 0.37449 0.37644 Beta virt. eigenvalues -- 0.37812 0.38584 0.38735 0.39055 0.39617 Beta virt. eigenvalues -- 0.40115 0.40862 0.40968 0.41575 0.41748 Beta virt. eigenvalues -- 0.42066 0.42837 0.43404 0.43797 0.44427 Beta virt. eigenvalues -- 0.44697 0.44879 0.45471 0.45582 0.46023 Beta virt. eigenvalues -- 0.47129 0.47411 0.47523 0.48190 0.48827 Beta virt. eigenvalues -- 0.49150 0.49415 0.49773 0.49856 0.50373 Beta virt. eigenvalues -- 0.51099 0.51427 0.51919 0.52023 0.53290 Beta virt. eigenvalues -- 0.53637 0.54024 0.54968 0.55148 0.55892 Beta virt. eigenvalues -- 0.56297 0.56755 0.57175 0.57836 0.58193 Beta virt. eigenvalues -- 0.58920 0.59098 0.59928 0.60584 0.61246 Beta virt. eigenvalues -- 0.61693 0.61995 0.62905 0.63158 0.63995 Beta virt. eigenvalues -- 0.64660 0.64854 0.65750 0.66043 0.66435 Beta virt. eigenvalues -- 0.67351 0.68615 0.69270 0.69692 0.70501 Beta virt. eigenvalues -- 0.71175 0.71933 0.72729 0.74064 0.74148 Beta virt. eigenvalues -- 0.75277 0.76114 0.76191 0.77126 0.77456 Beta virt. eigenvalues -- 0.78442 0.78728 0.78971 0.79346 0.79808 Beta virt. eigenvalues -- 0.80934 0.81754 0.82310 0.82799 0.83330 Beta virt. eigenvalues -- 0.83519 0.84616 0.84869 0.86139 0.86495 Beta virt. eigenvalues -- 0.87206 0.88020 0.88566 0.88751 0.89500 Beta virt. eigenvalues -- 0.89729 0.90314 0.91226 0.91864 0.92005 Beta virt. eigenvalues -- 0.92590 0.93083 0.93324 0.94385 0.94649 Beta virt. eigenvalues -- 0.95368 0.96324 0.96943 0.97291 0.97891 Beta virt. eigenvalues -- 0.98767 0.99091 1.00193 1.00249 1.00474 Beta virt. eigenvalues -- 1.00648 1.02021 1.02324 1.03452 1.04143 Beta virt. eigenvalues -- 1.04809 1.05785 1.06324 1.06715 1.07983 Beta virt. eigenvalues -- 1.08050 1.09444 1.09926 1.10358 1.10943 Beta virt. eigenvalues -- 1.11140 1.11967 1.12295 1.12785 1.13633 Beta virt. eigenvalues -- 1.14294 1.14969 1.15208 1.16426 1.16759 Beta virt. eigenvalues -- 1.17847 1.18364 1.18705 1.19518 1.20795 Beta virt. eigenvalues -- 1.21513 1.21579 1.22056 1.22390 1.23111 Beta virt. eigenvalues -- 1.23584 1.24481 1.25361 1.25887 1.25976 Beta virt. eigenvalues -- 1.27057 1.28857 1.29156 1.30059 1.30677 Beta virt. eigenvalues -- 1.31549 1.32840 1.33127 1.33426 1.34245 Beta virt. eigenvalues -- 1.35564 1.36776 1.37092 1.37682 1.38514 Beta virt. eigenvalues -- 1.39114 1.40380 1.41250 1.41904 1.42235 Beta virt. eigenvalues -- 1.42723 1.43607 1.44123 1.45615 1.45988 Beta virt. eigenvalues -- 1.46951 1.47830 1.48253 1.48729 1.50246 Beta virt. eigenvalues -- 1.50790 1.51282 1.51793 1.52671 1.53043 Beta virt. eigenvalues -- 1.53592 1.54534 1.55095 1.55637 1.56396 Beta virt. eigenvalues -- 1.56846 1.57536 1.57884 1.58230 1.59390 Beta virt. eigenvalues -- 1.59719 1.60413 1.60635 1.60987 1.61649 Beta virt. eigenvalues -- 1.61815 1.63078 1.63217 1.63767 1.64085 Beta virt. eigenvalues -- 1.65177 1.65838 1.66624 1.66871 1.67991 Beta virt. eigenvalues -- 1.68764 1.69878 1.70391 1.71102 1.71817 Beta virt. eigenvalues -- 1.72749 1.73455 1.73791 1.74985 1.76041 Beta virt. eigenvalues -- 1.76420 1.76930 1.77457 1.78094 1.79184 Beta virt. eigenvalues -- 1.79463 1.81339 1.82445 1.83213 1.83718 Beta virt. eigenvalues -- 1.85280 1.85556 1.86083 1.87083 1.87550 Beta virt. eigenvalues -- 1.88150 1.89015 1.90172 1.91091 1.91521 Beta virt. eigenvalues -- 1.92015 1.92781 1.94149 1.94770 1.95414 Beta virt. eigenvalues -- 1.96812 1.97958 1.99404 2.00238 2.00862 Beta virt. eigenvalues -- 2.02167 2.02605 2.03499 2.04033 2.05524 Beta virt. eigenvalues -- 2.06483 2.07326 2.09224 2.09801 2.10610 Beta virt. eigenvalues -- 2.11580 2.12649 2.12924 2.14135 2.15196 Beta virt. eigenvalues -- 2.15755 2.16377 2.17539 2.18497 2.19053 Beta virt. eigenvalues -- 2.20418 2.21353 2.21873 2.22329 2.23332 Beta virt. eigenvalues -- 2.24730 2.26585 2.27551 2.29253 2.31254 Beta virt. eigenvalues -- 2.31444 2.34077 2.35758 2.36365 2.36730 Beta virt. eigenvalues -- 2.37398 2.38151 2.39821 2.40934 2.42233 Beta virt. eigenvalues -- 2.44515 2.47137 2.47592 2.48053 2.50188 Beta virt. eigenvalues -- 2.51587 2.53119 2.53728 2.55210 2.57267 Beta virt. eigenvalues -- 2.58086 2.60383 2.62198 2.65172 2.66301 Beta virt. eigenvalues -- 2.66356 2.69780 2.71505 2.72621 2.75291 Beta virt. eigenvalues -- 2.77345 2.79167 2.79901 2.81546 2.83917 Beta virt. eigenvalues -- 2.84394 2.85896 2.87342 2.88105 2.91231 Beta virt. eigenvalues -- 2.94881 2.95012 2.97259 2.98939 3.01906 Beta virt. eigenvalues -- 3.02568 3.04679 3.06023 3.08510 3.10652 Beta virt. eigenvalues -- 3.11812 3.13977 3.16079 3.17019 3.19095 Beta virt. eigenvalues -- 3.20140 3.21595 3.24412 3.25012 3.27313 Beta virt. eigenvalues -- 3.29697 3.30701 3.32909 3.33220 3.35760 Beta virt. eigenvalues -- 3.37214 3.37968 3.38437 3.40614 3.42436 Beta virt. eigenvalues -- 3.43040 3.44625 3.45517 3.47840 3.48174 Beta virt. eigenvalues -- 3.49806 3.50352 3.52192 3.53104 3.53166 Beta virt. eigenvalues -- 3.54979 3.55829 3.56466 3.57235 3.58464 Beta virt. eigenvalues -- 3.59034 3.59888 3.60959 3.61766 3.62603 Beta virt. eigenvalues -- 3.63665 3.65338 3.65669 3.67556 3.68679 Beta virt. eigenvalues -- 3.68976 3.70652 3.71601 3.73039 3.73527 Beta virt. eigenvalues -- 3.74849 3.75263 3.76413 3.77569 3.78142 Beta virt. eigenvalues -- 3.79647 3.79858 3.80288 3.82347 3.84001 Beta virt. eigenvalues -- 3.86818 3.88063 3.88673 3.89518 3.89993 Beta virt. eigenvalues -- 3.90526 3.92154 3.94484 3.95074 3.95609 Beta virt. eigenvalues -- 3.97394 3.98237 3.99069 3.99968 4.01090 Beta virt. eigenvalues -- 4.01281 4.02059 4.02727 4.04523 4.05526 Beta virt. eigenvalues -- 4.06968 4.08388 4.10663 4.11701 4.12088 Beta virt. eigenvalues -- 4.13185 4.14592 4.16623 4.17668 4.18513 Beta virt. eigenvalues -- 4.19683 4.21290 4.23537 4.24228 4.25031 Beta virt. eigenvalues -- 4.25345 4.26816 4.27613 4.30182 4.30507 Beta virt. eigenvalues -- 4.32717 4.34244 4.35002 4.37163 4.38813 Beta virt. eigenvalues -- 4.39770 4.40973 4.42134 4.43674 4.43797 Beta virt. eigenvalues -- 4.44797 4.48591 4.49255 4.50391 4.52767 Beta virt. eigenvalues -- 4.54613 4.54870 4.56392 4.57556 4.58536 Beta virt. eigenvalues -- 4.60457 4.61129 4.61564 4.63144 4.63823 Beta virt. eigenvalues -- 4.64995 4.66920 4.69125 4.69506 4.69986 Beta virt. eigenvalues -- 4.71753 4.73290 4.73584 4.75629 4.77298 Beta virt. eigenvalues -- 4.78254 4.79285 4.81279 4.83478 4.84977 Beta virt. eigenvalues -- 4.85113 4.88337 4.90512 4.91002 4.91250 Beta virt. eigenvalues -- 4.93590 4.94772 4.94820 4.96988 4.99251 Beta virt. eigenvalues -- 5.00827 5.02435 5.03435 5.05369 5.06125 Beta virt. eigenvalues -- 5.09690 5.10051 5.11847 5.13553 5.13751 Beta virt. eigenvalues -- 5.15031 5.15387 5.16935 5.19560 5.20475 Beta virt. eigenvalues -- 5.22539 5.23436 5.24879 5.25951 5.26693 Beta virt. eigenvalues -- 5.27856 5.29460 5.30804 5.32293 5.32735 Beta virt. eigenvalues -- 5.35197 5.36197 5.39960 5.40375 5.42324 Beta virt. eigenvalues -- 5.44143 5.45232 5.45634 5.48208 5.49791 Beta virt. eigenvalues -- 5.51667 5.52345 5.55033 5.57729 5.58811 Beta virt. eigenvalues -- 5.63682 5.66231 5.69160 5.70538 5.71774 Beta virt. eigenvalues -- 5.79213 5.82604 5.83968 5.87453 5.88923 Beta virt. eigenvalues -- 5.89989 5.91499 5.92606 5.95169 5.96768 Beta virt. eigenvalues -- 5.98183 6.00063 6.03817 6.05581 6.11337 Beta virt. eigenvalues -- 6.12199 6.13431 6.23831 6.34900 6.38682 Beta virt. eigenvalues -- 6.43640 6.47714 6.51211 6.52664 6.55102 Beta virt. eigenvalues -- 6.58172 6.61438 6.62520 6.63773 6.67684 Beta virt. eigenvalues -- 6.69377 6.70784 6.72494 6.75680 6.79643 Beta virt. eigenvalues -- 6.82515 6.86981 6.89002 6.96147 7.00236 Beta virt. eigenvalues -- 7.02512 7.03763 7.07314 7.07703 7.09697 Beta virt. eigenvalues -- 7.12414 7.17171 7.19014 7.25787 7.27065 Beta virt. eigenvalues -- 7.33791 7.36134 7.44921 7.48130 7.52436 Beta virt. eigenvalues -- 7.71099 7.76207 7.78801 7.87625 7.95778 Beta virt. eigenvalues -- 8.20612 8.27229 8.45961 15.57645 15.84026 Beta virt. eigenvalues -- 16.27052 16.69719 17.53812 17.90403 18.27242 Beta virt. eigenvalues -- 19.01549 20.01298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.237637 0.421973 0.442526 0.474015 -0.708753 -0.016140 2 H 0.421973 0.374929 0.011628 0.003624 0.006913 -0.029968 3 H 0.442526 0.011628 0.374054 -0.002071 -0.042411 -0.067756 4 H 0.474015 0.003624 -0.002071 0.377207 -0.054474 0.012071 5 C -0.708753 0.006913 -0.042411 -0.054474 6.921353 -0.660715 6 C -0.016140 -0.029968 -0.067756 0.012071 -0.660715 6.922514 7 H -0.017215 -0.001041 -0.003449 0.003100 -0.060294 0.374885 8 H -0.062060 -0.013779 -0.021860 -0.002200 -0.081422 0.274428 9 C -0.029137 0.004579 0.002524 0.001247 -0.053911 -0.130131 10 H 0.003521 -0.002440 -0.005727 0.001360 -0.004408 0.012079 11 C -0.004105 -0.000235 0.001906 0.000124 -0.003616 -0.012722 12 H 0.000415 0.000182 -0.000296 0.000164 0.015709 -0.030562 13 H 0.000744 -0.000014 0.000170 -0.000086 -0.010165 -0.001792 14 H -0.001670 -0.000130 0.000514 0.000015 0.001317 0.009939 15 C -0.097656 -0.023119 0.005614 -0.033012 -0.658362 -0.053366 16 H 0.030931 -0.000639 0.001211 0.003732 -0.113175 -0.035432 17 H -0.013012 0.000936 0.002658 -0.007443 -0.040689 -0.016990 18 H -0.071338 -0.007504 -0.004258 -0.013474 -0.131457 0.046777 19 O -0.047623 -0.015641 -0.004722 -0.011060 -0.557065 0.202624 20 O -0.000168 -0.004283 0.002153 0.001107 -0.082962 -0.083537 21 O -0.003784 0.000070 -0.000048 -0.000580 0.023136 0.100188 22 H -0.018874 0.000440 -0.000748 -0.000507 0.019963 -0.023575 7 8 9 10 11 12 1 C -0.017215 -0.062060 -0.029137 0.003521 -0.004105 0.000415 2 H -0.001041 -0.013779 0.004579 -0.002440 -0.000235 0.000182 3 H -0.003449 -0.021860 0.002524 -0.005727 0.001906 -0.000296 4 H 0.003100 -0.002200 0.001247 0.001360 0.000124 0.000164 5 C -0.060294 -0.081422 -0.053911 -0.004408 -0.003616 0.015709 6 C 0.374885 0.274428 -0.130131 0.012079 -0.012722 -0.030562 7 H 0.457861 -0.055046 -0.003638 0.007299 -0.010439 -0.008897 8 H -0.055046 0.562958 0.006644 0.024588 -0.039046 0.009521 9 C -0.003638 0.006644 6.366108 0.023384 -0.602456 -0.024672 10 H 0.007299 0.024588 0.023384 0.533948 -0.023788 0.000357 11 C -0.010439 -0.039046 -0.602456 -0.023788 6.645748 0.366207 12 H -0.008897 0.009521 -0.024672 0.000357 0.366207 0.413307 13 H -0.003727 -0.001831 -0.047328 -0.000776 0.405644 -0.003123 14 H -0.002578 -0.013845 -0.053364 -0.004431 0.456581 -0.019030 15 C -0.058942 0.069207 -0.025305 0.005671 -0.006675 0.000534 16 H -0.006975 0.006597 -0.006715 0.001910 -0.000860 0.001015 17 H -0.007864 -0.000521 0.012521 -0.000649 0.000563 -0.000242 18 H -0.000095 0.004628 -0.007668 -0.000150 -0.000452 -0.000283 19 O 0.019126 0.004813 -0.015473 0.041971 0.003512 -0.001157 20 O -0.002755 0.031838 0.015760 0.123056 0.002455 0.000009 21 O -0.026710 0.017414 -0.262981 0.010598 -0.117282 0.028283 22 H 0.023797 -0.017612 0.092025 0.001975 0.001976 -0.007909 13 14 15 16 17 18 1 C 0.000744 -0.001670 -0.097656 0.030931 -0.013012 -0.071338 2 H -0.000014 -0.000130 -0.023119 -0.000639 0.000936 -0.007504 3 H 0.000170 0.000514 0.005614 0.001211 0.002658 -0.004258 4 H -0.000086 0.000015 -0.033012 0.003732 -0.007443 -0.013474 5 C -0.010165 0.001317 -0.658362 -0.113175 -0.040689 -0.131457 6 C -0.001792 0.009939 -0.053366 -0.035432 -0.016990 0.046777 7 H -0.003727 -0.002578 -0.058942 -0.006975 -0.007864 -0.000095 8 H -0.001831 -0.013845 0.069207 0.006597 -0.000521 0.004628 9 C -0.047328 -0.053364 -0.025305 -0.006715 0.012521 -0.007668 10 H -0.000776 -0.004431 0.005671 0.001910 -0.000649 -0.000150 11 C 0.405644 0.456581 -0.006675 -0.000860 0.000563 -0.000452 12 H -0.003123 -0.019030 0.000534 0.001015 -0.000242 -0.000283 13 H 0.360392 0.001024 0.000609 -0.000365 0.000125 0.000069 14 H 0.001024 0.387215 -0.000922 -0.000385 0.000095 0.000060 15 C 0.000609 -0.000922 6.736652 0.442174 0.447872 0.479998 16 H -0.000365 -0.000385 0.442174 0.429651 -0.032137 -0.012413 17 H 0.000125 0.000095 0.447872 -0.032137 0.390067 0.006287 18 H 0.000069 0.000060 0.479998 -0.012413 0.006287 0.444133 19 O 0.000844 -0.000033 0.111461 0.015717 -0.007866 0.016066 20 O 0.000827 0.000327 -0.000477 -0.001826 0.003154 -0.004650 21 O -0.004020 -0.014388 0.021279 -0.004648 0.002518 0.004384 22 H -0.008777 0.003658 -0.022735 -0.023474 0.000256 0.001452 19 20 21 22 1 C -0.047623 -0.000168 -0.003784 -0.018874 2 H -0.015641 -0.004283 0.000070 0.000440 3 H -0.004722 0.002153 -0.000048 -0.000748 4 H -0.011060 0.001107 -0.000580 -0.000507 5 C -0.557065 -0.082962 0.023136 0.019963 6 C 0.202624 -0.083537 0.100188 -0.023575 7 H 0.019126 -0.002755 -0.026710 0.023797 8 H 0.004813 0.031838 0.017414 -0.017612 9 C -0.015473 0.015760 -0.262981 0.092025 10 H 0.041971 0.123056 0.010598 0.001975 11 C 0.003512 0.002455 -0.117282 0.001976 12 H -0.001157 0.000009 0.028283 -0.007909 13 H 0.000844 0.000827 -0.004020 -0.008777 14 H -0.000033 0.000327 -0.014388 0.003658 15 C 0.111461 -0.000477 0.021279 -0.022735 16 H 0.015717 -0.001826 -0.004648 -0.023474 17 H -0.007866 0.003154 0.002518 0.000256 18 H 0.016066 -0.004650 0.004384 0.001452 19 O 9.070623 -0.216732 -0.004899 0.002922 20 O -0.216732 8.704199 0.008390 0.000745 21 O -0.004899 0.008390 9.005367 0.019885 22 H 0.002922 0.000745 0.019885 0.744083 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.002662 -0.000725 -0.000576 -0.001435 0.009157 -0.001477 2 H -0.000725 -0.000300 0.000179 -0.000661 0.002596 -0.000724 3 H -0.000576 0.000179 0.000843 -0.001331 0.000790 -0.000605 4 H -0.001435 -0.000661 -0.001331 0.004305 -0.005518 0.000571 5 C 0.009157 0.002596 0.000790 -0.005518 0.047134 0.028707 6 C -0.001477 -0.000724 -0.000605 0.000571 0.028707 -0.105198 7 H -0.002972 -0.000038 -0.000246 0.000312 -0.003800 0.009909 8 H 0.001387 -0.000280 -0.000869 0.000696 0.003091 0.023215 9 C 0.001175 -0.001113 0.000042 0.001795 -0.092218 -0.015055 10 H -0.000039 0.000079 -0.000014 -0.000012 -0.002190 0.004075 11 C -0.000262 0.000334 0.000233 -0.000485 0.011130 0.017323 12 H -0.000068 -0.000046 -0.000005 0.000020 -0.000142 0.006238 13 H -0.000008 0.000055 0.000013 -0.000045 0.001953 -0.001867 14 H 0.000035 0.000001 0.000034 -0.000024 -0.001144 0.002245 15 C 0.000184 -0.000237 0.000521 0.001688 -0.012931 0.010395 16 H -0.000283 -0.000215 -0.000008 0.000454 0.000369 0.001245 17 H 0.000136 -0.000340 -0.000047 0.000557 -0.007205 0.004884 18 H -0.000393 0.000261 0.000072 -0.000730 -0.007602 -0.000132 19 O -0.001484 0.000409 0.000142 -0.000561 0.011928 -0.005019 20 O 0.001030 -0.000224 -0.000287 0.001033 -0.002753 0.002271 21 O -0.000049 0.000031 -0.000023 0.000122 -0.002927 0.006888 22 H -0.000029 -0.000016 0.000022 0.000024 -0.001276 0.022500 7 8 9 10 11 12 1 C -0.002972 0.001387 0.001175 -0.000039 -0.000262 -0.000068 2 H -0.000038 -0.000280 -0.001113 0.000079 0.000334 -0.000046 3 H -0.000246 -0.000869 0.000042 -0.000014 0.000233 -0.000005 4 H 0.000312 0.000696 0.001795 -0.000012 -0.000485 0.000020 5 C -0.003800 0.003091 -0.092218 -0.002190 0.011130 -0.000142 6 C 0.009909 0.023215 -0.015055 0.004075 0.017323 0.006238 7 H 0.022450 0.002291 0.006800 0.000534 -0.000328 -0.000667 8 H 0.002291 0.006911 -0.033503 -0.001900 0.000554 0.001086 9 C 0.006800 -0.033503 1.308066 0.021203 -0.139860 0.005213 10 H 0.000534 -0.001900 0.021203 -0.016520 -0.003644 -0.000022 11 C -0.000328 0.000554 -0.139860 -0.003644 0.016232 -0.000421 12 H -0.000667 0.001086 0.005213 -0.000022 -0.000421 0.014637 13 H -0.000346 -0.000141 -0.018451 -0.000193 0.016664 -0.000282 14 H 0.000034 -0.000766 -0.010847 -0.000408 0.002801 0.000505 15 C -0.000349 -0.003085 0.004832 -0.001203 -0.001413 -0.000107 16 H -0.000169 -0.000395 0.004924 -0.000299 -0.001635 0.000344 17 H 0.001126 0.000166 -0.001154 0.000062 -0.000145 0.000030 18 H -0.000764 0.000218 0.001529 -0.000061 -0.000112 -0.000022 19 O -0.000596 -0.000982 -0.003702 -0.000886 0.001741 -0.000114 20 O 0.000375 -0.000401 -0.009074 0.006020 0.000760 -0.000004 21 O -0.001663 0.001978 -0.113420 -0.003012 0.013120 0.001841 22 H 0.000884 0.000312 -0.039641 -0.001047 0.003828 -0.000363 13 14 15 16 17 18 1 C -0.000008 0.000035 0.000184 -0.000283 0.000136 -0.000393 2 H 0.000055 0.000001 -0.000237 -0.000215 -0.000340 0.000261 3 H 0.000013 0.000034 0.000521 -0.000008 -0.000047 0.000072 4 H -0.000045 -0.000024 0.001688 0.000454 0.000557 -0.000730 5 C 0.001953 -0.001144 -0.012931 0.000369 -0.007205 -0.007602 6 C -0.001867 0.002245 0.010395 0.001245 0.004884 -0.000132 7 H -0.000346 0.000034 -0.000349 -0.000169 0.001126 -0.000764 8 H -0.000141 -0.000766 -0.003085 -0.000395 0.000166 0.000218 9 C -0.018451 -0.010847 0.004832 0.004924 -0.001154 0.001529 10 H -0.000193 -0.000408 -0.001203 -0.000299 0.000062 -0.000061 11 C 0.016664 0.002801 -0.001413 -0.001635 -0.000145 -0.000112 12 H -0.000282 0.000505 -0.000107 0.000344 0.000030 -0.000022 13 H 0.011275 -0.000941 0.000075 -0.000344 -0.000030 0.000022 14 H -0.000941 0.003094 -0.000022 0.000130 -0.000016 -0.000010 15 C 0.000075 -0.000022 0.007021 -0.003009 -0.000484 0.007156 16 H -0.000344 0.000130 -0.003009 -0.003592 0.000506 0.001429 17 H -0.000030 -0.000016 -0.000484 0.000506 0.000751 0.001147 18 H 0.000022 -0.000010 0.007156 0.001429 0.001147 -0.003651 19 O 0.000062 0.000219 -0.002824 -0.001491 -0.000442 0.001058 20 O 0.000181 -0.000120 0.001767 0.000544 0.000069 0.000327 21 O 0.000223 -0.000053 0.002189 0.002515 0.001006 0.000060 22 H 0.001525 -0.000197 -0.002476 -0.001703 -0.000101 0.000158 19 20 21 22 1 C -0.001484 0.001030 -0.000049 -0.000029 2 H 0.000409 -0.000224 0.000031 -0.000016 3 H 0.000142 -0.000287 -0.000023 0.000022 4 H -0.000561 0.001033 0.000122 0.000024 5 C 0.011928 -0.002753 -0.002927 -0.001276 6 C -0.005019 0.002271 0.006888 0.022500 7 H -0.000596 0.000375 -0.001663 0.000884 8 H -0.000982 -0.000401 0.001978 0.000312 9 C -0.003702 -0.009074 -0.113420 -0.039641 10 H -0.000886 0.006020 -0.003012 -0.001047 11 C 0.001741 0.000760 0.013120 0.003828 12 H -0.000114 -0.000004 0.001841 -0.000363 13 H 0.000062 0.000181 0.000223 0.001525 14 H 0.000219 -0.000120 -0.000053 -0.000197 15 C -0.002824 0.001767 0.002189 -0.002476 16 H -0.001491 0.000544 0.002515 -0.001703 17 H -0.000442 0.000069 0.001006 -0.000101 18 H 0.001058 0.000327 0.000060 0.000158 19 O -0.000863 -0.001393 -0.000459 0.001606 20 O -0.001393 0.029176 0.000489 -0.000120 21 O -0.000459 0.000489 0.190376 0.018854 22 H 0.001606 -0.000120 0.018854 -0.019578 Mulliken charges and spin densities: 1 2 1 C -1.520229 0.000641 2 H 0.273520 -0.000972 3 H 0.308388 -0.001122 4 H 0.247140 0.000775 5 C 2.275490 -0.022851 6 C -0.792821 0.010389 7 H 0.383598 0.032778 8 H 0.296587 -0.000416 9 C 0.737985 0.877542 10 H 0.250652 0.000523 11 C -1.063039 -0.063586 12 H 0.260469 0.027649 13 H 0.311554 0.009400 14 H 0.250029 -0.005451 15 C -1.340500 0.007688 16 H 0.306105 -0.000684 17 H 0.260361 0.000476 18 H 0.249887 -0.000041 19 O -0.607408 -0.003652 20 O -0.496629 0.029666 21 O -0.802172 0.118085 22 H 0.211034 -0.016835 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.691181 -0.000679 5 C 2.275490 -0.022851 6 C -0.112636 0.042750 9 C 0.737985 0.877542 11 C -0.240987 -0.031988 15 C -0.524147 0.007438 19 O -0.607408 -0.003652 20 O -0.245977 0.030189 21 O -0.591138 0.101250 Electronic spatial extent (au): = 1303.5554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0581 Y= -1.7314 Z= 1.7442 Tot= 2.4583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9755 YY= -58.0320 ZZ= -56.4525 XY= 4.4750 XZ= 2.1202 YZ= 0.7164 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= -0.8786 ZZ= 0.7008 XY= 4.4750 XZ= 2.1202 YZ= 0.7164 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7046 YYY= 2.9551 ZZZ= -8.1030 XYY= 5.3708 XXY= 1.5989 XXZ= 4.1458 XZZ= -3.3544 YZZ= 3.2829 YYZ= 0.1153 XYZ= -2.4197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -991.8048 YYYY= -381.5474 ZZZZ= -316.7785 XXXY= -1.7518 XXXZ= 10.6999 YYYX= 7.6032 YYYZ= -1.3931 ZZZX= 1.8904 ZZZY= 0.1294 XXYY= -233.2806 XXZZ= -234.0431 YYZZ= -117.7485 XXYZ= -0.8764 YYXZ= -4.1368 ZZXY= 2.2467 N-N= 5.171972161130D+02 E-N=-2.114548315119D+03 KE= 4.593133930832D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00100 -1.12743 -0.40230 -0.37607 2 H(1) -0.00003 -0.12916 -0.04609 -0.04308 3 H(1) 0.00011 0.46965 0.16758 0.15666 4 H(1) -0.00003 -0.15062 -0.05375 -0.05024 5 C(13) 0.00512 5.75802 2.05460 1.92067 6 C(13) 0.00226 2.53838 0.90576 0.84671 7 H(1) 0.02138 95.56453 34.09980 31.87690 8 H(1) 0.00524 23.44276 8.36496 7.81966 9 C(13) 0.10044 112.91000 40.28910 37.66272 10 H(1) -0.00243 -10.84990 -3.87152 -3.61914 11 C(13) -0.01228 -13.80013 -4.92423 -4.60323 12 H(1) 0.02183 97.58842 34.82197 32.55199 13 H(1) 0.00634 28.36064 10.11978 9.46009 14 H(1) 0.00319 14.25926 5.08806 4.75638 15 C(13) 0.00090 1.00869 0.35992 0.33646 16 H(1) -0.00002 -0.07852 -0.02802 -0.02619 17 H(1) 0.00011 0.49974 0.17832 0.16670 18 H(1) 0.00007 0.32450 0.11579 0.10824 19 O(17) -0.00081 0.49360 0.17613 0.16465 20 O(17) 0.00501 -3.03937 -1.08452 -1.01382 21 O(17) 0.01253 -7.59264 -2.70924 -2.53263 22 H(1) 0.00093 4.15773 1.48358 1.38687 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003477 -0.001592 -0.001885 2 Atom 0.002591 -0.001417 -0.001174 3 Atom 0.002997 -0.001940 -0.001057 4 Atom 0.002565 -0.001210 -0.001355 5 Atom 0.015734 -0.007251 -0.008483 6 Atom 0.016205 -0.005683 -0.010522 7 Atom 0.001339 0.002892 -0.004231 8 Atom -0.000949 -0.009211 0.010159 9 Atom -0.464254 0.969505 -0.505251 10 Atom 0.018252 0.006312 -0.024564 11 Atom 0.014787 -0.008680 -0.006107 12 Atom 0.006055 -0.001412 -0.004643 13 Atom 0.017405 -0.008498 -0.008907 14 Atom 0.001207 -0.007943 0.006736 15 Atom 0.003464 -0.000901 -0.002563 16 Atom 0.001807 -0.000502 -0.001305 17 Atom 0.001876 -0.000109 -0.001767 18 Atom 0.002244 -0.001163 -0.001082 19 Atom 0.015885 -0.010164 -0.005721 20 Atom 0.091198 -0.032253 -0.058945 21 Atom -0.342340 0.692468 -0.350127 22 Atom 0.017720 -0.019280 0.001560 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000910 -0.001603 -0.000698 2 Atom 0.000691 -0.001966 -0.000457 3 Atom -0.000871 -0.002526 0.000170 4 Atom 0.000169 -0.000454 -0.000136 5 Atom 0.004425 0.001714 0.000448 6 Atom 0.024613 -0.016825 -0.008424 7 Atom 0.006101 -0.006076 -0.006998 8 Atom 0.000346 -0.014972 -0.002224 9 Atom -0.209173 -0.003709 0.040355 10 Atom -0.027978 0.005306 -0.003619 11 Atom -0.008402 0.011308 -0.004263 12 Atom -0.007427 0.005767 -0.002879 13 Atom 0.002917 0.002063 0.001182 14 Atom 0.000208 0.013710 -0.000611 15 Atom 0.002584 0.002277 0.000111 16 Atom 0.004778 0.003065 0.002608 17 Atom 0.003181 0.000794 0.000162 18 Atom 0.001414 0.001528 0.000509 19 Atom -0.003936 0.012633 -0.005659 20 Atom -0.067861 0.029790 -0.010575 21 Atom 0.016167 0.013334 0.163978 22 Atom 0.000718 0.029269 0.002466 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0026 -0.344 -0.123 -0.115 0.1581 0.4754 0.8655 1 C(13) Bbb -0.0016 -0.209 -0.075 -0.070 -0.2891 0.8604 -0.4197 Bcc 0.0041 0.553 0.197 0.184 0.9442 0.1838 -0.2735 Baa -0.0021 -1.097 -0.391 -0.366 0.3395 0.2758 0.8992 2 H(1) Bbb -0.0015 -0.804 -0.287 -0.268 -0.2533 0.9475 -0.1950 Bcc 0.0036 1.902 0.679 0.634 0.9059 0.1615 -0.3916 Baa -0.0024 -1.285 -0.459 -0.429 0.4278 0.5289 0.7330 3 H(1) Bbb -0.0019 -1.023 -0.365 -0.341 -0.1247 0.8377 -0.5317 Bcc 0.0043 2.309 0.824 0.770 0.8952 -0.1360 -0.4243 Baa -0.0015 -0.780 -0.278 -0.260 0.0833 0.4301 0.8989 4 H(1) Bbb -0.0012 -0.621 -0.222 -0.207 -0.0923 0.9015 -0.4228 Bcc 0.0026 1.401 0.500 0.467 0.9922 0.0478 -0.1148 Baa -0.0086 -1.159 -0.414 -0.387 -0.0268 -0.2294 0.9730 5 C(13) Bbb -0.0080 -1.079 -0.385 -0.360 -0.1938 0.9561 0.2200 Bcc 0.0167 2.238 0.799 0.747 0.9807 0.1826 0.0701 Baa -0.0225 -3.015 -1.076 -1.006 -0.6067 0.7130 -0.3515 6 C(13) Bbb -0.0168 -2.249 -0.803 -0.750 0.0755 0.4918 0.8674 Bcc 0.0392 5.265 1.879 1.756 0.7914 0.4997 -0.3522 Baa -0.0092 -4.888 -1.744 -1.630 0.3018 0.3599 0.8828 7 H(1) Bbb -0.0040 -2.153 -0.768 -0.718 0.7550 -0.6557 0.0092 Bcc 0.0132 7.040 2.512 2.348 0.5822 0.6637 -0.4696 Baa -0.0118 -6.277 -2.240 -2.094 0.7468 0.3765 0.5482 8 H(1) Bbb -0.0089 -4.774 -1.703 -1.592 -0.3458 0.9240 -0.1634 Bcc 0.0207 11.050 3.943 3.686 -0.5680 -0.0675 0.8202 Baa -0.5067 -67.990 -24.261 -22.679 -0.1551 -0.0490 0.9867 9 C(13) Bbb -0.4938 -66.265 -23.645 -22.104 0.9777 0.1353 0.1604 Bcc 1.0005 134.256 47.906 44.783 -0.1414 0.9896 0.0269 Baa -0.0252 -13.453 -4.801 -4.488 -0.1117 0.0149 0.9936 10 H(1) Bbb -0.0163 -8.694 -3.102 -2.900 0.6229 0.7802 0.0583 Bcc 0.0415 22.148 7.903 7.388 0.7743 -0.6254 0.0964 Baa -0.0118 -1.590 -0.567 -0.530 0.0006 0.8033 0.5955 11 C(13) Bbb -0.0107 -1.439 -0.513 -0.480 -0.4835 -0.5211 0.7034 Bcc 0.0226 3.028 1.081 1.010 0.8754 -0.2883 0.3881 Baa -0.0072 -3.853 -1.375 -1.285 -0.4753 -0.1810 0.8610 12 H(1) Bbb -0.0058 -3.070 -1.096 -1.024 0.3549 0.8561 0.3758 Bcc 0.0130 6.923 2.470 2.309 0.8051 -0.4842 0.3426 Baa -0.0099 -5.285 -1.886 -1.763 0.0136 -0.6592 0.7519 13 H(1) Bbb -0.0080 -4.269 -1.523 -1.424 -0.1385 0.7434 0.6543 Bcc 0.0179 9.554 3.409 3.187 0.9903 0.1130 0.0812 Baa -0.0102 -5.416 -1.933 -1.807 0.7491 -0.2411 -0.6169 14 H(1) Bbb -0.0078 -4.168 -1.487 -1.390 0.1948 0.9704 -0.1428 Bcc 0.0180 9.584 3.420 3.197 0.6331 -0.0132 0.7739 Baa -0.0036 -0.483 -0.172 -0.161 -0.4011 0.3497 0.8467 15 C(13) Bbb -0.0016 -0.221 -0.079 -0.074 -0.2277 0.8572 -0.4619 Bcc 0.0052 0.704 0.251 0.235 0.8873 0.3780 0.2642 Baa -0.0043 -2.284 -0.815 -0.762 -0.5769 0.8087 -0.1146 16 H(1) Bbb -0.0031 -1.676 -0.598 -0.559 -0.4034 -0.1601 0.9009 Bcc 0.0074 3.960 1.413 1.321 0.7102 0.5660 0.4186 Baa -0.0026 -1.388 -0.495 -0.463 -0.5755 0.7078 0.4098 17 H(1) Bbb -0.0017 -0.909 -0.324 -0.303 0.1536 -0.3986 0.9042 Bcc 0.0043 2.297 0.820 0.766 0.8033 0.5833 0.1206 Baa -0.0017 -0.912 -0.325 -0.304 -0.4660 0.6105 0.6404 18 H(1) Bbb -0.0016 -0.871 -0.311 -0.291 0.0062 0.7260 -0.6876 Bcc 0.0033 1.783 0.636 0.595 0.8848 0.3165 0.3421 Baa -0.0148 1.073 0.383 0.358 -0.2018 0.6819 0.7031 19 O(17) Bbb -0.0080 0.576 0.205 0.192 0.4180 0.7091 -0.5678 Bcc 0.0228 -1.649 -0.588 -0.550 0.8858 -0.1793 0.4281 Baa -0.0658 4.764 1.700 1.589 -0.3488 -0.4451 0.8247 20 O(17) Bbb -0.0607 4.394 1.568 1.466 0.2527 0.8028 0.5401 Bcc 0.1266 -9.158 -3.268 -3.055 0.9025 -0.3968 0.1675 Baa -0.3785 27.389 9.773 9.136 -0.2864 -0.1408 0.9477 21 O(17) Bbb -0.3394 24.562 8.764 8.193 0.9580 -0.0596 0.2806 Bcc 0.7180 -51.951 -18.537 -17.329 0.0170 0.9882 0.1519 Baa -0.0217 -11.584 -4.133 -3.864 -0.4942 -0.5429 0.6790 22 H(1) Bbb -0.0184 -9.798 -3.496 -3.268 -0.3526 0.8391 0.4142 Bcc 0.0401 21.382 7.630 7.132 0.7946 0.0348 0.6061 --------------------------------------------------------------------------------- 1\1\GINC-NODE226\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\10-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\C,-2.159395 9365,-0.1235763774,1.1296491384\H,-2.1886246845,-0.9741462527,1.811584 7987\H,-1.9891464286,0.7808556154,1.7100535826\H,-3.1243549452,-0.0439 274507,0.6300461706\C,-1.0484260117,-0.3173736064,0.1101369318\C,0.311 1669139,-0.5361594048,0.8078466247\H,0.4148887197,-1.6147807399,0.9994 970102\H,0.2983798653,-0.0620544322,1.7908606126\C,1.5250710095,-0.027 4973705,0.0792098677\H,0.3305716147,1.8954380909,0.0395675251\C,2.8546 054677,-0.182075781,0.7239259124\H,3.2000676373,-1.2241765078,0.679603 5838\H,3.6016124175,0.4312484644,0.2210959836\H,2.8114350376,0.1050769 712,1.7740894917\C,-1.3855807012,-1.4594417909,-0.8427433127\H,-0.5661 69806,-1.6763434251,-1.5269516592\H,-1.5868785409,-2.3603304378,-0.264 5157919\H,-2.2755194532,-1.2149590936,-1.4212574846\O,-0.9788106285,0. 8220157265,-0.7726794618\O,-0.6340169507,1.9883338809,-0.0393113362\O, 1.578259288,-0.1243467196,-1.2824360916\H,0.7155781158,0.1295676412,-1 .632151096\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0352937\S2=0.75 4017\S2-1=0.\S2A=0.750013\RMSD=3.262e-09\RMSF=4.739e-06\Dipole=-0.0229 08,-0.7081909,0.6583174\Quadrupole=0.1799508,-0.7249598,0.545009,3.259 0311,1.7133796,0.4593027\PG=C01 [X(C6H13O3)]\\@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 7 days 0 hours 44 minutes 26.6 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 10 20:20:33 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-15-b06.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-2.1593959365,-0.1235763774,1.1296491384 H,0,-2.1886246845,-0.9741462527,1.8115847987 H,0,-1.9891464286,0.7808556154,1.7100535826 H,0,-3.1243549452,-0.0439274507,0.6300461706 C,0,-1.0484260117,-0.3173736064,0.1101369318 C,0,0.3111669139,-0.5361594048,0.8078466247 H,0,0.4148887197,-1.6147807399,0.9994970102 H,0,0.2983798653,-0.0620544322,1.7908606126 C,0,1.5250710095,-0.0274973705,0.0792098677 H,0,0.3305716147,1.8954380909,0.0395675251 C,0,2.8546054677,-0.182075781,0.7239259124 H,0,3.2000676373,-1.2241765078,0.6796035838 H,0,3.6016124175,0.4312484644,0.2210959836 H,0,2.8114350376,0.1050769712,1.7740894917 C,0,-1.3855807012,-1.4594417909,-0.8427433127 H,0,-0.566169806,-1.6763434251,-1.5269516592 H,0,-1.5868785409,-2.3603304378,-0.2645157919 H,0,-2.2755194532,-1.2149590936,-1.4212574846 O,0,-0.9788106285,0.8220157265,-0.7726794618 O,0,-0.6340169507,1.9883338809,-0.0393113362 O,0,1.578259288,-0.1243467196,-1.2824360916 H,0,0.7155781158,0.1295676412,-1.632151096 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.088 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5203 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5437 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5251 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4431 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1004 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0914 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5044 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4857 calculate D2E/DX2 analytically ! ! R12 R(9,21) 1.3661 calculate D2E/DX2 analytically ! ! R13 R(10,20) 0.9723 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0988 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0896 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0893 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0893 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4202 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9649 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5991 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6633 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.8462 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8093 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.4474 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.4278 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.0127 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.6649 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 110.1734 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.7741 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.2372 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.6912 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.4963 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.5833 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.3484 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 105.6657 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.8597 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.3856 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 118.4728 calculate D2E/DX2 analytically ! ! A20 A(6,9,21) 119.3535 calculate D2E/DX2 analytically ! ! A21 A(11,9,21) 112.9742 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.2564 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 110.7769 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.8169 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 107.4407 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.5352 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.8829 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 112.0397 calculate D2E/DX2 analytically ! ! A29 A(5,15,17) 109.1795 calculate D2E/DX2 analytically ! ! A30 A(5,15,18) 110.1438 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 107.9242 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 109.0068 calculate D2E/DX2 analytically ! ! A33 A(17,15,18) 108.4569 calculate D2E/DX2 analytically ! ! A34 A(5,19,20) 110.1342 calculate D2E/DX2 analytically ! ! A35 A(10,20,19) 101.7879 calculate D2E/DX2 analytically ! ! A36 A(9,21,22) 107.9261 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -55.9788 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 68.7419 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -178.3831 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 63.7869 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) -171.4924 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -58.6174 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -175.8117 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -51.091 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 61.784 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 88.0196 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -26.3518 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) -148.3649 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -36.0723 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -150.4436 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 87.5433 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -149.613 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 96.0156 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -25.9975 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -174.9161 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -55.421 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 63.5671 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -50.6294 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 68.8657 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -172.1462 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 67.5195 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -172.9854 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -53.9973 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) 63.5696 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -59.2906 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -178.518 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,11) 178.458 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,21) -37.0098 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) -59.1569 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,21) 85.3754 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 55.2954 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,21) -160.1723 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 74.4019 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -166.1551 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) -45.1865 calculate D2E/DX2 analytically ! ! D40 D(21,9,11,12) -72.2777 calculate D2E/DX2 analytically ! ! D41 D(21,9,11,13) 47.1652 calculate D2E/DX2 analytically ! ! D42 D(21,9,11,14) 168.1339 calculate D2E/DX2 analytically ! ! D43 D(6,9,21,22) 42.8699 calculate D2E/DX2 analytically ! ! D44 D(11,9,21,22) -170.7721 calculate D2E/DX2 analytically ! ! D45 D(5,19,20,10) 80.7629 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 6 0 -2.159396 -0.123576 1.129649 2 1 0 -2.188625 -0.974146 1.811585 3 1 0 -1.989146 0.780856 1.710054 4 1 0 -3.124355 -0.043927 0.630046 5 6 0 -1.048426 -0.317374 0.110137 6 6 0 0.311167 -0.536159 0.807847 7 1 0 0.414889 -1.614781 0.999497 8 1 0 0.298380 -0.062054 1.790861 9 6 0 1.525071 -0.027497 0.079210 10 1 0 0.330572 1.895438 0.039568 11 6 0 2.854605 -0.182076 0.723926 12 1 0 3.200068 -1.224177 0.679604 13 1 0 3.601612 0.431248 0.221096 14 1 0 2.811435 0.105077 1.774089 15 6 0 -1.385581 -1.459442 -0.842743 16 1 0 -0.566170 -1.676343 -1.526952 17 1 0 -1.586879 -2.360330 -0.264516 18 1 0 -2.275519 -1.214959 -1.421257 19 8 0 -0.978811 0.822016 -0.772679 20 8 0 -0.634017 1.988334 -0.039311 21 8 0 1.578259 -0.124347 -1.282436 22 1 0 0.715578 0.129568 -1.632151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090578 0.000000 3 H 1.088049 1.769218 0.000000 4 H 1.089538 1.771139 1.770701 0.000000 5 C 1.520269 2.150890 2.156570 2.157443 0.000000 6 C 2.525364 2.729154 2.799991 3.475157 1.543748 7 H 2.977847 2.801461 3.467470 3.889771 2.148375 8 H 2.545908 2.649063 2.439222 3.614268 2.168849 9 C 3.832486 4.205806 3.957627 4.681971 2.589956 10 H 3.385947 4.209621 3.068210 4.005786 2.608285 11 C 5.030730 5.219631 5.036032 5.981293 3.953315 12 H 5.489782 5.511978 5.657731 6.433799 4.381356 13 H 5.858542 6.166979 5.796189 6.755122 4.711221 14 H 5.017644 5.115342 4.848336 6.046870 4.224421 15 C 2.504727 2.815288 3.449637 2.682560 1.525114 16 H 3.465109 3.777733 4.305914 3.723135 2.181612 17 H 2.697136 2.567839 3.731996 2.920582 2.145686 18 H 2.776999 3.242963 3.724298 2.509917 2.157913 19 O 2.430387 3.371686 2.680753 2.705708 1.443059 20 O 2.855418 3.823468 2.520845 3.283277 2.347415 21 O 4.448395 4.948185 4.743498 5.077267 2.979261 22 H 3.994634 4.638092 4.348568 4.460126 2.519332 6 7 8 9 10 6 C 0.000000 7 H 1.100414 0.000000 8 H 1.091447 1.746651 0.000000 9 C 1.504397 2.144505 2.106113 0.000000 10 H 2.550156 3.640084 2.626755 2.264085 0.000000 11 C 2.569338 2.842675 2.772552 1.485670 3.339934 12 H 2.972467 2.830570 3.317410 2.144324 4.286683 13 H 3.479538 3.866180 3.690373 2.131338 3.588386 14 H 2.756111 3.049810 2.518662 2.131883 3.516908 15 C 2.540836 2.580634 3.424074 3.372292 3.870255 16 H 2.742448 2.710942 3.789624 3.109942 4.001968 17 H 2.842558 2.482065 3.613979 3.904419 4.677675 18 H 3.481468 3.641182 4.274558 4.255109 4.312805 19 O 2.450866 3.319787 2.997421 2.777915 1.877888 20 O 2.825618 3.893811 2.902238 2.956228 0.972256 21 O 2.478789 2.963451 3.329733 1.366122 2.717342 22 H 2.561314 3.171551 3.453662 1.899659 2.461945 11 12 13 14 15 11 C 0.000000 12 H 1.098764 0.000000 13 H 1.089506 1.764058 0.000000 14 H 1.089571 1.765177 1.772726 0.000000 15 C 4.697371 4.837464 5.438617 5.187531 0.000000 16 H 4.359012 4.388381 4.986785 5.047628 1.089322 17 H 5.044660 5.009697 5.911782 5.438686 1.089251 18 H 5.655691 5.864790 6.320443 6.150597 1.089239 19 O 4.235930 4.874326 4.703250 4.622337 2.318495 20 O 4.178959 5.053441 4.520275 4.325069 3.619048 21 O 2.378630 2.772993 2.581328 3.303893 3.280268 22 H 3.197446 3.653700 3.443070 3.999461 2.750088 16 17 18 19 20 16 H 0.000000 17 H 1.761655 0.000000 18 H 1.773675 1.767527 0.000000 19 O 2.642158 3.279528 2.500275 0.000000 20 O 3.955697 4.457527 3.855566 1.420215 0.000000 21 O 2.658394 4.006730 4.007533 2.773817 3.301961 22 H 2.217038 3.656682 3.286167 2.022160 2.795274 21 22 21 O 0.000000 22 H 0.964879 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 6 0 -2.163713 -0.085617 1.121816 2 1 0 -2.192334 -0.908141 1.837353 3 1 0 -2.000619 0.842299 1.666080 4 1 0 -3.126535 -0.030906 0.614792 5 6 0 -1.046777 -0.314897 0.116281 6 6 0 0.310338 -0.498709 0.828750 7 1 0 0.418182 -1.568207 1.064241 8 1 0 0.290420 0.014565 1.791771 9 6 0 1.525449 -0.013880 0.086013 10 1 0 0.322119 1.900011 -0.036871 11 6 0 2.852467 -0.135821 0.742799 12 1 0 3.203050 -1.177153 0.742196 13 1 0 3.599074 0.460395 0.219225 14 1 0 2.802713 0.193213 1.780308 15 6 0 -1.373797 -1.496086 -0.791366 16 1 0 -0.549974 -1.736367 -1.462338 17 1 0 -1.573729 -2.373912 -0.178246 18 1 0 -2.261983 -1.279490 -1.383525 19 8 0 -0.978130 0.788310 -0.811426 20 8 0 -0.642491 1.984918 -0.124050 21 8 0 1.585877 -0.165273 -1.270349 22 1 0 0.723763 0.070103 -1.634147 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3005781 1.1605637 1.0889628 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 517.2119379828 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 = 517.1972161130 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.47D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-b06.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 = 0.7540 S= 0.5020 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) = -462.035293661 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, 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 0.12343226D+03 **** Warning!!: The largest beta MO coefficient is 0.12431881D+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= 7.01D+01 1.16D+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= 7.73D+00 3.29D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 2.98D-01 8.28D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 6.23D-03 9.17D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 7.01D-05 8.48D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 7.72D-07 6.57D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 9.02D-09 6.70D-06. 45 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 9.57D-11 7.01D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.02D-12 6.05D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.76D-14 6.69D-09. 1 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 7.25D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 515 with 69 vectors. Isotropic polarizability for W= 0.000000 90.38 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 -- -19.31979 -19.30909 -19.27789 -10.36137 -10.34498 Alpha occ. eigenvalues -- -10.29884 -10.28749 -10.28218 -10.27914 -1.24193 Alpha occ. eigenvalues -- -1.16147 -1.02379 -0.90754 -0.86717 -0.80447 Alpha occ. eigenvalues -- -0.80237 -0.69463 -0.68139 -0.63586 -0.58651 Alpha occ. eigenvalues -- -0.57809 -0.56437 -0.55682 -0.52485 -0.51356 Alpha occ. eigenvalues -- -0.49845 -0.48668 -0.48237 -0.47703 -0.46704 Alpha occ. eigenvalues -- -0.46099 -0.45322 -0.42535 -0.41803 -0.38747 Alpha occ. eigenvalues -- -0.36386 -0.25067 Alpha virt. eigenvalues -- 0.02724 0.03317 0.03677 0.03945 0.05053 Alpha virt. eigenvalues -- 0.05384 0.05499 0.05886 0.06277 0.07331 Alpha virt. eigenvalues -- 0.07696 0.08146 0.08225 0.10003 0.10642 Alpha virt. eigenvalues -- 0.10914 0.11234 0.11665 0.11940 0.12510 Alpha virt. eigenvalues -- 0.12983 0.13145 0.13450 0.13928 0.14275 Alpha virt. eigenvalues -- 0.14374 0.14755 0.15166 0.15841 0.16364 Alpha virt. eigenvalues -- 0.16695 0.16800 0.17846 0.18244 0.18940 Alpha virt. eigenvalues -- 0.19721 0.20351 0.20855 0.21218 0.21762 Alpha virt. eigenvalues -- 0.22740 0.22862 0.23123 0.23312 0.23927 Alpha virt. eigenvalues -- 0.24474 0.24488 0.24717 0.25759 0.26127 Alpha virt. eigenvalues -- 0.26176 0.27272 0.27372 0.28282 0.28839 Alpha virt. eigenvalues -- 0.29342 0.29385 0.29853 0.30892 0.31693 Alpha virt. eigenvalues -- 0.31940 0.32607 0.32831 0.33135 0.33503 Alpha virt. eigenvalues -- 0.33955 0.34895 0.35030 0.35436 0.35935 Alpha virt. eigenvalues -- 0.36071 0.37019 0.37331 0.37480 0.37544 Alpha virt. eigenvalues -- 0.38392 0.38608 0.38910 0.39344 0.39975 Alpha virt. eigenvalues -- 0.40581 0.40759 0.41475 0.41566 0.41824 Alpha virt. eigenvalues -- 0.42606 0.43234 0.43567 0.44153 0.44533 Alpha virt. eigenvalues -- 0.44703 0.45161 0.45496 0.45855 0.47010 Alpha virt. eigenvalues -- 0.47098 0.47364 0.48081 0.48688 0.49002 Alpha virt. eigenvalues -- 0.49102 0.49642 0.49732 0.50310 0.50887 Alpha virt. eigenvalues -- 0.51316 0.51780 0.51951 0.53221 0.53547 Alpha virt. eigenvalues -- 0.53886 0.54792 0.54968 0.55847 0.56211 Alpha virt. eigenvalues -- 0.56659 0.57030 0.57670 0.57973 0.58852 Alpha virt. eigenvalues -- 0.59020 0.59781 0.60485 0.61134 0.61639 Alpha virt. eigenvalues -- 0.61882 0.62832 0.63123 0.63765 0.64546 Alpha virt. eigenvalues -- 0.64784 0.65659 0.65985 0.66254 0.67219 Alpha virt. eigenvalues -- 0.68569 0.69327 0.69516 0.70365 0.71010 Alpha virt. eigenvalues -- 0.71901 0.72659 0.73825 0.74115 0.75156 Alpha virt. eigenvalues -- 0.75952 0.76156 0.77051 0.77431 0.78349 Alpha virt. eigenvalues -- 0.78597 0.78966 0.79287 0.79684 0.80823 Alpha virt. eigenvalues -- 0.81671 0.82175 0.82719 0.83104 0.83436 Alpha virt. eigenvalues -- 0.84547 0.84714 0.86071 0.86433 0.87185 Alpha virt. eigenvalues -- 0.87789 0.88447 0.88650 0.89420 0.89658 Alpha virt. eigenvalues -- 0.90246 0.91109 0.91788 0.91949 0.92452 Alpha virt. eigenvalues -- 0.93051 0.93258 0.94295 0.94537 0.95127 Alpha virt. eigenvalues -- 0.96244 0.96902 0.97280 0.97811 0.98636 Alpha virt. eigenvalues -- 0.98906 0.99924 1.00130 1.00404 1.00611 Alpha virt. eigenvalues -- 1.01988 1.02147 1.03245 1.03962 1.04774 Alpha virt. eigenvalues -- 1.05653 1.06222 1.06589 1.07903 1.08028 Alpha virt. eigenvalues -- 1.09417 1.09832 1.10287 1.10887 1.11048 Alpha virt. eigenvalues -- 1.11867 1.12198 1.12720 1.13598 1.14251 Alpha virt. eigenvalues -- 1.14875 1.15154 1.16361 1.16757 1.17734 Alpha virt. eigenvalues -- 1.18375 1.18627 1.19430 1.20723 1.21461 Alpha virt. eigenvalues -- 1.21503 1.21957 1.22384 1.22996 1.23408 Alpha virt. eigenvalues -- 1.24290 1.25295 1.25825 1.25924 1.27020 Alpha virt. eigenvalues -- 1.28727 1.29066 1.29965 1.30625 1.31519 Alpha virt. eigenvalues -- 1.32725 1.33088 1.33242 1.34174 1.35569 Alpha virt. eigenvalues -- 1.36724 1.37027 1.37574 1.38462 1.39114 Alpha virt. eigenvalues -- 1.40337 1.41233 1.41702 1.42109 1.42694 Alpha virt. eigenvalues -- 1.43577 1.43968 1.45424 1.45904 1.46900 Alpha virt. eigenvalues -- 1.47730 1.48110 1.48503 1.50122 1.50718 Alpha virt. eigenvalues -- 1.50971 1.51695 1.52609 1.53004 1.53466 Alpha virt. eigenvalues -- 1.54441 1.55024 1.55433 1.56355 1.56721 Alpha virt. eigenvalues -- 1.57480 1.57703 1.58181 1.59326 1.59645 Alpha virt. eigenvalues -- 1.60373 1.60615 1.60845 1.61507 1.61611 Alpha virt. eigenvalues -- 1.62946 1.63149 1.63596 1.64010 1.65142 Alpha virt. eigenvalues -- 1.65699 1.66408 1.66770 1.67815 1.68673 Alpha virt. eigenvalues -- 1.69619 1.70339 1.71046 1.71711 1.72541 Alpha virt. eigenvalues -- 1.73133 1.73489 1.74889 1.75901 1.76151 Alpha virt. eigenvalues -- 1.76674 1.77247 1.77912 1.79068 1.79343 Alpha virt. eigenvalues -- 1.81185 1.82331 1.82857 1.83577 1.85143 Alpha virt. eigenvalues -- 1.85505 1.85977 1.86965 1.87377 1.88032 Alpha virt. eigenvalues -- 1.88803 1.90052 1.90965 1.91348 1.91908 Alpha virt. eigenvalues -- 1.92638 1.93978 1.94659 1.95346 1.96504 Alpha virt. eigenvalues -- 1.97887 1.99238 2.00106 2.00769 2.02075 Alpha virt. eigenvalues -- 2.02424 2.03418 2.03929 2.05366 2.06410 Alpha virt. eigenvalues -- 2.07264 2.09143 2.09787 2.10509 2.11561 Alpha virt. eigenvalues -- 2.12509 2.12784 2.14019 2.15109 2.15685 Alpha virt. eigenvalues -- 2.16317 2.17350 2.18424 2.18962 2.20241 Alpha virt. eigenvalues -- 2.21213 2.21794 2.22239 2.23190 2.24644 Alpha virt. eigenvalues -- 2.26551 2.27334 2.29051 2.30953 2.31367 Alpha virt. eigenvalues -- 2.34004 2.35666 2.36300 2.36572 2.37195 Alpha virt. eigenvalues -- 2.37996 2.39614 2.40609 2.42112 2.44408 Alpha virt. eigenvalues -- 2.46982 2.47260 2.47820 2.49968 2.51352 Alpha virt. eigenvalues -- 2.52737 2.53570 2.55034 2.57027 2.57963 Alpha virt. eigenvalues -- 2.59937 2.62063 2.65005 2.65902 2.66188 Alpha virt. eigenvalues -- 2.69632 2.71365 2.72431 2.74865 2.77053 Alpha virt. eigenvalues -- 2.78856 2.79739 2.81229 2.83722 2.84264 Alpha virt. eigenvalues -- 2.85626 2.87115 2.87913 2.90559 2.94667 Alpha virt. eigenvalues -- 2.94841 2.96840 2.98581 3.01731 3.02338 Alpha virt. eigenvalues -- 3.04264 3.05880 3.08322 3.10243 3.11149 Alpha virt. eigenvalues -- 3.13289 3.15811 3.16631 3.18592 3.19830 Alpha virt. eigenvalues -- 3.21345 3.24119 3.24867 3.27127 3.29236 Alpha virt. eigenvalues -- 3.30519 3.32657 3.32965 3.35242 3.36914 Alpha virt. eigenvalues -- 3.37760 3.38139 3.40434 3.42193 3.42838 Alpha virt. eigenvalues -- 3.44203 3.45138 3.47672 3.47806 3.49582 Alpha virt. eigenvalues -- 3.49764 3.51910 3.52783 3.52971 3.54607 Alpha virt. eigenvalues -- 3.55682 3.56219 3.56805 3.58167 3.58602 Alpha virt. eigenvalues -- 3.59470 3.60527 3.61439 3.62354 3.63427 Alpha virt. eigenvalues -- 3.65037 3.65439 3.67299 3.68345 3.68796 Alpha virt. eigenvalues -- 3.69920 3.71275 3.72450 3.72863 3.74207 Alpha virt. eigenvalues -- 3.74614 3.75662 3.77289 3.77837 3.79320 Alpha virt. eigenvalues -- 3.79631 3.79923 3.81723 3.83615 3.86405 Alpha virt. eigenvalues -- 3.87695 3.87870 3.88999 3.89533 3.90273 Alpha virt. eigenvalues -- 3.91560 3.94239 3.94860 3.95338 3.97078 Alpha virt. eigenvalues -- 3.97943 3.98782 3.99847 4.00395 4.00828 Alpha virt. eigenvalues -- 4.01816 4.02505 4.04258 4.05318 4.06718 Alpha virt. eigenvalues -- 4.08201 4.10438 4.11400 4.11897 4.12998 Alpha virt. eigenvalues -- 4.13975 4.16265 4.17297 4.18236 4.19188 Alpha virt. eigenvalues -- 4.20808 4.22930 4.23913 4.24681 4.25138 Alpha virt. eigenvalues -- 4.26472 4.27453 4.29787 4.30157 4.32599 Alpha virt. eigenvalues -- 4.34027 4.34797 4.36904 4.38420 4.39643 Alpha virt. eigenvalues -- 4.40688 4.41844 4.43382 4.43611 4.44604 Alpha virt. eigenvalues -- 4.48235 4.48891 4.50025 4.52503 4.54377 Alpha virt. eigenvalues -- 4.54435 4.56175 4.57294 4.58328 4.60256 Alpha virt. eigenvalues -- 4.60883 4.61325 4.62966 4.63622 4.64815 Alpha virt. eigenvalues -- 4.66828 4.68952 4.69356 4.69625 4.71521 Alpha virt. eigenvalues -- 4.73117 4.73181 4.75283 4.77080 4.78080 Alpha virt. eigenvalues -- 4.79037 4.81127 4.83267 4.84768 4.84934 Alpha virt. eigenvalues -- 4.88129 4.90364 4.90813 4.91028 4.93348 Alpha virt. eigenvalues -- 4.94602 4.94637 4.96801 4.99047 5.00688 Alpha virt. eigenvalues -- 5.02096 5.03326 5.05074 5.05953 5.09402 Alpha virt. eigenvalues -- 5.09915 5.11685 5.13504 5.13595 5.14897 Alpha virt. eigenvalues -- 5.15199 5.16792 5.19291 5.20279 5.22306 Alpha virt. eigenvalues -- 5.22946 5.24667 5.25759 5.26589 5.27637 Alpha virt. eigenvalues -- 5.29178 5.30659 5.32055 5.32580 5.35014 Alpha virt. eigenvalues -- 5.36031 5.39799 5.40224 5.42187 5.43988 Alpha virt. eigenvalues -- 5.45077 5.45483 5.47858 5.49566 5.51571 Alpha virt. eigenvalues -- 5.52208 5.54874 5.57455 5.58654 5.63430 Alpha virt. eigenvalues -- 5.66092 5.69003 5.70323 5.71677 5.78918 Alpha virt. eigenvalues -- 5.82329 5.83834 5.87351 5.88643 5.89867 Alpha virt. eigenvalues -- 5.91272 5.92532 5.94894 5.96708 5.98054 Alpha virt. eigenvalues -- 5.99698 6.03594 6.05467 6.11128 6.12120 Alpha virt. eigenvalues -- 6.13413 6.23746 6.34586 6.38467 6.43372 Alpha virt. eigenvalues -- 6.47638 6.51142 6.52533 6.54960 6.58117 Alpha virt. eigenvalues -- 6.61290 6.62390 6.63720 6.67151 6.68840 Alpha virt. eigenvalues -- 6.70690 6.72363 6.75522 6.78950 6.82332 Alpha virt. eigenvalues -- 6.86912 6.88952 6.96048 6.99797 7.02373 Alpha virt. eigenvalues -- 7.03517 7.06554 7.07595 7.09559 7.12053 Alpha virt. eigenvalues -- 7.16278 7.18905 7.25651 7.26540 7.32976 Alpha virt. eigenvalues -- 7.36041 7.43954 7.47988 7.52380 7.70926 Alpha virt. eigenvalues -- 7.75950 7.78674 7.87544 7.95432 8.20207 Alpha virt. eigenvalues -- 8.27073 8.45935 15.57191 15.83923 16.26651 Alpha virt. eigenvalues -- 16.68430 17.53775 17.90381 18.27232 19.01484 Alpha virt. eigenvalues -- 20.01017 Beta occ. eigenvalues -- -19.31981 -19.30838 -19.27430 -10.36126 -10.33454 Beta occ. eigenvalues -- -10.29907 -10.28748 -10.28271 -10.27915 -1.24099 Beta occ. eigenvalues -- -1.15029 -1.02272 -0.90266 -0.85826 -0.80327 Beta occ. eigenvalues -- -0.80122 -0.68679 -0.67637 -0.62977 -0.58426 Beta occ. eigenvalues -- -0.57142 -0.55971 -0.54675 -0.51464 -0.50665 Beta occ. eigenvalues -- -0.49430 -0.48546 -0.47918 -0.47651 -0.46279 Beta occ. eigenvalues -- -0.45381 -0.44347 -0.42417 -0.40689 -0.38613 Beta occ. eigenvalues -- -0.36238 Beta virt. eigenvalues -- 0.01951 0.03352 0.03589 0.04040 0.04366 Beta virt. eigenvalues -- 0.05344 0.05620 0.05959 0.06309 0.06781 Beta virt. eigenvalues -- 0.07587 0.08149 0.08379 0.08480 0.10254 Beta virt. eigenvalues -- 0.10890 0.11179 0.11452 0.11813 0.12182 Beta virt. eigenvalues -- 0.12675 0.13211 0.13427 0.13650 0.14221 Beta virt. eigenvalues -- 0.14406 0.14533 0.15129 0.15576 0.15992 Beta virt. eigenvalues -- 0.16524 0.16850 0.17006 0.18037 0.18380 Beta virt. eigenvalues -- 0.19117 0.20050 0.20536 0.21092 0.21370 Beta virt. eigenvalues -- 0.22071 0.22998 0.23219 0.23393 0.23612 Beta virt. eigenvalues -- 0.24135 0.24623 0.24784 0.24985 0.25886 Beta virt. eigenvalues -- 0.26317 0.26624 0.27564 0.27630 0.28449 Beta virt. eigenvalues -- 0.29095 0.29670 0.29698 0.30163 0.31177 Beta virt. eigenvalues -- 0.31922 0.32119 0.32862 0.32987 0.33456 Beta virt. eigenvalues -- 0.33727 0.34118 0.35094 0.35230 0.35484 Beta virt. eigenvalues -- 0.36107 0.36232 0.37195 0.37449 0.37644 Beta virt. eigenvalues -- 0.37812 0.38584 0.38735 0.39055 0.39617 Beta virt. eigenvalues -- 0.40115 0.40862 0.40968 0.41575 0.41748 Beta virt. eigenvalues -- 0.42066 0.42837 0.43404 0.43797 0.44427 Beta virt. eigenvalues -- 0.44697 0.44879 0.45471 0.45582 0.46023 Beta virt. eigenvalues -- 0.47129 0.47411 0.47523 0.48190 0.48827 Beta virt. eigenvalues -- 0.49150 0.49415 0.49773 0.49856 0.50373 Beta virt. eigenvalues -- 0.51099 0.51427 0.51919 0.52023 0.53290 Beta virt. eigenvalues -- 0.53637 0.54024 0.54968 0.55148 0.55892 Beta virt. eigenvalues -- 0.56297 0.56755 0.57175 0.57836 0.58193 Beta virt. eigenvalues -- 0.58920 0.59098 0.59928 0.60584 0.61246 Beta virt. eigenvalues -- 0.61693 0.61995 0.62905 0.63158 0.63995 Beta virt. eigenvalues -- 0.64660 0.64854 0.65750 0.66043 0.66435 Beta virt. eigenvalues -- 0.67351 0.68615 0.69270 0.69692 0.70501 Beta virt. eigenvalues -- 0.71175 0.71933 0.72729 0.74064 0.74148 Beta virt. eigenvalues -- 0.75277 0.76114 0.76191 0.77126 0.77456 Beta virt. eigenvalues -- 0.78442 0.78728 0.78971 0.79346 0.79808 Beta virt. eigenvalues -- 0.80934 0.81754 0.82310 0.82799 0.83330 Beta virt. eigenvalues -- 0.83519 0.84616 0.84869 0.86139 0.86495 Beta virt. eigenvalues -- 0.87206 0.88020 0.88566 0.88751 0.89500 Beta virt. eigenvalues -- 0.89729 0.90314 0.91226 0.91864 0.92005 Beta virt. eigenvalues -- 0.92590 0.93083 0.93324 0.94385 0.94649 Beta virt. eigenvalues -- 0.95368 0.96324 0.96943 0.97291 0.97891 Beta virt. eigenvalues -- 0.98767 0.99091 1.00193 1.00249 1.00474 Beta virt. eigenvalues -- 1.00648 1.02021 1.02324 1.03452 1.04143 Beta virt. eigenvalues -- 1.04809 1.05785 1.06324 1.06715 1.07983 Beta virt. eigenvalues -- 1.08050 1.09444 1.09926 1.10358 1.10943 Beta virt. eigenvalues -- 1.11140 1.11967 1.12295 1.12785 1.13633 Beta virt. eigenvalues -- 1.14294 1.14969 1.15208 1.16426 1.16759 Beta virt. eigenvalues -- 1.17847 1.18364 1.18705 1.19518 1.20795 Beta virt. eigenvalues -- 1.21513 1.21579 1.22056 1.22390 1.23111 Beta virt. eigenvalues -- 1.23584 1.24481 1.25361 1.25887 1.25976 Beta virt. eigenvalues -- 1.27057 1.28857 1.29156 1.30059 1.30677 Beta virt. eigenvalues -- 1.31549 1.32840 1.33127 1.33426 1.34245 Beta virt. eigenvalues -- 1.35564 1.36776 1.37092 1.37682 1.38514 Beta virt. eigenvalues -- 1.39114 1.40380 1.41250 1.41904 1.42235 Beta virt. eigenvalues -- 1.42723 1.43607 1.44123 1.45615 1.45988 Beta virt. eigenvalues -- 1.46951 1.47830 1.48253 1.48729 1.50246 Beta virt. eigenvalues -- 1.50790 1.51282 1.51793 1.52671 1.53043 Beta virt. eigenvalues -- 1.53592 1.54534 1.55095 1.55637 1.56396 Beta virt. eigenvalues -- 1.56846 1.57536 1.57884 1.58230 1.59390 Beta virt. eigenvalues -- 1.59719 1.60413 1.60635 1.60987 1.61649 Beta virt. eigenvalues -- 1.61815 1.63078 1.63217 1.63767 1.64085 Beta virt. eigenvalues -- 1.65177 1.65838 1.66624 1.66871 1.67991 Beta virt. eigenvalues -- 1.68764 1.69878 1.70391 1.71102 1.71817 Beta virt. eigenvalues -- 1.72749 1.73455 1.73791 1.74985 1.76041 Beta virt. eigenvalues -- 1.76420 1.76930 1.77457 1.78094 1.79184 Beta virt. eigenvalues -- 1.79463 1.81339 1.82445 1.83213 1.83718 Beta virt. eigenvalues -- 1.85280 1.85556 1.86083 1.87083 1.87550 Beta virt. eigenvalues -- 1.88150 1.89015 1.90172 1.91091 1.91521 Beta virt. eigenvalues -- 1.92015 1.92781 1.94149 1.94770 1.95414 Beta virt. eigenvalues -- 1.96812 1.97958 1.99404 2.00238 2.00862 Beta virt. eigenvalues -- 2.02167 2.02605 2.03499 2.04033 2.05524 Beta virt. eigenvalues -- 2.06483 2.07326 2.09224 2.09801 2.10610 Beta virt. eigenvalues -- 2.11580 2.12649 2.12924 2.14135 2.15196 Beta virt. eigenvalues -- 2.15755 2.16377 2.17539 2.18497 2.19053 Beta virt. eigenvalues -- 2.20418 2.21353 2.21873 2.22329 2.23332 Beta virt. eigenvalues -- 2.24730 2.26585 2.27551 2.29253 2.31254 Beta virt. eigenvalues -- 2.31444 2.34077 2.35758 2.36365 2.36730 Beta virt. eigenvalues -- 2.37398 2.38151 2.39821 2.40934 2.42233 Beta virt. eigenvalues -- 2.44515 2.47137 2.47592 2.48053 2.50188 Beta virt. eigenvalues -- 2.51587 2.53119 2.53728 2.55210 2.57267 Beta virt. eigenvalues -- 2.58086 2.60383 2.62198 2.65172 2.66301 Beta virt. eigenvalues -- 2.66356 2.69780 2.71505 2.72621 2.75291 Beta virt. eigenvalues -- 2.77345 2.79167 2.79901 2.81546 2.83917 Beta virt. eigenvalues -- 2.84394 2.85896 2.87342 2.88105 2.91231 Beta virt. eigenvalues -- 2.94881 2.95012 2.97259 2.98939 3.01906 Beta virt. eigenvalues -- 3.02568 3.04679 3.06023 3.08510 3.10652 Beta virt. eigenvalues -- 3.11812 3.13977 3.16079 3.17019 3.19095 Beta virt. eigenvalues -- 3.20140 3.21595 3.24412 3.25012 3.27313 Beta virt. eigenvalues -- 3.29697 3.30701 3.32909 3.33220 3.35760 Beta virt. eigenvalues -- 3.37214 3.37968 3.38437 3.40614 3.42436 Beta virt. eigenvalues -- 3.43040 3.44625 3.45517 3.47840 3.48174 Beta virt. eigenvalues -- 3.49806 3.50352 3.52192 3.53104 3.53166 Beta virt. eigenvalues -- 3.54979 3.55829 3.56466 3.57235 3.58464 Beta virt. eigenvalues -- 3.59034 3.59888 3.60959 3.61766 3.62603 Beta virt. eigenvalues -- 3.63665 3.65338 3.65669 3.67556 3.68679 Beta virt. eigenvalues -- 3.68976 3.70652 3.71601 3.73039 3.73527 Beta virt. eigenvalues -- 3.74849 3.75263 3.76413 3.77569 3.78142 Beta virt. eigenvalues -- 3.79647 3.79858 3.80288 3.82347 3.84001 Beta virt. eigenvalues -- 3.86818 3.88063 3.88673 3.89518 3.89993 Beta virt. eigenvalues -- 3.90526 3.92154 3.94484 3.95074 3.95609 Beta virt. eigenvalues -- 3.97394 3.98237 3.99069 3.99968 4.01090 Beta virt. eigenvalues -- 4.01281 4.02059 4.02727 4.04523 4.05526 Beta virt. eigenvalues -- 4.06968 4.08388 4.10663 4.11701 4.12088 Beta virt. eigenvalues -- 4.13185 4.14592 4.16623 4.17668 4.18513 Beta virt. eigenvalues -- 4.19683 4.21290 4.23537 4.24228 4.25031 Beta virt. eigenvalues -- 4.25345 4.26816 4.27613 4.30182 4.30507 Beta virt. eigenvalues -- 4.32717 4.34244 4.35002 4.37163 4.38813 Beta virt. eigenvalues -- 4.39770 4.40973 4.42134 4.43674 4.43797 Beta virt. eigenvalues -- 4.44797 4.48591 4.49255 4.50391 4.52767 Beta virt. eigenvalues -- 4.54613 4.54870 4.56392 4.57556 4.58536 Beta virt. eigenvalues -- 4.60457 4.61129 4.61564 4.63144 4.63823 Beta virt. eigenvalues -- 4.64995 4.66920 4.69125 4.69506 4.69986 Beta virt. eigenvalues -- 4.71753 4.73290 4.73584 4.75629 4.77298 Beta virt. eigenvalues -- 4.78254 4.79285 4.81279 4.83478 4.84977 Beta virt. eigenvalues -- 4.85113 4.88337 4.90512 4.91002 4.91250 Beta virt. eigenvalues -- 4.93590 4.94772 4.94820 4.96988 4.99251 Beta virt. eigenvalues -- 5.00827 5.02435 5.03435 5.05369 5.06125 Beta virt. eigenvalues -- 5.09690 5.10051 5.11847 5.13553 5.13751 Beta virt. eigenvalues -- 5.15031 5.15387 5.16935 5.19560 5.20475 Beta virt. eigenvalues -- 5.22539 5.23436 5.24879 5.25951 5.26693 Beta virt. eigenvalues -- 5.27856 5.29460 5.30804 5.32293 5.32735 Beta virt. eigenvalues -- 5.35197 5.36197 5.39960 5.40375 5.42324 Beta virt. eigenvalues -- 5.44143 5.45232 5.45634 5.48208 5.49791 Beta virt. eigenvalues -- 5.51667 5.52345 5.55033 5.57729 5.58811 Beta virt. eigenvalues -- 5.63682 5.66231 5.69160 5.70538 5.71774 Beta virt. eigenvalues -- 5.79213 5.82604 5.83968 5.87453 5.88923 Beta virt. eigenvalues -- 5.89989 5.91499 5.92606 5.95169 5.96768 Beta virt. eigenvalues -- 5.98183 6.00063 6.03817 6.05581 6.11337 Beta virt. eigenvalues -- 6.12199 6.13431 6.23831 6.34900 6.38682 Beta virt. eigenvalues -- 6.43640 6.47714 6.51211 6.52664 6.55102 Beta virt. eigenvalues -- 6.58172 6.61438 6.62520 6.63773 6.67684 Beta virt. eigenvalues -- 6.69377 6.70784 6.72494 6.75680 6.79643 Beta virt. eigenvalues -- 6.82515 6.86981 6.89002 6.96147 7.00236 Beta virt. eigenvalues -- 7.02512 7.03763 7.07314 7.07703 7.09697 Beta virt. eigenvalues -- 7.12414 7.17171 7.19014 7.25787 7.27065 Beta virt. eigenvalues -- 7.33791 7.36134 7.44921 7.48130 7.52436 Beta virt. eigenvalues -- 7.71099 7.76207 7.78801 7.87625 7.95778 Beta virt. eigenvalues -- 8.20612 8.27229 8.45961 15.57645 15.84026 Beta virt. eigenvalues -- 16.27052 16.69719 17.53812 17.90403 18.27242 Beta virt. eigenvalues -- 19.01549 20.01298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.237637 0.421973 0.442526 0.474015 -0.708753 -0.016140 2 H 0.421973 0.374929 0.011628 0.003624 0.006913 -0.029968 3 H 0.442526 0.011628 0.374055 -0.002071 -0.042411 -0.067756 4 H 0.474015 0.003624 -0.002071 0.377207 -0.054474 0.012071 5 C -0.708753 0.006913 -0.042411 -0.054474 6.921355 -0.660716 6 C -0.016140 -0.029968 -0.067756 0.012071 -0.660716 6.922514 7 H -0.017215 -0.001041 -0.003449 0.003100 -0.060294 0.374885 8 H -0.062060 -0.013779 -0.021860 -0.002200 -0.081423 0.274428 9 C -0.029137 0.004579 0.002524 0.001247 -0.053911 -0.130131 10 H 0.003521 -0.002440 -0.005727 0.001360 -0.004408 0.012079 11 C -0.004105 -0.000235 0.001906 0.000124 -0.003616 -0.012722 12 H 0.000415 0.000182 -0.000296 0.000164 0.015709 -0.030562 13 H 0.000744 -0.000014 0.000170 -0.000086 -0.010165 -0.001792 14 H -0.001670 -0.000130 0.000514 0.000015 0.001317 0.009939 15 C -0.097656 -0.023119 0.005614 -0.033012 -0.658363 -0.053366 16 H 0.030931 -0.000639 0.001211 0.003732 -0.113175 -0.035431 17 H -0.013012 0.000936 0.002658 -0.007443 -0.040689 -0.016990 18 H -0.071338 -0.007504 -0.004258 -0.013474 -0.131457 0.046777 19 O -0.047623 -0.015641 -0.004722 -0.011060 -0.557066 0.202624 20 O -0.000168 -0.004283 0.002153 0.001107 -0.082962 -0.083537 21 O -0.003784 0.000070 -0.000048 -0.000580 0.023136 0.100188 22 H -0.018874 0.000440 -0.000748 -0.000507 0.019963 -0.023576 7 8 9 10 11 12 1 C -0.017215 -0.062060 -0.029137 0.003521 -0.004105 0.000415 2 H -0.001041 -0.013779 0.004579 -0.002440 -0.000235 0.000182 3 H -0.003449 -0.021860 0.002524 -0.005727 0.001906 -0.000296 4 H 0.003100 -0.002200 0.001247 0.001360 0.000124 0.000164 5 C -0.060294 -0.081423 -0.053911 -0.004408 -0.003616 0.015709 6 C 0.374885 0.274428 -0.130131 0.012079 -0.012722 -0.030562 7 H 0.457861 -0.055046 -0.003638 0.007299 -0.010439 -0.008897 8 H -0.055046 0.562958 0.006644 0.024588 -0.039046 0.009521 9 C -0.003638 0.006644 6.366107 0.023384 -0.602456 -0.024672 10 H 0.007299 0.024588 0.023384 0.533948 -0.023788 0.000357 11 C -0.010439 -0.039046 -0.602456 -0.023788 6.645748 0.366207 12 H -0.008897 0.009521 -0.024672 0.000357 0.366207 0.413307 13 H -0.003727 -0.001831 -0.047328 -0.000776 0.405644 -0.003123 14 H -0.002578 -0.013845 -0.053364 -0.004431 0.456581 -0.019030 15 C -0.058942 0.069207 -0.025305 0.005671 -0.006675 0.000534 16 H -0.006975 0.006597 -0.006715 0.001910 -0.000860 0.001015 17 H -0.007864 -0.000521 0.012521 -0.000649 0.000563 -0.000242 18 H -0.000095 0.004628 -0.007668 -0.000150 -0.000452 -0.000283 19 O 0.019126 0.004813 -0.015473 0.041971 0.003512 -0.001157 20 O -0.002755 0.031838 0.015760 0.123056 0.002455 0.000009 21 O -0.026710 0.017414 -0.262981 0.010598 -0.117282 0.028283 22 H 0.023797 -0.017612 0.092025 0.001975 0.001976 -0.007909 13 14 15 16 17 18 1 C 0.000744 -0.001670 -0.097656 0.030931 -0.013012 -0.071338 2 H -0.000014 -0.000130 -0.023119 -0.000639 0.000936 -0.007504 3 H 0.000170 0.000514 0.005614 0.001211 0.002658 -0.004258 4 H -0.000086 0.000015 -0.033012 0.003732 -0.007443 -0.013474 5 C -0.010165 0.001317 -0.658363 -0.113175 -0.040689 -0.131457 6 C -0.001792 0.009939 -0.053366 -0.035431 -0.016990 0.046777 7 H -0.003727 -0.002578 -0.058942 -0.006975 -0.007864 -0.000095 8 H -0.001831 -0.013845 0.069207 0.006597 -0.000521 0.004628 9 C -0.047328 -0.053364 -0.025305 -0.006715 0.012521 -0.007668 10 H -0.000776 -0.004431 0.005671 0.001910 -0.000649 -0.000150 11 C 0.405644 0.456581 -0.006675 -0.000860 0.000563 -0.000452 12 H -0.003123 -0.019030 0.000534 0.001015 -0.000242 -0.000283 13 H 0.360392 0.001024 0.000609 -0.000365 0.000125 0.000069 14 H 0.001024 0.387215 -0.000922 -0.000385 0.000095 0.000060 15 C 0.000609 -0.000922 6.736652 0.442174 0.447872 0.479998 16 H -0.000365 -0.000385 0.442174 0.429651 -0.032137 -0.012413 17 H 0.000125 0.000095 0.447872 -0.032137 0.390067 0.006287 18 H 0.000069 0.000060 0.479998 -0.012413 0.006287 0.444133 19 O 0.000844 -0.000033 0.111461 0.015717 -0.007866 0.016066 20 O 0.000827 0.000327 -0.000477 -0.001826 0.003154 -0.004650 21 O -0.004020 -0.014388 0.021279 -0.004648 0.002518 0.004384 22 H -0.008777 0.003658 -0.022735 -0.023474 0.000256 0.001452 19 20 21 22 1 C -0.047623 -0.000168 -0.003784 -0.018874 2 H -0.015641 -0.004283 0.000070 0.000440 3 H -0.004722 0.002153 -0.000048 -0.000748 4 H -0.011060 0.001107 -0.000580 -0.000507 5 C -0.557066 -0.082962 0.023136 0.019963 6 C 0.202624 -0.083537 0.100188 -0.023576 7 H 0.019126 -0.002755 -0.026710 0.023797 8 H 0.004813 0.031838 0.017414 -0.017612 9 C -0.015473 0.015760 -0.262981 0.092025 10 H 0.041971 0.123056 0.010598 0.001975 11 C 0.003512 0.002455 -0.117282 0.001976 12 H -0.001157 0.000009 0.028283 -0.007909 13 H 0.000844 0.000827 -0.004020 -0.008777 14 H -0.000033 0.000327 -0.014388 0.003658 15 C 0.111461 -0.000477 0.021279 -0.022735 16 H 0.015717 -0.001826 -0.004648 -0.023474 17 H -0.007866 0.003154 0.002518 0.000256 18 H 0.016066 -0.004650 0.004384 0.001452 19 O 9.070623 -0.216732 -0.004899 0.002922 20 O -0.216732 8.704198 0.008390 0.000745 21 O -0.004899 0.008390 9.005367 0.019885 22 H 0.002922 0.000745 0.019885 0.744083 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.002662 -0.000725 -0.000576 -0.001435 0.009156 -0.001477 2 H -0.000725 -0.000300 0.000179 -0.000661 0.002596 -0.000724 3 H -0.000576 0.000179 0.000843 -0.001331 0.000790 -0.000605 4 H -0.001435 -0.000661 -0.001331 0.004305 -0.005518 0.000571 5 C 0.009156 0.002596 0.000790 -0.005518 0.047134 0.028707 6 C -0.001477 -0.000724 -0.000605 0.000571 0.028707 -0.105198 7 H -0.002972 -0.000038 -0.000246 0.000312 -0.003800 0.009909 8 H 0.001387 -0.000280 -0.000869 0.000696 0.003091 0.023215 9 C 0.001175 -0.001113 0.000042 0.001795 -0.092218 -0.015055 10 H -0.000039 0.000079 -0.000014 -0.000012 -0.002190 0.004075 11 C -0.000262 0.000334 0.000233 -0.000485 0.011130 0.017323 12 H -0.000068 -0.000046 -0.000005 0.000020 -0.000142 0.006238 13 H -0.000008 0.000055 0.000013 -0.000045 0.001953 -0.001867 14 H 0.000035 0.000001 0.000034 -0.000024 -0.001144 0.002245 15 C 0.000184 -0.000237 0.000521 0.001688 -0.012931 0.010395 16 H -0.000283 -0.000215 -0.000008 0.000454 0.000369 0.001245 17 H 0.000136 -0.000340 -0.000047 0.000557 -0.007205 0.004884 18 H -0.000393 0.000261 0.000072 -0.000730 -0.007602 -0.000132 19 O -0.001484 0.000409 0.000142 -0.000561 0.011928 -0.005019 20 O 0.001030 -0.000224 -0.000287 0.001033 -0.002753 0.002271 21 O -0.000049 0.000031 -0.000023 0.000122 -0.002927 0.006888 22 H -0.000029 -0.000016 0.000022 0.000024 -0.001276 0.022500 7 8 9 10 11 12 1 C -0.002972 0.001387 0.001175 -0.000039 -0.000262 -0.000068 2 H -0.000038 -0.000280 -0.001113 0.000079 0.000334 -0.000046 3 H -0.000246 -0.000869 0.000042 -0.000014 0.000233 -0.000005 4 H 0.000312 0.000696 0.001795 -0.000012 -0.000485 0.000020 5 C -0.003800 0.003091 -0.092218 -0.002190 0.011130 -0.000142 6 C 0.009909 0.023215 -0.015055 0.004075 0.017323 0.006238 7 H 0.022450 0.002291 0.006800 0.000534 -0.000328 -0.000667 8 H 0.002291 0.006911 -0.033503 -0.001900 0.000554 0.001086 9 C 0.006800 -0.033503 1.308066 0.021203 -0.139860 0.005213 10 H 0.000534 -0.001900 0.021203 -0.016520 -0.003644 -0.000022 11 C -0.000328 0.000554 -0.139860 -0.003644 0.016232 -0.000421 12 H -0.000667 0.001086 0.005213 -0.000022 -0.000421 0.014637 13 H -0.000346 -0.000141 -0.018451 -0.000193 0.016664 -0.000282 14 H 0.000034 -0.000766 -0.010847 -0.000408 0.002801 0.000505 15 C -0.000349 -0.003085 0.004832 -0.001203 -0.001413 -0.000107 16 H -0.000169 -0.000395 0.004924 -0.000299 -0.001635 0.000344 17 H 0.001126 0.000166 -0.001154 0.000062 -0.000145 0.000030 18 H -0.000764 0.000218 0.001529 -0.000061 -0.000112 -0.000022 19 O -0.000596 -0.000982 -0.003702 -0.000886 0.001741 -0.000114 20 O 0.000375 -0.000401 -0.009074 0.006020 0.000760 -0.000004 21 O -0.001663 0.001978 -0.113420 -0.003012 0.013120 0.001841 22 H 0.000884 0.000312 -0.039641 -0.001047 0.003828 -0.000363 13 14 15 16 17 18 1 C -0.000008 0.000035 0.000184 -0.000283 0.000136 -0.000393 2 H 0.000055 0.000001 -0.000237 -0.000215 -0.000340 0.000261 3 H 0.000013 0.000034 0.000521 -0.000008 -0.000047 0.000072 4 H -0.000045 -0.000024 0.001688 0.000454 0.000557 -0.000730 5 C 0.001953 -0.001144 -0.012931 0.000369 -0.007205 -0.007602 6 C -0.001867 0.002245 0.010395 0.001245 0.004884 -0.000132 7 H -0.000346 0.000034 -0.000349 -0.000169 0.001126 -0.000764 8 H -0.000141 -0.000766 -0.003085 -0.000395 0.000166 0.000218 9 C -0.018451 -0.010847 0.004832 0.004924 -0.001154 0.001529 10 H -0.000193 -0.000408 -0.001203 -0.000299 0.000062 -0.000061 11 C 0.016664 0.002801 -0.001413 -0.001635 -0.000145 -0.000112 12 H -0.000282 0.000505 -0.000107 0.000344 0.000030 -0.000022 13 H 0.011276 -0.000941 0.000075 -0.000344 -0.000030 0.000022 14 H -0.000941 0.003094 -0.000022 0.000130 -0.000016 -0.000010 15 C 0.000075 -0.000022 0.007021 -0.003009 -0.000484 0.007156 16 H -0.000344 0.000130 -0.003009 -0.003592 0.000506 0.001429 17 H -0.000030 -0.000016 -0.000484 0.000506 0.000751 0.001147 18 H 0.000022 -0.000010 0.007156 0.001429 0.001147 -0.003651 19 O 0.000062 0.000219 -0.002824 -0.001491 -0.000442 0.001058 20 O 0.000181 -0.000120 0.001767 0.000544 0.000069 0.000327 21 O 0.000223 -0.000053 0.002189 0.002515 0.001006 0.000060 22 H 0.001525 -0.000197 -0.002476 -0.001703 -0.000101 0.000158 19 20 21 22 1 C -0.001484 0.001030 -0.000049 -0.000029 2 H 0.000409 -0.000224 0.000031 -0.000016 3 H 0.000142 -0.000287 -0.000023 0.000022 4 H -0.000561 0.001033 0.000122 0.000024 5 C 0.011928 -0.002753 -0.002927 -0.001276 6 C -0.005019 0.002271 0.006888 0.022500 7 H -0.000596 0.000375 -0.001663 0.000884 8 H -0.000982 -0.000401 0.001978 0.000312 9 C -0.003702 -0.009074 -0.113420 -0.039641 10 H -0.000886 0.006020 -0.003012 -0.001047 11 C 0.001741 0.000760 0.013120 0.003828 12 H -0.000114 -0.000004 0.001841 -0.000363 13 H 0.000062 0.000181 0.000223 0.001525 14 H 0.000219 -0.000120 -0.000053 -0.000197 15 C -0.002824 0.001767 0.002189 -0.002476 16 H -0.001491 0.000544 0.002515 -0.001703 17 H -0.000442 0.000069 0.001006 -0.000101 18 H 0.001058 0.000327 0.000060 0.000158 19 O -0.000863 -0.001393 -0.000459 0.001606 20 O -0.001393 0.029176 0.000489 -0.000120 21 O -0.000459 0.000489 0.190376 0.018854 22 H 0.001606 -0.000120 0.018854 -0.019578 Mulliken charges and spin densities: 1 2 1 C -1.520229 0.000641 2 H 0.273520 -0.000972 3 H 0.308388 -0.001122 4 H 0.247140 0.000775 5 C 2.275489 -0.022851 6 C -0.792821 0.010389 7 H 0.383598 0.032778 8 H 0.296587 -0.000416 9 C 0.737985 0.877542 10 H 0.250652 0.000524 11 C -1.063039 -0.063586 12 H 0.260469 0.027649 13 H 0.311554 0.009401 14 H 0.250029 -0.005451 15 C -1.340501 0.007688 16 H 0.306105 -0.000684 17 H 0.260361 0.000476 18 H 0.249887 -0.000041 19 O -0.607408 -0.003652 20 O -0.496629 0.029666 21 O -0.802172 0.118085 22 H 0.211034 -0.016835 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.691181 -0.000679 5 C 2.275489 -0.022851 6 C -0.112636 0.042750 9 C 0.737985 0.877542 11 C -0.240987 -0.031988 15 C -0.524147 0.007438 19 O -0.607408 -0.003652 20 O -0.245977 0.030189 21 O -0.591138 0.101250 APT charges: 1 1 C -0.023991 2 H 0.002885 3 H 0.015496 4 H -0.007672 5 C 0.463394 6 C -0.019253 7 H -0.039533 8 H -0.007469 9 C 0.321667 10 H 0.284480 11 C 0.053653 12 H -0.042851 13 H -0.003617 14 H 0.007711 15 C -0.015181 16 H 0.008116 17 H 0.005981 18 H 0.007135 19 O -0.371503 20 O -0.326897 21 O -0.637027 22 H 0.324478 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013282 5 C 0.463394 6 C -0.066255 9 C 0.321667 11 C 0.014895 15 C 0.006051 19 O -0.371503 20 O -0.042417 21 O -0.312549 Electronic spatial extent (au): = 1303.5554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0581 Y= -1.7314 Z= 1.7442 Tot= 2.4583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.9755 YY= -58.0320 ZZ= -56.4525 XY= 4.4750 XZ= 2.1202 YZ= 0.7164 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= -0.8786 ZZ= 0.7008 XY= 4.4750 XZ= 2.1202 YZ= 0.7164 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7046 YYY= 2.9551 ZZZ= -8.1030 XYY= 5.3708 XXY= 1.5989 XXZ= 4.1458 XZZ= -3.3544 YZZ= 3.2829 YYZ= 0.1153 XYZ= -2.4197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -991.8048 YYYY= -381.5473 ZZZZ= -316.7785 XXXY= -1.7518 XXXZ= 10.6999 YYYX= 7.6032 YYYZ= -1.3931 ZZZX= 1.8904 ZZZY= 0.1294 XXYY= -233.2806 XXZZ= -234.0431 YYZZ= -117.7484 XXYZ= -0.8764 YYXZ= -4.1368 ZZXY= 2.2467 N-N= 5.171972161130D+02 E-N=-2.114548319189D+03 KE= 4.593133943897D+02 Exact polarizability: 99.627 1.716 87.637 0.908 0.911 83.882 Approx polarizability: 94.615 1.131 97.439 1.319 1.138 94.176 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00100 -1.12742 -0.40229 -0.37607 2 H(1) -0.00003 -0.12916 -0.04609 -0.04308 3 H(1) 0.00011 0.46965 0.16758 0.15666 4 H(1) -0.00003 -0.15063 -0.05375 -0.05025 5 C(13) 0.00512 5.75798 2.05459 1.92066 6 C(13) 0.00226 2.53838 0.90576 0.84671 7 H(1) 0.02138 95.56451 34.09979 31.87689 8 H(1) 0.00524 23.44278 8.36496 7.81967 9 C(13) 0.10044 112.91011 40.28913 37.66276 10 H(1) -0.00243 -10.84975 -3.87146 -3.61909 11 C(13) -0.01228 -13.80021 -4.92426 -4.60325 12 H(1) 0.02183 97.58841 34.82197 32.55199 13 H(1) 0.00634 28.36071 10.11981 9.46011 14 H(1) 0.00319 14.25930 5.08807 4.75639 15 C(13) 0.00090 1.00870 0.35993 0.33647 16 H(1) -0.00002 -0.07852 -0.02802 -0.02619 17 H(1) 0.00011 0.49975 0.17832 0.16670 18 H(1) 0.00007 0.32450 0.11579 0.10824 19 O(17) -0.00081 0.49361 0.17613 0.16465 20 O(17) 0.00501 -3.03939 -1.08453 -1.01383 21 O(17) 0.01253 -7.59263 -2.70924 -2.53263 22 H(1) 0.00093 4.15774 1.48358 1.38687 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003477 -0.001592 -0.001885 2 Atom 0.002591 -0.001417 -0.001174 3 Atom 0.002997 -0.001940 -0.001057 4 Atom 0.002565 -0.001210 -0.001355 5 Atom 0.015734 -0.007251 -0.008483 6 Atom 0.016205 -0.005683 -0.010522 7 Atom 0.001339 0.002892 -0.004231 8 Atom -0.000949 -0.009211 0.010159 9 Atom -0.464254 0.969505 -0.505251 10 Atom 0.018252 0.006312 -0.024564 11 Atom 0.014787 -0.008680 -0.006107 12 Atom 0.006055 -0.001412 -0.004643 13 Atom 0.017405 -0.008498 -0.008907 14 Atom 0.001207 -0.007943 0.006736 15 Atom 0.003464 -0.000901 -0.002563 16 Atom 0.001807 -0.000502 -0.001305 17 Atom 0.001876 -0.000109 -0.001767 18 Atom 0.002244 -0.001163 -0.001082 19 Atom 0.015885 -0.010164 -0.005721 20 Atom 0.091198 -0.032253 -0.058945 21 Atom -0.342340 0.692468 -0.350127 22 Atom 0.017720 -0.019280 0.001560 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000910 -0.001603 -0.000698 2 Atom 0.000691 -0.001966 -0.000457 3 Atom -0.000871 -0.002526 0.000170 4 Atom 0.000169 -0.000454 -0.000136 5 Atom 0.004425 0.001714 0.000448 6 Atom 0.024613 -0.016825 -0.008424 7 Atom 0.006101 -0.006076 -0.006998 8 Atom 0.000346 -0.014972 -0.002224 9 Atom -0.209173 -0.003709 0.040355 10 Atom -0.027978 0.005306 -0.003619 11 Atom -0.008403 0.011308 -0.004262 12 Atom -0.007427 0.005767 -0.002879 13 Atom 0.002917 0.002063 0.001182 14 Atom 0.000208 0.013710 -0.000611 15 Atom 0.002584 0.002277 0.000111 16 Atom 0.004778 0.003065 0.002608 17 Atom 0.003181 0.000794 0.000162 18 Atom 0.001414 0.001528 0.000509 19 Atom -0.003936 0.012633 -0.005659 20 Atom -0.067861 0.029790 -0.010575 21 Atom 0.016167 0.013334 0.163978 22 Atom 0.000718 0.029269 0.002466 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0026 -0.344 -0.123 -0.115 0.1581 0.4754 0.8655 1 C(13) Bbb -0.0016 -0.209 -0.075 -0.070 -0.2891 0.8604 -0.4197 Bcc 0.0041 0.553 0.197 0.184 0.9442 0.1838 -0.2735 Baa -0.0021 -1.097 -0.391 -0.366 0.3395 0.2758 0.8992 2 H(1) Bbb -0.0015 -0.804 -0.287 -0.268 -0.2533 0.9475 -0.1950 Bcc 0.0036 1.902 0.679 0.634 0.9059 0.1615 -0.3916 Baa -0.0024 -1.285 -0.459 -0.429 0.4278 0.5289 0.7330 3 H(1) Bbb -0.0019 -1.023 -0.365 -0.341 -0.1247 0.8377 -0.5317 Bcc 0.0043 2.309 0.824 0.770 0.8952 -0.1360 -0.4243 Baa -0.0015 -0.780 -0.278 -0.260 0.0833 0.4301 0.8989 4 H(1) Bbb -0.0012 -0.621 -0.222 -0.207 -0.0923 0.9015 -0.4228 Bcc 0.0026 1.401 0.500 0.467 0.9922 0.0478 -0.1148 Baa -0.0086 -1.159 -0.414 -0.387 -0.0268 -0.2294 0.9730 5 C(13) Bbb -0.0080 -1.079 -0.385 -0.360 -0.1938 0.9561 0.2200 Bcc 0.0167 2.238 0.799 0.747 0.9807 0.1826 0.0701 Baa -0.0225 -3.015 -1.076 -1.006 -0.6067 0.7130 -0.3515 6 C(13) Bbb -0.0168 -2.249 -0.803 -0.750 0.0755 0.4918 0.8674 Bcc 0.0392 5.265 1.879 1.756 0.7914 0.4997 -0.3522 Baa -0.0092 -4.888 -1.744 -1.630 0.3018 0.3599 0.8828 7 H(1) Bbb -0.0040 -2.153 -0.768 -0.718 0.7550 -0.6557 0.0092 Bcc 0.0132 7.040 2.512 2.348 0.5822 0.6637 -0.4696 Baa -0.0118 -6.277 -2.240 -2.094 0.7468 0.3765 0.5482 8 H(1) Bbb -0.0089 -4.774 -1.703 -1.592 -0.3458 0.9240 -0.1634 Bcc 0.0207 11.050 3.943 3.686 -0.5680 -0.0675 0.8202 Baa -0.5067 -67.990 -24.261 -22.679 -0.1551 -0.0490 0.9867 9 C(13) Bbb -0.4938 -66.265 -23.645 -22.104 0.9777 0.1353 0.1605 Bcc 1.0005 134.256 47.906 44.783 -0.1414 0.9896 0.0269 Baa -0.0252 -13.453 -4.800 -4.488 -0.1117 0.0149 0.9936 10 H(1) Bbb -0.0163 -8.694 -3.102 -2.900 0.6229 0.7802 0.0583 Bcc 0.0415 22.148 7.903 7.388 0.7743 -0.6254 0.0964 Baa -0.0118 -1.590 -0.567 -0.530 0.0006 0.8033 0.5955 11 C(13) Bbb -0.0107 -1.439 -0.513 -0.480 -0.4835 -0.5211 0.7034 Bcc 0.0226 3.028 1.081 1.010 0.8754 -0.2883 0.3881 Baa -0.0072 -3.853 -1.375 -1.285 -0.4753 -0.1810 0.8610 12 H(1) Bbb -0.0058 -3.070 -1.096 -1.024 0.3549 0.8561 0.3758 Bcc 0.0130 6.923 2.470 2.309 0.8051 -0.4842 0.3426 Baa -0.0099 -5.285 -1.886 -1.763 0.0136 -0.6592 0.7519 13 H(1) Bbb -0.0080 -4.269 -1.523 -1.424 -0.1385 0.7434 0.6543 Bcc 0.0179 9.554 3.409 3.187 0.9903 0.1130 0.0812 Baa -0.0102 -5.416 -1.933 -1.807 0.7491 -0.2412 -0.6169 14 H(1) Bbb -0.0078 -4.168 -1.487 -1.390 0.1948 0.9704 -0.1428 Bcc 0.0180 9.584 3.420 3.197 0.6331 -0.0132 0.7739 Baa -0.0036 -0.483 -0.172 -0.161 -0.4011 0.3497 0.8467 15 C(13) Bbb -0.0016 -0.221 -0.079 -0.074 -0.2277 0.8572 -0.4619 Bcc 0.0052 0.704 0.251 0.235 0.8873 0.3780 0.2642 Baa -0.0043 -2.284 -0.815 -0.762 -0.5769 0.8087 -0.1146 16 H(1) Bbb -0.0031 -1.676 -0.598 -0.559 -0.4034 -0.1601 0.9009 Bcc 0.0074 3.960 1.413 1.321 0.7102 0.5660 0.4186 Baa -0.0026 -1.388 -0.495 -0.463 -0.5755 0.7078 0.4098 17 H(1) Bbb -0.0017 -0.909 -0.324 -0.303 0.1536 -0.3986 0.9042 Bcc 0.0043 2.297 0.820 0.766 0.8033 0.5833 0.1206 Baa -0.0017 -0.912 -0.325 -0.304 -0.4660 0.6105 0.6404 18 H(1) Bbb -0.0016 -0.871 -0.311 -0.291 0.0061 0.7260 -0.6876 Bcc 0.0033 1.783 0.636 0.595 0.8848 0.3165 0.3421 Baa -0.0148 1.073 0.383 0.358 -0.2018 0.6819 0.7031 19 O(17) Bbb -0.0080 0.576 0.205 0.192 0.4180 0.7092 -0.5678 Bcc 0.0228 -1.649 -0.588 -0.550 0.8858 -0.1793 0.4281 Baa -0.0658 4.764 1.700 1.589 -0.3488 -0.4451 0.8247 20 O(17) Bbb -0.0607 4.394 1.568 1.466 0.2527 0.8028 0.5401 Bcc 0.1266 -9.158 -3.268 -3.055 0.9025 -0.3968 0.1675 Baa -0.3785 27.389 9.773 9.136 -0.2864 -0.1408 0.9477 21 O(17) Bbb -0.3394 24.562 8.764 8.193 0.9580 -0.0596 0.2806 Bcc 0.7180 -51.951 -18.537 -17.329 0.0170 0.9882 0.1519 Baa -0.0217 -11.584 -4.133 -3.864 -0.4942 -0.5429 0.6790 22 H(1) Bbb -0.0184 -9.798 -3.496 -3.268 -0.3526 0.8391 0.4142 Bcc 0.0401 21.382 7.630 7.132 0.7946 0.0348 0.6061 --------------------------------------------------------------------------------- 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 --- -8.0272 -6.3028 -0.0004 -0.0003 0.0005 14.4650 Low frequencies --- 75.4564 116.4280 157.9631 Diagonal vibrational polarizability: 7.4686276 26.0526259 14.0834193 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 -- 75.2765 116.3866 157.9348 Red. masses -- 2.8634 4.0318 2.6946 Frc consts -- 0.0096 0.0322 0.0396 IR Inten -- 0.8375 3.0027 1.8350 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 -0.06 -0.10 -0.05 -0.10 0.00 -0.08 2 1 -0.01 0.00 0.00 0.00 -0.11 -0.07 -0.12 0.05 -0.01 3 1 0.13 -0.01 0.07 -0.19 -0.09 -0.03 -0.18 0.05 -0.14 4 1 0.02 0.14 0.07 -0.04 -0.20 -0.10 -0.06 -0.09 -0.16 5 6 -0.02 -0.03 -0.02 0.01 0.04 -0.01 -0.01 -0.02 0.02 6 6 0.00 -0.15 -0.07 -0.01 0.12 0.04 -0.04 0.03 0.07 7 1 0.02 -0.18 -0.25 -0.06 0.16 0.24 -0.03 0.04 0.14 8 1 0.02 -0.30 0.01 -0.01 0.30 -0.05 -0.06 0.09 0.04 9 6 -0.04 -0.01 -0.02 -0.01 -0.05 -0.06 -0.06 0.01 0.02 10 1 0.12 -0.16 0.06 -0.01 0.10 0.02 0.21 -0.22 0.06 11 6 -0.04 0.26 0.05 0.00 0.10 -0.05 -0.01 0.05 -0.09 12 1 0.13 0.32 0.15 -0.01 0.10 0.23 0.17 0.11 -0.44 13 1 -0.12 0.34 0.03 0.00 -0.05 -0.23 -0.14 0.34 0.04 14 1 -0.14 0.34 0.02 0.02 0.39 -0.14 -0.01 -0.28 0.01 15 6 -0.15 0.03 -0.04 0.13 0.06 -0.08 0.08 -0.05 0.02 16 1 -0.21 0.00 -0.09 0.20 0.06 0.01 0.19 -0.12 0.18 17 1 -0.18 0.02 -0.06 0.06 0.05 -0.11 -0.07 0.00 0.04 18 1 -0.17 0.11 0.02 0.19 0.07 -0.17 0.19 -0.04 -0.14 19 8 0.03 -0.01 0.01 -0.01 0.10 0.06 0.04 -0.01 0.02 20 8 0.13 -0.05 0.04 -0.02 0.05 0.15 0.22 -0.06 0.02 21 8 0.04 -0.07 -0.01 -0.03 -0.32 -0.03 -0.14 0.06 0.01 22 1 0.04 -0.15 -0.06 0.02 -0.22 -0.08 -0.16 0.08 0.06 4 5 6 A A A Frequencies -- 171.9913 213.5509 229.8374 Red. masses -- 1.2758 1.9649 1.1396 Frc consts -- 0.0222 0.0528 0.0355 IR Inten -- 1.7792 4.7707 1.1497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.04 0.11 -0.10 -0.02 -0.03 0.00 2 1 0.01 0.00 0.02 -0.43 -0.05 -0.30 -0.13 -0.14 -0.13 3 1 -0.04 0.00 -0.03 0.15 -0.07 0.15 0.06 -0.13 0.15 4 1 -0.02 -0.06 0.00 0.07 0.54 -0.26 0.01 0.15 -0.02 5 6 -0.01 -0.01 0.00 0.03 -0.01 0.01 -0.01 0.01 -0.01 6 6 -0.01 0.00 0.00 0.02 -0.07 0.04 -0.01 0.05 0.00 7 1 0.02 0.01 -0.01 0.02 -0.08 -0.03 0.00 0.07 0.06 8 1 -0.01 -0.01 0.00 0.02 -0.12 0.07 -0.02 0.10 -0.03 9 6 -0.02 0.03 -0.01 0.00 -0.03 0.02 0.00 0.02 -0.01 10 1 0.08 -0.10 0.00 -0.10 0.11 0.15 0.06 -0.07 -0.04 11 6 -0.03 -0.01 0.01 0.05 0.03 -0.07 -0.02 -0.01 0.01 12 1 -0.30 -0.11 0.51 0.03 0.02 0.05 -0.02 -0.01 -0.03 13 1 0.10 -0.46 -0.31 0.00 -0.06 -0.23 0.00 0.02 0.06 14 1 0.10 0.49 -0.15 0.15 0.18 -0.11 -0.04 -0.05 0.03 15 6 0.01 -0.02 0.00 0.02 -0.03 0.03 0.01 -0.01 0.01 16 1 0.03 -0.03 0.03 -0.01 0.00 -0.01 -0.18 0.32 -0.34 17 1 -0.01 -0.01 0.01 0.10 -0.03 0.05 0.53 -0.13 0.00 18 1 0.03 -0.02 -0.02 -0.03 -0.07 0.08 -0.29 -0.24 0.37 19 8 -0.01 -0.01 0.01 0.12 -0.03 0.00 -0.03 0.01 0.00 20 8 0.09 -0.03 0.00 -0.10 -0.01 0.06 0.06 -0.01 -0.01 21 8 -0.03 0.07 -0.01 -0.06 0.01 0.02 0.00 -0.01 0.00 22 1 -0.05 0.04 0.01 -0.06 0.08 0.07 0.01 0.00 -0.01 7 8 9 A A A Frequencies -- 261.8010 271.6968 313.5937 Red. masses -- 3.8635 1.2092 2.9571 Frc consts -- 0.1560 0.0526 0.1713 IR Inten -- 1.8035 2.0277 1.5892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.12 -0.09 0.00 -0.04 0.04 -0.14 -0.07 -0.06 2 1 -0.08 0.26 0.06 -0.28 -0.30 -0.28 -0.17 -0.09 -0.08 3 1 -0.14 0.23 -0.26 0.20 -0.28 0.39 -0.27 -0.06 -0.03 4 1 -0.05 -0.01 -0.15 0.05 0.41 -0.02 -0.08 -0.13 -0.17 5 6 -0.04 0.00 -0.03 -0.01 0.01 0.02 -0.05 0.00 0.00 6 6 0.00 0.08 -0.10 0.00 0.04 -0.01 0.00 0.06 0.04 7 1 0.05 0.11 -0.01 0.02 0.05 0.01 -0.03 0.08 0.13 8 1 0.03 0.15 -0.14 0.02 0.07 -0.03 -0.05 0.13 0.00 9 6 0.02 0.06 -0.12 0.00 0.03 -0.03 0.10 0.00 0.08 10 1 0.00 -0.09 0.13 0.04 -0.03 -0.10 0.02 -0.06 -0.09 11 6 -0.06 -0.03 0.03 -0.03 -0.01 0.02 0.21 0.01 -0.09 12 1 -0.11 -0.04 -0.01 -0.05 -0.02 -0.01 0.22 0.02 -0.12 13 1 0.04 -0.02 0.20 0.02 0.00 0.09 0.09 -0.01 -0.30 14 1 -0.20 -0.12 0.05 -0.07 -0.06 0.03 0.43 0.08 -0.10 15 6 -0.03 -0.12 0.14 0.01 0.00 0.02 -0.18 0.03 0.00 16 1 -0.02 -0.23 0.18 0.13 -0.17 0.22 -0.26 -0.05 -0.06 17 1 -0.01 -0.02 0.30 -0.26 0.06 0.02 -0.27 0.04 -0.01 18 1 -0.04 -0.25 0.10 0.18 0.10 -0.20 -0.19 0.17 0.06 19 8 -0.01 0.01 0.00 -0.06 0.00 0.01 -0.08 -0.01 0.00 20 8 -0.01 -0.11 0.23 0.03 0.00 -0.03 0.02 -0.04 -0.01 21 8 0.18 0.02 -0.12 0.04 0.00 -0.03 0.12 0.03 0.07 22 1 0.19 -0.06 -0.21 0.04 -0.05 -0.05 0.10 -0.11 0.05 10 11 12 A A A Frequencies -- 351.0713 369.2381 373.2577 Red. masses -- 3.7408 2.1150 3.2772 Frc consts -- 0.2716 0.1699 0.2690 IR Inten -- 0.0976 11.6431 5.5339 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.02 0.00 -0.05 -0.01 -0.03 -0.09 -0.18 -0.04 2 1 0.22 -0.06 -0.05 -0.06 0.01 0.00 0.01 -0.27 -0.13 3 1 0.26 -0.06 0.04 -0.13 0.02 -0.04 -0.36 -0.20 0.08 4 1 0.09 0.05 0.13 -0.03 -0.06 -0.09 -0.04 -0.37 -0.15 5 6 0.05 -0.04 -0.09 -0.01 0.02 0.02 0.05 0.01 0.06 6 6 0.01 0.17 0.02 0.03 -0.07 -0.05 0.03 0.00 0.01 7 1 0.18 0.20 0.10 0.19 -0.16 -0.54 0.09 0.01 0.03 8 1 -0.16 0.24 -0.02 0.04 -0.48 0.16 0.09 0.03 0.00 9 6 -0.02 0.25 0.04 -0.02 0.22 0.03 -0.02 0.03 -0.08 10 1 -0.02 -0.08 0.15 0.00 -0.06 0.07 -0.01 0.22 0.13 11 6 -0.02 -0.02 0.00 0.00 -0.02 -0.05 -0.09 -0.01 0.02 12 1 -0.26 -0.10 -0.17 -0.24 -0.10 -0.22 -0.13 -0.02 0.03 13 1 0.10 -0.12 0.05 0.08 -0.13 -0.06 0.00 -0.02 0.13 14 1 0.07 -0.16 0.04 0.16 -0.14 -0.01 -0.20 -0.04 0.02 15 6 -0.13 -0.01 -0.08 0.05 -0.01 0.04 -0.12 0.02 0.12 16 1 -0.22 -0.15 -0.14 0.08 0.00 0.07 -0.23 -0.13 0.04 17 1 -0.29 0.02 -0.09 0.11 0.00 0.09 -0.17 0.09 0.20 18 1 -0.12 0.19 -0.03 0.04 -0.11 0.02 -0.16 0.11 0.21 19 8 0.11 -0.05 -0.09 -0.05 0.04 0.02 0.24 -0.01 0.03 20 8 -0.02 -0.13 0.09 0.02 0.05 -0.03 0.00 0.12 -0.06 21 8 -0.11 -0.07 0.08 0.02 -0.10 0.07 0.00 0.01 -0.08 22 1 -0.10 -0.05 0.09 0.04 -0.15 -0.03 0.01 0.06 -0.07 13 14 15 A A A Frequencies -- 403.0872 450.8074 479.8152 Red. masses -- 3.0462 1.8914 1.3798 Frc consts -- 0.2916 0.2265 0.1872 IR Inten -- 0.4433 15.2330 57.0386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.08 0.07 0.00 -0.02 0.09 -0.02 0.00 -0.01 2 1 -0.22 0.19 0.19 0.16 -0.09 0.01 -0.06 0.00 -0.01 3 1 -0.09 0.15 -0.06 0.07 -0.07 0.17 -0.07 0.01 0.00 4 1 -0.05 0.08 -0.03 -0.09 0.00 0.27 0.01 -0.01 -0.07 5 6 -0.02 -0.06 0.15 -0.08 0.04 -0.04 0.00 0.01 0.01 6 6 0.02 0.02 0.07 -0.11 0.01 0.00 0.06 0.02 -0.02 7 1 0.14 0.04 0.11 -0.17 0.02 0.05 0.05 0.02 -0.06 8 1 0.09 0.08 0.03 -0.11 0.04 -0.01 0.08 -0.02 0.01 9 6 -0.04 0.09 -0.06 -0.07 -0.02 0.03 0.08 -0.01 -0.03 10 1 -0.03 -0.04 0.02 -0.08 -0.27 0.63 -0.11 -0.45 0.77 11 6 -0.07 -0.01 -0.04 -0.03 0.00 -0.09 0.06 0.00 0.06 12 1 -0.17 -0.04 -0.10 -0.02 0.01 -0.15 0.07 0.01 0.13 13 1 0.00 -0.06 0.00 -0.14 -0.01 -0.26 0.11 0.01 0.16 14 1 -0.05 -0.06 -0.02 0.16 0.03 -0.09 -0.08 0.00 0.06 15 6 0.04 0.14 -0.11 0.03 -0.02 0.01 0.00 0.03 0.01 16 1 0.09 0.41 -0.15 0.10 0.01 0.09 0.00 0.04 0.00 17 1 0.04 -0.09 -0.43 0.08 0.00 0.06 -0.03 0.02 -0.02 18 1 0.08 0.33 -0.10 0.05 -0.15 -0.07 0.01 0.07 0.01 19 8 0.06 -0.16 0.09 0.08 0.01 -0.05 -0.05 -0.01 -0.01 20 8 -0.03 -0.09 -0.05 -0.01 0.02 -0.02 -0.01 -0.01 -0.04 21 8 0.10 -0.01 -0.05 0.11 0.01 0.04 -0.06 -0.02 -0.03 22 1 0.13 -0.05 -0.15 0.19 0.06 -0.10 -0.05 0.21 0.07 16 17 18 A A A Frequencies -- 541.3798 593.0839 682.8873 Red. masses -- 3.0710 3.3139 1.0774 Frc consts -- 0.5303 0.6868 0.2960 IR Inten -- 15.0462 6.0787 92.9076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.07 0.15 -0.03 -0.15 0.02 -0.01 -0.01 2 1 0.16 -0.18 -0.11 0.10 -0.06 -0.19 0.00 0.00 -0.01 3 1 -0.26 -0.10 0.27 -0.02 -0.03 -0.11 0.01 0.00 -0.02 4 1 -0.13 -0.17 0.15 0.24 -0.10 -0.33 0.02 -0.01 -0.03 5 6 -0.05 0.17 -0.01 0.16 0.06 0.01 0.01 -0.02 0.01 6 6 -0.01 0.02 -0.06 0.03 -0.04 0.08 -0.01 0.00 0.01 7 1 -0.12 -0.06 -0.35 -0.08 -0.05 0.09 0.03 0.00 -0.04 8 1 0.08 -0.24 0.08 0.09 -0.02 0.07 -0.02 -0.03 0.03 9 6 0.04 -0.02 0.00 -0.10 -0.07 0.03 -0.01 0.01 0.01 10 1 0.03 0.09 -0.37 -0.05 -0.26 0.16 0.03 0.07 -0.15 11 6 0.05 0.00 0.03 -0.15 0.00 -0.07 -0.01 0.01 -0.01 12 1 0.11 0.02 0.07 -0.13 0.00 -0.11 -0.01 0.01 -0.02 13 1 0.04 0.03 0.06 -0.22 0.00 -0.16 -0.04 0.00 -0.05 14 1 0.00 0.02 0.02 -0.06 0.00 -0.07 0.03 0.01 -0.01 15 6 0.06 0.17 0.09 0.03 0.16 0.11 -0.01 0.00 0.02 16 1 0.14 0.23 0.16 -0.12 0.03 -0.02 0.00 0.05 0.03 17 1 0.13 0.16 0.10 -0.05 0.19 0.13 -0.05 0.00 0.01 18 1 0.09 0.06 0.02 -0.02 0.33 0.25 0.00 0.04 0.02 19 8 0.06 -0.04 -0.15 -0.12 -0.01 -0.01 -0.02 0.00 0.00 20 8 -0.03 -0.19 0.05 -0.02 -0.08 -0.01 0.01 -0.01 0.00 21 8 -0.05 0.00 -0.01 0.06 0.03 0.04 0.01 -0.05 0.00 22 1 -0.08 0.02 0.06 0.06 -0.23 -0.12 0.30 0.92 -0.08 19 20 21 A A A Frequencies -- 802.1053 839.9337 889.1245 Red. masses -- 4.8946 3.4325 2.0564 Frc consts -- 1.8554 1.4268 0.9578 IR Inten -- 5.9633 4.6648 3.8436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 0.10 0.07 -0.01 -0.11 0.02 0.04 -0.03 2 1 -0.03 -0.03 0.05 0.29 -0.05 -0.14 0.18 -0.06 -0.13 3 1 -0.17 -0.01 0.19 0.24 -0.06 -0.07 -0.05 -0.02 0.09 4 1 -0.15 -0.03 0.17 -0.05 0.01 0.14 -0.01 -0.05 0.04 5 6 0.03 -0.02 0.02 -0.07 0.02 -0.04 0.01 0.11 0.00 6 6 0.19 -0.11 0.32 -0.17 -0.13 0.22 -0.01 0.16 0.12 7 1 0.23 -0.12 0.27 -0.19 -0.11 0.22 -0.07 0.00 -0.54 8 1 0.30 -0.08 0.31 -0.29 -0.07 0.19 0.15 -0.41 0.42 9 6 0.01 0.01 -0.02 -0.02 0.12 -0.02 0.00 -0.05 0.00 10 1 0.01 -0.07 -0.02 -0.01 -0.03 -0.02 0.00 0.00 -0.01 11 6 -0.06 0.02 -0.04 0.16 0.03 0.06 -0.02 -0.03 -0.02 12 1 -0.21 -0.03 -0.01 -0.09 -0.05 0.03 0.18 0.04 0.10 13 1 0.09 -0.05 0.10 0.39 -0.10 0.23 -0.11 0.08 -0.01 14 1 -0.19 -0.05 -0.02 0.13 -0.09 0.10 -0.13 0.08 -0.06 15 6 -0.02 -0.10 -0.06 -0.01 0.06 0.03 -0.03 -0.10 -0.09 16 1 -0.08 -0.07 -0.14 0.05 0.05 0.11 -0.08 -0.18 -0.14 17 1 -0.09 -0.18 -0.20 0.07 0.12 0.13 -0.05 -0.06 -0.04 18 1 -0.02 0.04 -0.02 -0.01 -0.10 -0.02 -0.06 -0.11 -0.05 19 8 -0.05 0.16 -0.29 -0.01 -0.01 0.05 0.00 -0.04 0.08 20 8 0.01 0.01 0.06 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 21 8 0.03 0.01 -0.05 0.01 -0.01 -0.19 0.02 0.01 -0.04 22 1 0.05 0.00 -0.09 0.01 -0.05 -0.22 0.02 -0.02 -0.06 22 23 24 A A A Frequencies -- 909.6310 955.3250 972.7302 Red. masses -- 2.0324 1.4480 1.7764 Frc consts -- 0.9908 0.7786 0.9903 IR Inten -- 17.6329 1.6660 3.8195 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.01 0.09 0.06 -0.06 0.02 0.06 0.10 2 1 -0.21 0.09 0.17 0.23 -0.16 -0.29 -0.17 -0.06 -0.03 3 1 0.17 0.03 -0.19 -0.23 -0.03 0.18 -0.46 0.06 0.23 4 1 0.10 0.08 -0.11 0.13 -0.21 -0.16 0.21 -0.15 -0.29 5 6 0.01 -0.12 0.08 -0.06 0.02 0.07 0.12 0.06 0.02 6 6 -0.13 0.09 -0.01 0.01 -0.01 -0.02 -0.05 -0.03 -0.04 7 1 -0.08 0.02 -0.35 0.02 0.01 0.06 -0.26 -0.02 0.06 8 1 -0.11 -0.22 0.16 0.06 0.06 -0.05 -0.05 0.05 -0.08 9 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.03 10 1 0.01 0.02 0.03 0.01 0.00 0.00 -0.01 -0.02 0.01 11 6 0.04 -0.03 0.04 0.00 0.00 0.00 0.03 0.04 0.09 12 1 0.22 0.03 0.06 -0.02 0.00 -0.02 -0.15 -0.02 -0.19 13 1 -0.09 0.06 -0.05 0.01 -0.01 0.00 0.01 -0.11 -0.11 14 1 0.10 0.06 0.01 0.02 -0.01 0.01 0.42 -0.10 0.15 15 6 0.04 -0.02 0.09 -0.08 -0.06 0.04 0.03 -0.07 -0.06 16 1 -0.05 0.17 -0.08 0.19 0.43 0.20 -0.11 -0.20 -0.18 17 1 -0.14 -0.23 -0.29 0.05 -0.36 -0.36 -0.07 -0.05 -0.04 18 1 0.08 0.43 0.19 0.11 -0.07 -0.25 -0.02 0.05 0.06 19 8 0.01 0.04 -0.11 -0.01 -0.02 -0.02 0.00 0.01 0.01 20 8 0.01 0.04 0.03 0.01 0.04 0.02 -0.01 -0.02 -0.01 21 8 0.00 0.00 -0.05 0.00 0.00 0.01 -0.01 -0.01 -0.07 22 1 -0.04 -0.13 -0.04 -0.03 -0.04 0.04 0.00 0.02 -0.09 25 26 27 A A A Frequencies -- 1007.5659 1021.3633 1032.9524 Red. masses -- 1.5153 4.3935 1.5857 Frc consts -- 0.9063 2.7004 0.9969 IR Inten -- 6.2657 0.6530 3.0541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.05 0.07 -0.06 0.03 0.04 0.00 0.06 2 1 0.14 0.00 -0.03 -0.29 0.06 0.14 -0.19 0.00 0.04 3 1 0.17 -0.04 -0.04 -0.05 0.06 -0.13 -0.22 0.06 0.04 4 1 -0.14 0.05 0.18 0.25 0.00 -0.31 0.19 -0.06 -0.24 5 6 -0.04 -0.01 -0.01 -0.04 -0.04 0.05 0.03 0.00 -0.01 6 6 0.09 0.02 0.00 0.00 0.00 0.02 -0.01 -0.03 0.03 7 1 0.30 0.04 0.01 0.17 0.02 0.02 0.21 0.01 0.07 8 1 0.20 0.03 0.00 -0.03 0.00 0.03 -0.19 0.03 0.00 9 6 -0.04 -0.01 0.03 -0.01 0.04 0.00 -0.03 0.08 0.00 10 1 0.00 -0.01 0.01 -0.06 0.07 0.02 0.01 -0.03 0.00 11 6 -0.04 -0.02 0.14 0.00 -0.05 0.00 0.01 -0.11 0.00 12 1 0.14 0.04 -0.21 0.24 0.04 0.10 0.47 0.06 0.22 13 1 -0.41 0.01 -0.35 -0.16 0.10 -0.04 -0.26 0.21 -0.04 14 1 0.57 0.03 0.14 -0.04 0.11 -0.05 -0.13 0.21 -0.10 15 6 -0.01 0.02 0.00 -0.09 0.00 0.00 -0.03 0.05 -0.05 16 1 0.03 0.04 0.06 0.16 0.17 0.24 0.07 -0.05 0.12 17 1 0.03 0.04 0.04 0.14 -0.07 -0.02 0.13 0.18 0.20 18 1 0.00 -0.05 -0.03 0.01 -0.33 -0.25 -0.05 -0.27 -0.13 19 8 0.00 -0.01 0.00 0.08 0.33 0.09 -0.02 -0.07 -0.05 20 8 0.00 0.01 0.00 -0.06 -0.25 -0.14 0.01 0.06 0.04 21 8 -0.01 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.02 22 1 -0.05 -0.03 -0.01 0.01 -0.03 -0.04 0.04 -0.03 -0.13 28 29 30 A A A Frequencies -- 1042.2373 1145.0984 1174.6077 Red. masses -- 1.5251 1.8056 1.6511 Frc consts -- 0.9761 1.3949 1.3422 IR Inten -- 4.2683 48.8283 12.6740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 0.00 0.05 0.02 0.00 0.07 0.01 2 1 0.31 -0.10 -0.21 0.05 -0.07 -0.11 0.09 -0.09 -0.15 3 1 -0.07 -0.07 0.22 -0.17 0.00 0.16 -0.17 -0.01 0.19 4 1 -0.21 -0.07 0.25 -0.01 -0.10 0.01 -0.02 -0.13 0.02 5 6 0.03 0.00 -0.01 0.02 -0.08 -0.03 0.01 -0.13 -0.02 6 6 -0.02 -0.06 -0.03 -0.05 0.00 0.03 0.00 0.07 -0.01 7 1 0.13 0.00 0.14 0.16 0.01 -0.05 0.66 0.09 -0.16 8 1 -0.08 0.11 -0.12 -0.59 -0.10 0.06 -0.24 -0.08 0.05 9 6 -0.03 0.08 -0.01 0.18 0.00 0.05 -0.11 -0.11 0.00 10 1 -0.01 0.00 0.01 0.00 0.03 0.02 0.00 0.00 0.01 11 6 0.02 -0.08 -0.01 -0.10 0.02 -0.02 0.06 0.04 -0.01 12 1 0.36 0.05 0.18 -0.13 0.00 -0.14 -0.10 -0.02 0.04 13 1 -0.16 0.16 0.00 -0.19 -0.01 -0.17 0.26 -0.09 0.13 14 1 -0.13 0.16 -0.09 -0.06 0.00 -0.02 0.03 -0.13 0.05 15 6 0.07 -0.05 0.03 0.01 0.03 0.01 0.01 0.05 -0.01 16 1 -0.13 -0.07 -0.20 0.01 0.00 0.02 0.03 -0.03 0.06 17 1 -0.16 -0.12 -0.15 0.02 0.05 0.05 0.06 0.12 0.12 18 1 0.04 0.35 0.21 0.00 0.04 0.04 -0.03 -0.02 0.03 19 8 0.00 0.04 0.04 -0.01 0.01 0.01 0.00 0.02 0.00 20 8 -0.01 -0.03 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 21 8 0.00 0.00 0.02 0.03 -0.01 -0.07 -0.01 0.02 0.02 22 1 0.04 0.00 -0.09 -0.23 0.03 0.53 0.11 -0.08 -0.31 31 32 33 A A A Frequencies -- 1202.2136 1254.6918 1310.0303 Red. masses -- 2.1545 2.1905 2.0947 Frc consts -- 1.8347 2.0317 2.1181 IR Inten -- 23.8165 22.5793 10.4797 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 -0.04 -0.09 0.04 -0.05 -0.04 -0.06 -0.04 2 1 0.18 -0.11 -0.20 0.20 0.04 -0.01 0.16 0.11 0.15 3 1 -0.01 -0.03 0.09 0.12 -0.12 0.17 0.24 -0.05 -0.12 4 1 0.10 -0.16 -0.13 -0.26 -0.02 0.30 -0.04 0.20 0.03 5 6 -0.13 -0.09 0.20 0.23 -0.12 0.10 0.10 0.18 0.17 6 6 -0.07 -0.01 -0.01 -0.01 0.03 -0.03 -0.10 -0.04 -0.03 7 1 -0.05 0.00 0.02 -0.57 -0.04 -0.07 0.70 0.06 0.01 8 1 0.46 0.03 -0.02 -0.06 -0.05 0.01 -0.28 0.09 -0.10 9 6 0.02 0.02 -0.08 0.00 0.02 -0.04 0.00 -0.03 -0.01 10 1 0.00 0.01 -0.01 0.00 0.02 0.05 -0.01 -0.05 -0.01 11 6 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.02 -0.01 12 1 0.03 0.01 -0.03 0.03 0.00 -0.02 -0.01 0.01 0.01 13 1 0.00 -0.01 -0.01 -0.02 0.00 -0.02 0.07 -0.05 0.02 14 1 0.06 0.02 0.01 0.04 0.03 0.00 0.01 -0.05 0.01 15 6 0.07 0.04 -0.10 -0.09 0.05 -0.03 -0.02 -0.03 -0.03 16 1 -0.09 -0.40 -0.12 0.15 0.01 0.26 -0.06 -0.12 -0.05 17 1 -0.04 0.30 0.26 0.25 0.02 0.06 0.01 -0.10 -0.10 18 1 -0.16 -0.10 0.20 -0.04 -0.29 -0.21 0.00 -0.16 -0.12 19 8 0.00 0.03 -0.05 -0.02 0.02 -0.02 -0.01 0.00 -0.04 20 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 21 8 0.02 0.00 0.04 -0.01 0.00 0.02 0.01 0.00 0.00 22 1 -0.09 0.07 0.32 0.03 -0.03 -0.08 -0.06 0.05 0.19 34 35 36 A A A Frequencies -- 1335.8887 1356.7028 1404.1998 Red. masses -- 3.4804 1.5814 1.2825 Frc consts -- 3.6595 1.7150 1.4900 IR Inten -- 62.0169 82.4378 12.9846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 -0.01 0.01 0.00 -0.02 0.00 0.02 2 1 0.17 -0.04 -0.07 -0.06 0.04 0.05 0.08 -0.08 -0.07 3 1 0.18 -0.02 -0.05 -0.06 -0.03 0.07 0.09 0.04 -0.08 4 1 0.01 -0.02 -0.06 -0.05 -0.01 0.07 0.04 -0.01 -0.09 5 6 -0.08 0.00 0.16 0.07 -0.03 -0.06 -0.02 0.00 0.00 6 6 0.14 0.03 -0.12 -0.07 0.01 -0.01 0.08 0.01 0.00 7 1 -0.29 0.03 0.14 0.16 0.03 -0.03 -0.17 -0.03 -0.05 8 1 -0.29 -0.07 -0.06 0.63 0.09 -0.04 -0.27 0.01 -0.01 9 6 -0.04 0.01 0.34 -0.09 0.01 0.12 -0.08 0.01 -0.01 10 1 -0.01 0.03 0.06 0.00 0.00 0.02 0.01 0.11 0.06 11 6 0.04 0.00 -0.07 0.02 0.00 -0.06 -0.07 0.00 -0.05 12 1 -0.27 -0.10 0.19 -0.03 -0.02 0.21 0.37 0.14 0.27 13 1 -0.09 0.21 0.02 0.08 0.10 0.17 0.29 -0.12 0.31 14 1 -0.37 -0.05 -0.06 -0.03 -0.05 -0.03 0.43 -0.13 0.03 15 6 0.03 0.01 -0.05 -0.03 -0.01 0.00 0.02 0.03 0.02 16 1 -0.02 -0.16 -0.03 0.08 0.13 0.09 -0.09 -0.10 -0.07 17 1 -0.10 0.06 0.01 0.11 0.03 0.09 -0.08 -0.07 -0.14 18 1 -0.11 -0.12 0.11 0.04 0.10 -0.05 0.00 -0.17 -0.04 19 8 0.01 0.01 -0.03 -0.01 0.00 0.01 -0.01 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 21 8 -0.01 -0.02 -0.14 0.05 -0.02 -0.07 0.03 -0.01 -0.01 22 1 0.07 -0.04 -0.32 -0.20 0.07 0.53 -0.09 0.06 0.28 37 38 39 A A A Frequencies -- 1411.3821 1425.9087 1442.5461 Red. masses -- 1.3503 1.2620 1.7959 Frc consts -- 1.5848 1.5118 2.2019 IR Inten -- 26.4545 23.6610 33.7678 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.10 -0.05 0.00 0.04 0.01 0.01 -0.01 2 1 -0.35 0.28 0.24 0.25 -0.13 -0.11 -0.09 0.06 0.04 3 1 -0.36 -0.14 0.26 0.21 0.07 -0.15 -0.04 -0.04 0.08 4 1 -0.17 0.06 0.41 0.11 0.02 -0.25 -0.03 -0.06 0.07 5 6 -0.04 0.03 0.05 0.01 0.01 0.02 0.01 -0.02 -0.01 6 6 0.04 0.00 -0.01 -0.01 0.00 -0.01 -0.10 -0.01 -0.02 7 1 -0.05 -0.01 0.00 -0.01 0.02 0.09 0.13 0.05 0.13 8 1 -0.20 -0.01 -0.01 -0.02 -0.07 0.03 0.41 -0.04 0.02 9 6 -0.01 0.00 0.00 0.03 0.00 0.01 0.16 0.02 0.10 10 1 0.00 0.03 0.02 0.00 0.02 0.01 -0.01 -0.02 0.01 11 6 -0.03 0.00 -0.01 -0.05 0.01 -0.01 -0.12 0.03 -0.05 12 1 0.13 0.05 0.07 0.15 0.07 0.04 0.30 0.15 0.14 13 1 0.09 -0.06 0.08 0.10 -0.10 0.07 0.17 -0.24 0.06 14 1 0.14 -0.05 0.01 0.13 -0.04 0.01 0.20 -0.20 0.04 15 6 0.00 -0.05 -0.05 -0.04 -0.09 -0.06 0.01 0.04 0.02 16 1 0.14 0.16 0.06 0.23 0.29 0.14 -0.06 -0.15 0.00 17 1 0.00 0.13 0.21 0.18 0.20 0.41 -0.03 -0.09 -0.17 18 1 -0.05 0.21 0.13 0.00 0.48 0.11 -0.02 -0.17 -0.01 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 -0.01 22 1 -0.01 -0.01 0.02 0.04 -0.04 -0.12 0.16 -0.09 -0.51 40 41 42 A A A Frequencies -- 1465.6644 1471.7459 1480.9321 Red. masses -- 1.1083 1.0615 1.0776 Frc consts -- 1.4027 1.3546 1.3925 IR Inten -- 55.1003 4.5866 9.8667 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.01 2 1 0.01 -0.01 0.00 -0.09 -0.02 -0.03 -0.25 -0.12 -0.16 3 1 -0.03 0.01 -0.02 0.02 0.01 -0.02 0.08 0.08 -0.14 4 1 0.00 0.04 0.01 -0.03 -0.07 0.06 -0.08 -0.19 0.16 5 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.02 0.01 6 6 -0.01 0.00 0.00 -0.01 0.02 -0.05 0.01 0.02 -0.04 7 1 0.05 0.02 0.09 0.05 0.11 0.41 0.00 0.09 0.35 8 1 0.05 -0.08 0.04 0.02 -0.40 0.19 -0.03 -0.34 0.16 9 6 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.03 0.01 -0.03 10 1 0.07 0.85 0.46 0.00 -0.01 -0.02 0.00 -0.07 -0.05 11 6 0.01 0.01 0.01 -0.02 -0.04 0.00 0.03 0.03 0.01 12 1 -0.01 -0.01 -0.04 -0.08 -0.04 -0.32 0.10 0.04 0.22 13 1 -0.02 -0.03 -0.08 0.12 0.13 0.37 -0.07 -0.13 -0.31 14 1 -0.09 -0.02 0.01 0.17 0.49 -0.16 -0.17 -0.37 0.12 15 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.01 16 1 0.00 0.04 -0.01 -0.05 -0.08 -0.02 -0.08 -0.17 -0.01 17 1 -0.05 0.01 0.00 0.08 -0.04 -0.03 0.24 -0.06 -0.01 18 1 -0.01 -0.03 0.01 0.04 0.02 -0.05 0.10 0.14 -0.11 19 8 -0.05 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.04 -0.04 -0.01 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 0.01 0.00 0.00 22 1 0.00 -0.03 -0.02 0.00 0.02 0.02 -0.03 0.03 0.10 43 44 45 A A A Frequencies -- 1490.6910 1494.3226 1495.1444 Red. masses -- 1.0661 1.0537 1.0741 Frc consts -- 1.3957 1.3863 1.4147 IR Inten -- 2.7817 1.9589 2.7799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 0.00 -0.03 0.01 0.00 -0.02 0.00 2 1 0.31 0.26 0.31 0.21 -0.08 -0.05 0.14 0.02 0.04 3 1 -0.02 -0.21 0.33 -0.33 0.14 -0.17 -0.14 0.02 -0.01 4 1 0.13 0.15 -0.28 0.00 0.42 0.05 0.03 0.20 -0.03 5 6 0.00 -0.02 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.01 6 6 0.01 0.02 -0.03 0.00 0.01 -0.01 -0.01 0.00 0.00 7 1 -0.02 0.07 0.28 0.00 0.03 0.12 0.02 0.03 0.13 8 1 0.02 -0.29 0.15 0.03 -0.12 0.06 -0.01 -0.14 0.07 9 6 -0.02 0.01 -0.01 -0.02 0.00 0.00 0.04 0.00 -0.05 10 1 -0.01 -0.08 -0.05 -0.01 -0.07 -0.04 0.00 0.02 0.00 11 6 0.01 0.01 0.01 0.00 0.01 0.01 0.01 -0.01 -0.04 12 1 0.10 0.04 0.01 0.14 0.05 -0.12 -0.36 -0.12 0.46 13 1 0.01 -0.12 -0.14 0.08 -0.18 -0.09 -0.28 0.46 0.12 14 1 -0.12 -0.12 0.04 -0.15 0.01 0.00 0.36 -0.20 0.06 15 6 0.02 0.00 0.02 0.00 0.02 -0.03 0.00 0.01 0.00 16 1 -0.08 0.22 -0.17 0.25 -0.14 0.34 0.05 -0.05 0.08 17 1 -0.22 0.10 0.08 -0.05 -0.12 -0.23 0.01 -0.03 -0.06 18 1 0.05 -0.15 -0.09 -0.26 -0.03 0.36 -0.05 0.01 0.08 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 22 1 -0.02 0.00 0.07 -0.03 0.01 0.08 0.02 -0.01 -0.06 46 47 48 A A A Frequencies -- 1505.5774 1519.5627 2964.8993 Red. masses -- 1.0648 1.0614 1.0724 Frc consts -- 1.4221 1.4440 5.5541 IR Inten -- 3.1851 4.9855 30.6898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.02 -0.03 0.01 0.00 0.00 0.00 2 1 0.23 0.13 0.16 0.10 -0.19 -0.19 0.00 -0.01 0.01 3 1 -0.17 -0.07 0.14 -0.37 0.22 -0.29 0.00 0.00 0.00 4 1 0.08 0.24 -0.12 -0.07 0.39 0.21 -0.01 0.00 -0.01 5 6 -0.04 -0.01 0.00 0.01 -0.03 0.03 0.00 0.00 0.00 6 6 0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.07 0.03 7 1 -0.04 -0.03 -0.09 -0.03 0.00 -0.01 -0.10 0.96 -0.19 8 1 -0.01 0.09 -0.04 0.03 0.00 -0.01 0.01 -0.09 -0.12 9 6 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 10 1 0.01 0.06 0.03 0.00 -0.04 -0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 12 1 0.03 0.01 -0.06 0.02 0.01 -0.01 0.02 -0.09 0.00 13 1 0.03 -0.04 0.01 0.02 -0.02 0.01 0.01 0.02 -0.01 14 1 -0.03 0.04 -0.01 0.00 0.01 0.00 0.00 0.01 0.03 15 6 -0.03 0.02 0.02 0.00 -0.01 0.03 0.00 0.00 0.00 16 1 -0.16 -0.42 -0.01 -0.21 0.22 -0.33 0.01 0.00 0.00 17 1 0.56 -0.14 -0.01 -0.08 0.15 0.22 0.00 -0.02 0.01 18 1 0.21 0.33 -0.21 0.21 -0.09 -0.32 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 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 0.01 0.02 -0.02 0.01 -0.01 -0.04 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2984.4794 3056.3036 3060.2323 Red. masses -- 1.0560 1.0356 1.0357 Frc consts -- 5.5418 5.6997 5.7146 IR Inten -- 49.2396 13.4857 15.6757 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.02 0.00 -0.01 2 1 0.00 0.00 0.00 0.01 0.45 -0.38 0.00 -0.22 0.18 3 1 0.00 0.00 0.00 -0.07 -0.36 -0.20 0.03 0.18 0.10 4 1 0.00 0.00 0.00 0.46 -0.03 0.26 -0.23 0.01 -0.13 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 -0.01 0.10 -0.02 0.00 0.01 0.00 0.00 -0.03 0.01 8 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.29 0.90 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.14 -0.14 0.10 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.08 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.02 0.01 0.01 0.03 0.03 16 1 0.00 0.00 0.00 0.20 -0.05 -0.15 0.41 -0.11 -0.32 17 1 0.00 0.00 0.00 -0.05 -0.20 0.15 -0.09 -0.40 0.29 18 1 0.00 0.00 0.00 -0.21 0.06 -0.14 -0.43 0.11 -0.28 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 -- 3079.9903 3089.1453 3131.4746 Red. masses -- 1.0868 1.0757 1.1024 Frc consts -- 6.0744 6.0480 6.3690 IR Inten -- 9.2008 16.1990 10.5894 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.06 -0.06 2 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.53 0.45 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.13 -0.09 4 1 -0.04 0.00 -0.02 -0.01 0.00 0.00 0.58 -0.02 0.30 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.05 -0.07 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.01 0.12 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.02 0.47 0.86 0.00 0.06 0.10 0.00 0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.01 -0.03 -0.07 -0.02 0.00 0.00 0.00 12 1 0.01 -0.04 0.00 -0.10 0.26 0.00 0.00 0.00 0.00 13 1 -0.04 -0.03 0.03 0.47 0.37 -0.34 0.01 0.01 -0.01 14 1 0.01 -0.03 -0.09 -0.04 0.19 0.62 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 16 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 17 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.03 0.14 -0.10 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 -0.09 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 55 56 57 A A A Frequencies -- 3137.2020 3138.9707 3143.5195 Red. masses -- 1.1028 1.1025 1.1030 Frc consts -- 6.3947 6.4005 6.4221 IR Inten -- 12.1740 16.6437 19.5890 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 2 1 0.00 0.00 0.00 0.00 0.06 -0.05 -0.01 -0.12 0.10 3 1 0.00 -0.01 -0.01 0.00 -0.03 -0.01 -0.01 -0.05 -0.03 4 1 0.00 0.00 0.00 -0.08 0.00 -0.04 0.12 0.00 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.00 0.01 0.02 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 0.01 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.47 -0.38 0.32 0.04 0.04 -0.03 0.00 0.00 0.00 14 1 -0.03 0.22 0.68 0.00 -0.02 -0.07 0.00 0.00 0.00 15 6 -0.01 0.00 0.01 -0.06 -0.03 0.06 -0.07 0.05 -0.04 16 1 0.05 -0.01 -0.04 0.55 -0.16 -0.44 0.25 -0.06 -0.22 17 1 0.01 0.06 -0.04 0.11 0.53 -0.37 -0.10 -0.37 0.26 18 1 0.00 0.00 0.00 0.08 -0.03 0.07 0.64 -0.16 0.43 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 -- 3151.9024 3632.0714 3780.4354 Red. masses -- 1.1021 1.0687 1.0647 Frc consts -- 6.4511 8.3061 8.9655 IR Inten -- 12.3450 85.9844 148.3978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.15 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.13 0.74 0.43 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.39 -0.03 0.21 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.99 -0.07 0.08 -0.06 0.01 -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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.06 0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.03 22 1 0.00 0.00 0.00 -0.05 0.01 -0.03 -0.88 0.23 -0.41 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 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 -- 784.472921555.055761657.30291 X 0.99950 0.02857 0.01337 Y -0.02945 0.99702 0.07131 Z -0.01129 -0.07167 0.99736 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11041 0.05570 0.05226 Rotational constants (GHZ): 2.30058 1.16056 1.08896 Zero-point vibrational energy 498048.5 (Joules/Mol) 119.03644 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.31 167.45 227.23 247.46 307.25 (Kelvin) 330.68 376.67 390.91 451.19 505.11 531.25 537.03 579.95 648.61 690.35 778.92 853.31 982.52 1154.05 1208.48 1279.25 1308.75 1374.50 1399.54 1449.66 1469.51 1486.19 1499.55 1647.54 1690.00 1729.72 1805.22 1884.84 1922.04 1951.99 2020.33 2030.66 2051.56 2075.50 2108.76 2117.51 2130.73 2144.77 2149.99 2151.18 2166.19 2186.31 4265.82 4293.99 4397.33 4402.99 4431.41 4444.59 4505.49 4513.73 4516.27 4522.82 4534.88 5225.73 5439.20 Zero-point correction= 0.189697 (Hartree/Particle) Thermal correction to Energy= 0.200601 Thermal correction to Enthalpy= 0.201545 Thermal correction to Gibbs Free Energy= 0.153836 Sum of electronic and zero-point Energies= -461.845597 Sum of electronic and thermal Energies= -461.834693 Sum of electronic and thermal Enthalpies= -461.833749 Sum of electronic and thermal Free Energies= -461.881457 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.879 40.913 100.411 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.093 Vibrational 124.101 34.951 29.371 Vibration 1 0.599 1.965 4.010 Vibration 2 0.608 1.936 3.160 Vibration 3 0.621 1.894 2.574 Vibration 4 0.626 1.877 2.414 Vibration 5 0.644 1.820 2.013 Vibration 6 0.652 1.795 1.880 Vibration 7 0.669 1.743 1.650 Vibration 8 0.675 1.725 1.585 Vibration 9 0.701 1.648 1.343 Vibration 10 0.728 1.573 1.161 Vibration 11 0.742 1.535 1.083 Vibration 12 0.745 1.527 1.066 Vibration 13 0.768 1.463 0.951 Vibration 14 0.810 1.359 0.793 Vibration 15 0.836 1.295 0.711 Vibration 16 0.896 1.159 0.562 Vibration 17 0.951 1.047 0.462 Q Log10(Q) Ln(Q) Total Bot 0.173912D-70 -70.759670 -162.930162 Total V=0 0.312279D+17 16.494543 37.980088 Vib (Bot) 0.283096D-84 -84.548066 -194.679116 Vib (Bot) 1 0.273777D+01 0.437397 1.007144 Vib (Bot) 2 0.175730D+01 0.244846 0.563778 Vib (Bot) 3 0.128087D+01 0.107503 0.247536 Vib (Bot) 4 0.117096D+01 0.068541 0.157821 Vib (Bot) 5 0.928732D+00 -0.032110 -0.073935 Vib (Bot) 6 0.857008D+00 -0.067015 -0.154308 Vib (Bot) 7 0.741247D+00 -0.130037 -0.299421 Vib (Bot) 8 0.710697D+00 -0.148316 -0.341510 Vib (Bot) 9 0.601724D+00 -0.220603 -0.507956 Vib (Bot) 10 0.525167D+00 -0.279702 -0.644038 Vib (Bot) 11 0.493323D+00 -0.306869 -0.706591 Vib (Bot) 12 0.486669D+00 -0.312766 -0.720170 Vib (Bot) 13 0.441177D+00 -0.355387 -0.818310 Vib (Bot) 14 0.380151D+00 -0.420044 -0.967187 Vib (Bot) 15 0.348620D+00 -0.457648 -1.053773 Vib (Bot) 16 0.292268D+00 -0.534218 -1.230083 Vib (Bot) 17 0.253558D+00 -0.595923 -1.372164 Vib (V=0) 0.508332D+03 2.706147 6.231135 Vib (V=0) 1 0.328305D+01 0.516278 1.188774 Vib (V=0) 2 0.232705D+01 0.366805 0.844600 Vib (V=0) 3 0.187500D+01 0.273001 0.628607 Vib (V=0) 4 0.177324D+01 0.248768 0.572808 Vib (V=0) 5 0.155477D+01 0.191667 0.441329 Vib (V=0) 6 0.149220D+01 0.173827 0.400252 Vib (V=0) 7 0.139412D+01 0.144300 0.332262 Vib (V=0) 8 0.136896D+01 0.136390 0.314051 Vib (V=0) 9 0.128235D+01 0.108007 0.248695 Vib (V=0) 10 0.122512D+01 0.088179 0.203040 Vib (V=0) 11 0.120240D+01 0.080049 0.184321 Vib (V=0) 12 0.119774D+01 0.078364 0.180440 Vib (V=0) 13 0.116681D+01 0.067001 0.154274 Vib (V=0) 14 0.112810D+01 0.052349 0.120538 Vib (V=0) 15 0.110954D+01 0.045142 0.103943 Vib (V=0) 16 0.107916D+01 0.033084 0.076179 Vib (V=0) 17 0.106062D+01 0.025559 0.058851 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.508990D+06 5.706709 13.140184 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003481 0.000003769 -0.000008269 2 1 0.000000007 -0.000001802 0.000000334 3 1 -0.000001158 0.000000123 0.000002016 4 1 -0.000001782 -0.000000054 -0.000001169 5 6 0.000002744 -0.000015498 0.000016074 6 6 -0.000010257 0.000005192 -0.000001216 7 1 0.000003228 -0.000001340 -0.000000836 8 1 0.000001250 -0.000001196 0.000002135 9 6 0.000001729 0.000001133 -0.000004030 10 1 0.000003232 -0.000003513 -0.000000223 11 6 0.000003803 0.000001764 0.000006702 12 1 0.000000796 0.000000986 -0.000003975 13 1 0.000000759 0.000002605 0.000000676 14 1 -0.000000675 -0.000000329 0.000001392 15 6 -0.000001115 0.000003545 -0.000001229 16 1 0.000002325 0.000000979 -0.000000414 17 1 0.000000800 -0.000000848 0.000001434 18 1 -0.000000446 -0.000000003 -0.000000251 19 8 0.000002071 0.000016945 -0.000004515 20 8 -0.000008689 -0.000007992 -0.000004391 21 8 -0.000002688 -0.000007966 0.000000703 22 1 0.000000586 0.000003501 -0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016945 RMS 0.000004739 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012901 RMS 0.000002534 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 --- 0.00192 0.00212 0.00258 0.00321 0.00979 Eigenvalues --- 0.01658 0.01875 0.02666 0.03577 0.04139 Eigenvalues --- 0.04374 0.04437 0.04517 0.04580 0.04685 Eigenvalues --- 0.05462 0.05582 0.05647 0.06898 0.07402 Eigenvalues --- 0.08254 0.11902 0.12205 0.12268 0.12624 Eigenvalues --- 0.13038 0.13426 0.14049 0.14423 0.14890 Eigenvalues --- 0.15475 0.17396 0.17965 0.19436 0.19913 Eigenvalues --- 0.20407 0.21070 0.24710 0.26505 0.27643 Eigenvalues --- 0.28938 0.31233 0.31547 0.31980 0.33167 Eigenvalues --- 0.33728 0.34049 0.34148 0.34301 0.34337 Eigenvalues --- 0.34379 0.34683 0.34810 0.34943 0.35245 Eigenvalues --- 0.43480 0.43777 0.47368 0.50864 0.53431 Angle between quadratic step and forces= 72.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037910 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06089 0.00000 0.00000 0.00001 0.00001 2.06090 R2 2.05612 0.00000 0.00000 0.00000 0.00000 2.05612 R3 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R4 2.87289 0.00000 0.00000 -0.00002 -0.00002 2.87287 R5 2.91726 0.00000 0.00000 -0.00001 -0.00001 2.91725 R6 2.88205 0.00000 0.00000 -0.00001 -0.00001 2.88203 R7 2.72699 0.00001 0.00000 0.00006 0.00006 2.72705 R8 2.07948 0.00000 0.00000 0.00000 0.00000 2.07949 R9 2.06254 0.00000 0.00000 0.00000 0.00000 2.06253 R10 2.84290 0.00000 0.00000 0.00002 0.00002 2.84292 R11 2.80751 0.00001 0.00000 0.00002 0.00002 2.80753 R12 2.58160 0.00000 0.00000 0.00000 0.00000 2.58159 R13 1.83730 0.00000 0.00000 0.00002 0.00002 1.83731 R14 2.07636 0.00000 0.00000 -0.00001 -0.00001 2.07636 R15 2.05887 0.00000 0.00000 0.00002 0.00002 2.05888 R16 2.05899 0.00000 0.00000 -0.00001 -0.00001 2.05898 R17 2.05852 0.00000 0.00000 0.00000 0.00000 2.05852 R18 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R19 2.05836 0.00000 0.00000 0.00000 0.00000 2.05836 R20 2.68382 -0.00001 0.00000 -0.00004 -0.00004 2.68378 R21 1.82336 0.00000 0.00000 0.00000 0.00000 1.82336 A1 1.89541 0.00000 0.00000 -0.00001 -0.00001 1.89540 A2 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A3 1.91718 0.00000 0.00000 0.00000 0.00000 1.91717 A4 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A5 1.92767 0.00000 0.00000 0.00003 0.00003 1.92770 A6 1.92733 0.00000 0.00000 -0.00001 -0.00001 1.92732 A7 1.93754 0.00000 0.00000 0.00004 0.00004 1.93758 A8 1.93147 0.00000 0.00000 0.00001 0.00001 1.93148 A9 1.92289 0.00000 0.00000 -0.00004 -0.00004 1.92285 A10 1.95083 0.00000 0.00000 0.00001 0.00001 1.95084 A11 1.92400 0.00000 0.00000 -0.00001 -0.00001 1.92399 A12 1.79230 0.00000 0.00000 -0.00002 -0.00002 1.79228 A13 1.87616 0.00000 0.00000 0.00002 0.00002 1.87618 A14 1.91259 0.00000 0.00000 0.00004 0.00004 1.91263 A15 2.03066 0.00000 0.00000 -0.00003 -0.00003 2.03063 A16 1.84421 0.00000 0.00000 0.00001 0.00001 1.84422 A17 1.91741 0.00000 0.00000 -0.00005 -0.00005 1.91737 A18 1.87423 0.00000 0.00000 0.00002 0.00002 1.87425 A19 2.06774 0.00000 0.00000 0.00006 0.00006 2.06780 A20 2.08311 0.00000 0.00000 -0.00005 -0.00005 2.08306 A21 1.97177 0.00000 0.00000 -0.00002 -0.00002 1.97175 A22 1.94179 0.00000 0.00000 -0.00004 -0.00004 1.94175 A23 1.93342 0.00000 0.00000 0.00002 0.00002 1.93344 A24 1.93412 0.00000 0.00000 0.00001 0.00001 1.93413 A25 1.87519 0.00000 0.00000 -0.00004 -0.00004 1.87515 A26 1.87684 0.00000 0.00000 0.00006 0.00006 1.87690 A27 1.90036 0.00000 0.00000 0.00000 0.00000 1.90037 A28 1.95546 0.00000 0.00000 -0.00002 -0.00002 1.95544 A29 1.90554 0.00000 0.00000 0.00000 0.00000 1.90554 A30 1.92237 0.00000 0.00000 0.00000 0.00000 1.92238 A31 1.88363 0.00000 0.00000 0.00000 0.00000 1.88364 A32 1.90253 0.00000 0.00000 0.00001 0.00001 1.90254 A33 1.89293 0.00000 0.00000 0.00001 0.00001 1.89294 A34 1.92220 -0.00001 0.00000 -0.00002 -0.00002 1.92219 A35 1.77653 -0.00001 0.00000 -0.00002 -0.00002 1.77652 A36 1.88367 0.00000 0.00000 -0.00001 -0.00001 1.88366 D1 -0.97701 0.00000 0.00000 -0.00018 -0.00018 -0.97719 D2 1.19977 0.00000 0.00000 -0.00012 -0.00012 1.19965 D3 -3.11337 0.00000 0.00000 -0.00017 -0.00017 -3.11354 D4 1.11329 0.00000 0.00000 -0.00018 -0.00018 1.11312 D5 -2.99311 0.00000 0.00000 -0.00012 -0.00012 -2.99323 D6 -1.02307 0.00000 0.00000 -0.00016 -0.00016 -1.02323 D7 -3.06849 0.00000 0.00000 -0.00016 -0.00016 -3.06866 D8 -0.89171 0.00000 0.00000 -0.00011 -0.00011 -0.89182 D9 1.07833 0.00000 0.00000 -0.00015 -0.00015 1.07818 D10 1.53623 0.00000 0.00000 0.00022 0.00022 1.53645 D11 -0.45993 0.00000 0.00000 0.00018 0.00018 -0.45974 D12 -2.58946 0.00000 0.00000 0.00015 0.00015 -2.58931 D13 -0.62958 0.00000 0.00000 0.00016 0.00016 -0.62942 D14 -2.62574 0.00000 0.00000 0.00013 0.00013 -2.62561 D15 1.52792 0.00000 0.00000 0.00010 0.00010 1.52802 D16 -2.61124 0.00000 0.00000 0.00019 0.00019 -2.61105 D17 1.67579 0.00000 0.00000 0.00016 0.00016 1.67594 D18 -0.45374 0.00000 0.00000 0.00013 0.00013 -0.45362 D19 -3.05286 0.00000 0.00000 -0.00015 -0.00015 -3.05301 D20 -0.96728 0.00000 0.00000 -0.00016 -0.00016 -0.96744 D21 1.10946 0.00000 0.00000 -0.00015 -0.00015 1.10931 D22 -0.88365 0.00000 0.00000 -0.00008 -0.00008 -0.88373 D23 1.20193 0.00000 0.00000 -0.00009 -0.00009 1.20185 D24 -3.00452 0.00000 0.00000 -0.00007 -0.00007 -3.00459 D25 1.17844 0.00000 0.00000 -0.00010 -0.00010 1.17834 D26 -3.01916 0.00000 0.00000 -0.00011 -0.00011 -3.01927 D27 -0.94243 0.00000 0.00000 -0.00010 -0.00010 -0.94253 D28 1.10950 0.00000 0.00000 -0.00002 -0.00002 1.10948 D29 -1.03482 0.00000 0.00000 -0.00004 -0.00004 -1.03486 D30 -3.11573 0.00000 0.00000 -0.00004 -0.00004 -3.11576 D31 3.11468 0.00000 0.00000 -0.00022 -0.00022 3.11446 D32 -0.64594 0.00000 0.00000 -0.00024 -0.00024 -0.64618 D33 -1.03248 0.00000 0.00000 -0.00025 -0.00025 -1.03273 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Job cpu time: 8 days 2 hours 28 minutes 55.0 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 04:26:52 2018.