Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496715/Gau-14145.inp" -scrdir="/scratch/9496715/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 14173. 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 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r001-avtz.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; ---- M001 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.70925 -1.96029 1.0557 6 2.28506 -1.11586 0.65984 1 2.83624 -0.66185 1.49133 1 3.00632 -1.50622 -0.0643 6 1.35618 -0.09838 -0.02451 6 0.31078 0.40318 1.00303 1 0.85632 0.89936 1.81576 1 -0.17073 -0.47023 1.46132 6 -0.77795 1.37603 0.51499 1 -0.32401 2.24747 0.02623 1 -1.31204 1.76348 1.3914 6 -1.81395 0.82495 -0.46531 1 -2.58062 1.57415 -0.68266 1 -1.37084 0.44865 -1.38696 6 2.17924 1.04653 -0.62377 1 2.72291 1.58883 0.15694 1 1.54403 1.75383 -1.16461 1 2.90568 0.64464 -1.33632 8 0.71359 -0.72873 -1.14936 1 0.02357 -1.32857 -0.8234 8 -2.58666 -0.27016 0.13372 8 -2.0122 -1.45261 -0.02513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.096 estimate D2E/DX2 ! ! R2 R(2,3) 1.096 estimate D2E/DX2 ! ! R3 R(2,4) 1.0941 estimate D2E/DX2 ! ! R4 R(2,5) 1.5383 estimate D2E/DX2 ! ! R5 R(5,6) 1.5493 estimate D2E/DX2 ! ! R6 R(5,15) 1.5321 estimate D2E/DX2 ! ! R7 R(5,19) 1.4407 estimate D2E/DX2 ! ! R8 R(6,7) 1.0974 estimate D2E/DX2 ! ! R9 R(6,8) 1.0976 estimate D2E/DX2 ! ! R10 R(6,9) 1.5395 estimate D2E/DX2 ! ! R11 R(9,10) 1.0974 estimate D2E/DX2 ! ! R12 R(9,11) 1.097 estimate D2E/DX2 ! ! R13 R(9,12) 1.529 estimate D2E/DX2 ! ! R14 R(12,13) 1.0938 estimate D2E/DX2 ! ! R15 R(12,14) 1.0897 estimate D2E/DX2 ! ! R16 R(12,21) 1.468 estimate D2E/DX2 ! ! R17 R(15,16) 1.0951 estimate D2E/DX2 ! ! R18 R(15,17) 1.0937 estimate D2E/DX2 ! ! R19 R(15,18) 1.0941 estimate D2E/DX2 ! ! R20 R(19,20) 0.9707 estimate D2E/DX2 ! ! R21 R(21,22) 1.3242 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.019 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0895 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.6729 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5656 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.5412 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.8534 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.0573 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.1141 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.1034 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.3326 estimate D2E/DX2 ! ! A11 A(6,5,19) 111.0094 estimate D2E/DX2 ! ! A12 A(15,5,19) 105.1406 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.585 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.3812 estimate D2E/DX2 ! ! A15 A(5,6,9) 118.1334 estimate D2E/DX2 ! ! A16 A(7,6,8) 105.5835 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.4946 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.9643 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.5156 estimate D2E/DX2 ! ! A20 A(6,9,11) 108.3145 estimate D2E/DX2 ! ! A21 A(6,9,12) 117.0429 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.0655 estimate D2E/DX2 ! ! A23 A(10,9,12) 106.3151 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.0359 estimate D2E/DX2 ! ! A25 A(9,12,13) 110.8212 estimate D2E/DX2 ! ! A26 A(9,12,14) 113.0289 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.3383 estimate D2E/DX2 ! ! A28 A(13,12,14) 110.7018 estimate D2E/DX2 ! ! A29 A(13,12,21) 102.892 estimate D2E/DX2 ! ! A30 A(14,12,21) 107.5513 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.9727 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.3868 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.6899 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.7009 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.4566 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.5252 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.9817 estimate D2E/DX2 ! ! A38 A(12,21,22) 112.8821 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 58.6654 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -177.6488 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -62.7381 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -61.6258 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 62.0601 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 176.9707 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 177.9459 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.3682 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 56.5424 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 61.5512 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -52.1693 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -176.6416 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -60.8091 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -174.5296 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 60.9982 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -178.2118 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 68.0677 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -56.4046 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -61.9368 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 176.8055 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 57.8831 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 59.8232 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -61.4346 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 179.6431 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -179.3341 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 59.4082 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -59.5142 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 74.7296 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -45.4801 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -167.1885 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -54.2384 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -170.0301 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 67.6171 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 67.6149 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -48.1768 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -170.5296 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -178.4221 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 65.7862 estimate D2E/DX2 ! ! D39 D(8,6,9,12) -56.5666 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 175.5294 estimate D2E/DX2 ! ! D41 D(6,9,12,14) -59.5388 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 61.6488 estimate D2E/DX2 ! ! D43 D(10,9,12,13) -60.4555 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 64.4763 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -174.336 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 53.0325 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 177.9643 estimate D2E/DX2 ! ! D48 D(11,9,12,21) -60.848 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -87.5502 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 153.706 estimate D2E/DX2 ! ! D51 D(14,12,21,22) 36.7861 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.709245 -1.960286 1.055697 2 6 0 2.285055 -1.115858 0.659839 3 1 0 2.836240 -0.661849 1.491327 4 1 0 3.006316 -1.506216 -0.064304 5 6 0 1.356178 -0.098381 -0.024509 6 6 0 0.310781 0.403175 1.003032 7 1 0 0.856322 0.899358 1.815759 8 1 0 -0.170732 -0.470229 1.461324 9 6 0 -0.777951 1.376033 0.514993 10 1 0 -0.324006 2.247470 0.026233 11 1 0 -1.312039 1.763480 1.391402 12 6 0 -1.813954 0.824950 -0.465308 13 1 0 -2.580618 1.574153 -0.682661 14 1 0 -1.370836 0.448650 -1.386959 15 6 0 2.179239 1.046535 -0.623769 16 1 0 2.722914 1.588830 0.156939 17 1 0 1.544026 1.753831 -1.164606 18 1 0 2.905678 0.644639 -1.336317 19 8 0 0.713588 -0.728732 -1.149355 20 1 0 0.023568 -1.328574 -0.823395 21 8 0 -2.586658 -0.270156 0.133717 22 8 0 -2.012201 -1.452609 -0.025125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096047 0.000000 3 H 1.773649 1.096039 0.000000 4 H 1.772844 1.094066 1.778165 0.000000 5 C 2.181328 1.538312 2.192222 2.169456 0.000000 6 C 2.746711 2.514558 2.783999 3.471439 1.549275 7 H 3.079405 2.727366 2.542184 3.734153 2.152191 8 H 2.432923 2.662725 3.013221 3.673478 2.162735 9 C 4.196371 3.951266 4.262460 4.792037 2.649427 10 H 4.785302 4.303560 4.538479 5.018904 2.885933 11 H 4.807004 4.665282 4.806290 5.608759 3.548339 12 C 4.741722 4.672747 5.259591 5.369371 3.331153 13 H 5.823837 5.719549 6.250462 6.409748 4.327690 14 H 4.610471 4.472427 5.217013 4.972965 3.097115 15 C 3.475985 2.516901 2.797116 2.741094 1.532114 16 H 3.798883 2.785672 2.618967 3.115859 2.178892 17 H 4.330324 3.480350 3.815666 3.738564 2.183071 18 H 3.733473 2.732977 3.115655 2.500864 2.161913 19 O 2.714832 2.427459 3.388706 2.653002 1.440674 20 H 2.602221 2.712850 3.703186 3.082947 1.981778 21 O 4.707586 4.972485 5.603959 5.731354 3.949747 22 O 3.908334 4.364514 5.141236 5.018956 3.630415 6 7 8 9 10 6 C 0.000000 7 H 1.097423 0.000000 8 H 1.097598 1.748208 0.000000 9 C 1.539471 2.142442 2.161699 0.000000 10 H 2.181402 2.532387 3.077152 1.097431 0.000000 11 H 2.152860 2.372462 2.509368 1.097022 1.753323 12 C 2.616948 3.512716 2.844218 1.529047 2.117810 13 H 3.545834 4.302326 3.818864 2.173300 2.459306 14 H 2.922663 3.926929 3.224485 2.197492 2.515694 15 C 2.559595 2.779041 3.488631 3.185957 2.851488 16 H 2.817807 2.590602 3.783429 3.525555 3.120034 17 H 2.836163 3.175789 3.844782 2.890564 2.269652 18 H 3.502049 3.768332 4.305116 4.187052 3.854409 19 O 2.465002 3.385698 2.768482 3.069980 3.363984 20 H 2.533235 3.552787 2.448356 3.122277 3.691987 21 O 3.099070 4.006387 2.763923 2.475223 3.386678 22 O 3.145995 4.141138 2.562344 3.133100 4.067336 11 12 13 14 15 11 H 0.000000 12 C 2.140124 0.000000 13 H 2.438621 1.093765 0.000000 14 H 3.074333 1.089677 1.796209 0.000000 15 C 4.094380 4.002474 4.789372 3.680076 0.000000 16 H 4.223180 4.642615 5.369599 4.521330 1.095067 17 H 3.832803 3.553571 4.156590 3.201462 1.093740 18 H 5.146007 4.802717 5.602741 4.281302 1.094056 19 O 4.095086 3.044719 4.046341 2.405724 2.361344 20 H 4.031125 2.853485 3.902232 2.328195 3.213707 21 O 2.709631 1.468046 2.016925 2.075418 5.002123 22 O 3.583295 2.328162 3.149086 2.425021 4.916530 16 17 18 19 20 16 H 0.000000 17 H 1.778618 0.000000 18 H 1.776151 1.764621 0.000000 19 O 3.333900 2.617819 2.593523 0.000000 20 H 4.093748 3.453902 3.530328 0.970664 0.000000 21 O 5.625649 4.779615 5.758785 3.570461 2.974826 22 O 5.630703 4.922035 5.504835 3.036086 2.190200 21 22 21 O 0.000000 22 O 1.324170 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.709245 -1.960286 1.055697 2 6 0 2.285055 -1.115858 0.659839 3 1 0 2.836240 -0.661849 1.491327 4 1 0 3.006316 -1.506216 -0.064304 5 6 0 1.356178 -0.098381 -0.024509 6 6 0 0.310781 0.403175 1.003032 7 1 0 0.856322 0.899358 1.815759 8 1 0 -0.170732 -0.470229 1.461324 9 6 0 -0.777951 1.376033 0.514993 10 1 0 -0.324006 2.247470 0.026233 11 1 0 -1.312039 1.763480 1.391402 12 6 0 -1.813954 0.824950 -0.465308 13 1 0 -2.580618 1.574153 -0.682661 14 1 0 -1.370836 0.448650 -1.386959 15 6 0 2.179239 1.046535 -0.623769 16 1 0 2.722914 1.588830 0.156939 17 1 0 1.544026 1.753831 -1.164606 18 1 0 2.905678 0.644639 -1.336317 19 8 0 0.713588 -0.728732 -1.149355 20 1 0 0.023568 -1.328574 -0.823395 21 8 0 -2.586658 -0.270156 0.133717 22 8 0 -2.012201 -1.452609 -0.025125 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5695559 1.0422459 0.9198300 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 504.3109475426 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 = 504.2952292082 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.79D-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) = -462.046384171 A.U. after 19 cycles NFock= 19 Conv=0.34D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -- -19.38097 -19.33376 -19.24209 -10.35507 -10.34979 Alpha occ. eigenvalues -- -10.30700 -10.29361 -10.27572 -10.27417 -1.29940 Alpha occ. eigenvalues -- -1.11537 -0.99392 -0.90615 -0.86410 -0.79156 Alpha occ. eigenvalues -- -0.78341 -0.71295 -0.66342 -0.62238 -0.60988 Alpha occ. eigenvalues -- -0.58927 -0.57237 -0.55263 -0.54250 -0.51884 Alpha occ. eigenvalues -- -0.50503 -0.47987 -0.47213 -0.46614 -0.46283 Alpha occ. eigenvalues -- -0.44749 -0.43680 -0.42924 -0.40011 -0.37899 Alpha occ. eigenvalues -- -0.37183 -0.35062 Alpha virt. eigenvalues -- 0.02747 0.03424 0.03806 0.04229 0.05420 Alpha virt. eigenvalues -- 0.05494 0.05541 0.06062 0.06408 0.07596 Alpha virt. eigenvalues -- 0.08030 0.08252 0.08685 0.10048 0.10603 Alpha virt. eigenvalues -- 0.10812 0.11358 0.12055 0.12142 0.12444 Alpha virt. eigenvalues -- 0.13022 0.13725 0.13951 0.14055 0.14291 Alpha virt. eigenvalues -- 0.15000 0.15181 0.15254 0.15536 0.15675 Alpha virt. eigenvalues -- 0.16817 0.17615 0.17918 0.18056 0.18689 Alpha virt. eigenvalues -- 0.19590 0.19849 0.20319 0.21405 0.21933 Alpha virt. eigenvalues -- 0.22138 0.22686 0.23143 0.23421 0.23702 Alpha virt. eigenvalues -- 0.25003 0.25270 0.25504 0.25861 0.26641 Alpha virt. eigenvalues -- 0.26851 0.27511 0.27621 0.28164 0.28463 Alpha virt. eigenvalues -- 0.28729 0.29386 0.29881 0.30315 0.30707 Alpha virt. eigenvalues -- 0.31467 0.31583 0.32044 0.32752 0.33523 Alpha virt. eigenvalues -- 0.33898 0.34135 0.34823 0.35165 0.35286 Alpha virt. eigenvalues -- 0.36338 0.36757 0.37234 0.37645 0.38129 Alpha virt. eigenvalues -- 0.38608 0.38949 0.39031 0.39609 0.40245 Alpha virt. eigenvalues -- 0.40441 0.40670 0.41292 0.41847 0.41909 Alpha virt. eigenvalues -- 0.42720 0.42929 0.43359 0.43472 0.44018 Alpha virt. eigenvalues -- 0.44220 0.45533 0.45881 0.46142 0.46468 Alpha virt. eigenvalues -- 0.47120 0.47762 0.48239 0.48470 0.49233 Alpha virt. eigenvalues -- 0.49721 0.50008 0.50495 0.51644 0.51790 Alpha virt. eigenvalues -- 0.52326 0.52873 0.53372 0.54075 0.54342 Alpha virt. eigenvalues -- 0.54430 0.55028 0.55348 0.56020 0.56839 Alpha virt. eigenvalues -- 0.57405 0.57680 0.57813 0.58276 0.58599 Alpha virt. eigenvalues -- 0.59214 0.59853 0.60095 0.61234 0.61893 Alpha virt. eigenvalues -- 0.62258 0.62744 0.62950 0.63543 0.63958 Alpha virt. eigenvalues -- 0.64782 0.65415 0.66014 0.66707 0.68056 Alpha virt. eigenvalues -- 0.68480 0.69062 0.70268 0.70865 0.70996 Alpha virt. eigenvalues -- 0.71840 0.73666 0.73869 0.74001 0.75341 Alpha virt. eigenvalues -- 0.75789 0.76078 0.77165 0.77531 0.78175 Alpha virt. eigenvalues -- 0.78593 0.78819 0.80275 0.80916 0.81342 Alpha virt. eigenvalues -- 0.81857 0.82661 0.83164 0.83698 0.83901 Alpha virt. eigenvalues -- 0.85193 0.85701 0.86557 0.86597 0.87054 Alpha virt. eigenvalues -- 0.87390 0.88560 0.89317 0.89474 0.89996 Alpha virt. eigenvalues -- 0.90577 0.90616 0.91188 0.91637 0.92631 Alpha virt. eigenvalues -- 0.93066 0.93275 0.94404 0.95225 0.95533 Alpha virt. eigenvalues -- 0.96037 0.96489 0.97353 0.98150 0.98728 Alpha virt. eigenvalues -- 0.99264 0.99804 1.00175 1.00641 1.00877 Alpha virt. eigenvalues -- 1.01654 1.02370 1.02661 1.03900 1.04443 Alpha virt. eigenvalues -- 1.05137 1.05790 1.06263 1.06891 1.07856 Alpha virt. eigenvalues -- 1.08524 1.09157 1.10263 1.10289 1.11414 Alpha virt. eigenvalues -- 1.12156 1.12708 1.13114 1.14155 1.14256 Alpha virt. eigenvalues -- 1.14858 1.15071 1.15921 1.16823 1.17500 Alpha virt. eigenvalues -- 1.17661 1.17959 1.19402 1.19910 1.20555 Alpha virt. eigenvalues -- 1.21669 1.22705 1.22869 1.23257 1.24089 Alpha virt. eigenvalues -- 1.25694 1.25998 1.26881 1.27645 1.27854 Alpha virt. eigenvalues -- 1.28696 1.29331 1.30149 1.31224 1.32151 Alpha virt. eigenvalues -- 1.32931 1.33498 1.34584 1.35439 1.36628 Alpha virt. eigenvalues -- 1.36888 1.37211 1.37524 1.37942 1.38705 Alpha virt. eigenvalues -- 1.40550 1.41422 1.41752 1.42049 1.43092 Alpha virt. eigenvalues -- 1.43490 1.44613 1.44903 1.46147 1.46426 Alpha virt. eigenvalues -- 1.47118 1.47652 1.48203 1.49060 1.49324 Alpha virt. eigenvalues -- 1.50153 1.50782 1.51101 1.52728 1.53273 Alpha virt. eigenvalues -- 1.54252 1.54876 1.56187 1.56984 1.57638 Alpha virt. eigenvalues -- 1.57695 1.59091 1.59502 1.59977 1.60568 Alpha virt. eigenvalues -- 1.61057 1.61866 1.62513 1.62958 1.63443 Alpha virt. eigenvalues -- 1.63578 1.64152 1.65066 1.65750 1.67010 Alpha virt. eigenvalues -- 1.67273 1.68190 1.68839 1.69637 1.70273 Alpha virt. eigenvalues -- 1.71378 1.72269 1.72366 1.73048 1.74444 Alpha virt. eigenvalues -- 1.74532 1.75663 1.76094 1.76546 1.77986 Alpha virt. eigenvalues -- 1.78421 1.78910 1.79903 1.80688 1.81311 Alpha virt. eigenvalues -- 1.81683 1.82055 1.82786 1.83658 1.85015 Alpha virt. eigenvalues -- 1.86215 1.86425 1.87768 1.88424 1.89241 Alpha virt. eigenvalues -- 1.90121 1.90766 1.91829 1.92826 1.93135 Alpha virt. eigenvalues -- 1.94991 1.96076 1.96433 1.97531 1.97737 Alpha virt. eigenvalues -- 1.98614 1.99333 2.00273 2.00761 2.02027 Alpha virt. eigenvalues -- 2.03233 2.03923 2.05456 2.06609 2.07219 Alpha virt. eigenvalues -- 2.07750 2.08535 2.09342 2.09703 2.10544 Alpha virt. eigenvalues -- 2.12577 2.13476 2.14161 2.15132 2.15683 Alpha virt. eigenvalues -- 2.15977 2.16620 2.18729 2.19263 2.20997 Alpha virt. eigenvalues -- 2.21658 2.21872 2.23127 2.23361 2.25185 Alpha virt. eigenvalues -- 2.26074 2.27444 2.28755 2.29702 2.29985 Alpha virt. eigenvalues -- 2.31431 2.31968 2.33023 2.33562 2.35002 Alpha virt. eigenvalues -- 2.35948 2.38004 2.39482 2.39742 2.40829 Alpha virt. eigenvalues -- 2.41358 2.42819 2.43342 2.46457 2.46780 Alpha virt. eigenvalues -- 2.48205 2.49673 2.50665 2.51794 2.54464 Alpha virt. eigenvalues -- 2.55938 2.57190 2.59031 2.60529 2.60961 Alpha virt. eigenvalues -- 2.62955 2.64529 2.67134 2.68494 2.70538 Alpha virt. eigenvalues -- 2.72607 2.74745 2.75593 2.79271 2.80093 Alpha virt. eigenvalues -- 2.82370 2.83765 2.85528 2.88948 2.90917 Alpha virt. eigenvalues -- 2.92074 2.92554 2.94879 2.98884 2.99245 Alpha virt. eigenvalues -- 3.02834 3.04576 3.05966 3.08474 3.09225 Alpha virt. eigenvalues -- 3.11644 3.14163 3.15469 3.18353 3.19526 Alpha virt. eigenvalues -- 3.21501 3.24001 3.26527 3.27309 3.30515 Alpha virt. eigenvalues -- 3.30689 3.32553 3.32866 3.34024 3.35782 Alpha virt. eigenvalues -- 3.37572 3.38452 3.40265 3.41022 3.43380 Alpha virt. eigenvalues -- 3.44532 3.45517 3.46626 3.47792 3.48554 Alpha virt. eigenvalues -- 3.50292 3.50567 3.51741 3.53581 3.54237 Alpha virt. eigenvalues -- 3.55334 3.56388 3.57800 3.59040 3.60756 Alpha virt. eigenvalues -- 3.60893 3.61026 3.62744 3.63727 3.64495 Alpha virt. eigenvalues -- 3.65348 3.65697 3.67061 3.68829 3.69964 Alpha virt. eigenvalues -- 3.71037 3.72717 3.74447 3.75141 3.75757 Alpha virt. eigenvalues -- 3.77184 3.77822 3.78479 3.79313 3.80173 Alpha virt. eigenvalues -- 3.80929 3.82624 3.83138 3.86043 3.86208 Alpha virt. eigenvalues -- 3.86510 3.88160 3.88808 3.89300 3.90627 Alpha virt. eigenvalues -- 3.91373 3.91557 3.93597 3.94350 3.95273 Alpha virt. eigenvalues -- 3.96233 3.98997 3.99306 4.01161 4.01631 Alpha virt. eigenvalues -- 4.01968 4.04346 4.04739 4.05373 4.07999 Alpha virt. eigenvalues -- 4.09519 4.11071 4.12187 4.13243 4.13336 Alpha virt. eigenvalues -- 4.14044 4.14829 4.15741 4.16739 4.19772 Alpha virt. eigenvalues -- 4.20345 4.21635 4.23518 4.25127 4.25812 Alpha virt. eigenvalues -- 4.26896 4.28352 4.30858 4.31586 4.32354 Alpha virt. eigenvalues -- 4.34541 4.37341 4.38157 4.39288 4.40538 Alpha virt. eigenvalues -- 4.40666 4.42269 4.42657 4.44776 4.45190 Alpha virt. eigenvalues -- 4.48899 4.49842 4.50181 4.51014 4.53761 Alpha virt. eigenvalues -- 4.54436 4.56367 4.57572 4.59003 4.59521 Alpha virt. eigenvalues -- 4.60556 4.63146 4.64110 4.66879 4.67015 Alpha virt. eigenvalues -- 4.68638 4.70000 4.70636 4.71870 4.73019 Alpha virt. eigenvalues -- 4.74016 4.74940 4.76171 4.79248 4.79759 Alpha virt. eigenvalues -- 4.82240 4.84429 4.86055 4.87367 4.89149 Alpha virt. eigenvalues -- 4.91421 4.92488 4.93052 4.95067 4.96100 Alpha virt. eigenvalues -- 4.96581 4.97378 4.99732 5.01796 5.03149 Alpha virt. eigenvalues -- 5.04213 5.05374 5.07626 5.09133 5.10066 Alpha virt. eigenvalues -- 5.11092 5.11251 5.12457 5.14384 5.15824 Alpha virt. eigenvalues -- 5.16462 5.19181 5.19886 5.21648 5.22347 Alpha virt. eigenvalues -- 5.25682 5.26128 5.26963 5.27451 5.29117 Alpha virt. eigenvalues -- 5.30388 5.31919 5.31994 5.34768 5.35028 Alpha virt. eigenvalues -- 5.37145 5.38198 5.40417 5.42441 5.43189 Alpha virt. eigenvalues -- 5.45256 5.46364 5.48618 5.51338 5.52531 Alpha virt. eigenvalues -- 5.55359 5.57496 5.60129 5.60749 5.63270 Alpha virt. eigenvalues -- 5.63568 5.65629 5.68220 5.72341 5.73687 Alpha virt. eigenvalues -- 5.81948 5.83110 5.85283 5.85520 5.87284 Alpha virt. eigenvalues -- 5.89222 5.90687 5.93567 5.96792 5.98231 Alpha virt. eigenvalues -- 5.99092 6.00626 6.03120 6.05421 6.08022 Alpha virt. eigenvalues -- 6.11525 6.14522 6.18385 6.25172 6.30927 Alpha virt. eigenvalues -- 6.31735 6.38867 6.42526 6.47655 6.49010 Alpha virt. eigenvalues -- 6.55398 6.56012 6.58982 6.60075 6.61192 Alpha virt. eigenvalues -- 6.62566 6.63935 6.68317 6.69017 6.72067 Alpha virt. eigenvalues -- 6.76380 6.77451 6.79742 6.82400 6.85748 Alpha virt. eigenvalues -- 6.87245 6.92384 6.94509 6.96057 7.07966 Alpha virt. eigenvalues -- 7.09527 7.10318 7.17459 7.18132 7.20579 Alpha virt. eigenvalues -- 7.23440 7.28623 7.34766 7.40638 7.43756 Alpha virt. eigenvalues -- 7.56769 7.69179 7.75365 7.86210 8.00132 Alpha virt. eigenvalues -- 8.31562 8.33875 13.48266 14.65002 16.78727 Alpha virt. eigenvalues -- 17.01280 17.29694 17.47490 17.90917 18.43290 Alpha virt. eigenvalues -- 19.18241 Beta occ. eigenvalues -- -19.37172 -19.31720 -19.24211 -10.35537 -10.34979 Beta occ. eigenvalues -- -10.30668 -10.29358 -10.27572 -10.27417 -1.27046 Beta occ. eigenvalues -- -1.11541 -0.96302 -0.90246 -0.85869 -0.79088 Beta occ. eigenvalues -- -0.77788 -0.70837 -0.66289 -0.60516 -0.59592 Beta occ. eigenvalues -- -0.57211 -0.56534 -0.54936 -0.52772 -0.51201 Beta occ. eigenvalues -- -0.48564 -0.47865 -0.47119 -0.46206 -0.44704 Beta occ. eigenvalues -- -0.44682 -0.43156 -0.42760 -0.39838 -0.36147 Beta occ. eigenvalues -- -0.34927 Beta virt. eigenvalues -- -0.04505 0.02765 0.03441 0.03816 0.04246 Beta virt. eigenvalues -- 0.05428 0.05507 0.05573 0.06148 0.06413 Beta virt. eigenvalues -- 0.07641 0.08037 0.08266 0.08711 0.10152 Beta virt. eigenvalues -- 0.10646 0.10846 0.11401 0.12132 0.12193 Beta virt. eigenvalues -- 0.12463 0.13056 0.13803 0.13969 0.14080 Beta virt. eigenvalues -- 0.14367 0.15075 0.15210 0.15447 0.15676 Beta virt. eigenvalues -- 0.15869 0.16842 0.17676 0.17930 0.18157 Beta virt. eigenvalues -- 0.18715 0.19684 0.19924 0.20437 0.21581 Beta virt. eigenvalues -- 0.22122 0.22354 0.22752 0.23147 0.23466 Beta virt. eigenvalues -- 0.23740 0.25117 0.25304 0.25571 0.26086 Beta virt. eigenvalues -- 0.26698 0.26899 0.27590 0.27793 0.28285 Beta virt. eigenvalues -- 0.28658 0.28819 0.29414 0.29943 0.30397 Beta virt. eigenvalues -- 0.30770 0.31520 0.31600 0.32072 0.32810 Beta virt. eigenvalues -- 0.33580 0.33948 0.34171 0.34833 0.35176 Beta virt. eigenvalues -- 0.35312 0.36351 0.36802 0.37270 0.37670 Beta virt. eigenvalues -- 0.38192 0.38615 0.38967 0.39069 0.39631 Beta virt. eigenvalues -- 0.40286 0.40483 0.40681 0.41319 0.41866 Beta virt. eigenvalues -- 0.41915 0.42748 0.42949 0.43362 0.43484 Beta virt. eigenvalues -- 0.44068 0.44247 0.45551 0.45913 0.46146 Beta virt. eigenvalues -- 0.46502 0.47141 0.47781 0.48311 0.48579 Beta virt. eigenvalues -- 0.49272 0.49748 0.50037 0.50511 0.51666 Beta virt. eigenvalues -- 0.51807 0.52343 0.52870 0.53416 0.54108 Beta virt. eigenvalues -- 0.54355 0.54451 0.55082 0.55370 0.56043 Beta virt. eigenvalues -- 0.56865 0.57481 0.57692 0.57831 0.58351 Beta virt. eigenvalues -- 0.58638 0.59355 0.59883 0.60127 0.61247 Beta virt. eigenvalues -- 0.61916 0.62357 0.62793 0.63005 0.63589 Beta virt. eigenvalues -- 0.63967 0.64797 0.65438 0.66031 0.66732 Beta virt. eigenvalues -- 0.68088 0.68508 0.69107 0.70296 0.70911 Beta virt. eigenvalues -- 0.71029 0.71908 0.73756 0.73874 0.74080 Beta virt. eigenvalues -- 0.75381 0.75898 0.76256 0.77291 0.77586 Beta virt. eigenvalues -- 0.78236 0.78723 0.78855 0.80325 0.80965 Beta virt. eigenvalues -- 0.81352 0.81929 0.82868 0.83184 0.83733 Beta virt. eigenvalues -- 0.84053 0.85240 0.85742 0.86578 0.86668 Beta virt. eigenvalues -- 0.87088 0.87477 0.88603 0.89345 0.89570 Beta virt. eigenvalues -- 0.90192 0.90632 0.90740 0.91343 0.91912 Beta virt. eigenvalues -- 0.92736 0.93112 0.93347 0.94446 0.95279 Beta virt. eigenvalues -- 0.95571 0.96094 0.96541 0.97433 0.98277 Beta virt. eigenvalues -- 0.98870 0.99340 0.99843 1.00233 1.00711 Beta virt. eigenvalues -- 1.01011 1.01668 1.02490 1.02712 1.03956 Beta virt. eigenvalues -- 1.04499 1.05259 1.05843 1.06422 1.06955 Beta virt. eigenvalues -- 1.08003 1.08580 1.09270 1.10280 1.10342 Beta virt. eigenvalues -- 1.11457 1.12175 1.12723 1.13143 1.14274 Beta virt. eigenvalues -- 1.14347 1.14890 1.15118 1.16005 1.16893 Beta virt. eigenvalues -- 1.17540 1.17702 1.18021 1.19444 1.19989 Beta virt. eigenvalues -- 1.20580 1.21702 1.22774 1.22905 1.23313 Beta virt. eigenvalues -- 1.24115 1.25715 1.26098 1.26972 1.27710 Beta virt. eigenvalues -- 1.27897 1.28744 1.29376 1.30179 1.31258 Beta virt. eigenvalues -- 1.32224 1.32956 1.33527 1.34723 1.35574 Beta virt. eigenvalues -- 1.36652 1.36988 1.37249 1.37628 1.37971 Beta virt. eigenvalues -- 1.38755 1.40599 1.41490 1.41816 1.42100 Beta virt. eigenvalues -- 1.43127 1.43515 1.44652 1.45040 1.46171 Beta virt. eigenvalues -- 1.46511 1.47161 1.47737 1.48241 1.49129 Beta virt. eigenvalues -- 1.49357 1.50215 1.50852 1.51134 1.52779 Beta virt. eigenvalues -- 1.53309 1.54304 1.54952 1.56262 1.57042 Beta virt. eigenvalues -- 1.57730 1.57748 1.59178 1.59530 1.60028 Beta virt. eigenvalues -- 1.60659 1.61154 1.61912 1.62561 1.62973 Beta virt. eigenvalues -- 1.63471 1.63666 1.64204 1.65131 1.65789 Beta virt. eigenvalues -- 1.67051 1.67429 1.68219 1.68877 1.69688 Beta virt. eigenvalues -- 1.70324 1.71403 1.72337 1.72456 1.73212 Beta virt. eigenvalues -- 1.74477 1.74611 1.75750 1.76216 1.76617 Beta virt. eigenvalues -- 1.78004 1.78466 1.78974 1.79966 1.80764 Beta virt. eigenvalues -- 1.81528 1.81794 1.82206 1.82921 1.83685 Beta virt. eigenvalues -- 1.85194 1.86286 1.86542 1.87831 1.88451 Beta virt. eigenvalues -- 1.89316 1.90322 1.90814 1.91927 1.92914 Beta virt. eigenvalues -- 1.93187 1.95124 1.96122 1.96539 1.97651 Beta virt. eigenvalues -- 1.97817 1.98774 1.99446 2.00340 2.00903 Beta virt. eigenvalues -- 2.02286 2.03323 2.03986 2.05577 2.06678 Beta virt. eigenvalues -- 2.07528 2.07996 2.08887 2.09517 2.10097 Beta virt. eigenvalues -- 2.10759 2.12942 2.13681 2.14339 2.15263 Beta virt. eigenvalues -- 2.15967 2.16188 2.16932 2.19077 2.19372 Beta virt. eigenvalues -- 2.21068 2.22033 2.22342 2.23390 2.23415 Beta virt. eigenvalues -- 2.25331 2.26529 2.27889 2.28957 2.29873 Beta virt. eigenvalues -- 2.30237 2.31873 2.32542 2.33343 2.33717 Beta virt. eigenvalues -- 2.35091 2.36260 2.38263 2.39864 2.40103 Beta virt. eigenvalues -- 2.40992 2.41613 2.43119 2.43700 2.46605 Beta virt. eigenvalues -- 2.47125 2.48377 2.49887 2.51110 2.52070 Beta virt. eigenvalues -- 2.54775 2.56168 2.57426 2.59331 2.60783 Beta virt. eigenvalues -- 2.61319 2.63089 2.64776 2.67315 2.68712 Beta virt. eigenvalues -- 2.70842 2.73001 2.74836 2.76027 2.79605 Beta virt. eigenvalues -- 2.80359 2.82659 2.83862 2.85883 2.89252 Beta virt. eigenvalues -- 2.90978 2.92160 2.92846 2.94974 2.99292 Beta virt. eigenvalues -- 2.99396 3.03074 3.04799 3.06016 3.08537 Beta virt. eigenvalues -- 3.09377 3.11843 3.14258 3.15633 3.18808 Beta virt. eigenvalues -- 3.19837 3.22514 3.24140 3.26839 3.27637 Beta virt. eigenvalues -- 3.30723 3.31002 3.32650 3.33192 3.34044 Beta virt. eigenvalues -- 3.35850 3.37657 3.38580 3.40351 3.41064 Beta virt. eigenvalues -- 3.43711 3.44604 3.45702 3.46714 3.47812 Beta virt. eigenvalues -- 3.48657 3.50323 3.50639 3.51788 3.53629 Beta virt. eigenvalues -- 3.54281 3.55401 3.56490 3.57835 3.59159 Beta virt. eigenvalues -- 3.60791 3.60919 3.61092 3.62830 3.63794 Beta virt. eigenvalues -- 3.64544 3.65418 3.65718 3.67093 3.68855 Beta virt. eigenvalues -- 3.70011 3.71077 3.72784 3.74468 3.75154 Beta virt. eigenvalues -- 3.75800 3.77223 3.77877 3.78515 3.79354 Beta virt. eigenvalues -- 3.80212 3.80975 3.82656 3.83171 3.86129 Beta virt. eigenvalues -- 3.86265 3.86563 3.88236 3.88841 3.89324 Beta virt. eigenvalues -- 3.90699 3.91416 3.91604 3.93670 3.94397 Beta virt. eigenvalues -- 3.95482 3.96298 3.99031 3.99350 4.01230 Beta virt. eigenvalues -- 4.01670 4.02009 4.04419 4.04780 4.05495 Beta virt. eigenvalues -- 4.08116 4.09565 4.11276 4.12229 4.13311 Beta virt. eigenvalues -- 4.13494 4.14130 4.15091 4.15788 4.16849 Beta virt. eigenvalues -- 4.19879 4.20521 4.21757 4.23653 4.25260 Beta virt. eigenvalues -- 4.25985 4.26962 4.28399 4.31155 4.31644 Beta virt. eigenvalues -- 4.32471 4.34901 4.37505 4.38458 4.39362 Beta virt. eigenvalues -- 4.40633 4.41243 4.42621 4.43050 4.45109 Beta virt. eigenvalues -- 4.45649 4.49082 4.50105 4.50267 4.51264 Beta virt. eigenvalues -- 4.54166 4.54940 4.56391 4.57660 4.59123 Beta virt. eigenvalues -- 4.59800 4.60693 4.63580 4.64187 4.66994 Beta virt. eigenvalues -- 4.67262 4.68750 4.70198 4.70685 4.72326 Beta virt. eigenvalues -- 4.73273 4.74372 4.75252 4.76228 4.79349 Beta virt. eigenvalues -- 4.79834 4.82596 4.84535 4.86231 4.87645 Beta virt. eigenvalues -- 4.89243 4.91478 4.92578 4.93126 4.95155 Beta virt. eigenvalues -- 4.96247 4.96700 4.97453 4.99794 5.01864 Beta virt. eigenvalues -- 5.03236 5.04288 5.05822 5.07747 5.09178 Beta virt. eigenvalues -- 5.10110 5.11122 5.11331 5.12490 5.14464 Beta virt. eigenvalues -- 5.15874 5.16575 5.19214 5.19909 5.21693 Beta virt. eigenvalues -- 5.22440 5.25730 5.26198 5.27069 5.27520 Beta virt. eigenvalues -- 5.29144 5.30423 5.31958 5.32031 5.34822 Beta virt. eigenvalues -- 5.35094 5.37176 5.38241 5.40468 5.42503 Beta virt. eigenvalues -- 5.43212 5.45349 5.46407 5.48691 5.51363 Beta virt. eigenvalues -- 5.52603 5.55399 5.57572 5.60184 5.60967 Beta virt. eigenvalues -- 5.63324 5.63987 5.65790 5.68300 5.72443 Beta virt. eigenvalues -- 5.73771 5.81990 5.83184 5.85409 5.85660 Beta virt. eigenvalues -- 5.87848 5.89455 5.92635 5.93992 5.96837 Beta virt. eigenvalues -- 5.98425 5.99224 6.00953 6.03754 6.06002 Beta virt. eigenvalues -- 6.08070 6.11670 6.14684 6.20382 6.26169 Beta virt. eigenvalues -- 6.31366 6.34788 6.39482 6.45701 6.49392 Beta virt. eigenvalues -- 6.51011 6.56413 6.57635 6.59366 6.60982 Beta virt. eigenvalues -- 6.62185 6.63328 6.64170 6.69460 6.70116 Beta virt. eigenvalues -- 6.72541 6.76541 6.78545 6.81195 6.86901 Beta virt. eigenvalues -- 6.88253 6.88966 6.94486 6.97209 6.99161 Beta virt. eigenvalues -- 7.09215 7.10342 7.13603 7.18324 7.19685 Beta virt. eigenvalues -- 7.22227 7.24498 7.29189 7.35876 7.40939 Beta virt. eigenvalues -- 7.46672 7.56785 7.69197 7.76365 7.87572 Beta virt. eigenvalues -- 8.00147 8.31628 8.34772 13.51079 14.66530 Beta virt. eigenvalues -- 16.78735 17.01292 17.29698 17.47495 17.90920 Beta virt. eigenvalues -- 18.43296 19.18247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.361379 0.473020 0.012479 0.008649 -0.053662 -0.027146 2 C 0.473020 7.171727 0.456335 0.483431 -0.412764 -0.018175 3 H 0.012479 0.456335 0.373437 -0.005238 -0.036779 -0.010029 4 H 0.008649 0.483431 -0.005238 0.399198 -0.043829 -0.006580 5 C -0.053662 -0.412764 -0.036779 -0.043829 5.649075 0.070029 6 C -0.027146 -0.018175 -0.010029 -0.006580 0.070029 6.053988 7 H -0.002964 -0.027103 -0.027541 0.005527 -0.067922 0.385468 8 H -0.028933 -0.147149 -0.003001 -0.009598 -0.111617 0.364741 9 C 0.001721 0.021890 0.012571 -0.005034 0.147254 -0.136417 10 H -0.000636 0.001264 0.000834 -0.000105 -0.010347 0.020769 11 H 0.000326 0.007992 0.001642 0.000020 -0.001880 -0.159621 12 C 0.003409 -0.000870 0.000070 0.001991 -0.006798 0.048086 13 H 0.000110 0.000313 -0.000100 0.000124 -0.015388 0.031027 14 H -0.000432 0.004316 0.001148 0.000792 -0.004576 -0.020452 15 C -0.003732 -0.219776 -0.029229 -0.042602 -0.671445 -0.060584 16 H -0.002712 -0.048368 -0.002980 -0.005416 -0.096672 -0.010763 17 H 0.001471 0.024948 0.002277 -0.001606 -0.073836 -0.029939 18 H -0.002780 -0.059148 -0.006225 -0.015347 -0.086328 0.003127 19 O -0.000600 -0.036075 0.000561 -0.027545 -0.565184 0.056328 20 H 0.001885 0.013736 -0.004889 0.008710 0.033793 -0.012906 21 O 0.000189 0.001441 -0.000094 -0.000083 0.005804 0.041559 22 O 0.002565 0.005070 0.000056 0.001607 -0.014490 0.033163 7 8 9 10 11 12 1 H -0.002964 -0.028933 0.001721 -0.000636 0.000326 0.003409 2 C -0.027103 -0.147149 0.021890 0.001264 0.007992 -0.000870 3 H -0.027541 -0.003001 0.012571 0.000834 0.001642 0.000070 4 H 0.005527 -0.009598 -0.005034 -0.000105 0.000020 0.001991 5 C -0.067922 -0.111617 0.147254 -0.010347 -0.001880 -0.006798 6 C 0.385468 0.364741 -0.136417 0.020769 -0.159621 0.048086 7 H 1.089982 -0.210255 -0.345913 -0.037108 -0.109545 -0.025941 8 H -0.210255 0.738572 -0.032129 0.018662 -0.007649 0.027772 9 C -0.345913 -0.032129 6.135647 0.384958 0.615397 -0.149581 10 H -0.037108 0.018662 0.384958 0.435880 -0.033297 -0.005816 11 H -0.109545 -0.007649 0.615397 -0.033297 0.644355 -0.116262 12 C -0.025941 0.027772 -0.149581 -0.005816 -0.116262 5.862135 13 H 0.005704 0.007233 -0.162592 0.002316 -0.062559 0.495459 14 H -0.024847 0.009795 0.083967 -0.000081 0.044916 0.172401 15 C 0.018429 0.064897 -0.057720 0.008458 -0.004015 -0.008482 16 H -0.002246 0.011675 -0.002435 0.002485 -0.001251 0.002774 17 H -0.001892 -0.000444 -0.003947 -0.002552 -0.000798 -0.001354 18 H 0.000799 0.004800 0.002937 0.000514 -0.000415 0.000049 19 O 0.013066 0.002365 0.045896 0.000113 0.004415 -0.089417 20 H 0.007325 0.003012 -0.002077 -0.002643 -0.001434 0.013242 21 O 0.018322 -0.035320 0.060916 0.008209 -0.027005 -0.104187 22 O 0.013770 -0.055590 -0.017430 -0.001135 0.007561 -0.019219 13 14 15 16 17 18 1 H 0.000110 -0.000432 -0.003732 -0.002712 0.001471 -0.002780 2 C 0.000313 0.004316 -0.219776 -0.048368 0.024948 -0.059148 3 H -0.000100 0.001148 -0.029229 -0.002980 0.002277 -0.006225 4 H 0.000124 0.000792 -0.042602 -0.005416 -0.001606 -0.015347 5 C -0.015388 -0.004576 -0.671445 -0.096672 -0.073836 -0.086328 6 C 0.031027 -0.020452 -0.060584 -0.010763 -0.029939 0.003127 7 H 0.005704 -0.024847 0.018429 -0.002246 -0.001892 0.000799 8 H 0.007233 0.009795 0.064897 0.011675 -0.000444 0.004800 9 C -0.162592 0.083967 -0.057720 -0.002435 -0.003947 0.002937 10 H 0.002316 -0.000081 0.008458 0.002485 -0.002552 0.000514 11 H -0.062559 0.044916 -0.004015 -0.001251 -0.000798 -0.000415 12 C 0.495459 0.172401 -0.008482 0.002774 -0.001354 0.000049 13 H 0.601852 -0.125790 0.003026 0.000479 0.001425 -0.000100 14 H -0.125790 0.524383 -0.016500 -0.000498 -0.002087 -0.003009 15 C 0.003026 -0.016500 6.991967 0.466936 0.396363 0.512753 16 H 0.000479 -0.000498 0.466936 0.365665 0.000229 0.020185 17 H 0.001425 -0.002087 0.396363 0.000229 0.364634 0.000568 18 H -0.000100 -0.003009 0.512753 0.020185 0.000568 0.369771 19 O -0.015718 0.033058 0.071904 0.012217 0.017942 0.026746 20 H 0.005411 -0.014992 -0.007402 0.001438 -0.005068 0.000549 21 O 0.010972 -0.011917 0.000624 -0.000327 -0.000198 -0.000024 22 O -0.005524 0.007405 -0.005202 0.000022 0.001135 -0.000807 19 20 21 22 1 H -0.000600 0.001885 0.000189 0.002565 2 C -0.036075 0.013736 0.001441 0.005070 3 H 0.000561 -0.004889 -0.000094 0.000056 4 H -0.027545 0.008710 -0.000083 0.001607 5 C -0.565184 0.033793 0.005804 -0.014490 6 C 0.056328 -0.012906 0.041559 0.033163 7 H 0.013066 0.007325 0.018322 0.013770 8 H 0.002365 0.003012 -0.035320 -0.055590 9 C 0.045896 -0.002077 0.060916 -0.017430 10 H 0.000113 -0.002643 0.008209 -0.001135 11 H 0.004415 -0.001434 -0.027005 0.007561 12 C -0.089417 0.013242 -0.104187 -0.019219 13 H -0.015718 0.005411 0.010972 -0.005524 14 H 0.033058 -0.014992 -0.011917 0.007405 15 C 0.071904 -0.007402 0.000624 -0.005202 16 H 0.012217 0.001438 -0.000327 0.000022 17 H 0.017942 -0.005068 -0.000198 0.001135 18 H 0.026746 0.000549 -0.000024 -0.000807 19 O 9.383115 0.027047 0.013769 -0.016959 20 H 0.027047 0.681795 -0.005114 -0.004537 21 O 0.013769 -0.005114 8.518809 -0.265988 22 O -0.016959 -0.004537 -0.265988 8.654490 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003207 -0.000951 -0.002160 -0.000269 0.000517 -0.000878 2 C -0.000951 -0.000880 0.001370 0.000297 0.003782 0.000686 3 H -0.002160 0.001370 0.002309 0.000512 -0.001433 0.001410 4 H -0.000269 0.000297 0.000512 -0.000901 0.000101 -0.000053 5 C 0.000517 0.003782 -0.001433 0.000101 -0.008181 0.007713 6 C -0.000878 0.000686 0.001410 -0.000053 0.007713 -0.007333 7 H -0.001567 0.000319 0.003365 0.000049 0.004523 -0.002345 8 H 0.001690 0.000150 -0.001920 -0.000225 -0.000711 -0.004073 9 C 0.000019 -0.001381 -0.000602 0.000323 -0.001731 0.009710 10 H -0.000027 -0.000036 -0.000012 -0.000004 0.000439 -0.003663 11 H 0.000027 -0.000283 -0.000081 0.000022 -0.000104 0.008262 12 C 0.000090 0.001261 -0.000046 0.000015 -0.001497 0.003752 13 H 0.000029 0.000127 0.000009 -0.000013 0.000376 -0.003812 14 H -0.000251 0.000638 0.000125 0.000010 -0.000387 -0.002219 15 C 0.002367 -0.003272 -0.003399 0.000044 -0.008085 -0.001546 16 H 0.000071 0.000014 -0.000206 -0.000099 -0.000342 -0.000557 17 H 0.000056 0.000264 0.000067 -0.000036 0.003134 -0.000609 18 H 0.000264 -0.000831 -0.000434 0.000249 -0.002059 0.000217 19 O -0.001523 -0.001000 0.001123 -0.000019 0.004284 0.000762 20 H 0.000746 -0.000238 -0.000236 0.000027 0.001295 -0.000311 21 O 0.000242 -0.000581 -0.000132 0.000024 0.001041 -0.000831 22 O -0.001050 -0.000461 0.000414 -0.000123 0.002722 -0.002235 7 8 9 10 11 12 1 H -0.001567 0.001690 0.000019 -0.000027 0.000027 0.000090 2 C 0.000319 0.000150 -0.001381 -0.000036 -0.000283 0.001261 3 H 0.003365 -0.001920 -0.000602 -0.000012 -0.000081 -0.000046 4 H 0.000049 -0.000225 0.000323 -0.000004 0.000022 0.000015 5 C 0.004523 -0.000711 -0.001731 0.000439 -0.000104 -0.001497 6 C -0.002345 -0.004073 0.009710 -0.003663 0.008262 0.003752 7 H 0.001712 -0.005330 0.002975 -0.003821 0.002599 0.006596 8 H -0.005330 0.012882 -0.001608 0.002194 -0.000377 -0.002724 9 C 0.002975 -0.001608 0.001521 0.003240 -0.005146 -0.001844 10 H -0.003821 0.002194 0.003240 0.001281 0.003232 -0.000121 11 H 0.002599 -0.000377 -0.005146 0.003232 -0.007762 -0.001358 12 C 0.006596 -0.002724 -0.001844 -0.000121 -0.001358 -0.002191 13 H 0.000005 -0.000744 0.001379 -0.001953 0.001905 0.004636 14 H 0.005711 -0.008560 0.009817 -0.000828 -0.004023 -0.013864 15 C -0.008557 0.005121 -0.000066 0.001799 0.000447 0.000745 16 H 0.000481 -0.000184 0.000309 0.000033 0.000041 -0.000415 17 H 0.000185 0.000036 0.000310 -0.000205 0.000059 0.000179 18 H -0.001168 0.000631 -0.000440 0.000200 -0.000031 0.000431 19 O 0.000148 -0.000925 0.000232 -0.000158 -0.000328 -0.003991 20 H -0.000895 0.001037 -0.001090 0.000146 0.000028 0.001855 21 O -0.005392 0.012782 -0.005875 0.000643 0.004422 -0.025221 22 O 0.002150 -0.012751 0.002470 -0.000735 -0.000727 0.026328 13 14 15 16 17 18 1 H 0.000029 -0.000251 0.002367 0.000071 0.000056 0.000264 2 C 0.000127 0.000638 -0.003272 0.000014 0.000264 -0.000831 3 H 0.000009 0.000125 -0.003399 -0.000206 0.000067 -0.000434 4 H -0.000013 0.000010 0.000044 -0.000099 -0.000036 0.000249 5 C 0.000376 -0.000387 -0.008085 -0.000342 0.003134 -0.002059 6 C -0.003812 -0.002219 -0.001546 -0.000557 -0.000609 0.000217 7 H 0.000005 0.005711 -0.008557 0.000481 0.000185 -0.001168 8 H -0.000744 -0.008560 0.005121 -0.000184 0.000036 0.000631 9 C 0.001379 0.009817 -0.000066 0.000309 0.000310 -0.000440 10 H -0.001953 -0.000828 0.001799 0.000033 -0.000205 0.000200 11 H 0.001905 -0.004023 0.000447 0.000041 0.000059 -0.000031 12 C 0.004636 -0.013864 0.000745 -0.000415 0.000179 0.000431 13 H -0.001814 0.004664 -0.000048 -0.000026 -0.000094 0.000052 14 H 0.004664 0.004524 -0.003845 -0.000236 0.000340 -0.000198 15 C -0.000048 -0.003845 0.024969 0.000584 -0.004361 0.004864 16 H -0.000026 -0.000236 0.000584 -0.000916 -0.000039 0.001208 17 H -0.000094 0.000340 -0.004361 -0.000039 0.001370 -0.000935 18 H 0.000052 -0.000198 0.004864 0.001208 -0.000935 -0.000450 19 O 0.000191 0.008168 -0.009197 0.000297 0.000408 -0.001980 20 H -0.000020 -0.002314 0.002314 0.000041 -0.000047 0.000304 21 O -0.000029 0.003100 0.001023 0.000031 -0.000014 0.000016 22 O 0.001103 -0.008433 -0.001637 0.000016 -0.000110 -0.000037 19 20 21 22 1 H -0.001523 0.000746 0.000242 -0.001050 2 C -0.001000 -0.000238 -0.000581 -0.000461 3 H 0.001123 -0.000236 -0.000132 0.000414 4 H -0.000019 0.000027 0.000024 -0.000123 5 C 0.004284 0.001295 0.001041 0.002722 6 C 0.000762 -0.000311 -0.000831 -0.002235 7 H 0.000148 -0.000895 -0.005392 0.002150 8 H -0.000925 0.001037 0.012782 -0.012751 9 C 0.000232 -0.001090 -0.005875 0.002470 10 H -0.000158 0.000146 0.000643 -0.000735 11 H -0.000328 0.000028 0.004422 -0.000727 12 C -0.003991 0.001855 -0.025221 0.026328 13 H 0.000191 -0.000020 -0.000029 0.001103 14 H 0.008168 -0.002314 0.003100 -0.008433 15 C -0.009197 0.002314 0.001023 -0.001637 16 H 0.000297 0.000041 0.000031 0.000016 17 H 0.000408 -0.000047 -0.000014 -0.000110 18 H -0.001980 0.000304 0.000016 -0.000037 19 O 0.005021 -0.003488 -0.001568 0.000421 20 H -0.003488 0.001113 -0.000407 -0.001391 21 O -0.001568 -0.000407 0.477107 -0.150899 22 O 0.000421 -0.001391 -0.150899 0.829279 Mulliken charges and spin densities: 1 2 1 H 0.256393 0.000647 2 C -1.696056 -0.001006 3 H 0.264695 0.000042 4 H 0.252930 -0.000069 5 C 2.367560 0.005397 6 C -0.615674 0.002045 7 H 0.324885 0.001744 8 H 0.388162 -0.003609 9 C -0.597880 0.012520 10 H 0.209256 0.001644 11 H 0.199106 0.000822 12 C -0.099462 -0.007384 13 H 0.222321 0.005926 14 H 0.342999 -0.008061 15 C -1.408669 0.000264 16 H 0.289563 0.000103 17 H 0.312729 -0.000040 18 H 0.231387 -0.000129 19 O -0.957044 -0.003123 20 H 0.263117 -0.001528 21 O -0.230357 0.309481 22 O -0.319962 0.684314 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.922037 -0.000386 5 C 2.367560 0.005397 6 C 0.097373 0.000180 9 C -0.189517 0.014986 12 C 0.465858 -0.009519 15 C -0.574990 0.000198 19 O -0.693927 -0.004651 21 O -0.230357 0.309481 22 O -0.319962 0.684314 Electronic spatial extent (au): = 1391.9543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5351 Y= 2.5272 Z= 0.9892 Tot= 2.7661 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0923 YY= -55.3903 ZZ= -57.6904 XY= -4.0889 XZ= 3.4138 YZ= -0.8036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0347 YY= 1.6674 ZZ= -0.6327 XY= -4.0889 XZ= 3.4138 YZ= -0.8036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0879 YYY= -5.0364 ZZZ= 0.5465 XYY= -5.5443 XXY= 10.1393 XXZ= -5.7990 XZZ= -8.8153 YZZ= 0.4932 YYZ= -1.9273 XYZ= -0.4959 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1147.4817 YYYY= -418.0437 ZZZZ= -255.8039 XXXY= -19.6023 XXXZ= 5.4121 YYYX= -0.8741 YYYZ= 3.4294 ZZZX= 2.0579 ZZZY= 3.0897 XXYY= -263.3704 XXZZ= -224.2114 YYZZ= -110.3521 XXYZ= 4.5165 YYXZ= 3.2339 ZZXY= 6.6717 N-N= 5.042952292082D+02 E-N=-2.088596927977D+03 KE= 4.590172231798D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00430 0.00153 0.00143 2 C(13) -0.00004 -0.04632 -0.01653 -0.01545 3 H(1) 0.00000 0.00962 0.00343 0.00321 4 H(1) 0.00000 -0.01342 -0.00479 -0.00447 5 C(13) 0.00003 0.03069 0.01095 0.01024 6 C(13) 0.00051 0.56808 0.20271 0.18949 7 H(1) 0.00085 3.78562 1.35080 1.26275 8 H(1) 0.00062 2.76672 0.98723 0.92288 9 C(13) 0.01185 13.32179 4.75354 4.44367 10 H(1) 0.00089 3.99198 1.42444 1.33158 11 H(1) -0.00017 -0.73944 -0.26385 -0.24665 12 C(13) -0.00997 -11.20446 -3.99803 -3.73741 13 H(1) 0.00115 5.15177 1.83828 1.71844 14 H(1) 0.00198 8.84518 3.15618 2.95043 15 C(13) -0.00009 -0.09903 -0.03534 -0.03303 16 H(1) -0.00001 -0.03663 -0.01307 -0.01222 17 H(1) 0.00001 0.06238 0.02226 0.02081 18 H(1) -0.00001 -0.05288 -0.01887 -0.01764 19 O(17) -0.00069 0.41622 0.14852 0.13884 20 H(1) 0.00010 0.46323 0.16529 0.15452 21 O(17) 0.04324 -26.21374 -9.35371 -8.74396 22 O(17) 0.03953 -23.96274 -8.55050 -7.99311 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003651 -0.001846 -0.001806 2 Atom 0.002984 -0.001528 -0.001457 3 Atom 0.001768 -0.000939 -0.000830 4 Atom 0.002026 -0.000989 -0.001037 5 Atom 0.004758 -0.002000 -0.002758 6 Atom 0.005969 -0.000265 -0.005705 7 Atom 0.001500 -0.000815 -0.000685 8 Atom 0.006079 -0.004359 -0.001720 9 Atom 0.009476 0.000204 -0.009681 10 Atom -0.000827 0.003388 -0.002560 11 Atom -0.003579 0.004376 -0.000796 12 Atom -0.001332 0.008712 -0.007381 13 Atom -0.008649 0.013263 -0.004614 14 Atom -0.003740 0.002844 0.000896 15 Atom 0.001540 -0.000448 -0.001092 16 Atom 0.001143 -0.000297 -0.000847 17 Atom 0.001081 -0.000089 -0.000992 18 Atom 0.001254 -0.000590 -0.000664 19 Atom 0.001816 -0.000890 -0.000926 20 Atom 0.014548 -0.009827 -0.004721 21 Atom -0.198119 -0.801547 0.999667 22 Atom -0.299924 -1.424404 1.724328 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001128 0.001476 -0.000246 2 Atom -0.000005 0.000630 -0.000040 3 Atom 0.000217 0.000786 0.000088 4 Atom -0.000215 -0.000094 0.000024 5 Atom 0.002118 -0.000186 -0.000105 6 Atom 0.007788 0.003232 0.002218 7 Atom 0.002175 0.002230 0.001434 8 Atom 0.005371 0.010073 0.003482 9 Atom 0.018392 0.012686 0.008982 10 Atom 0.003988 -0.000220 -0.001142 11 Atom 0.003615 0.001530 0.005919 12 Atom 0.008985 0.000144 -0.007163 13 Atom -0.000563 0.000109 -0.007309 14 Atom 0.006904 -0.007963 -0.011382 15 Atom 0.001243 -0.000462 -0.000375 16 Atom 0.001010 0.000001 0.000013 17 Atom 0.001585 -0.000828 -0.000534 18 Atom 0.000676 -0.000603 -0.000187 19 Atom -0.000304 -0.002063 -0.001631 20 Atom -0.000409 -0.010048 0.000250 21 Atom 0.204925 1.094724 0.251392 22 Atom 0.303427 1.927705 0.481283 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0022 -1.169 -0.417 -0.390 -0.2859 -0.2830 0.9155 1 H(1) Bbb -0.0021 -1.095 -0.391 -0.365 0.1025 0.9409 0.3228 Bcc 0.0042 2.264 0.808 0.755 0.9528 -0.1862 0.2400 Baa -0.0016 -0.212 -0.075 -0.071 -0.1057 0.6289 0.7703 2 C(13) Bbb -0.0015 -0.201 -0.072 -0.067 0.0884 0.7775 -0.6226 Bcc 0.0031 0.412 0.147 0.138 0.9905 -0.0023 0.1378 Baa -0.0011 -0.563 -0.201 -0.188 -0.2405 -0.2579 0.9358 3 H(1) Bbb -0.0009 -0.507 -0.181 -0.169 -0.1429 0.9630 0.2287 Bcc 0.0020 1.070 0.382 0.357 0.9601 0.0788 0.2684 Baa -0.0010 -0.559 -0.199 -0.186 0.0013 -0.3839 0.9234 4 H(1) Bbb -0.0010 -0.532 -0.190 -0.178 0.0775 0.9206 0.3827 Bcc 0.0020 1.091 0.389 0.364 0.9970 -0.0710 -0.0309 Baa -0.0028 -0.373 -0.133 -0.124 -0.0544 0.2781 0.9590 5 C(13) Bbb -0.0026 -0.348 -0.124 -0.116 -0.2722 0.9199 -0.2822 Bcc 0.0054 0.721 0.257 0.240 0.9607 0.2764 -0.0256 Baa -0.0066 -0.881 -0.314 -0.294 -0.1646 -0.1402 0.9763 6 C(13) Bbb -0.0055 -0.743 -0.265 -0.248 -0.5649 0.8249 0.0232 Bcc 0.0121 1.624 0.580 0.542 0.8086 0.5477 0.2150 Baa -0.0022 -1.168 -0.417 -0.389 -0.1031 0.7918 -0.6020 7 H(1) Bbb -0.0020 -1.092 -0.390 -0.364 0.6516 -0.4036 -0.6423 Bcc 0.0042 2.259 0.806 0.754 0.7515 0.4585 0.4743 Baa -0.0086 -4.607 -1.644 -1.537 -0.5805 0.0685 0.8114 8 H(1) Bbb -0.0065 -3.443 -1.229 -1.148 -0.2170 0.9474 -0.2352 Bcc 0.0151 8.050 2.872 2.685 0.7848 0.3126 0.5351 Baa -0.0160 -2.148 -0.766 -0.716 -0.4749 0.0521 0.8785 9 C(13) Bbb -0.0139 -1.865 -0.665 -0.622 -0.4795 0.8217 -0.3080 Bcc 0.0299 4.012 1.432 1.338 0.7379 0.5675 0.3653 Baa -0.0034 -1.837 -0.656 -0.613 0.7268 -0.5026 -0.4682 10 H(1) Bbb -0.0025 -1.328 -0.474 -0.443 0.4633 -0.1446 0.8743 Bcc 0.0059 3.165 1.129 1.056 0.5071 0.8524 -0.1277 Baa -0.0054 -2.866 -1.023 -0.956 0.6946 -0.5437 0.4711 11 H(1) Bbb -0.0040 -2.150 -0.767 -0.717 -0.6602 -0.2215 0.7177 Bcc 0.0094 5.016 1.790 1.673 0.2859 0.8095 0.5128 Baa -0.0116 -1.561 -0.557 -0.521 -0.4114 0.4590 0.7874 12 C(13) Bbb -0.0040 -0.539 -0.192 -0.180 0.7929 -0.2459 0.5576 Bcc 0.0156 2.100 0.749 0.700 0.4496 0.8537 -0.2627 Baa -0.0087 -4.624 -1.650 -1.543 0.9979 0.0419 0.0488 13 H(1) Bbb -0.0072 -3.851 -1.374 -1.284 -0.0600 0.3340 0.9406 Bcc 0.0159 8.475 3.024 2.827 -0.0231 0.9416 -0.3359 Baa -0.0103 -5.497 -1.961 -1.833 0.5159 0.3896 0.7629 14 H(1) Bbb -0.0080 -4.259 -1.520 -1.421 0.7408 -0.6501 -0.1689 Bcc 0.0183 9.756 3.481 3.254 0.4301 0.6524 -0.6240 Baa -0.0013 -0.171 -0.061 -0.057 -0.0924 0.5238 0.8468 15 C(13) Bbb -0.0010 -0.129 -0.046 -0.043 -0.4569 0.7333 -0.5035 Bcc 0.0022 0.300 0.107 0.100 0.8847 0.4335 -0.1716 Baa -0.0009 -0.454 -0.162 -0.151 0.1453 -0.2875 0.9467 16 H(1) Bbb -0.0008 -0.434 -0.155 -0.145 -0.4345 0.8411 0.3221 Bcc 0.0017 0.888 0.317 0.296 0.8889 0.4581 0.0027 Baa -0.0013 -0.686 -0.245 -0.229 0.4105 -0.1422 0.9007 17 H(1) Bbb -0.0012 -0.630 -0.225 -0.210 -0.4543 0.8245 0.3373 Bcc 0.0025 1.316 0.470 0.439 0.7906 0.5476 -0.2739 Baa -0.0008 -0.448 -0.160 -0.149 0.3373 -0.2304 0.9128 18 H(1) Bbb -0.0008 -0.431 -0.154 -0.144 -0.2122 0.9260 0.3121 Bcc 0.0016 0.879 0.314 0.293 0.9172 0.2990 -0.2635 Baa -0.0032 0.228 0.081 0.076 0.3425 0.5787 0.7402 19 O(17) Bbb 0.0002 -0.012 -0.004 -0.004 -0.4021 0.8023 -0.4412 Bcc 0.0030 -0.217 -0.077 -0.072 0.8491 0.1465 -0.5075 Baa -0.0098 -5.251 -1.874 -1.751 -0.0176 0.9964 -0.0833 20 H(1) Bbb -0.0090 -4.803 -1.714 -1.602 0.3923 0.0836 0.9160 Bcc 0.0188 10.053 3.587 3.353 0.9197 -0.0165 -0.3923 Baa -0.8927 64.595 23.049 21.547 -0.6657 0.6858 0.2940 21 O(17) Bbb -0.7972 57.686 20.584 19.242 0.5467 0.7165 -0.4333 Bcc 1.6899 -122.281 -43.633 -40.789 0.5078 0.1277 0.8519 Baa -1.5013 108.631 38.762 36.236 -0.3049 0.9515 0.0402 22 O(17) Bbb -1.4619 105.784 37.746 35.286 0.8023 0.2794 -0.5276 Bcc 2.9632 -214.416 -76.509 -71.521 0.5132 0.1286 0.8486 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001013665 0.002679729 -0.001285643 2 6 -0.001087257 0.001089217 -0.000523675 3 1 -0.001890722 -0.000722903 -0.002514987 4 1 -0.002163660 0.001495981 0.001731360 5 6 -0.002914908 -0.001830073 -0.003873332 6 6 0.000160489 0.000289268 -0.001135316 7 1 -0.001352555 -0.001399625 -0.002642680 8 1 0.001345577 0.002052488 -0.001727682 9 6 0.000282787 -0.000931246 -0.001130661 10 1 -0.001029122 -0.002782024 0.001301470 11 1 0.001714124 -0.001499990 -0.002669895 12 6 -0.001557081 -0.005015803 0.003963503 13 1 0.002708882 -0.001972068 0.000650061 14 1 -0.000684987 0.001101515 0.002536228 15 6 -0.000972604 -0.001235353 0.000993878 16 1 -0.001832606 -0.001826863 -0.001781285 17 1 0.001036293 -0.002117683 0.001682156 18 1 -0.002110469 0.000673874 0.002177451 19 8 -0.001080655 -0.001182224 0.008873774 20 1 0.005637670 0.005723220 -0.001613960 21 8 0.012828604 -0.012017150 -0.005013873 22 8 -0.008051465 0.019427714 0.002003109 ------------------------------------------------------------------- Cartesian Forces: Max 0.019427714 RMS 0.004136277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021084193 RMS 0.003168939 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00244 0.00259 0.00341 0.00382 Eigenvalues --- 0.00792 0.01154 0.02923 0.03096 0.04388 Eigenvalues --- 0.04625 0.04687 0.04841 0.05425 0.05450 Eigenvalues --- 0.05460 0.05591 0.05666 0.05795 0.06504 Eigenvalues --- 0.09052 0.09211 0.11689 0.12704 0.12829 Eigenvalues --- 0.13801 0.15830 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16610 Eigenvalues --- 0.21981 0.21992 0.22101 0.25000 0.27713 Eigenvalues --- 0.28566 0.28669 0.29229 0.29512 0.33949 Eigenvalues --- 0.33968 0.33969 0.34014 0.34123 0.34124 Eigenvalues --- 0.34234 0.34347 0.34348 0.34381 0.34384 Eigenvalues --- 0.34850 0.35975 0.39493 0.53242 0.60904 RFO step: Lambda=-2.85498232D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03986164 RMS(Int)= 0.00027713 Iteration 2 RMS(Cart)= 0.00042121 RMS(Int)= 0.00001354 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07123 -0.00306 0.00000 -0.00889 -0.00889 2.06234 R2 2.07121 -0.00316 0.00000 -0.00918 -0.00918 2.06203 R3 2.06748 -0.00311 0.00000 -0.00897 -0.00897 2.05851 R4 2.90699 -0.00665 0.00000 -0.02296 -0.02296 2.88403 R5 2.92771 -0.00775 0.00000 -0.02767 -0.02767 2.90004 R6 2.89528 -0.00666 0.00000 -0.02255 -0.02255 2.87272 R7 2.72248 -0.00969 0.00000 -0.02435 -0.02435 2.69813 R8 2.07383 -0.00326 0.00000 -0.00952 -0.00952 2.06431 R9 2.07416 -0.00295 0.00000 -0.00860 -0.00860 2.06556 R10 2.90918 -0.00724 0.00000 -0.02509 -0.02509 2.88409 R11 2.07384 -0.00321 0.00000 -0.00938 -0.00938 2.06446 R12 2.07307 -0.00350 0.00000 -0.01020 -0.01020 2.06287 R13 2.88948 -0.00676 0.00000 -0.02269 -0.02269 2.86679 R14 2.06692 -0.00338 0.00000 -0.00974 -0.00974 2.05717 R15 2.05919 -0.00280 0.00000 -0.00798 -0.00798 2.05121 R16 2.77421 -0.00927 0.00000 -0.02557 -0.02557 2.74863 R17 2.06938 -0.00309 0.00000 -0.00894 -0.00894 2.06044 R18 2.06687 -0.00280 0.00000 -0.00809 -0.00809 2.05878 R19 2.06747 -0.00307 0.00000 -0.00885 -0.00885 2.05861 R20 1.83429 -0.00809 0.00000 -0.01510 -0.01510 1.81918 R21 2.50232 -0.02108 0.00000 -0.03446 -0.03446 2.46786 A1 1.88529 0.00070 0.00000 0.00373 0.00371 1.88900 A2 1.88652 0.00066 0.00000 0.00482 0.00482 1.89133 A3 1.93161 -0.00073 0.00000 -0.00444 -0.00445 1.92716 A4 1.89483 0.00057 0.00000 0.00333 0.00332 1.89815 A5 1.94676 -0.00072 0.00000 -0.00481 -0.00482 1.94194 A6 1.91730 -0.00039 0.00000 -0.00210 -0.00210 1.91520 A7 1.90341 -0.00026 0.00000 -0.00388 -0.00388 1.89953 A8 1.92185 0.00042 0.00000 0.00243 0.00241 1.92426 A9 1.90421 0.00006 0.00000 0.00310 0.00309 1.90730 A10 1.96057 -0.00048 0.00000 -0.00523 -0.00523 1.95534 A11 1.93748 0.00011 0.00000 0.00021 0.00022 1.93770 A12 1.83505 0.00019 0.00000 0.00390 0.00389 1.83894 A13 1.87771 0.00076 0.00000 0.00383 0.00385 1.88157 A14 1.89161 0.00047 0.00000 -0.00233 -0.00237 1.88924 A15 2.06182 -0.00274 0.00000 -0.01421 -0.01423 2.04759 A16 1.84278 -0.00018 0.00000 0.00628 0.00626 1.84904 A17 1.87613 0.00091 0.00000 0.00604 0.00604 1.88218 A18 1.90179 0.00100 0.00000 0.00270 0.00262 1.90441 A19 1.92886 0.00077 0.00000 0.00185 0.00183 1.93069 A20 1.89045 0.00072 0.00000 0.00211 0.00211 1.89256 A21 2.04278 -0.00307 0.00000 -0.01559 -0.01560 2.02718 A22 1.85119 -0.00027 0.00000 0.00552 0.00550 1.85669 A23 1.85555 0.00098 0.00000 0.00316 0.00313 1.85868 A24 1.88558 0.00108 0.00000 0.00493 0.00492 1.89050 A25 1.93419 0.00007 0.00000 0.00131 0.00132 1.93552 A26 1.97273 -0.00031 0.00000 -0.00532 -0.00533 1.96740 A27 1.94322 -0.00119 0.00000 -0.00555 -0.00556 1.93766 A28 1.93211 0.00012 0.00000 0.00201 0.00201 1.93412 A29 1.79580 0.00086 0.00000 0.00829 0.00829 1.80409 A30 1.87712 0.00056 0.00000 0.00042 0.00038 1.87751 A31 1.93684 -0.00061 0.00000 -0.00419 -0.00420 1.93264 A32 1.94407 -0.00079 0.00000 -0.00500 -0.00501 1.93905 A33 1.91445 -0.00036 0.00000 -0.00160 -0.00160 1.91285 A34 1.89719 0.00062 0.00000 0.00272 0.00270 1.89989 A35 1.89293 0.00053 0.00000 0.00356 0.00356 1.89648 A36 1.87667 0.00068 0.00000 0.00506 0.00506 1.88173 A37 1.90209 -0.00219 0.00000 -0.01344 -0.01344 1.88865 A38 1.97016 -0.00337 0.00000 -0.01331 -0.01331 1.95685 D1 1.02390 0.00012 0.00000 0.00411 0.00412 1.02802 D2 -3.10056 -0.00038 0.00000 -0.00343 -0.00343 -3.10399 D3 -1.09499 0.00011 0.00000 0.00434 0.00435 -1.09064 D4 -1.07557 0.00021 0.00000 0.00562 0.00562 -1.06995 D5 1.08315 -0.00029 0.00000 -0.00193 -0.00193 1.08122 D6 3.08872 0.00020 0.00000 0.00585 0.00585 3.09457 D7 3.10574 0.00023 0.00000 0.00597 0.00597 3.11171 D8 -1.01872 -0.00027 0.00000 -0.00157 -0.00158 -1.02030 D9 0.98685 0.00022 0.00000 0.00620 0.00620 0.99305 D10 1.07427 0.00016 0.00000 -0.00212 -0.00212 1.07215 D11 -0.91053 -0.00024 0.00000 -0.01020 -0.01017 -0.92070 D12 -3.08298 0.00008 0.00000 -0.00091 -0.00092 -3.08390 D13 -1.06132 0.00014 0.00000 0.00102 0.00101 -1.06031 D14 -3.04612 -0.00027 0.00000 -0.00706 -0.00704 -3.05316 D15 1.06462 0.00006 0.00000 0.00223 0.00221 1.06682 D16 -3.11038 0.00014 0.00000 -0.00066 -0.00066 -3.11104 D17 1.18801 -0.00027 0.00000 -0.00873 -0.00871 1.17929 D18 -0.98445 0.00006 0.00000 0.00055 0.00054 -0.98391 D19 -1.08100 0.00017 0.00000 0.00126 0.00126 -1.07974 D20 3.08584 0.00033 0.00000 0.00413 0.00413 3.08996 D21 1.01025 0.00021 0.00000 0.00200 0.00200 1.01225 D22 1.04411 -0.00020 0.00000 -0.00556 -0.00556 1.03856 D23 -1.07224 -0.00004 0.00000 -0.00269 -0.00269 -1.07493 D24 3.13536 -0.00016 0.00000 -0.00482 -0.00482 3.13054 D25 -3.12997 -0.00021 0.00000 -0.00574 -0.00574 -3.13571 D26 1.03687 -0.00005 0.00000 -0.00287 -0.00288 1.03399 D27 -1.03872 -0.00017 0.00000 -0.00500 -0.00500 -1.04372 D28 1.30428 0.00005 0.00000 0.02004 0.02003 1.32431 D29 -0.79378 0.00027 0.00000 0.02271 0.02271 -0.77107 D30 -2.91799 0.00067 0.00000 0.02649 0.02649 -2.89150 D31 -0.94664 0.00006 0.00000 -0.01378 -0.01378 -0.96041 D32 -2.96758 -0.00046 0.00000 -0.02264 -0.02263 -2.99021 D33 1.18014 -0.00029 0.00000 -0.01978 -0.01977 1.16037 D34 1.18010 -0.00009 0.00000 -0.01368 -0.01370 1.16640 D35 -0.84084 -0.00061 0.00000 -0.02254 -0.02255 -0.86340 D36 -2.97630 -0.00044 0.00000 -0.01968 -0.01969 -2.99600 D37 -3.11405 0.00067 0.00000 -0.00189 -0.00188 -3.11593 D38 1.14819 0.00015 0.00000 -0.01075 -0.01074 1.13745 D39 -0.98727 0.00031 0.00000 -0.00788 -0.00788 -0.99515 D40 3.06357 0.00005 0.00000 -0.00826 -0.00826 3.05530 D41 -1.03915 0.00003 0.00000 -0.00860 -0.00862 -1.04777 D42 1.07598 -0.00034 0.00000 -0.01592 -0.01591 1.06006 D43 -1.05515 -0.00027 0.00000 -0.01412 -0.01413 -1.06928 D44 1.12532 -0.00029 0.00000 -0.01447 -0.01449 1.11084 D45 -3.04274 -0.00066 0.00000 -0.02179 -0.02178 -3.06452 D46 0.92559 0.00040 0.00000 -0.00399 -0.00398 0.92162 D47 3.10606 0.00037 0.00000 -0.00433 -0.00433 3.10173 D48 -1.06200 0.00001 0.00000 -0.01165 -0.01163 -1.07363 D49 -1.52804 0.00038 0.00000 0.01602 0.01601 -1.51203 D50 2.68268 0.00038 0.00000 0.01238 0.01239 2.69507 D51 0.64204 -0.00039 0.00000 0.00603 0.00602 0.64806 Item Value Threshold Converged? Maximum Force 0.021084 0.000450 NO RMS Force 0.003169 0.000300 NO Maximum Displacement 0.215499 0.001800 NO RMS Displacement 0.039725 0.001200 NO Predicted change in Energy=-1.447996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.676036 -1.945940 1.047534 2 6 0 2.253781 -1.109684 0.650150 3 1 0 2.806782 -0.654920 1.473591 4 1 0 2.965424 -1.498937 -0.076942 5 6 0 1.331170 -0.097257 -0.022865 6 6 0 0.311171 0.405217 1.007776 7 1 0 0.863394 0.896209 1.812313 8 1 0 -0.172460 -0.463335 1.462162 9 6 0 -0.760847 1.374444 0.517218 10 1 0 -0.303860 2.241362 0.034413 11 1 0 -1.304281 1.755600 1.383848 12 6 0 -1.768447 0.813791 -0.468595 13 1 0 -2.540688 1.547229 -0.693941 14 1 0 -1.305153 0.449042 -1.379926 15 6 0 2.144358 1.039211 -0.621291 16 1 0 2.689901 1.574583 0.156265 17 1 0 1.503571 1.743676 -1.150483 18 1 0 2.861188 0.638242 -1.336910 19 8 0 0.677322 -0.718300 -1.129827 20 1 0 -0.016714 -1.290531 -0.786896 21 8 0 -2.513329 -0.289559 0.117391 22 8 0 -1.898164 -1.431930 -0.031032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091342 0.000000 3 H 1.768289 1.091181 0.000000 4 H 1.768270 1.089319 1.772479 0.000000 5 C 2.163865 1.526161 2.174349 2.153698 0.000000 6 C 2.718892 2.489288 2.751172 3.442016 1.534633 7 H 3.053372 2.703221 2.509479 3.704663 2.138613 8 H 2.405613 2.638897 2.985418 3.645220 2.144813 9 C 4.152660 3.908522 4.214373 4.742830 2.614217 10 H 4.741297 4.260302 4.487290 4.968949 2.854075 11 H 4.764115 4.626875 4.766498 5.563838 3.515327 12 C 4.666822 4.596702 5.182848 5.283147 3.261336 13 H 5.745931 5.643820 6.176009 6.322743 4.259808 14 H 4.529457 4.383702 5.125358 4.871367 3.015005 15 C 3.451873 2.499257 2.774421 2.722620 1.520180 16 H 3.770459 2.763949 2.592236 3.094644 2.161779 17 H 4.298172 3.456408 3.786473 3.715379 2.165705 18 H 3.710546 2.715253 3.094211 2.483127 2.146772 19 O 2.691733 2.409714 3.363986 2.636925 1.427787 20 H 2.580716 2.693131 3.672319 3.072558 1.955617 21 O 4.599950 4.866392 5.502395 5.614009 3.851860 22 O 3.768609 4.219774 5.000415 4.864266 3.494284 6 7 8 9 10 6 C 0.000000 7 H 1.092384 0.000000 8 H 1.093045 1.744694 0.000000 9 C 1.526195 2.131699 2.148615 0.000000 10 H 2.167286 2.516515 3.061228 1.092467 0.000000 11 H 2.138843 2.370855 2.492152 1.091626 1.748651 12 C 2.582909 3.483665 2.811769 1.517042 2.106179 13 H 3.511856 4.277022 3.781488 2.159768 2.452697 14 H 2.883669 3.884964 3.192630 2.179861 2.493061 15 C 2.533058 2.753860 3.459201 3.138280 2.805154 16 H 2.784034 2.557110 3.748545 3.475342 3.069535 17 H 2.805597 3.147409 3.808660 2.836397 2.217764 18 H 3.471951 3.738359 4.272154 4.135084 3.803689 19 O 2.442479 3.361167 2.739624 3.026659 3.328329 20 H 2.490767 3.508890 2.401411 3.058846 3.637481 21 O 3.041924 3.959932 2.705231 2.449482 3.360684 22 O 3.055387 4.055163 2.479084 3.077304 4.004892 11 12 13 14 15 11 H 0.000000 12 C 2.129318 0.000000 13 H 2.426794 1.088608 0.000000 14 H 3.057048 1.085453 1.789731 0.000000 15 C 4.053013 3.922267 4.713069 3.580915 0.000000 16 H 4.182490 4.565756 5.299308 4.425741 1.090337 17 H 3.782461 3.469259 4.074684 3.101234 1.089460 18 H 5.099230 4.713631 5.515427 4.170856 1.089372 19 O 4.045428 2.960797 3.959571 2.314183 2.345133 20 H 3.955866 2.756458 3.798943 2.244520 3.182036 21 O 2.692282 1.454514 2.008183 2.060869 4.899523 22 O 3.537644 2.291626 3.118922 2.389400 4.774613 16 17 18 19 20 16 H 0.000000 17 H 1.773009 0.000000 18 H 1.770775 1.760643 0.000000 19 O 3.310864 2.597006 2.579217 0.000000 20 H 4.052677 3.413191 3.507848 0.962670 0.000000 21 O 5.527218 4.677289 5.644576 3.452481 2.837740 22 O 5.488583 4.786381 5.351856 2.889592 2.032530 21 22 21 O 0.000000 22 O 1.305936 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.672390 -1.939553 1.046294 2 6 0 2.246495 -1.102844 0.644613 3 1 0 2.801526 -0.644654 1.464783 4 1 0 2.956302 -1.492119 -0.084259 5 6 0 1.318755 -0.094402 -0.027332 6 6 0 0.301482 0.408076 1.005999 7 1 0 0.855572 0.902444 1.807178 8 1 0 -0.178210 -0.460551 1.464397 9 6 0 -0.774851 1.373398 0.517193 10 1 0 -0.321909 2.240256 0.030482 11 1 0 -1.315893 1.755344 1.384971 12 6 0 -1.784838 0.807781 -0.463328 13 1 0 -2.559782 1.538723 -0.687501 14 1 0 -1.324150 0.441930 -1.375539 15 6 0 2.126771 1.042608 -0.631706 16 1 0 2.673964 1.581272 0.142409 17 1 0 1.482179 1.744152 -1.160157 18 1 0 2.841838 0.641658 -1.349097 19 8 0 0.662200 -0.719825 -1.130219 20 1 0 -0.029068 -1.292936 -0.783194 21 8 0 -2.524680 -0.295970 0.128259 22 8 0 -1.907225 -1.437164 -0.019715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6089692 1.0935994 0.9614977 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 511.6706146845 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 = 511.6547645444 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r001-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000812 -0.001668 -0.002926 Ang= 0.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.047386176 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000091910 -0.000043605 -0.000034846 2 6 0.000759879 -0.000296395 0.000165253 3 1 0.000098067 -0.000150669 0.000041486 4 1 0.000142199 -0.000188750 0.000172958 5 6 -0.000483834 -0.000853392 -0.002986951 6 6 -0.000145051 0.000578690 0.001028937 7 1 -0.000033043 -0.000293948 0.000024137 8 1 0.000199897 0.000317021 0.000528506 9 6 0.000071241 0.000784975 0.000288194 10 1 -0.000056114 -0.000030783 0.000427420 11 1 -0.000139478 0.000357472 -0.000128424 12 6 -0.003428635 -0.000334315 0.000631296 13 1 0.000081254 0.000321073 -0.000189710 14 1 -0.000380394 0.000881768 -0.000020008 15 6 0.000718522 0.000685183 0.000329329 16 1 0.000141509 0.000242887 -0.000168279 17 1 0.000297768 -0.000019882 -0.000134953 18 1 0.000067753 0.000217434 -0.000043787 19 8 0.003288248 -0.000643809 0.001370690 20 1 -0.000572029 -0.000113975 -0.000939196 21 8 0.004452073 -0.003161521 -0.002243151 22 8 -0.005171743 0.001744543 0.001881100 ------------------------------------------------------------------- Cartesian Forces: Max 0.005171743 RMS 0.001296190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009739445 RMS 0.001818595 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.00D-03 DEPred=-1.45D-03 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D-01 3.6025D-01 Trust test= 6.92D-01 RLast= 1.20D-01 DXMaxT set to 3.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00257 0.00260 0.00341 0.00397 Eigenvalues --- 0.00798 0.01145 0.03045 0.03185 0.04357 Eigenvalues --- 0.04662 0.04752 0.05044 0.05461 0.05474 Eigenvalues --- 0.05513 0.05623 0.05692 0.05810 0.06526 Eigenvalues --- 0.08892 0.09057 0.11615 0.12526 0.12723 Eigenvalues --- 0.13772 0.15539 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16145 0.16570 Eigenvalues --- 0.21312 0.21999 0.22101 0.23956 0.27884 Eigenvalues --- 0.28574 0.28992 0.29374 0.31930 0.33954 Eigenvalues --- 0.33968 0.33992 0.34065 0.34123 0.34192 Eigenvalues --- 0.34277 0.34347 0.34366 0.34381 0.34792 Eigenvalues --- 0.35273 0.38440 0.45666 0.53037 0.55762 RFO step: Lambda=-2.30023125D-03 EMin= 2.29967184D-03 Quartic linear search produced a step of -0.23675. Iteration 1 RMS(Cart)= 0.13038053 RMS(Int)= 0.00571332 Iteration 2 RMS(Cart)= 0.00847947 RMS(Int)= 0.00005195 Iteration 3 RMS(Cart)= 0.00004195 RMS(Int)= 0.00004616 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06234 -0.00003 0.00211 -0.00990 -0.00779 2.05454 R2 2.06203 0.00002 0.00217 -0.01012 -0.00794 2.05409 R3 2.05851 0.00005 0.00212 -0.00982 -0.00769 2.05082 R4 2.88403 0.00126 0.00544 -0.02205 -0.01662 2.86741 R5 2.90004 0.00491 0.00655 -0.01706 -0.01051 2.88952 R6 2.87272 0.00150 0.00534 -0.02102 -0.01568 2.85704 R7 2.69813 -0.00125 0.00577 -0.02934 -0.02357 2.67456 R8 2.06431 -0.00013 0.00225 -0.01083 -0.00857 2.05573 R9 2.06556 -0.00012 0.00204 -0.00979 -0.00775 2.05780 R10 2.88409 0.00336 0.00594 -0.01876 -0.01283 2.87127 R11 2.06446 -0.00024 0.00222 -0.01091 -0.00869 2.05577 R12 2.06287 0.00009 0.00241 -0.01107 -0.00865 2.05422 R13 2.86679 0.00311 0.00537 -0.01702 -0.01165 2.85514 R14 2.05717 0.00020 0.00231 -0.01033 -0.00803 2.04915 R15 2.05121 -0.00044 0.00189 -0.00980 -0.00791 2.04330 R16 2.74863 0.00130 0.00605 -0.02550 -0.01944 2.72919 R17 2.06044 0.00007 0.00212 -0.00973 -0.00761 2.05282 R18 2.05878 -0.00012 0.00192 -0.00922 -0.00730 2.05148 R19 2.05861 -0.00001 0.00210 -0.00980 -0.00771 2.05091 R20 1.81918 0.00015 0.00358 -0.01645 -0.01287 1.80631 R21 2.46786 -0.00418 0.00816 -0.04327 -0.03511 2.43275 A1 1.88900 -0.00012 -0.00088 0.00347 0.00258 1.89158 A2 1.89133 -0.00021 -0.00114 0.00424 0.00310 1.89443 A3 1.92716 0.00001 0.00105 -0.00506 -0.00401 1.92315 A4 1.89815 -0.00025 -0.00079 0.00275 0.00196 1.90011 A5 1.94194 0.00019 0.00114 -0.00441 -0.00327 1.93867 A6 1.91520 0.00035 0.00050 -0.00060 -0.00011 1.91510 A7 1.89953 -0.00061 0.00092 -0.00920 -0.00835 1.89118 A8 1.92426 0.00040 -0.00057 -0.00337 -0.00402 1.92024 A9 1.90730 -0.00084 -0.00073 -0.00117 -0.00187 1.90543 A10 1.95534 -0.00065 0.00124 -0.00965 -0.00851 1.94683 A11 1.93770 0.00213 -0.00005 0.02008 0.02006 1.95776 A12 1.83894 -0.00042 -0.00092 0.00393 0.00303 1.84198 A13 1.88157 -0.00296 -0.00091 -0.01916 -0.02004 1.86153 A14 1.88924 -0.00041 0.00056 0.01127 0.01165 1.90090 A15 2.04759 0.00566 0.00337 0.00640 0.00962 2.05720 A16 1.84904 0.00058 -0.00148 -0.00002 -0.00139 1.84765 A17 1.88218 -0.00152 -0.00143 -0.00815 -0.00957 1.87261 A18 1.90441 -0.00177 -0.00062 0.00858 0.00775 1.91216 A19 1.93069 -0.00311 -0.00043 -0.00785 -0.00838 1.92231 A20 1.89256 -0.00105 -0.00050 -0.00016 -0.00062 1.89194 A21 2.02718 0.00737 0.00369 0.01113 0.01482 2.04199 A22 1.85669 0.00087 -0.00130 -0.00078 -0.00207 1.85462 A23 1.85868 -0.00096 -0.00074 0.00815 0.00742 1.86609 A24 1.89050 -0.00360 -0.00116 -0.01148 -0.01262 1.87788 A25 1.93552 -0.00129 -0.00031 -0.01210 -0.01243 1.92309 A26 1.96740 0.00003 0.00126 0.00114 0.00228 1.96968 A27 1.93766 0.00257 0.00132 0.00494 0.00619 1.94385 A28 1.93412 0.00000 -0.00048 -0.00371 -0.00419 1.92993 A29 1.80409 -0.00164 -0.00196 -0.00551 -0.00746 1.79663 A30 1.87751 0.00029 -0.00009 0.01561 0.01544 1.89295 A31 1.93264 0.00038 0.00100 -0.00266 -0.00166 1.93098 A32 1.93905 0.00024 0.00119 -0.00449 -0.00330 1.93575 A33 1.91285 0.00018 0.00038 -0.00111 -0.00073 1.91212 A34 1.89989 -0.00027 -0.00064 0.00208 0.00144 1.90133 A35 1.89648 -0.00027 -0.00084 0.00274 0.00190 1.89838 A36 1.88173 -0.00029 -0.00120 0.00376 0.00257 1.88429 A37 1.88865 0.00190 0.00318 -0.00591 -0.00273 1.88592 A38 1.95685 0.00974 0.00315 0.01509 0.01824 1.97510 D1 1.02802 0.00091 -0.00098 0.01775 0.01677 1.04479 D2 -3.10399 -0.00005 0.00081 -0.00260 -0.00178 -3.10577 D3 -1.09064 -0.00081 -0.00103 -0.00043 -0.00145 -1.09209 D4 -1.06995 0.00092 -0.00133 0.01966 0.01832 -1.05163 D5 1.08122 -0.00003 0.00046 -0.00069 -0.00024 1.08098 D6 3.09457 -0.00080 -0.00138 0.00148 0.00010 3.09467 D7 3.11171 0.00088 -0.00141 0.01946 0.01804 3.12975 D8 -1.02030 -0.00008 0.00037 -0.00089 -0.00052 -1.02081 D9 0.99305 -0.00084 -0.00147 0.00128 -0.00018 0.99287 D10 1.07215 -0.00025 0.00050 -0.00338 -0.00287 1.06928 D11 -0.92070 0.00077 0.00241 0.00069 0.00318 -0.91751 D12 -3.08390 -0.00070 0.00022 -0.02518 -0.02497 -3.10886 D13 -1.06031 0.00009 -0.00024 0.01359 0.01330 -1.04701 D14 -3.05316 0.00111 0.00167 0.01766 0.01936 -3.03380 D15 1.06682 -0.00036 -0.00052 -0.00821 -0.00879 1.05803 D16 -3.11104 -0.00036 0.00016 0.00168 0.00182 -3.10923 D17 1.17929 0.00067 0.00206 0.00575 0.00787 1.18717 D18 -0.98391 -0.00081 -0.00013 -0.02011 -0.02028 -1.00418 D19 -1.07974 -0.00004 -0.00030 -0.00276 -0.00307 -1.08280 D20 3.08996 -0.00012 -0.00098 -0.00057 -0.00155 3.08841 D21 1.01225 -0.00003 -0.00047 -0.00173 -0.00222 1.01004 D22 1.03856 -0.00098 0.00132 -0.02339 -0.02206 1.01650 D23 -1.07493 -0.00106 0.00064 -0.02120 -0.02054 -1.09547 D24 3.13054 -0.00097 0.00114 -0.02236 -0.02121 3.10934 D25 -3.13571 0.00098 0.00136 -0.00189 -0.00053 -3.13624 D26 1.03399 0.00090 0.00068 0.00030 0.00098 1.03497 D27 -1.04372 0.00099 0.00118 -0.00086 0.00032 -1.04341 D28 1.32431 0.00026 -0.00474 0.04133 0.03661 1.36093 D29 -0.77107 0.00022 -0.00538 0.04093 0.03558 -0.73548 D30 -2.89150 0.00008 -0.00627 0.03895 0.03262 -2.85888 D31 -0.96041 0.00110 0.00326 0.14275 0.14607 -0.81435 D32 -2.99021 0.00239 0.00536 0.14816 0.15355 -2.83667 D33 1.16037 0.00278 0.00468 0.15559 0.16027 1.32065 D34 1.16640 -0.00009 0.00324 0.11526 0.11854 1.28494 D35 -0.86340 0.00120 0.00534 0.12067 0.12602 -0.73738 D36 -2.99600 0.00159 0.00466 0.12810 0.13275 -2.86325 D37 -3.11593 -0.00113 0.00045 0.11533 0.11577 -3.00016 D38 1.13745 0.00017 0.00254 0.12074 0.12325 1.26070 D39 -0.99515 0.00055 0.00186 0.12817 0.12998 -0.86517 D40 3.05530 0.00084 0.00196 0.06818 0.07007 3.12538 D41 -1.04777 -0.00014 0.00204 0.05474 0.05673 -0.99104 D42 1.06006 0.00209 0.00377 0.07919 0.08292 1.14298 D43 -1.06928 0.00106 0.00334 0.07193 0.07531 -0.99396 D44 1.11084 0.00007 0.00343 0.05850 0.06197 1.17280 D45 -3.06452 0.00231 0.00516 0.08295 0.08816 -2.97636 D46 0.92162 -0.00011 0.00094 0.06964 0.07058 0.99220 D47 3.10173 -0.00109 0.00103 0.05621 0.05724 -3.12422 D48 -1.07363 0.00114 0.00275 0.08066 0.08343 -0.99020 D49 -1.51203 -0.00146 -0.00379 -0.02692 -0.03078 -1.54280 D50 2.69507 -0.00025 -0.00293 -0.01194 -0.01490 2.68017 D51 0.64806 0.00042 -0.00143 -0.01182 -0.01316 0.63490 Item Value Threshold Converged? Maximum Force 0.009739 0.000450 NO RMS Force 0.001819 0.000300 NO Maximum Displacement 0.621051 0.001800 NO RMS Displacement 0.129603 0.001200 NO Predicted change in Energy=-1.601848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.707668 -1.955694 0.970260 2 6 0 2.284604 -1.096779 0.636415 3 1 0 2.768802 -0.651780 1.501892 4 1 0 3.047638 -1.440927 -0.054311 5 6 0 1.379635 -0.095718 -0.057352 6 6 0 0.308549 0.354756 0.936580 7 1 0 0.831110 0.828979 1.764502 8 1 0 -0.176497 -0.525452 1.355819 9 6 0 -0.746619 1.333137 0.448735 10 1 0 -0.277521 2.147693 -0.098902 11 1 0 -1.223465 1.783881 1.315406 12 6 0 -1.838375 0.779311 -0.436754 13 1 0 -2.536410 1.564381 -0.705550 14 1 0 -1.454199 0.292686 -1.322609 15 6 0 2.193453 1.073244 -0.564317 16 1 0 2.669159 1.595213 0.261103 17 1 0 1.568163 1.772974 -1.110125 18 1 0 2.962879 0.714260 -1.240318 19 8 0 0.819757 -0.696242 -1.210185 20 1 0 0.107807 -1.269073 -0.929731 21 8 0 -2.669172 -0.161400 0.277824 22 8 0 -2.226810 -1.369237 0.225570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087218 0.000000 3 H 1.763188 1.086978 0.000000 4 H 1.763591 1.085248 1.766995 0.000000 5 C 2.150140 1.517367 2.161072 2.142856 0.000000 6 C 2.701268 2.470191 2.717634 3.421835 1.529070 7 H 3.025488 2.663412 2.452807 3.656987 2.115443 8 H 2.396733 2.626970 2.951624 3.636154 2.145524 9 C 4.136656 3.889476 4.172196 4.727036 2.611265 10 H 4.682079 4.199020 4.436178 4.892532 2.789406 11 H 4.763936 4.589746 4.680322 5.524295 3.491917 12 C 4.694077 4.655143 5.199274 5.380413 3.356368 13 H 5.762939 5.667876 6.158689 6.374762 4.302499 14 H 4.506647 4.443764 5.167549 4.988039 3.127675 15 C 3.430070 2.481746 2.752445 2.703848 1.511882 16 H 3.746507 2.745098 2.568748 3.075855 2.150241 17 H 4.272053 3.434993 3.760798 3.692256 2.153111 18 H 3.686579 2.694819 3.069763 2.461429 2.135915 19 O 2.670010 2.390845 3.340077 2.618026 1.415315 20 H 2.577008 2.687181 3.657149 3.072215 1.937873 21 O 4.780762 5.054049 5.595567 5.867659 4.063188 22 O 4.047050 4.538268 5.205755 5.282355 3.835146 6 7 8 9 10 6 C 0.000000 7 H 1.087847 0.000000 8 H 1.088943 1.736887 0.000000 9 C 1.519408 2.115336 2.145272 0.000000 10 H 2.151819 2.537783 3.045015 1.087869 0.000000 11 H 2.129078 2.309719 2.535900 1.087047 1.739953 12 C 2.583714 3.460368 2.770841 1.510876 2.103063 13 H 3.500511 4.240539 3.766408 2.142242 2.410572 14 H 2.866195 3.878209 3.078287 2.172756 2.514574 15 C 2.514315 2.709067 3.443750 3.120552 2.734368 16 H 2.750906 2.495145 3.713944 3.430951 3.019563 17 H 2.790515 3.114138 3.795719 2.825193 2.137647 18 H 3.451608 3.685993 4.258227 4.122654 3.722600 19 O 2.444286 3.342932 2.757910 3.053511 3.244523 20 H 2.481982 3.490541 2.420235 3.066220 3.537377 21 O 3.093089 3.929763 2.740079 2.441119 3.345717 22 O 3.147338 4.068334 2.488618 3.089271 4.034080 11 12 13 14 15 11 H 0.000000 12 C 2.111241 0.000000 13 H 2.419973 1.084361 0.000000 14 H 3.039083 1.081265 1.780211 0.000000 15 C 3.964050 4.044540 4.757391 3.806527 0.000000 16 H 4.037285 4.633633 5.294650 4.605084 1.086308 17 H 3.698176 3.611826 4.129735 3.372102 1.085596 18 H 5.020088 4.868468 5.590247 4.437913 1.085293 19 O 4.087098 3.137055 4.077858 2.482236 2.331366 20 H 4.016646 2.868192 3.882087 2.243503 3.157514 21 O 2.636430 1.444224 1.990721 2.060034 5.087108 22 O 3.483762 2.281626 3.093372 2.399120 5.111591 16 17 18 19 20 16 H 0.000000 17 H 1.767500 0.000000 18 H 1.765394 1.755864 0.000000 19 O 3.291769 2.582083 2.565813 0.000000 20 H 4.022778 3.379235 3.490202 0.955857 0.000000 21 O 5.619941 4.860371 5.898434 3.830516 3.224397 22 O 5.723613 5.104840 5.781233 3.434514 2.606758 21 22 21 O 0.000000 22 O 1.287356 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.673568 -2.061471 0.835128 2 6 0 2.267861 -1.181552 0.601458 3 1 0 2.719132 -0.818578 1.521310 4 1 0 3.056287 -1.470224 -0.086158 5 6 0 1.396675 -0.115579 -0.036616 6 6 0 0.288801 0.255010 0.949960 7 1 0 0.780062 0.650063 1.836530 8 1 0 -0.217223 -0.654421 1.270385 9 6 0 -0.740860 1.281586 0.508893 10 1 0 -0.245944 2.137049 0.054248 11 1 0 -1.249863 1.658491 1.392368 12 6 0 -1.798941 0.817226 -0.464545 13 1 0 -2.481565 1.628898 -0.690491 14 1 0 -1.381945 0.407068 -1.373951 15 6 0 2.236209 1.086346 -0.405865 16 1 0 2.680999 1.529586 0.480570 17 1 0 1.636974 1.836739 -0.912171 18 1 0 3.030352 0.781547 -1.079880 19 8 0 0.880549 -0.607549 -1.259194 20 1 0 0.154966 -1.196640 -1.058780 21 8 0 -2.662620 -0.175448 0.130804 22 8 0 -2.224714 -1.377795 -0.010212 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7133544 0.9920888 0.8905882 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 506.0583780004 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 506.0427065231 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r001-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999194 -0.036457 0.011495 0.012262 Ang= -4.60 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045328846 A.U. after 16 cycles NFock= 16 Conv=0.55D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000766374 -0.002541175 0.001118848 2 6 0.001825205 -0.001762680 0.001148239 3 1 0.001559554 0.000336609 0.002213426 4 1 0.002197978 -0.001400429 -0.001290186 5 6 0.001654983 0.001958950 0.002947560 6 6 -0.000623310 0.000636178 0.001699795 7 1 0.001163685 0.000384503 0.002793399 8 1 -0.001092970 -0.002347544 0.000943995 9 6 0.000175717 0.001338859 0.000737423 10 1 0.000199480 0.002376354 -0.001212326 11 1 -0.001435771 0.001910538 0.002293660 12 6 -0.001698154 0.001360229 0.000511711 13 1 -0.001266964 0.002565970 -0.002462902 14 1 0.000202727 -0.001997645 -0.003134430 15 6 0.001413115 0.002258756 -0.000973234 16 1 0.001519894 0.001576689 0.001480259 17 1 -0.000359138 0.001844814 -0.001676011 18 1 0.002143989 -0.000210429 -0.001898154 19 8 -0.004923490 0.000046704 -0.005788954 20 1 -0.002783610 -0.005370410 0.000386172 21 8 -0.005939141 0.010374221 0.002286371 22 8 0.006832596 -0.013339062 -0.002124661 ------------------------------------------------------------------- Cartesian Forces: Max 0.013339062 RMS 0.003071804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014948912 RMS 0.002748380 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.06D-03 DEPred=-1.60D-03 R=-1.28D+00 Trust test=-1.28D+00 RLast= 4.76D-01 DXMaxT set to 1.80D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.79563. Iteration 1 RMS(Cart)= 0.10090648 RMS(Int)= 0.00341071 Iteration 2 RMS(Cart)= 0.00565530 RMS(Int)= 0.00001354 Iteration 3 RMS(Cart)= 0.00002017 RMS(Int)= 0.00000781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05454 0.00276 0.00620 0.00000 0.00620 2.06074 R2 2.05409 0.00260 0.00632 0.00000 0.00632 2.06041 R3 2.05082 0.00281 0.00612 0.00000 0.00612 2.05694 R4 2.86741 0.00787 0.01322 0.00000 0.01322 2.88063 R5 2.88952 0.00491 0.00837 0.00000 0.00837 2.89789 R6 2.85704 0.00780 0.01248 0.00000 0.01248 2.86952 R7 2.67456 0.00971 0.01875 0.00000 0.01875 2.69331 R8 2.05573 0.00285 0.00682 0.00000 0.00682 2.06255 R9 2.05780 0.00275 0.00617 0.00000 0.00617 2.06397 R10 2.87127 0.00599 0.01020 0.00000 0.01020 2.88147 R11 2.05577 0.00248 0.00691 0.00000 0.00691 2.06269 R12 2.05422 0.00325 0.00689 0.00000 0.00689 2.06111 R13 2.85514 0.00462 0.00927 0.00000 0.00927 2.86441 R14 2.04915 0.00328 0.00639 0.00000 0.00639 2.05553 R15 2.04330 0.00354 0.00630 0.00000 0.00630 2.04959 R16 2.72919 0.00150 0.01547 0.00000 0.01547 2.74466 R17 2.05282 0.00255 0.00606 0.00000 0.00606 2.05888 R18 2.05148 0.00224 0.00581 0.00000 0.00581 2.05729 R19 2.05091 0.00277 0.00613 0.00000 0.00613 2.05704 R20 1.80631 0.00541 0.01024 0.00000 0.01024 1.81655 R21 2.43275 0.01495 0.02794 0.00000 0.02794 2.46069 A1 1.89158 -0.00085 -0.00206 0.00000 -0.00205 1.88953 A2 1.89443 -0.00083 -0.00246 0.00000 -0.00246 1.89197 A3 1.92315 0.00084 0.00319 0.00000 0.00319 1.92634 A4 1.90011 -0.00079 -0.00156 0.00000 -0.00156 1.89855 A5 1.93867 0.00088 0.00260 0.00000 0.00260 1.94127 A6 1.91510 0.00068 0.00008 0.00000 0.00008 1.91518 A7 1.89118 0.00136 0.00665 0.00000 0.00666 1.89784 A8 1.92024 -0.00149 0.00320 0.00000 0.00321 1.92346 A9 1.90543 0.00024 0.00148 0.00000 0.00148 1.90691 A10 1.94683 0.00123 0.00677 0.00000 0.00679 1.95362 A11 1.95776 -0.00282 -0.01596 0.00000 -0.01596 1.94179 A12 1.84198 0.00141 -0.00241 0.00000 -0.00242 1.83956 A13 1.86153 0.00189 0.01594 0.00000 0.01594 1.87746 A14 1.90090 -0.00147 -0.00927 0.00000 -0.00924 1.89165 A15 2.05720 -0.00082 -0.00765 0.00000 -0.00763 2.04958 A16 1.84765 -0.00040 0.00111 0.00000 0.00109 1.84874 A17 1.87261 -0.00001 0.00762 0.00000 0.00761 1.88022 A18 1.91216 0.00088 -0.00617 0.00000 -0.00613 1.90603 A19 1.92231 0.00264 0.00667 0.00000 0.00668 1.92899 A20 1.89194 -0.00021 0.00049 0.00000 0.00049 1.89243 A21 2.04199 -0.00280 -0.01179 0.00000 -0.01179 2.03021 A22 1.85462 -0.00072 0.00165 0.00000 0.00165 1.85627 A23 1.86609 -0.00109 -0.00590 0.00000 -0.00590 1.86019 A24 1.87788 0.00232 0.01004 0.00000 0.01004 1.88791 A25 1.92309 0.00041 0.00989 0.00000 0.00989 1.93298 A26 1.96968 0.00084 -0.00182 0.00000 -0.00180 1.96788 A27 1.94385 -0.00065 -0.00493 0.00000 -0.00491 1.93893 A28 1.92993 -0.00095 0.00333 0.00000 0.00333 1.93326 A29 1.79663 0.00247 0.00594 0.00000 0.00593 1.80257 A30 1.89295 -0.00205 -0.01228 0.00000 -0.01227 1.88068 A31 1.93098 0.00063 0.00132 0.00000 0.00132 1.93230 A32 1.93575 0.00125 0.00263 0.00000 0.00263 1.93838 A33 1.91212 0.00060 0.00058 0.00000 0.00058 1.91270 A34 1.90133 -0.00076 -0.00115 0.00000 -0.00115 1.90018 A35 1.89838 -0.00073 -0.00151 0.00000 -0.00151 1.89687 A36 1.88429 -0.00107 -0.00204 0.00000 -0.00204 1.88225 A37 1.88592 0.00264 0.00217 0.00000 0.00217 1.88809 A38 1.97510 -0.00575 -0.01451 0.00000 -0.01451 1.96058 D1 1.04479 -0.00127 -0.01334 0.00000 -0.01334 1.03145 D2 -3.10577 0.00018 0.00142 0.00000 0.00142 -3.10435 D3 -1.09209 0.00118 0.00115 0.00000 0.00115 -1.09094 D4 -1.05163 -0.00133 -0.01458 0.00000 -0.01457 -1.06621 D5 1.08098 0.00013 0.00019 0.00000 0.00019 1.08117 D6 3.09467 0.00113 -0.00008 0.00000 -0.00008 3.09459 D7 3.12975 -0.00135 -0.01435 0.00000 -0.01435 3.11540 D8 -1.02081 0.00010 0.00041 0.00000 0.00041 -1.02040 D9 0.99287 0.00110 0.00015 0.00000 0.00015 0.99301 D10 1.06928 -0.00079 0.00229 0.00000 0.00229 1.07157 D11 -0.91751 -0.00058 -0.00253 0.00000 -0.00255 -0.92006 D12 -3.10886 0.00016 0.01986 0.00000 0.01986 -3.08900 D13 -1.04701 -0.00061 -0.01058 0.00000 -0.01057 -1.05758 D14 -3.03380 -0.00040 -0.01540 0.00000 -0.01541 -3.04921 D15 1.05803 0.00034 0.00700 0.00000 0.00701 1.06504 D16 -3.10923 -0.00134 -0.00144 0.00000 -0.00144 -3.11067 D17 1.18717 -0.00114 -0.00626 0.00000 -0.00627 1.18089 D18 -1.00418 -0.00039 0.01613 0.00000 0.01614 -0.98805 D19 -1.08280 -0.00030 0.00244 0.00000 0.00244 -1.08036 D20 3.08841 -0.00059 0.00124 0.00000 0.00124 3.08965 D21 1.01004 -0.00043 0.00176 0.00000 0.00176 1.01180 D22 1.01650 0.00122 0.01755 0.00000 0.01755 1.03405 D23 -1.09547 0.00092 0.01635 0.00000 0.01634 -1.07913 D24 3.10934 0.00108 0.01687 0.00000 0.01687 3.12621 D25 -3.13624 -0.00061 0.00042 0.00000 0.00043 -3.13582 D26 1.03497 -0.00091 -0.00078 0.00000 -0.00078 1.03419 D27 -1.04341 -0.00075 -0.00025 0.00000 -0.00025 -1.04366 D28 1.36093 -0.00102 -0.02913 0.00000 -0.02914 1.33179 D29 -0.73548 -0.00109 -0.02831 0.00000 -0.02832 -0.76380 D30 -2.85888 -0.00188 -0.02595 0.00000 -0.02594 -2.88482 D31 -0.81435 -0.00189 -0.11622 0.00000 -0.11623 -0.93057 D32 -2.83667 -0.00235 -0.12217 0.00000 -0.12217 -2.95884 D33 1.32065 -0.00328 -0.12752 0.00000 -0.12752 1.19312 D34 1.28494 0.00005 -0.09431 0.00000 -0.09432 1.19062 D35 -0.73738 -0.00042 -0.10026 0.00000 -0.10026 -0.83764 D36 -2.86325 -0.00134 -0.10562 0.00000 -0.10561 -2.96887 D37 -3.00016 0.00002 -0.09211 0.00000 -0.09211 -3.09227 D38 1.26070 -0.00044 -0.09806 0.00000 -0.09805 1.16264 D39 -0.86517 -0.00136 -0.10341 0.00000 -0.10340 -0.96858 D40 3.12538 -0.00022 -0.05575 0.00000 -0.05574 3.06963 D41 -0.99104 -0.00053 -0.04514 0.00000 -0.04513 -1.03617 D42 1.14298 -0.00309 -0.06597 0.00000 -0.06597 1.07701 D43 -0.99396 0.00041 -0.05992 0.00000 -0.05993 -1.05389 D44 1.17280 0.00010 -0.04930 0.00000 -0.04931 1.12350 D45 -2.97636 -0.00246 -0.07014 0.00000 -0.07015 -3.04651 D46 0.99220 0.00015 -0.05616 0.00000 -0.05616 0.93604 D47 -3.12422 -0.00016 -0.04554 0.00000 -0.04554 3.11343 D48 -0.99020 -0.00272 -0.06638 0.00000 -0.06638 -1.05658 D49 -1.54280 0.00062 0.02449 0.00000 0.02450 -1.51831 D50 2.68017 -0.00095 0.01186 0.00000 0.01186 2.69203 D51 0.63490 -0.00021 0.01047 0.00000 0.01046 0.64536 Item Value Threshold Converged? Maximum Force 0.014949 0.000450 NO RMS Force 0.002748 0.000300 NO Maximum Displacement 0.488274 0.001800 NO RMS Displacement 0.102892 0.001200 NO Predicted change in Energy=-6.757480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.682225 -1.947872 1.031775 2 6 0 2.260283 -1.106888 0.647350 3 1 0 2.799485 -0.653965 1.479770 4 1 0 2.982657 -1.487011 -0.072711 5 6 0 1.341278 -0.096717 -0.029901 6 6 0 0.310692 0.395247 0.993561 7 1 0 0.856973 0.882749 1.803004 8 1 0 -0.173487 -0.475667 1.440769 9 6 0 -0.757620 1.366604 0.503442 10 1 0 -0.297465 2.223005 0.007189 11 1 0 -1.287672 1.762421 1.370609 12 6 0 -1.783038 0.806662 -0.462258 13 1 0 -2.540059 1.552088 -0.695580 14 1 0 -1.335280 0.416176 -1.369664 15 6 0 2.155270 1.046554 -0.609680 16 1 0 2.686841 1.579379 0.178082 17 1 0 1.517623 1.750075 -1.142284 18 1 0 2.883096 0.654093 -1.317607 19 8 0 0.706394 -0.713763 -1.146808 20 1 0 0.008302 -1.286136 -0.816486 21 8 0 -2.547917 -0.265023 0.150887 22 8 0 -1.968427 -1.423796 0.020497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090499 0.000000 3 H 1.767248 1.090322 0.000000 4 H 1.767315 1.088487 1.771359 0.000000 5 C 2.161059 1.524364 2.171635 2.151482 0.000000 6 C 2.715285 2.485393 2.744328 3.437910 1.533496 7 H 3.047663 2.695083 2.497864 3.694942 2.133880 8 H 2.403817 2.636511 2.978570 3.643444 2.144991 9 C 4.149426 3.904691 4.205819 4.739698 2.613644 10 H 4.729182 4.247360 4.476220 4.952757 2.840416 11 H 4.764596 4.619960 4.749284 5.556770 3.511296 12 C 4.672006 4.608834 5.186947 5.303256 3.280911 13 H 5.749883 5.649504 6.173293 6.334388 4.269246 14 H 4.523381 4.395014 5.134273 4.893750 3.036773 15 C 3.447424 2.495689 2.769942 2.718797 1.518484 16 H 3.765574 2.760108 2.587451 3.090817 2.159420 17 H 4.292836 3.452039 3.781236 3.710665 2.163131 18 H 3.705659 2.711090 3.089227 2.478711 2.144553 19 O 2.687284 2.405851 3.359095 2.633053 1.425238 20 H 2.579920 2.691907 3.669215 3.072514 1.951989 21 O 4.637030 4.906526 5.523759 5.668377 3.897031 22 O 3.824212 4.286649 5.045305 4.952364 3.566206 6 7 8 9 10 6 C 0.000000 7 H 1.091457 0.000000 8 H 1.092207 1.743087 0.000000 9 C 1.524808 2.128352 2.147965 0.000000 10 H 2.164136 2.520707 3.058325 1.091528 0.000000 11 H 2.136843 2.358027 2.501073 1.090690 1.746873 12 C 2.583094 3.479491 2.802951 1.515782 2.105548 13 H 3.509737 4.269749 3.778417 2.156188 2.444022 14 H 2.880017 3.884519 3.169177 2.178425 2.497482 15 C 2.529240 2.744714 3.456097 3.134709 2.789350 16 H 2.777276 2.544422 3.741533 3.466330 3.057702 17 H 2.802512 3.140610 3.806040 2.834113 2.199885 18 H 3.467818 3.727690 4.269391 4.132639 3.785833 19 O 2.442880 3.357516 2.743435 3.032258 3.311200 20 H 2.488928 3.505143 2.405225 3.060372 3.617458 21 O 3.052491 3.954762 2.710366 2.447788 3.357896 22 O 3.074110 4.059601 2.477485 3.079874 4.011415 11 12 13 14 15 11 H 0.000000 12 C 2.125621 0.000000 13 H 2.425252 1.087740 0.000000 14 H 3.053480 1.084597 1.787785 0.000000 15 C 4.035823 3.948360 4.723246 3.627519 0.000000 16 H 4.153599 4.581151 5.299483 4.463857 1.089514 17 H 3.766227 3.499546 4.086995 3.157538 1.088670 18 H 5.084310 4.746335 5.532081 4.225401 1.088538 19 O 4.055265 2.996260 3.984613 2.344112 2.342320 20 H 3.969463 2.777441 3.816316 2.238098 3.177056 21 O 2.680759 1.452411 2.004609 2.060727 4.941525 22 O 3.526785 2.289622 3.113746 2.391426 4.848157 16 17 18 19 20 16 H 0.000000 17 H 1.771884 0.000000 18 H 1.769676 1.759668 0.000000 19 O 3.306963 2.593957 2.576477 0.000000 20 H 4.046593 3.406284 3.504291 0.961278 0.000000 21 O 5.550248 4.718212 5.700627 3.532127 2.917659 22 O 5.542149 4.855725 5.444761 3.003567 2.151034 21 22 21 O 0.000000 22 O 1.302139 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.669437 -1.968139 1.004221 2 6 0 2.249934 -1.121378 0.636516 3 1 0 2.784915 -0.682270 1.479001 4 1 0 2.975947 -1.490221 -0.085747 5 6 0 1.335028 -0.099875 -0.029190 6 6 0 0.299246 0.376066 0.996601 7 1 0 0.841445 0.850113 1.816708 8 1 0 -0.187722 -0.501689 1.427094 9 6 0 -0.765978 1.355819 0.516579 10 1 0 -0.302780 2.219868 0.036684 11 1 0 -1.300448 1.737868 1.387202 12 6 0 -1.786510 0.812135 -0.463481 13 1 0 -2.541923 1.561661 -0.688742 14 1 0 -1.334118 0.436112 -1.374689 15 6 0 2.152640 1.052157 -0.586081 16 1 0 2.680267 1.571882 0.213003 17 1 0 1.518172 1.764554 -1.110624 18 1 0 2.884035 0.670779 -1.296383 19 8 0 0.705802 -0.698432 -1.159282 20 1 0 0.005688 -1.275674 -0.841969 21 8 0 -2.555154 -0.268888 0.128189 22 8 0 -1.975532 -1.425729 -0.017834 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6284676 1.0712786 0.9460170 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 510.3441945957 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 = 510.3283713773 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "25-mhhp-r001-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.007503 0.002462 0.003054 Ang= -0.97 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999498 0.028940 -0.009053 -0.009217 Ang= 3.63 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.047616584 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000083550 -0.000537138 0.000216286 2 6 0.000960065 -0.000600092 0.000334159 3 1 0.000407492 -0.000041426 0.000451815 4 1 0.000544529 -0.000456564 -0.000134552 5 6 -0.000015620 -0.000189928 -0.001557343 6 6 -0.000242905 0.000611170 0.001098420 7 1 0.000238903 -0.000116032 0.000565181 8 1 -0.000063945 -0.000219479 0.000605443 9 6 0.000095757 0.000828984 0.000388604 10 1 0.000006606 0.000478445 0.000121805 11 1 -0.000430777 0.000623865 0.000376838 12 6 -0.003185934 -0.000138099 0.000710492 13 1 -0.000196582 0.000804983 -0.000636593 14 1 -0.000210580 0.000406937 -0.000657385 15 6 0.000825679 0.000965857 -0.000002380 16 1 0.000432745 0.000490734 0.000150198 17 1 0.000162329 0.000345646 -0.000450415 18 1 0.000475313 0.000116632 -0.000441504 19 8 0.000637533 -0.000694154 0.000050064 20 1 -0.001049276 -0.001403609 -0.000406645 21 8 0.001969912 -0.000699764 -0.001130639 22 8 -0.001277694 -0.000576968 0.000348153 ------------------------------------------------------------------- Cartesian Forces: Max 0.003185934 RMS 0.000743325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004051028 RMS 0.001060243 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00259 0.00320 0.00341 0.00777 Eigenvalues --- 0.00973 0.01291 0.03153 0.03347 0.04433 Eigenvalues --- 0.04665 0.04742 0.05299 0.05481 0.05517 Eigenvalues --- 0.05626 0.05694 0.05704 0.05985 0.07217 Eigenvalues --- 0.08925 0.09075 0.11626 0.12697 0.13452 Eigenvalues --- 0.13853 0.15967 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.16161 0.16884 Eigenvalues --- 0.21768 0.22085 0.22708 0.27687 0.28554 Eigenvalues --- 0.28933 0.29174 0.29944 0.31265 0.33954 Eigenvalues --- 0.33970 0.33996 0.34062 0.34124 0.34189 Eigenvalues --- 0.34276 0.34347 0.34366 0.34386 0.34782 Eigenvalues --- 0.35315 0.39243 0.48342 0.52543 0.55259 RFO step: Lambda=-6.85520555D-04 EMin= 2.22552032D-03 Quartic linear search produced a step of -0.06229. Iteration 1 RMS(Cart)= 0.07656264 RMS(Int)= 0.00155519 Iteration 2 RMS(Cart)= 0.00230102 RMS(Int)= 0.00002650 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00002647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06074 0.00053 0.00010 -0.00094 -0.00084 2.05990 R2 2.06041 0.00053 0.00010 -0.00103 -0.00093 2.05948 R3 2.05694 0.00061 0.00010 -0.00076 -0.00066 2.05628 R4 2.88063 0.00257 0.00021 0.00261 0.00282 2.88345 R5 2.89789 0.00405 0.00013 0.00804 0.00817 2.90606 R6 2.86952 0.00275 0.00020 0.00317 0.00337 2.87289 R7 2.69331 0.00137 0.00030 -0.00373 -0.00343 2.68988 R8 2.06255 0.00049 0.00011 -0.00127 -0.00116 2.06139 R9 2.06397 0.00045 0.00010 -0.00110 -0.00100 2.06297 R10 2.88147 0.00352 0.00016 0.00585 0.00601 2.88748 R11 2.06269 0.00032 0.00011 -0.00172 -0.00161 2.06108 R12 2.06111 0.00074 0.00011 -0.00071 -0.00060 2.06050 R13 2.86441 0.00291 0.00015 0.00416 0.00431 2.86872 R14 2.05553 0.00082 0.00010 -0.00034 -0.00023 2.05530 R15 2.04959 0.00032 0.00010 -0.00134 -0.00124 2.04835 R16 2.74466 0.00025 0.00025 -0.00563 -0.00538 2.73928 R17 2.05888 0.00056 0.00010 -0.00087 -0.00077 2.05811 R18 2.05729 0.00035 0.00009 -0.00127 -0.00118 2.05611 R19 2.05704 0.00056 0.00010 -0.00086 -0.00077 2.05627 R20 1.81655 0.00146 0.00016 -0.00161 -0.00145 1.81511 R21 2.46069 -0.00009 0.00045 -0.01008 -0.00963 2.45105 A1 1.88953 -0.00025 -0.00003 -0.00062 -0.00065 1.88888 A2 1.89197 -0.00034 -0.00004 -0.00100 -0.00104 1.89092 A3 1.92634 0.00017 0.00005 -0.00036 -0.00031 1.92603 A4 1.89855 -0.00036 -0.00002 -0.00102 -0.00104 1.89751 A5 1.94127 0.00031 0.00004 0.00072 0.00076 1.94203 A6 1.91518 0.00044 0.00000 0.00218 0.00219 1.91737 A7 1.89784 0.00002 0.00011 -0.00393 -0.00383 1.89401 A8 1.92346 -0.00024 0.00005 -0.00457 -0.00452 1.91893 A9 1.90691 -0.00055 0.00002 -0.00554 -0.00550 1.90141 A10 1.95362 -0.00003 0.00011 -0.00073 -0.00067 1.95295 A11 1.94179 0.00043 -0.00026 0.00949 0.00922 1.95101 A12 1.83956 0.00035 -0.00004 0.00531 0.00524 1.84480 A13 1.87746 -0.00113 0.00026 -0.01016 -0.00985 1.86761 A14 1.89165 -0.00110 -0.00015 0.00195 0.00166 1.89331 A15 2.04958 0.00372 -0.00012 0.01685 0.01667 2.06624 A16 1.84874 0.00031 0.00002 -0.00618 -0.00616 1.84257 A17 1.88022 -0.00126 0.00012 -0.00843 -0.00824 1.87198 A18 1.90603 -0.00083 -0.00010 0.00342 0.00319 1.90922 A19 1.92899 -0.00089 0.00011 -0.00248 -0.00243 1.92656 A20 1.89243 -0.00102 0.00001 -0.00374 -0.00371 1.88872 A21 2.03021 0.00369 -0.00019 0.01764 0.01743 2.04764 A22 1.85627 0.00034 0.00003 -0.00578 -0.00578 1.85049 A23 1.86019 -0.00114 -0.00009 -0.00036 -0.00050 1.85969 A24 1.88791 -0.00122 0.00016 -0.00728 -0.00711 1.88080 A25 1.93298 -0.00065 0.00016 -0.00663 -0.00649 1.92649 A26 1.96788 0.00011 -0.00003 0.00101 0.00095 1.96883 A27 1.93893 0.00135 -0.00008 0.00771 0.00762 1.94656 A28 1.93326 -0.00026 0.00005 -0.00718 -0.00715 1.92612 A29 1.80257 0.00003 0.00010 0.00272 0.00283 1.80540 A30 1.88068 -0.00058 -0.00020 0.00281 0.00258 1.88326 A31 1.93230 0.00039 0.00002 0.00174 0.00175 1.93405 A32 1.93838 0.00045 0.00004 0.00149 0.00153 1.93990 A33 1.91270 0.00028 0.00001 0.00085 0.00086 1.91356 A34 1.90018 -0.00035 -0.00002 -0.00064 -0.00066 1.89952 A35 1.89687 -0.00036 -0.00002 -0.00143 -0.00145 1.89542 A36 1.88225 -0.00045 -0.00003 -0.00217 -0.00220 1.88005 A37 1.88809 0.00179 0.00003 0.00803 0.00807 1.89616 A38 1.96058 0.00340 -0.00023 0.01413 0.01390 1.97448 D1 1.03145 0.00014 -0.00021 0.00639 0.00618 1.03763 D2 -3.10435 -0.00004 0.00002 -0.00005 -0.00003 -3.10438 D3 -1.09094 -0.00006 0.00002 0.00061 0.00063 -1.09031 D4 -1.06621 0.00015 -0.00023 0.00694 0.00671 -1.05950 D5 1.08117 -0.00003 0.00000 0.00050 0.00050 1.08167 D6 3.09459 -0.00005 0.00000 0.00116 0.00116 3.09575 D7 3.11540 0.00011 -0.00023 0.00631 0.00608 3.12148 D8 -1.02040 -0.00007 0.00001 -0.00013 -0.00013 -1.02053 D9 0.99301 -0.00010 0.00000 0.00052 0.00053 0.99354 D10 1.07157 -0.00049 0.00004 -0.07958 -0.07953 0.99204 D11 -0.92006 0.00027 -0.00004 -0.06822 -0.06824 -0.98830 D12 -3.08900 -0.00048 0.00032 -0.08726 -0.08696 3.10722 D13 -1.05758 -0.00019 -0.00017 -0.07066 -0.07081 -1.12839 D14 -3.04921 0.00057 -0.00025 -0.05929 -0.05952 -3.10873 D15 1.06504 -0.00018 0.00011 -0.07833 -0.07824 0.98679 D16 -3.11067 -0.00089 -0.00002 -0.08312 -0.08313 3.08939 D17 1.18089 -0.00013 -0.00010 -0.07175 -0.07184 1.10905 D18 -0.98805 -0.00088 0.00026 -0.09079 -0.09057 -1.07861 D19 -1.08036 -0.00013 0.00004 -0.00805 -0.00802 -1.08838 D20 3.08965 -0.00025 0.00002 -0.00942 -0.00940 3.08024 D21 1.01180 -0.00015 0.00003 -0.00819 -0.00817 1.00363 D22 1.03405 -0.00028 0.00028 -0.01671 -0.01642 1.01762 D23 -1.07913 -0.00041 0.00026 -0.01807 -0.01781 -1.09694 D24 3.12621 -0.00030 0.00027 -0.01685 -0.01657 3.10964 D25 -3.13582 0.00044 0.00001 -0.00219 -0.00218 -3.13800 D26 1.03419 0.00032 -0.00001 -0.00355 -0.00357 1.03063 D27 -1.04366 0.00042 0.00000 -0.00233 -0.00233 -1.04599 D28 1.33179 -0.00011 -0.00047 -0.00635 -0.00682 1.32497 D29 -0.76380 -0.00005 -0.00045 -0.00381 -0.00424 -0.76804 D30 -2.88482 -0.00047 -0.00042 -0.01158 -0.01203 -2.89685 D31 -0.93057 -0.00024 -0.00186 -0.00849 -0.01031 -0.94088 D32 -2.95884 0.00044 -0.00195 0.00202 0.00009 -2.95875 D33 1.19312 0.00026 -0.00204 0.00217 0.00016 1.19328 D34 1.19062 -0.00017 -0.00151 -0.01704 -0.01855 1.17207 D35 -0.83764 0.00052 -0.00160 -0.00653 -0.00814 -0.84579 D36 -2.96887 0.00034 -0.00169 -0.00638 -0.00808 -2.97694 D37 -3.09227 -0.00089 -0.00147 -0.02702 -0.02852 -3.12079 D38 1.16264 -0.00021 -0.00157 -0.01652 -0.01811 1.14453 D39 -0.96858 -0.00039 -0.00166 -0.01637 -0.01805 -0.98662 D40 3.06963 0.00020 -0.00089 -0.01707 -0.01799 3.05164 D41 -1.03617 -0.00056 -0.00072 -0.03091 -0.03165 -1.06781 D42 1.07701 -0.00025 -0.00106 -0.02100 -0.02206 1.05495 D43 -1.05389 0.00067 -0.00096 -0.00846 -0.00942 -1.06331 D44 1.12350 -0.00008 -0.00079 -0.02230 -0.02307 1.10042 D45 -3.04651 0.00022 -0.00112 -0.01239 -0.01349 -3.06000 D46 0.93604 -0.00008 -0.00090 -0.01873 -0.01963 0.91641 D47 3.11343 -0.00083 -0.00073 -0.03257 -0.03329 3.08014 D48 -1.05658 -0.00053 -0.00106 -0.02266 -0.02370 -1.08028 D49 -1.51831 -0.00055 0.00039 -0.03498 -0.03459 -1.55289 D50 2.69203 -0.00045 0.00019 -0.03244 -0.03226 2.65976 D51 0.64536 0.00007 0.00017 -0.02681 -0.02663 0.61873 Item Value Threshold Converged? Maximum Force 0.004051 0.000450 NO RMS Force 0.001060 0.000300 NO Maximum Displacement 0.304834 0.001800 NO RMS Displacement 0.076860 0.001200 NO Predicted change in Energy=-3.634419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.768928 -1.928318 1.096096 2 6 0 2.309418 -1.078179 0.679746 3 1 0 2.832490 -0.575422 1.492989 4 1 0 3.044720 -1.453715 -0.029021 5 6 0 1.344768 -0.130692 -0.027326 6 6 0 0.303803 0.358012 0.993678 7 1 0 0.854187 0.821918 1.813314 8 1 0 -0.190022 -0.513170 1.428345 9 6 0 -0.751786 1.361376 0.531351 10 1 0 -0.275964 2.230061 0.074675 11 1 0 -1.276752 1.733703 1.411518 12 6 0 -1.794550 0.870212 -0.456533 13 1 0 -2.538090 1.642972 -0.637913 14 1 0 -1.362008 0.535964 -1.392542 15 6 0 2.114108 1.023602 -0.649366 16 1 0 2.620517 1.608740 0.116996 17 1 0 1.452016 1.678994 -1.211454 18 1 0 2.860494 0.635786 -1.339685 19 8 0 0.735777 -0.818136 -1.114838 20 1 0 0.068290 -1.414297 -0.766071 21 8 0 -2.572203 -0.223820 0.090808 22 8 0 -2.047988 -1.387377 -0.140814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090052 0.000000 3 H 1.766074 1.089832 0.000000 4 H 1.766007 1.088139 1.770016 0.000000 5 C 2.161816 1.525854 2.173122 2.154119 0.000000 6 C 2.717423 2.486703 2.741326 3.441060 1.537820 7 H 2.985792 2.648216 2.443123 3.656658 2.129810 8 H 2.439368 2.669614 3.023844 3.670435 2.149615 9 C 4.182705 3.917195 4.186044 4.759434 2.633234 10 H 4.745208 4.242023 4.420954 4.960635 2.865367 11 H 4.773475 4.615495 4.714294 5.559668 3.524005 12 C 4.789656 4.682939 5.224940 5.385345 3.322852 13 H 5.857585 5.713075 6.189115 6.413111 4.312226 14 H 4.697740 4.514333 5.211073 5.023670 3.104011 15 C 3.446683 2.494428 2.768147 2.718082 1.520268 16 H 3.767575 2.762789 2.590145 3.095142 2.161941 17 H 4.293940 3.451634 3.781813 3.707927 2.165323 18 H 3.701240 2.705450 3.080885 2.473417 2.146439 19 O 2.681070 2.400937 3.354978 2.629482 1.423422 20 H 2.573724 2.688125 3.667133 3.066583 1.955193 21 O 4.770884 4.990692 5.594680 5.751246 3.919859 22 O 4.048631 4.444762 5.210341 5.094367 3.619797 6 7 8 9 10 6 C 0.000000 7 H 1.090841 0.000000 8 H 1.091676 1.738112 0.000000 9 C 1.527990 2.124522 2.152696 0.000000 10 H 2.164547 2.506586 3.060249 1.090676 0.000000 11 H 2.136649 2.352380 2.495938 1.090372 1.742153 12 C 2.601644 3.488602 2.835670 1.518063 2.106532 13 H 3.519882 4.264996 3.798921 2.153453 2.443291 14 H 2.915586 3.907787 3.229804 2.180605 2.490418 15 C 2.533734 2.773603 3.462306 3.117937 2.773485 16 H 2.774897 2.572257 3.757827 3.406656 2.962673 17 H 2.815314 3.200187 3.803999 2.827541 2.223446 18 H 3.472522 3.741834 4.276416 4.132290 3.792030 19 O 2.452706 3.358254 2.723580 3.110153 3.424918 20 H 2.508638 3.503073 2.386255 3.171779 3.755889 21 O 3.070035 3.975015 2.747274 2.453741 3.360730 22 O 3.140761 4.137901 2.584287 3.112489 4.033902 11 12 13 14 15 11 H 0.000000 12 C 2.122109 0.000000 13 H 2.408189 1.087616 0.000000 14 H 3.050344 1.083940 1.782723 0.000000 15 C 4.031057 3.916417 4.693261 3.587964 0.000000 16 H 4.108541 4.513001 5.213663 4.392045 1.089104 17 H 3.785386 3.429901 4.031277 3.042703 1.088047 18 H 5.088354 4.743875 5.536391 4.224013 1.088133 19 O 4.116385 3.112305 4.123435 2.512252 2.347011 20 H 4.057208 2.963944 4.019519 2.498346 3.184705 21 O 2.693393 1.449563 2.004273 2.059653 4.905653 22 O 3.570110 2.293604 3.109715 2.395127 4.836785 16 17 18 19 20 16 H 0.000000 17 H 1.770624 0.000000 18 H 1.768092 1.757424 0.000000 19 O 3.310496 2.599613 2.584350 0.000000 20 H 4.053692 3.417822 3.511164 0.960513 0.000000 21 O 5.506660 4.637987 5.683259 3.570648 3.020543 22 O 5.553208 4.774822 5.442764 3.003682 2.206876 21 22 21 O 0.000000 22 O 1.297041 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.827203 -1.841904 1.159955 2 6 0 2.342995 -0.999191 0.699511 3 1 0 2.867193 -0.451408 1.482380 4 1 0 3.075557 -1.389172 -0.004274 5 6 0 1.347729 -0.103057 -0.031667 6 6 0 0.311830 0.406895 0.984083 7 1 0 0.864263 0.916714 1.774550 8 1 0 -0.156586 -0.455082 1.462976 9 6 0 -0.771895 1.367379 0.496473 10 1 0 -0.321751 2.225548 -0.004016 11 1 0 -1.291569 1.765853 1.368292 12 6 0 -1.818463 0.812881 -0.453128 13 1 0 -2.581091 1.561514 -0.655257 14 1 0 -1.392835 0.448133 -1.380881 15 6 0 2.082676 1.039476 -0.714079 16 1 0 2.587744 1.667200 0.018735 17 1 0 1.398316 1.656342 -1.292849 18 1 0 2.826858 0.638247 -1.399091 19 8 0 0.737526 -0.848805 -1.079352 20 1 0 0.088305 -1.443359 -0.695160 21 8 0 -2.564131 -0.272817 0.152243 22 8 0 -2.018499 -1.433993 -0.038206 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6124709 1.0515615 0.9294267 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 507.9887768497 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 = 507.9729601120 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r001-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999622 0.026376 -0.004229 -0.006543 Ang= 3.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.047225110 A.U. after 16 cycles NFock= 16 Conv=0.76D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000265100 -0.000820086 0.000492880 2 6 0.000579951 -0.000094657 0.000832583 3 1 0.000652322 0.000063206 0.000666557 4 1 0.000425768 -0.000410941 -0.000508709 5 6 0.000083649 -0.000062960 -0.000148211 6 6 -0.000141711 0.000619999 -0.000688193 7 1 0.000232906 0.000408424 0.000932960 8 1 -0.000534901 -0.001051272 0.000126799 9 6 -0.000412521 -0.000408197 0.000583289 10 1 0.000343644 0.000783201 -0.000369595 11 1 -0.000198413 0.000360125 0.001094701 12 6 0.001106879 -0.000507897 0.000155107 13 1 -0.000474017 0.000733539 -0.000481495 14 1 0.001093210 -0.001675507 -0.001285993 15 6 -0.000102898 0.000151684 -0.000393140 16 1 0.000352558 0.000538022 0.000554262 17 1 -0.000388197 0.000500942 -0.000599344 18 1 0.000646530 -0.000187952 -0.000525221 19 8 -0.000491694 0.001439330 -0.000549386 20 1 -0.002027473 0.000433723 -0.000868710 21 8 -0.001750656 0.002842785 0.000759510 22 8 0.001270166 -0.003655511 0.000219349 ------------------------------------------------------------------- Cartesian Forces: Max 0.003655511 RMS 0.000911231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006711103 RMS 0.001316811 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 3.91D-04 DEPred=-3.63D-04 R=-1.08D+00 Trust test=-1.08D+00 RLast= 2.58D-01 DXMaxT set to 9.01D-02 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 -0.70805. Iteration 1 RMS(Cart)= 0.05439567 RMS(Int)= 0.00077989 Iteration 2 RMS(Cart)= 0.00114709 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05990 0.00096 0.00060 0.00000 0.00060 2.06050 R2 2.05948 0.00084 0.00066 0.00000 0.00066 2.06014 R3 2.05628 0.00076 0.00047 0.00000 0.00047 2.05675 R4 2.88345 0.00235 -0.00199 0.00000 -0.00199 2.88145 R5 2.90606 -0.00016 -0.00578 0.00000 -0.00578 2.90027 R6 2.87289 0.00141 -0.00239 0.00000 -0.00239 2.87050 R7 2.68988 0.00126 0.00243 0.00000 0.00243 2.69231 R8 2.06139 0.00099 0.00082 0.00000 0.00082 2.06221 R9 2.06297 0.00113 0.00071 0.00000 0.00071 2.06368 R10 2.88748 -0.00188 -0.00426 0.00000 -0.00426 2.88323 R11 2.06108 0.00093 0.00114 0.00000 0.00114 2.06222 R12 2.06050 0.00110 0.00043 0.00000 0.00043 2.06093 R13 2.86872 0.00029 -0.00305 0.00000 -0.00305 2.86567 R14 2.05530 0.00093 0.00017 0.00000 0.00017 2.05546 R15 2.04835 0.00206 0.00088 0.00000 0.00088 2.04923 R16 2.73928 0.00124 0.00381 0.00000 0.00381 2.74309 R17 2.05811 0.00084 0.00055 0.00000 0.00055 2.05866 R18 2.05611 0.00085 0.00083 0.00000 0.00083 2.05694 R19 2.05627 0.00084 0.00054 0.00000 0.00054 2.05682 R20 1.81511 0.00082 0.00102 0.00000 0.00102 1.81613 R21 2.45105 0.00375 0.00682 0.00000 0.00682 2.45787 A1 1.88888 -0.00034 0.00046 0.00000 0.00046 1.88934 A2 1.89092 -0.00017 0.00074 0.00000 0.00074 1.89166 A3 1.92603 0.00025 0.00022 0.00000 0.00022 1.92625 A4 1.89751 -0.00020 0.00074 0.00000 0.00074 1.89825 A5 1.94203 0.00056 -0.00054 0.00000 -0.00054 1.94149 A6 1.91737 -0.00013 -0.00155 0.00000 -0.00155 1.91582 A7 1.89401 -0.00016 0.00271 0.00000 0.00271 1.89672 A8 1.91893 -0.00029 0.00320 0.00000 0.00320 1.92214 A9 1.90141 0.00162 0.00389 0.00000 0.00389 1.90530 A10 1.95295 0.00094 0.00047 0.00000 0.00048 1.95343 A11 1.95101 -0.00128 -0.00653 0.00000 -0.00653 1.94449 A12 1.84480 -0.00081 -0.00371 0.00000 -0.00371 1.84110 A13 1.86761 0.00137 0.00698 0.00000 0.00696 1.87458 A14 1.89331 0.00168 -0.00117 0.00000 -0.00114 1.89217 A15 2.06624 -0.00485 -0.01180 0.00000 -0.01179 2.05445 A16 1.84257 -0.00066 0.00436 0.00000 0.00437 1.84694 A17 1.87198 0.00233 0.00584 0.00000 0.00582 1.87780 A18 1.90922 0.00053 -0.00226 0.00000 -0.00223 1.90699 A19 1.92656 0.00132 0.00172 0.00000 0.00174 1.92830 A20 1.88872 0.00238 0.00263 0.00000 0.00262 1.89134 A21 2.04764 -0.00671 -0.01234 0.00000 -0.01234 2.03530 A22 1.85049 -0.00099 0.00409 0.00000 0.00410 1.85459 A23 1.85969 0.00243 0.00036 0.00000 0.00037 1.86005 A24 1.88080 0.00200 0.00504 0.00000 0.00503 1.88584 A25 1.92649 0.00074 0.00459 0.00000 0.00460 1.93109 A26 1.96883 -0.00007 -0.00067 0.00000 -0.00066 1.96817 A27 1.94656 -0.00151 -0.00540 0.00000 -0.00539 1.94116 A28 1.92612 0.00007 0.00506 0.00000 0.00507 1.93118 A29 1.80540 0.00011 -0.00201 0.00000 -0.00201 1.80339 A30 1.88326 0.00067 -0.00183 0.00000 -0.00182 1.88144 A31 1.93405 0.00004 -0.00124 0.00000 -0.00124 1.93281 A32 1.93990 0.00015 -0.00108 0.00000 -0.00108 1.93882 A33 1.91356 0.00013 -0.00061 0.00000 -0.00061 1.91295 A34 1.89952 -0.00008 0.00047 0.00000 0.00047 1.89999 A35 1.89542 -0.00009 0.00103 0.00000 0.00103 1.89645 A36 1.88005 -0.00016 0.00156 0.00000 0.00156 1.88161 A37 1.89616 0.00203 -0.00571 0.00000 -0.00571 1.89044 A38 1.97448 0.00183 -0.00984 0.00000 -0.00984 1.96464 D1 1.03763 -0.00050 -0.00438 0.00000 -0.00438 1.03325 D2 -3.10438 0.00038 0.00002 0.00000 0.00002 -3.10436 D3 -1.09031 0.00017 -0.00045 0.00000 -0.00045 -1.09075 D4 -1.05950 -0.00060 -0.00475 0.00000 -0.00475 -1.06425 D5 1.08167 0.00028 -0.00035 0.00000 -0.00035 1.08132 D6 3.09575 0.00007 -0.00082 0.00000 -0.00082 3.09493 D7 3.12148 -0.00063 -0.00430 0.00000 -0.00430 3.11718 D8 -1.02053 0.00025 0.00009 0.00000 0.00009 -1.02044 D9 0.99354 0.00004 -0.00037 0.00000 -0.00037 0.99317 D10 0.99204 0.00049 0.05631 0.00000 0.05631 1.04834 D11 -0.98830 -0.00023 0.04832 0.00000 0.04831 -0.93999 D12 3.10722 0.00137 0.06157 0.00000 0.06158 -3.11438 D13 -1.12839 0.00036 0.05014 0.00000 0.05013 -1.07826 D14 -3.10873 -0.00036 0.04214 0.00000 0.04214 -3.06659 D15 0.98679 0.00124 0.05540 0.00000 0.05541 1.04220 D16 3.08939 0.00162 0.05886 0.00000 0.05886 -3.13494 D17 1.10905 0.00089 0.05087 0.00000 0.05086 1.15992 D18 -1.07861 0.00250 0.06413 0.00000 0.06413 -1.01448 D19 -1.08838 0.00031 0.00568 0.00000 0.00568 -1.08270 D20 3.08024 0.00028 0.00666 0.00000 0.00666 3.08690 D21 1.00363 0.00031 0.00578 0.00000 0.00578 1.00942 D22 1.01762 0.00054 0.01163 0.00000 0.01163 1.02925 D23 -1.09694 0.00051 0.01261 0.00000 0.01261 -1.08433 D24 3.10964 0.00054 0.01173 0.00000 0.01173 3.12137 D25 -3.13800 -0.00101 0.00154 0.00000 0.00154 -3.13646 D26 1.03063 -0.00103 0.00252 0.00000 0.00252 1.03315 D27 -1.04599 -0.00100 0.00165 0.00000 0.00165 -1.04434 D28 1.32497 0.00103 0.00483 0.00000 0.00483 1.32980 D29 -0.76804 0.00095 0.00300 0.00000 0.00299 -0.76504 D30 -2.89685 0.00106 0.00852 0.00000 0.00852 -2.88833 D31 -0.94088 0.00033 0.00730 0.00000 0.00730 -0.93359 D32 -2.95875 -0.00056 -0.00007 0.00000 -0.00007 -2.95882 D33 1.19328 -0.00039 -0.00011 0.00000 -0.00012 1.19316 D34 1.17207 0.00071 0.01313 0.00000 0.01314 1.18521 D35 -0.84579 -0.00018 0.00577 0.00000 0.00577 -0.84002 D36 -2.97694 -0.00001 0.00572 0.00000 0.00572 -2.97122 D37 -3.12079 0.00142 0.02019 0.00000 0.02020 -3.10059 D38 1.14453 0.00053 0.01282 0.00000 0.01283 1.15736 D39 -0.98662 0.00071 0.01278 0.00000 0.01278 -0.97384 D40 3.05164 0.00066 0.01274 0.00000 0.01275 3.06439 D41 -1.06781 0.00126 0.02241 0.00000 0.02241 -1.04540 D42 1.05495 0.00097 0.01562 0.00000 0.01562 1.07057 D43 -1.06331 -0.00035 0.00667 0.00000 0.00667 -1.05664 D44 1.10042 0.00025 0.01634 0.00000 0.01634 1.11676 D45 -3.06000 -0.00004 0.00955 0.00000 0.00955 -3.05045 D46 0.91641 0.00061 0.01390 0.00000 0.01390 0.93031 D47 3.08014 0.00121 0.02357 0.00000 0.02357 3.10371 D48 -1.08028 0.00092 0.01678 0.00000 0.01678 -1.06350 D49 -1.55289 0.00074 0.02449 0.00000 0.02449 -1.52840 D50 2.65976 0.00053 0.02285 0.00000 0.02285 2.68261 D51 0.61873 0.00011 0.01886 0.00000 0.01885 0.63758 Item Value Threshold Converged? Maximum Force 0.006711 0.000450 NO RMS Force 0.001317 0.000300 NO Maximum Displacement 0.215790 0.001800 NO RMS Displacement 0.054426 0.001200 NO Predicted change in Energy=-3.233667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.707738 -1.942733 1.050767 2 6 0 2.274890 -1.098814 0.657011 3 1 0 2.809671 -0.631234 1.483974 4 1 0 3.000989 -1.477721 -0.059782 5 6 0 1.342302 -0.106587 -0.029122 6 6 0 0.308757 0.384444 0.993696 7 1 0 0.856351 0.865057 1.806123 8 1 0 -0.178280 -0.486533 1.437284 9 6 0 -0.755840 1.365330 0.511648 10 1 0 -0.291092 2.225481 0.026840 11 1 0 -1.284266 1.754398 1.382737 12 6 0 -1.786611 0.825398 -0.460771 13 1 0 -2.539727 1.579240 -0.679030 14 1 0 -1.343541 0.451012 -1.376992 15 6 0 2.143327 1.040195 -0.621258 16 1 0 2.667871 1.588469 0.160425 17 1 0 1.498330 1.729918 -1.162616 18 1 0 2.876521 0.648878 -1.324079 19 8 0 0.714541 -0.744404 -1.137679 20 1 0 0.025233 -1.323905 -0.802034 21 8 0 -2.555180 -0.253168 0.133433 22 8 0 -1.991829 -1.414508 -0.026623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090368 0.000000 3 H 1.766905 1.090179 0.000000 4 H 1.766933 1.088385 1.770967 0.000000 5 C 2.161280 1.524799 2.172069 2.152252 0.000000 6 C 2.715908 2.485778 2.743456 3.438836 1.534759 7 H 3.029704 2.681324 2.481558 3.683705 2.132689 8 H 2.413913 2.646083 2.991817 3.651221 2.146363 9 C 4.159705 3.908767 4.200543 4.745865 2.619385 10 H 4.734739 4.246447 4.460806 4.955704 2.847745 11 H 4.767711 4.618992 4.739389 5.557955 3.515035 12 C 4.707203 4.631179 5.199002 5.327876 3.293177 13 H 5.782512 5.668996 6.179065 6.358303 4.281886 14 H 4.575404 4.430821 5.158057 4.932545 3.056375 15 C 3.447211 2.495324 2.769421 2.718592 1.519005 16 H 3.766158 2.760892 2.588237 3.092083 2.160156 17 H 4.293166 3.451929 3.781414 3.709875 2.163771 18 H 3.704375 2.709448 3.086798 2.477168 2.145103 19 O 2.685466 2.404414 3.357893 2.632007 1.424708 20 H 2.578108 2.690806 3.668613 3.070785 1.952928 21 O 4.676387 4.931412 5.545135 5.692792 3.903624 22 O 3.889291 4.332656 5.094097 4.993328 3.581493 6 7 8 9 10 6 C 0.000000 7 H 1.091277 0.000000 8 H 1.092052 1.741637 0.000000 9 C 1.525737 2.127228 2.149366 0.000000 10 H 2.164265 2.516589 3.058937 1.091279 0.000000 11 H 2.136784 2.356358 2.499591 1.090597 1.745499 12 C 2.588528 3.482187 2.812562 1.516448 2.105843 13 H 3.512750 4.268418 3.784526 2.155394 2.443817 14 H 2.890446 3.891423 3.187001 2.179067 2.495423 15 C 2.530560 2.753027 3.458085 3.129595 2.784121 16 H 2.776587 2.552106 3.746542 3.448905 3.029701 17 H 2.806254 3.158089 3.805674 2.831496 2.205090 18 H 3.469210 3.731753 4.271544 4.132462 3.787404 19 O 2.445755 3.358042 2.737529 3.055042 3.344790 20 H 2.494692 3.504967 2.399408 3.093190 3.658584 21 O 3.057570 3.960664 2.721055 2.449532 3.358744 22 O 3.093537 4.082585 2.508610 3.089482 4.018069 11 12 13 14 15 11 H 0.000000 12 C 2.124598 0.000000 13 H 2.420279 1.087704 0.000000 14 H 3.052611 1.084405 1.786312 0.000000 15 C 4.034163 3.939074 4.714330 3.616147 0.000000 16 H 4.140164 4.561860 5.274831 4.443972 1.089394 17 H 3.771241 3.478732 4.069701 3.123746 1.088488 18 H 5.085388 4.745656 5.533299 4.225029 1.088420 19 O 4.073296 3.029561 4.024915 2.392069 2.343696 20 H 3.995493 2.831738 3.875875 2.313968 3.179304 21 O 2.684457 1.451579 2.004509 2.060418 4.931361 22 O 3.539620 2.290802 3.112612 2.392474 4.845479 16 17 18 19 20 16 H 0.000000 17 H 1.771517 0.000000 18 H 1.769214 1.759013 0.000000 19 O 3.308000 2.595614 2.578785 0.000000 20 H 4.048677 3.409673 3.506316 0.961055 0.000000 21 O 5.538286 4.695031 5.695736 3.542332 2.946202 22 O 5.546679 4.833125 5.444426 3.001320 2.162870 21 22 21 O 0.000000 22 O 1.300651 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.715692 -1.933694 1.051239 2 6 0 2.277584 -1.086760 0.656416 3 1 0 2.810112 -0.615329 1.482646 4 1 0 3.005458 -1.461959 -0.060527 5 6 0 1.338697 -0.100649 -0.029944 6 6 0 0.302913 0.385107 0.993128 7 1 0 0.848168 0.869635 1.804802 8 1 0 -0.178673 -0.488368 1.437754 9 6 0 -0.767783 1.359266 0.510947 10 1 0 -0.308447 2.221749 0.025125 11 1 0 -1.297949 1.745926 1.382051 12 6 0 -1.795956 0.812424 -0.460360 13 1 0 -2.553664 1.561609 -0.678763 14 1 0 -1.351261 0.439903 -1.376553 15 6 0 2.132537 1.050362 -0.623549 16 1 0 2.654321 1.602387 0.157340 17 1 0 1.483121 1.735799 -1.165067 18 1 0 2.867588 0.662807 -1.326515 19 8 0 0.714020 -0.743100 -1.137566 20 1 0 0.028370 -1.326394 -0.800996 21 8 0 -2.557744 -0.270178 0.135236 22 8 0 -1.987625 -1.428294 -0.024215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6236718 1.0655518 0.9411993 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 509.6558021854 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 = 509.6399704174 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "25-mhhp-r001-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007645 -0.001214 -0.001950 Ang= 0.91 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 -0.018732 0.003015 0.004595 Ang= -2.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.047714241 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000139858 -0.000619657 0.000294398 2 6 0.000850776 -0.000449288 0.000486309 3 1 0.000480470 -0.000013103 0.000517507 4 1 0.000508584 -0.000437552 -0.000243964 5 6 -0.000011822 -0.000172740 -0.001158993 6 6 -0.000216187 0.000613233 0.000538508 7 1 0.000241804 0.000032138 0.000676832 8 1 -0.000170237 -0.000473495 0.000481909 9 6 -0.000046653 0.000463542 0.000453622 10 1 0.000103236 0.000565030 -0.000018581 11 1 -0.000360494 0.000556544 0.000589562 12 6 -0.001842140 -0.000229383 0.000548539 13 1 -0.000280455 0.000780251 -0.000586583 14 1 0.000261772 -0.000306112 -0.000836768 15 6 0.000554246 0.000744734 -0.000112789 16 1 0.000410107 0.000502261 0.000263962 17 1 -0.000007437 0.000391643 -0.000488892 18 1 0.000520831 0.000025000 -0.000467035 19 8 0.000255631 0.000010083 -0.000070167 20 1 -0.001448312 -0.000788927 -0.000594856 21 8 0.000894251 0.000286418 -0.000721157 22 8 -0.000558115 -0.001480621 0.000448637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842140 RMS 0.000582957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003155975 RMS 0.000703591 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS 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 --- 0.00259 0.00316 0.00337 0.00355 0.00817 Eigenvalues --- 0.00981 0.02097 0.03125 0.03348 0.04532 Eigenvalues --- 0.04657 0.04835 0.05305 0.05479 0.05511 Eigenvalues --- 0.05623 0.05684 0.05697 0.06273 0.07075 Eigenvalues --- 0.08984 0.09114 0.11643 0.12736 0.13494 Eigenvalues --- 0.14044 0.15739 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16036 0.16086 0.16984 Eigenvalues --- 0.21901 0.22125 0.27353 0.27709 0.28326 Eigenvalues --- 0.28961 0.29582 0.30932 0.33911 0.33965 Eigenvalues --- 0.33985 0.34056 0.34116 0.34184 0.34260 Eigenvalues --- 0.34282 0.34349 0.34374 0.34396 0.35032 Eigenvalues --- 0.36749 0.40496 0.47204 0.53310 0.55793 RFO step: Lambda=-2.16208316D-04 EMin= 2.59061881D-03 Quartic linear search produced a step of 0.01601. Iteration 1 RMS(Cart)= 0.01573344 RMS(Int)= 0.00007942 Iteration 2 RMS(Cart)= 0.00014523 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06050 0.00066 0.00000 0.00117 0.00116 2.06166 R2 2.06014 0.00062 0.00000 0.00104 0.00103 2.06117 R3 2.05675 0.00065 0.00000 0.00117 0.00117 2.05792 R4 2.88145 0.00250 0.00001 0.00730 0.00732 2.88877 R5 2.90027 0.00263 0.00004 0.00843 0.00847 2.90874 R6 2.87050 0.00235 0.00002 0.00683 0.00684 2.87735 R7 2.69231 0.00139 -0.00002 0.00159 0.00157 2.69388 R8 2.06221 0.00064 -0.00001 0.00104 0.00103 2.06325 R9 2.06368 0.00065 0.00000 0.00113 0.00112 2.06480 R10 2.88323 0.00173 0.00003 0.00537 0.00540 2.88863 R11 2.06222 0.00050 -0.00001 0.00058 0.00057 2.06279 R12 2.06093 0.00084 0.00000 0.00164 0.00164 2.06257 R13 2.86567 0.00211 0.00002 0.00597 0.00599 2.87166 R14 2.05546 0.00085 0.00000 0.00174 0.00174 2.05720 R15 2.04923 0.00092 -0.00001 0.00175 0.00174 2.05097 R16 2.74309 0.00060 -0.00003 -0.00111 -0.00114 2.74195 R17 2.05866 0.00064 0.00000 0.00111 0.00111 2.05977 R18 2.05694 0.00049 -0.00001 0.00069 0.00069 2.05763 R19 2.05682 0.00064 0.00000 0.00114 0.00113 2.05795 R20 1.81613 0.00131 -0.00001 0.00128 0.00127 1.81740 R21 2.45787 0.00102 -0.00005 -0.00177 -0.00182 2.45605 A1 1.88934 -0.00028 0.00000 -0.00137 -0.00137 1.88797 A2 1.89166 -0.00029 0.00000 -0.00198 -0.00199 1.88967 A3 1.92625 0.00019 0.00000 0.00069 0.00068 1.92693 A4 1.89825 -0.00031 0.00000 -0.00152 -0.00152 1.89672 A5 1.94149 0.00038 0.00000 0.00221 0.00221 1.94370 A6 1.91582 0.00027 0.00001 0.00179 0.00180 1.91762 A7 1.89672 -0.00002 -0.00002 -0.00092 -0.00094 1.89578 A8 1.92214 -0.00029 -0.00002 -0.00224 -0.00226 1.91988 A9 1.90530 0.00020 -0.00003 -0.00017 -0.00020 1.90510 A10 1.95343 0.00032 0.00000 0.00185 0.00185 1.95528 A11 1.94449 -0.00020 0.00004 -0.00031 -0.00027 1.94422 A12 1.84110 -0.00001 0.00002 0.00177 0.00179 1.84289 A13 1.87458 -0.00023 -0.00005 0.00031 0.00024 1.87482 A14 1.89217 -0.00014 0.00001 -0.00255 -0.00254 1.88963 A15 2.05445 0.00066 0.00008 0.00570 0.00577 2.06023 A16 1.84694 -0.00006 -0.00003 -0.00396 -0.00399 1.84294 A17 1.87780 0.00004 -0.00004 0.00179 0.00174 1.87954 A18 1.90699 -0.00033 0.00002 -0.00220 -0.00218 1.90481 A19 1.92830 -0.00014 -0.00001 -0.00097 -0.00098 1.92732 A20 1.89134 0.00017 -0.00002 0.00123 0.00120 1.89254 A21 2.03530 0.00013 0.00008 0.00300 0.00308 2.03838 A22 1.85459 -0.00013 -0.00003 -0.00338 -0.00341 1.85118 A23 1.86005 0.00006 0.00000 -0.00053 -0.00053 1.85952 A24 1.88584 -0.00011 -0.00003 0.00003 0.00000 1.88583 A25 1.93109 -0.00020 -0.00003 -0.00176 -0.00180 1.92928 A26 1.96817 0.00000 0.00000 -0.00076 -0.00076 1.96740 A27 1.94116 0.00051 0.00004 0.00375 0.00378 1.94494 A28 1.93118 -0.00013 -0.00003 -0.00426 -0.00430 1.92688 A29 1.80339 0.00003 0.00001 0.00428 0.00429 1.80768 A30 1.88144 -0.00020 0.00001 -0.00080 -0.00079 1.88065 A31 1.93281 0.00030 0.00001 0.00204 0.00205 1.93486 A32 1.93882 0.00035 0.00001 0.00208 0.00209 1.94091 A33 1.91295 0.00023 0.00000 0.00108 0.00109 1.91404 A34 1.89999 -0.00027 0.00000 -0.00090 -0.00091 1.89908 A35 1.89645 -0.00028 -0.00001 -0.00178 -0.00179 1.89466 A36 1.88161 -0.00036 -0.00001 -0.00274 -0.00275 1.87886 A37 1.89044 0.00200 0.00004 0.01170 0.01174 1.90218 A38 1.96464 0.00316 0.00006 0.01149 0.01155 1.97619 D1 1.03325 -0.00010 0.00003 -0.00345 -0.00343 1.02983 D2 -3.10436 0.00010 0.00000 -0.00319 -0.00319 -3.10755 D3 -1.09075 0.00004 0.00000 -0.00240 -0.00240 -1.09315 D4 -1.06425 -0.00012 0.00003 -0.00364 -0.00361 -1.06786 D5 1.08132 0.00008 0.00000 -0.00337 -0.00337 1.07795 D6 3.09493 0.00002 0.00001 -0.00259 -0.00258 3.09235 D7 3.11718 -0.00016 0.00003 -0.00435 -0.00432 3.11285 D8 -1.02044 0.00004 0.00000 -0.00408 -0.00408 -1.02452 D9 0.99317 -0.00002 0.00000 -0.00330 -0.00330 0.98987 D10 1.04834 -0.00016 -0.00037 0.01537 0.01500 1.06334 D11 -0.93999 0.00010 -0.00032 0.02108 0.02076 -0.91923 D12 -3.11438 0.00017 -0.00041 0.02192 0.02152 -3.09287 D13 -1.07826 0.00001 -0.00033 0.01761 0.01728 -1.06098 D14 -3.06659 0.00027 -0.00028 0.02332 0.02304 -3.04355 D15 1.04220 0.00034 -0.00037 0.02416 0.02380 1.06600 D16 -3.13494 -0.00005 -0.00039 0.01437 0.01398 -3.12096 D17 1.15992 0.00021 -0.00034 0.02007 0.01973 1.17965 D18 -1.01448 0.00028 -0.00042 0.02092 0.02049 -0.99399 D19 -1.08270 0.00002 -0.00004 -0.01183 -0.01187 -1.09457 D20 3.08690 -0.00007 -0.00004 -0.01348 -0.01353 3.07338 D21 1.00942 0.00001 -0.00004 -0.01207 -0.01211 0.99731 D22 1.02925 0.00001 -0.00008 -0.01330 -0.01338 1.01587 D23 -1.08433 -0.00008 -0.00008 -0.01495 -0.01504 -1.09937 D24 3.12137 0.00000 -0.00008 -0.01354 -0.01362 3.10775 D25 -3.13646 -0.00006 -0.00001 -0.01149 -0.01150 3.13523 D26 1.03315 -0.00015 -0.00002 -0.01314 -0.01315 1.02000 D27 -1.04434 -0.00007 -0.00001 -0.01173 -0.01173 -1.05607 D28 1.32980 0.00030 -0.00003 0.01480 0.01477 1.34457 D29 -0.76504 0.00032 -0.00002 0.01625 0.01623 -0.74881 D30 -2.88833 0.00006 -0.00006 0.01306 0.01300 -2.87532 D31 -0.93359 -0.00007 -0.00005 -0.02050 -0.02055 -0.95414 D32 -2.95882 0.00007 0.00000 -0.01661 -0.01661 -2.97543 D33 1.19316 -0.00001 0.00000 -0.01975 -0.01976 1.17341 D34 1.18521 0.00012 -0.00009 -0.01469 -0.01478 1.17043 D35 -0.84002 0.00026 -0.00004 -0.01081 -0.01084 -0.85086 D36 -2.97122 0.00018 -0.00004 -0.01395 -0.01398 -2.98521 D37 -3.10059 -0.00010 -0.00013 -0.01952 -0.01965 -3.12025 D38 1.15736 0.00004 -0.00008 -0.01563 -0.01571 1.14165 D39 -0.97384 -0.00004 -0.00008 -0.01878 -0.01886 -0.99270 D40 3.06439 0.00038 -0.00008 0.00871 0.00863 3.07301 D41 -1.04540 0.00006 -0.00015 0.00118 0.00103 -1.04437 D42 1.07057 0.00017 -0.00010 0.00233 0.00222 1.07280 D43 -1.05664 0.00034 -0.00004 0.00910 0.00905 -1.04759 D44 1.11676 0.00001 -0.00011 0.00156 0.00146 1.11822 D45 -3.05045 0.00012 -0.00006 0.00271 0.00265 -3.04780 D46 0.93031 0.00016 -0.00009 0.00496 0.00487 0.93518 D47 3.10371 -0.00017 -0.00016 -0.00257 -0.00272 3.10098 D48 -1.06350 -0.00005 -0.00011 -0.00142 -0.00154 -1.06504 D49 -1.52840 -0.00011 -0.00016 -0.00962 -0.00978 -1.53818 D50 2.68261 -0.00013 -0.00015 -0.01181 -0.01197 2.67064 D51 0.63758 0.00008 -0.00012 -0.00869 -0.00881 0.62877 Item Value Threshold Converged? Maximum Force 0.003156 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 0.050233 0.001800 NO RMS Displacement 0.015737 0.001200 NO Predicted change in Energy=-1.093722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.699353 -1.942678 1.054562 2 6 0 2.272870 -1.104205 0.656711 3 1 0 2.816120 -0.641701 1.481727 4 1 0 2.993756 -1.493490 -0.060724 5 6 0 1.345154 -0.102199 -0.030430 6 6 0 0.314003 0.397652 0.997256 7 1 0 0.865680 0.887626 1.802025 8 1 0 -0.162591 -0.472404 1.455225 9 6 0 -0.766685 1.366666 0.517955 10 1 0 -0.313318 2.235199 0.036644 11 1 0 -1.299354 1.748729 1.390645 12 6 0 -1.794262 0.818354 -0.458098 13 1 0 -2.551485 1.569125 -0.677320 14 1 0 -1.346636 0.452950 -1.376816 15 6 0 2.159493 1.039287 -0.623940 16 1 0 2.681021 1.591423 0.157862 17 1 0 1.524912 1.729524 -1.177545 18 1 0 2.897858 0.640520 -1.318034 19 8 0 0.710146 -0.736164 -1.138138 20 1 0 0.004866 -1.302930 -0.812139 21 8 0 -2.553794 -0.270437 0.127548 22 8 0 -1.996953 -1.432634 -0.041022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090984 0.000000 3 H 1.766969 1.090725 0.000000 4 H 1.766667 1.089005 1.770947 0.000000 5 C 2.165647 1.528671 2.177480 2.157428 0.000000 6 C 2.720225 2.491728 2.752373 3.446276 1.539241 7 H 3.043736 2.694312 2.499129 3.697060 2.137181 8 H 2.406048 2.639748 2.983636 3.647361 2.148842 9 C 4.161856 3.919611 4.218872 4.759861 2.630238 10 H 4.747805 4.269012 4.489788 4.984911 2.866785 11 H 4.767775 4.630192 4.760208 5.572186 3.526870 12 C 4.702847 4.634716 5.210594 5.331758 3.299431 13 H 5.779428 5.674569 6.193578 6.364707 4.289007 14 H 4.574787 4.434049 5.167017 4.935558 3.060503 15 C 3.452711 2.499496 2.773213 2.725467 1.522626 16 H 3.775925 2.771614 2.599560 3.108420 2.165259 17 H 4.300907 3.457449 3.789677 3.713841 2.168731 18 H 3.706553 2.708189 3.080492 2.478715 2.149521 19 O 2.691122 2.408120 3.362698 2.636140 1.425540 20 H 2.600988 2.709402 3.688115 3.087783 1.961937 21 O 4.663153 4.926649 5.550460 5.683890 3.905772 22 O 3.888847 4.338904 5.109796 4.991119 3.597201 6 7 8 9 10 6 C 0.000000 7 H 1.091822 0.000000 8 H 1.092646 1.739912 0.000000 9 C 1.528595 2.131415 2.150717 0.000000 10 H 2.166307 2.514470 3.060426 1.091583 0.000000 11 H 2.140814 2.366032 2.495964 1.091466 1.744202 12 C 2.596117 3.491167 2.826519 1.519618 2.108415 13 H 3.519598 4.276519 3.797684 2.157587 2.441883 14 H 2.897757 3.897220 3.206042 2.182058 2.498405 15 C 2.538859 2.753590 3.464132 3.158103 2.825131 16 H 2.780728 2.548346 3.745486 3.473739 3.065160 17 H 2.823109 3.165631 3.824609 2.873639 2.260321 18 H 3.477910 3.731699 4.277372 4.162573 3.832727 19 O 2.449975 3.362357 2.748959 3.057052 3.355084 20 H 2.502290 3.517583 2.420487 3.080776 3.652400 21 O 3.070340 3.979671 2.742511 2.454848 3.362471 22 O 3.125458 4.120085 2.554541 3.108391 4.036541 11 12 13 14 15 11 H 0.000000 12 C 2.127999 0.000000 13 H 2.424163 1.088624 0.000000 14 H 3.056161 1.085326 1.785162 0.000000 15 C 4.065155 3.963394 4.740980 3.633670 0.000000 16 H 4.169879 4.583143 5.298787 4.457957 1.089981 17 H 3.817388 3.516355 4.110106 3.148831 1.088852 18 H 5.116801 4.773583 5.564904 4.249043 1.089020 19 O 4.075234 3.025069 4.020566 2.387742 2.348879 20 H 3.983199 2.803934 3.847311 2.286598 3.188074 21 O 2.691851 1.450977 2.007935 2.060008 4.949261 22 O 3.557722 2.298256 3.118162 2.400560 4.870958 16 17 18 19 20 16 H 0.000000 17 H 1.771714 0.000000 18 H 1.769040 1.758023 0.000000 19 O 3.313854 2.597117 2.591081 0.000000 20 H 4.059555 3.411721 3.521694 0.961727 0.000000 21 O 5.556143 4.726410 5.713147 3.531596 2.914755 22 O 5.573861 4.867696 5.466983 3.002853 2.149122 21 22 21 O 0.000000 22 O 1.299688 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.698691 -1.932169 1.069799 2 6 0 2.270998 -1.096781 0.663799 3 1 0 2.815303 -0.626844 1.483904 4 1 0 2.990955 -1.491761 -0.051452 5 6 0 1.341489 -0.101324 -0.030402 6 6 0 0.311705 0.406687 0.994651 7 1 0 0.864386 0.903924 1.794260 8 1 0 -0.163559 -0.459704 1.460878 9 6 0 -0.770411 1.370842 0.508819 10 1 0 -0.318411 2.235494 0.019303 11 1 0 -1.301891 1.760058 1.379070 12 6 0 -1.799235 0.813488 -0.460777 13 1 0 -2.557314 1.561856 -0.685197 14 1 0 -1.352884 0.440481 -1.377057 15 6 0 2.154094 1.035538 -0.635059 16 1 0 2.676548 1.594717 0.141099 17 1 0 1.518146 1.720575 -1.193531 18 1 0 2.891576 0.631289 -1.326917 19 8 0 0.705073 -0.745208 -1.131561 20 1 0 0.000705 -1.309602 -0.799531 21 8 0 -2.557081 -0.270712 0.135473 22 8 0 -1.999754 -1.433957 -0.024013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6085913 1.0607630 0.9363061 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 508.6094959660 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 = 508.5936885558 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r001-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002976 -0.000084 0.001702 Ang= 0.39 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.047775107 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000122918 -0.000189800 0.000048959 2 6 -0.000052133 0.000068147 0.000176914 3 1 0.000160692 0.000145657 0.000209063 4 1 0.000106502 -0.000012941 -0.000226201 5 6 -0.000336528 -0.000223494 -0.000224465 6 6 -0.000130537 -0.000201680 -0.000166215 7 1 0.000064142 0.000171095 0.000206851 8 1 -0.000287145 -0.000395348 -0.000019732 9 6 0.000372751 -0.000164350 -0.000060522 10 1 0.000195207 0.000309022 -0.000404846 11 1 -0.000021759 -0.000006279 0.000318734 12 6 0.000369691 -0.000250194 -0.000130839 13 1 -0.000247998 -0.000019289 0.000020332 14 1 0.000245190 -0.000036648 -0.000305350 15 6 -0.000289789 -0.000070782 0.000120996 16 1 0.000098745 0.000039996 0.000204509 17 1 -0.000419658 0.000255328 -0.000092931 18 1 0.000188231 -0.000099244 -0.000199211 19 8 0.000799832 0.000579745 -0.000325412 20 1 -0.000547470 -0.000433857 0.000445982 21 8 -0.001263942 0.001307182 0.000708475 22 8 0.001118892 -0.000772266 -0.000305092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307182 RMS 0.000386757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001619559 RMS 0.000304667 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 DE= -6.09D-05 DEPred=-1.09D-04 R= 5.56D-01 TightC=F SS= 1.41D+00 RLast= 9.82D-02 DXNew= 1.5147D-01 2.9452D-01 Trust test= 5.56D-01 RLast= 9.82D-02 DXMaxT set to 1.51D-01 ITU= 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00259 0.00317 0.00337 0.00448 0.00827 Eigenvalues --- 0.00953 0.02053 0.03098 0.03439 0.04528 Eigenvalues --- 0.04655 0.04822 0.05308 0.05461 0.05495 Eigenvalues --- 0.05605 0.05639 0.05680 0.06387 0.06953 Eigenvalues --- 0.09029 0.09195 0.11652 0.12767 0.13464 Eigenvalues --- 0.14162 0.15365 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16029 0.16893 0.17067 Eigenvalues --- 0.21917 0.22319 0.27029 0.27849 0.28259 Eigenvalues --- 0.29208 0.29440 0.30855 0.33462 0.33954 Eigenvalues --- 0.33980 0.34000 0.34084 0.34123 0.34176 Eigenvalues --- 0.34242 0.34349 0.34358 0.34393 0.34459 Eigenvalues --- 0.35661 0.40675 0.45575 0.53184 0.57441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.94558721D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71026 0.28974 Iteration 1 RMS(Cart)= 0.01333784 RMS(Int)= 0.00005747 Iteration 2 RMS(Cart)= 0.00010493 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06166 0.00023 -0.00034 0.00111 0.00077 2.06243 R2 2.06117 0.00030 -0.00030 0.00119 0.00090 2.06207 R3 2.05792 0.00022 -0.00034 0.00108 0.00074 2.05866 R4 2.88877 0.00014 -0.00212 0.00355 0.00143 2.89020 R5 2.90874 -0.00039 -0.00245 0.00238 -0.00008 2.90867 R6 2.87735 -0.00015 -0.00198 0.00262 0.00063 2.87798 R7 2.69388 -0.00027 -0.00046 0.00073 0.00028 2.69416 R8 2.06325 0.00026 -0.00030 0.00115 0.00085 2.06409 R9 2.06480 0.00043 -0.00033 0.00149 0.00117 2.06597 R10 2.88863 -0.00026 -0.00156 0.00143 -0.00013 2.88849 R11 2.06279 0.00051 -0.00017 0.00145 0.00128 2.06408 R12 2.06257 0.00026 -0.00048 0.00138 0.00090 2.06347 R13 2.87166 -0.00023 -0.00174 0.00201 0.00027 2.87193 R14 2.05720 0.00016 -0.00050 0.00117 0.00067 2.05787 R15 2.05097 0.00037 -0.00050 0.00167 0.00117 2.05214 R16 2.74195 -0.00016 0.00033 -0.00007 0.00026 2.74221 R17 2.05977 0.00021 -0.00032 0.00105 0.00073 2.06049 R18 2.05763 0.00045 -0.00020 0.00134 0.00114 2.05877 R19 2.05795 0.00029 -0.00033 0.00120 0.00087 2.05882 R20 1.81740 0.00081 -0.00037 0.00182 0.00145 1.81885 R21 2.45605 0.00121 0.00053 0.00158 0.00211 2.45816 A1 1.88797 0.00002 0.00040 -0.00022 0.00018 1.88814 A2 1.88967 0.00005 0.00058 -0.00076 -0.00019 1.88949 A3 1.92693 0.00002 -0.00020 0.00053 0.00033 1.92726 A4 1.89672 0.00006 0.00044 -0.00052 -0.00007 1.89665 A5 1.94370 0.00002 -0.00064 0.00111 0.00047 1.94417 A6 1.91762 -0.00017 -0.00052 -0.00020 -0.00072 1.91690 A7 1.89578 0.00014 0.00027 0.00081 0.00108 1.89686 A8 1.91988 0.00025 0.00065 0.00050 0.00115 1.92103 A9 1.90510 -0.00009 0.00006 0.00120 0.00126 1.90636 A10 1.95528 -0.00045 -0.00054 -0.00174 -0.00227 1.95301 A11 1.94422 0.00013 0.00008 -0.00056 -0.00049 1.94373 A12 1.84289 0.00002 -0.00052 -0.00016 -0.00068 1.84221 A13 1.87482 0.00029 -0.00007 0.00101 0.00094 1.87576 A14 1.88963 0.00022 0.00074 0.00010 0.00084 1.89047 A15 2.06023 -0.00078 -0.00167 -0.00161 -0.00328 2.05695 A16 1.84294 -0.00005 0.00116 -0.00005 0.00111 1.84405 A17 1.87954 0.00005 -0.00050 0.00033 -0.00017 1.87936 A18 1.90481 0.00033 0.00063 0.00037 0.00100 1.90581 A19 1.92732 0.00026 0.00028 0.00076 0.00105 1.92836 A20 1.89254 0.00001 -0.00035 0.00023 -0.00012 1.89243 A21 2.03838 -0.00058 -0.00089 -0.00229 -0.00318 2.03520 A22 1.85118 -0.00001 0.00099 0.00018 0.00116 1.85234 A23 1.85952 0.00010 0.00015 0.00009 0.00024 1.85977 A24 1.88583 0.00028 0.00000 0.00124 0.00124 1.88707 A25 1.92928 0.00040 0.00052 0.00168 0.00220 1.93148 A26 1.96740 -0.00004 0.00022 -0.00103 -0.00081 1.96660 A27 1.94494 -0.00081 -0.00110 -0.00162 -0.00271 1.94223 A28 1.92688 -0.00006 0.00125 -0.00055 0.00070 1.92758 A29 1.80768 0.00012 -0.00124 0.00145 0.00021 1.80789 A30 1.88065 0.00039 0.00023 0.00022 0.00044 1.88109 A31 1.93486 -0.00009 -0.00059 0.00035 -0.00025 1.93461 A32 1.94091 -0.00024 -0.00060 -0.00023 -0.00084 1.94007 A33 1.91404 0.00008 -0.00031 0.00095 0.00064 1.91468 A34 1.89908 0.00011 0.00026 -0.00026 0.00000 1.89908 A35 1.89466 0.00003 0.00052 -0.00042 0.00010 1.89475 A36 1.87886 0.00011 0.00080 -0.00042 0.00038 1.87924 A37 1.90218 -0.00033 -0.00340 0.00345 0.00005 1.90223 A38 1.97619 -0.00162 -0.00335 0.00012 -0.00322 1.97297 D1 1.02983 0.00020 0.00099 0.00012 0.00111 1.03094 D2 -3.10755 -0.00011 0.00092 -0.00119 -0.00027 -3.10782 D3 -1.09315 0.00000 0.00070 -0.00042 0.00027 -1.09288 D4 -1.06786 0.00014 0.00104 -0.00068 0.00036 -1.06750 D5 1.07795 -0.00016 0.00098 -0.00200 -0.00102 1.07693 D6 3.09235 -0.00005 0.00075 -0.00123 -0.00048 3.09187 D7 3.11285 0.00017 0.00125 -0.00062 0.00063 3.11348 D8 -1.02452 -0.00014 0.00118 -0.00193 -0.00075 -1.02527 D9 0.98987 -0.00002 0.00096 -0.00116 -0.00021 0.98966 D10 1.06334 0.00005 -0.00435 -0.01566 -0.02001 1.04334 D11 -0.91923 -0.00015 -0.00601 -0.01616 -0.02217 -0.94140 D12 -3.09287 -0.00020 -0.00623 -0.01552 -0.02176 -3.11462 D13 -1.06098 -0.00008 -0.00501 -0.01572 -0.02072 -1.08170 D14 -3.04355 -0.00028 -0.00667 -0.01621 -0.02289 -3.06644 D15 1.06600 -0.00032 -0.00690 -0.01558 -0.02247 1.04353 D16 -3.12096 0.00011 -0.00405 -0.01400 -0.01805 -3.13901 D17 1.17965 -0.00009 -0.00572 -0.01449 -0.02021 1.15944 D18 -0.99399 -0.00014 -0.00594 -0.01386 -0.01980 -1.01378 D19 -1.09457 -0.00001 0.00344 0.00186 0.00530 -1.08927 D20 3.07338 0.00007 0.00392 0.00211 0.00603 3.07941 D21 0.99731 0.00003 0.00351 0.00217 0.00568 1.00298 D22 1.01587 0.00005 0.00388 0.00207 0.00595 1.02181 D23 -1.09937 0.00012 0.00436 0.00232 0.00668 -1.09269 D24 3.10775 0.00008 0.00395 0.00237 0.00632 3.11407 D25 3.13523 -0.00004 0.00333 0.00028 0.00362 3.13884 D26 1.02000 0.00004 0.00381 0.00054 0.00435 1.02434 D27 -1.05607 -0.00001 0.00340 0.00059 0.00399 -1.05208 D28 1.34457 -0.00003 -0.00428 0.00833 0.00405 1.34862 D29 -0.74881 -0.00022 -0.00470 0.00690 0.00219 -0.74662 D30 -2.87532 0.00024 -0.00377 0.00943 0.00566 -2.86966 D31 -0.95414 0.00015 0.00595 0.00998 0.01594 -0.93820 D32 -2.97543 0.00002 0.00481 0.00922 0.01403 -2.96140 D33 1.17341 0.00006 0.00572 0.00901 0.01474 1.18815 D34 1.17043 0.00003 0.00428 0.01047 0.01475 1.18518 D35 -0.85086 -0.00011 0.00314 0.00970 0.01284 -0.83802 D36 -2.98521 -0.00006 0.00405 0.00950 0.01355 -2.97166 D37 -3.12025 0.00016 0.00569 0.01077 0.01646 -3.10379 D38 1.14165 0.00003 0.00455 0.01000 0.01455 1.15620 D39 -0.99270 0.00007 0.00546 0.00980 0.01526 -0.97744 D40 3.07301 -0.00019 -0.00250 0.00269 0.00019 3.07321 D41 -1.04437 0.00001 -0.00030 0.00250 0.00219 -1.04217 D42 1.07280 -0.00010 -0.00064 0.00086 0.00022 1.07302 D43 -1.04759 -0.00017 -0.00262 0.00218 -0.00044 -1.04803 D44 1.11822 0.00003 -0.00042 0.00198 0.00156 1.11977 D45 -3.04780 -0.00008 -0.00077 0.00035 -0.00042 -3.04822 D46 0.93518 -0.00001 -0.00141 0.00301 0.00160 0.93677 D47 3.10098 0.00019 0.00079 0.00281 0.00360 3.10458 D48 -1.06504 0.00008 0.00044 0.00118 0.00162 -1.06342 D49 -1.53818 0.00031 0.00283 0.01240 0.01523 -1.52295 D50 2.67064 0.00016 0.00347 0.01037 0.01384 2.68448 D51 0.62877 0.00000 0.00255 0.01020 0.01275 0.64152 Item Value Threshold Converged? Maximum Force 0.001620 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.044886 0.001800 NO RMS Displacement 0.013347 0.001200 NO Predicted change in Energy=-3.274685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.715188 -1.945382 1.057619 2 6 0 2.281273 -1.101630 0.659164 3 1 0 2.820716 -0.633517 1.484141 4 1 0 3.005829 -1.485057 -0.058323 5 6 0 1.344548 -0.108212 -0.029907 6 6 0 0.308451 0.385336 0.995789 7 1 0 0.856009 0.863874 1.810798 8 1 0 -0.178176 -0.487244 1.439665 9 6 0 -0.760428 1.366779 0.515526 10 1 0 -0.297357 2.230433 0.033131 11 1 0 -1.290123 1.754491 1.388133 12 6 0 -1.791309 0.826072 -0.461507 13 1 0 -2.542484 1.582114 -0.685145 14 1 0 -1.344144 0.452932 -1.378069 15 6 0 2.147593 1.041269 -0.624234 16 1 0 2.667561 1.596119 0.157222 17 1 0 1.504222 1.727676 -1.173626 18 1 0 2.886904 0.650388 -1.322518 19 8 0 0.714925 -0.747567 -1.137779 20 1 0 0.011295 -1.317740 -0.811890 21 8 0 -2.560052 -0.254209 0.128200 22 8 0 -2.000285 -1.418709 -0.022435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091392 0.000000 3 H 1.767796 1.091199 0.000000 4 H 1.767195 1.089396 1.771604 0.000000 5 C 2.166860 1.529429 2.178844 2.157861 0.000000 6 C 2.723045 2.493273 2.754637 3.447516 1.539200 7 H 3.032719 2.687163 2.491778 3.692264 2.138180 8 H 2.420114 2.652460 3.002787 3.657524 2.149882 9 C 4.170486 3.919901 4.214735 4.758883 2.627550 10 H 4.747351 4.259565 4.475491 4.972350 2.858161 11 H 4.778095 4.630734 4.755081 5.571545 3.524484 12 C 4.720617 4.643045 5.214089 5.340076 3.300419 13 H 5.797260 5.681397 6.195057 6.370574 4.289003 14 H 4.587374 4.439666 5.169012 4.941639 3.059655 15 C 3.454807 2.501399 2.775472 2.727480 1.522962 16 H 3.776236 2.771103 2.599124 3.107174 2.165670 17 H 4.302827 3.459466 3.791057 3.717577 2.168888 18 H 3.711602 2.713562 3.087090 2.484443 2.150623 19 O 2.693522 2.409940 3.364792 2.637680 1.425686 20 H 2.606195 2.713578 3.692258 3.092425 1.962656 21 O 4.690582 4.943528 5.561934 5.703403 3.910525 22 O 3.904951 4.347052 5.111590 5.006683 3.592404 6 7 8 9 10 6 C 0.000000 7 H 1.092271 0.000000 8 H 1.093264 1.741493 0.000000 9 C 1.528525 2.131552 2.151849 0.000000 10 H 2.167510 2.521475 3.062402 1.092262 0.000000 11 H 2.141019 2.361722 2.502890 1.091944 1.745891 12 C 2.593638 3.488996 2.818059 1.519761 2.109215 13 H 3.519325 4.277307 3.793021 2.159560 2.444756 14 H 2.893242 3.895949 3.191087 2.182096 2.499352 15 C 2.537157 2.762071 3.464857 3.140318 2.797145 16 H 2.781113 2.559730 3.752770 3.454286 3.034550 17 H 2.817465 3.173818 3.816493 2.848178 2.225919 18 H 3.477531 3.740024 4.280020 4.146644 3.804451 19 O 2.449654 3.363146 2.740185 3.062767 3.356222 20 H 2.501294 3.514466 2.407306 3.092609 3.660445 21 O 3.064317 3.968717 2.729025 2.452808 3.361885 22 O 3.101874 4.090152 2.515044 3.096061 4.027318 11 12 13 14 15 11 H 0.000000 12 C 2.129394 0.000000 13 H 2.428292 1.088979 0.000000 14 H 3.057589 1.085945 1.786397 0.000000 15 C 4.046751 3.948131 4.721551 3.620309 0.000000 16 H 4.147709 4.566982 5.277722 4.444972 1.090366 17 H 3.791001 3.490061 4.078680 3.127293 1.089455 18 H 5.100415 4.760030 5.545504 4.236018 1.089482 19 O 4.081757 3.035604 4.030261 2.395559 2.348660 20 H 3.996548 2.822778 3.866135 2.300663 3.188089 21 O 2.689800 1.451113 2.008462 2.060905 4.940277 22 O 3.544465 2.296845 3.120593 2.402354 4.859892 16 17 18 19 20 16 H 0.000000 17 H 1.772519 0.000000 18 H 1.769788 1.759128 0.000000 19 O 3.314012 2.598288 2.589575 0.000000 20 H 4.060234 3.410900 3.521845 0.962495 0.000000 21 O 5.545493 4.705416 5.708959 3.545642 2.937123 22 O 5.559699 4.848356 5.464064 3.011111 2.163305 21 22 21 O 0.000000 22 O 1.300803 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.724308 -1.936670 1.055504 2 6 0 2.285083 -1.089486 0.656821 3 1 0 2.822425 -0.618421 1.481489 4 1 0 3.011304 -1.468439 -0.061358 5 6 0 1.341954 -0.101425 -0.031217 6 6 0 0.303798 0.385726 0.995455 7 1 0 0.849186 0.867266 1.810150 8 1 0 -0.177313 -0.489829 1.439485 9 6 0 -0.771242 1.360976 0.516328 10 1 0 -0.313665 2.227477 0.033794 11 1 0 -1.302505 1.745322 1.389471 12 6 0 -1.799709 0.814461 -0.460017 13 1 0 -2.555512 1.566119 -0.682838 14 1 0 -1.351096 0.444212 -1.377044 15 6 0 2.137722 1.052933 -0.625879 16 1 0 2.655043 1.610630 0.155306 17 1 0 1.489866 1.735681 -1.174562 18 1 0 2.878758 0.666608 -1.324870 19 8 0 0.715213 -0.744184 -1.138753 20 1 0 0.015224 -1.318586 -0.812450 21 8 0 -2.561587 -0.270495 0.130018 22 8 0 -1.995084 -1.431632 -0.021391 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6131391 1.0602988 0.9366987 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 508.6427847534 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 = 508.6269720789 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r001-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003317 0.000030 -0.001681 Ang= -0.43 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.047801983 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000034810 0.000048163 -0.000030169 2 6 -0.000133312 0.000105987 -0.000071896 3 1 -0.000044936 0.000048272 -0.000074363 4 1 -0.000044925 0.000025911 -0.000042695 5 6 -0.000190147 0.000040303 0.000006654 6 6 0.000079660 -0.000086228 0.000036681 7 1 0.000011547 0.000008272 -0.000067580 8 1 0.000116093 0.000044139 -0.000018607 9 6 0.000073917 0.000088949 0.000025982 10 1 -0.000048309 -0.000048220 0.000054921 11 1 -0.000010514 -0.000067227 -0.000067183 12 6 0.000231582 -0.000318455 0.000015637 13 1 -0.000014708 -0.000146583 0.000070764 14 1 0.000057740 0.000047204 -0.000032909 15 6 -0.000036616 -0.000123231 -0.000012048 16 1 -0.000029245 -0.000043385 0.000026032 17 1 0.000040995 -0.000091243 0.000005169 18 1 -0.000012168 -0.000021016 0.000029192 19 8 0.000125267 -0.000041504 0.000032655 20 1 0.000096134 0.000252924 0.000225158 21 8 -0.000490947 0.000540780 0.000162306 22 8 0.000257701 -0.000263812 -0.000273702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540780 RMS 0.000139843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546342 RMS 0.000135469 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 DE= -2.69D-05 DEPred=-3.27D-05 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 8.32D-02 DXNew= 2.5474D-01 2.4952D-01 Trust test= 8.21D-01 RLast= 8.32D-02 DXMaxT set to 2.50D-01 ITU= 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00256 0.00303 0.00339 0.00507 0.00849 Eigenvalues --- 0.01023 0.02084 0.03112 0.03549 0.04638 Eigenvalues --- 0.04662 0.04856 0.05296 0.05455 0.05507 Eigenvalues --- 0.05609 0.05675 0.05726 0.06465 0.06966 Eigenvalues --- 0.08998 0.09173 0.11640 0.12746 0.13406 Eigenvalues --- 0.14113 0.15951 0.15990 0.15996 0.16000 Eigenvalues --- 0.16001 0.16026 0.16569 0.16876 0.17206 Eigenvalues --- 0.21957 0.23487 0.27216 0.27838 0.28821 Eigenvalues --- 0.29139 0.29417 0.30563 0.33010 0.33943 Eigenvalues --- 0.33980 0.34016 0.34081 0.34131 0.34204 Eigenvalues --- 0.34269 0.34321 0.34350 0.34420 0.34773 Eigenvalues --- 0.36286 0.41590 0.45273 0.52581 0.56084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.25886474D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68216 0.22593 0.09191 Iteration 1 RMS(Cart)= 0.00519836 RMS(Int)= 0.00000986 Iteration 2 RMS(Cart)= 0.00001518 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06243 -0.00003 -0.00035 0.00043 0.00008 2.06251 R2 2.06207 -0.00006 -0.00038 0.00044 0.00006 2.06212 R3 2.05866 -0.00001 -0.00034 0.00045 0.00011 2.05877 R4 2.89020 -0.00040 -0.00113 0.00045 -0.00068 2.88952 R5 2.90867 -0.00031 -0.00075 0.00031 -0.00044 2.90822 R6 2.87798 -0.00025 -0.00083 0.00037 -0.00046 2.87752 R7 2.69416 -0.00039 -0.00023 -0.00053 -0.00077 2.69339 R8 2.06409 -0.00004 -0.00036 0.00043 0.00006 2.06416 R9 2.06597 -0.00009 -0.00047 0.00050 0.00003 2.06600 R10 2.88849 -0.00013 -0.00045 0.00029 -0.00017 2.88833 R11 2.06408 -0.00008 -0.00046 0.00054 0.00008 2.06415 R12 2.06347 -0.00007 -0.00044 0.00046 0.00002 2.06349 R13 2.87193 0.00006 -0.00064 0.00100 0.00037 2.87230 R14 2.05787 -0.00011 -0.00037 0.00028 -0.00009 2.05778 R15 2.05214 0.00004 -0.00053 0.00078 0.00025 2.05238 R16 2.74221 -0.00013 0.00002 -0.00007 -0.00005 2.74216 R17 2.06049 -0.00002 -0.00033 0.00044 0.00010 2.06060 R18 2.05877 -0.00009 -0.00043 0.00048 0.00005 2.05882 R19 2.05882 -0.00002 -0.00038 0.00050 0.00012 2.05894 R20 1.81885 -0.00014 -0.00058 0.00069 0.00011 1.81896 R21 2.45816 0.00038 -0.00050 0.00118 0.00068 2.45884 A1 1.88814 0.00008 0.00007 0.00034 0.00041 1.88855 A2 1.88949 0.00006 0.00024 -0.00006 0.00018 1.88967 A3 1.92726 -0.00005 -0.00017 0.00001 -0.00016 1.92710 A4 1.89665 0.00007 0.00016 0.00009 0.00025 1.89690 A5 1.94417 -0.00008 -0.00035 0.00012 -0.00023 1.94393 A6 1.91690 -0.00006 0.00006 -0.00048 -0.00042 1.91648 A7 1.89686 -0.00005 -0.00026 -0.00002 -0.00028 1.89658 A8 1.92103 -0.00010 -0.00016 0.00004 -0.00012 1.92092 A9 1.90636 0.00004 -0.00038 0.00016 -0.00022 1.90614 A10 1.95301 0.00021 0.00055 0.00012 0.00068 1.95368 A11 1.94373 -0.00012 0.00018 -0.00031 -0.00013 1.94360 A12 1.84221 0.00002 0.00005 0.00002 0.00007 1.84228 A13 1.87576 0.00010 -0.00032 0.00054 0.00022 1.87598 A14 1.89047 -0.00009 -0.00003 -0.00031 -0.00034 1.89013 A15 2.05695 -0.00012 0.00051 -0.00096 -0.00045 2.05650 A16 1.84405 -0.00001 0.00002 0.00016 0.00018 1.84423 A17 1.87936 0.00003 -0.00010 0.00013 0.00003 1.87939 A18 1.90581 0.00010 -0.00012 0.00055 0.00043 1.90624 A19 1.92836 0.00002 -0.00024 -0.00003 -0.00027 1.92810 A20 1.89243 -0.00003 -0.00007 0.00016 0.00008 1.89251 A21 2.03520 0.00006 0.00073 -0.00032 0.00041 2.03561 A22 1.85234 0.00002 -0.00006 0.00017 0.00011 1.85245 A23 1.85977 -0.00009 -0.00003 -0.00045 -0.00048 1.85929 A24 1.88707 0.00003 -0.00039 0.00052 0.00012 1.88720 A25 1.93148 -0.00008 -0.00053 -0.00006 -0.00059 1.93089 A26 1.96660 -0.00010 0.00033 -0.00019 0.00014 1.96673 A27 1.94223 0.00045 0.00051 0.00071 0.00122 1.94345 A28 1.92758 0.00005 0.00017 -0.00027 -0.00009 1.92749 A29 1.80789 -0.00023 -0.00046 -0.00141 -0.00187 1.80602 A30 1.88109 -0.00010 -0.00007 0.00116 0.00109 1.88218 A31 1.93461 -0.00007 -0.00011 -0.00018 -0.00029 1.93432 A32 1.94007 0.00000 0.00007 -0.00025 -0.00017 1.93990 A33 1.91468 -0.00003 -0.00030 0.00026 -0.00005 1.91463 A34 1.89908 0.00005 0.00008 0.00022 0.00031 1.89939 A35 1.89475 0.00004 0.00013 -0.00002 0.00011 1.89486 A36 1.87924 0.00001 0.00013 -0.00002 0.00011 1.87935 A37 1.90223 -0.00055 -0.00109 -0.00105 -0.00214 1.90009 A38 1.97297 -0.00053 -0.00004 -0.00111 -0.00115 1.97182 D1 1.03094 -0.00011 -0.00004 -0.00268 -0.00272 1.02822 D2 -3.10782 0.00005 0.00038 -0.00252 -0.00214 -3.10996 D3 -1.09288 0.00004 0.00013 -0.00239 -0.00225 -1.09514 D4 -1.06750 -0.00012 0.00022 -0.00319 -0.00297 -1.07047 D5 1.07693 0.00004 0.00063 -0.00303 -0.00239 1.07454 D6 3.09187 0.00003 0.00039 -0.00290 -0.00251 3.08936 D7 3.11348 -0.00011 0.00020 -0.00306 -0.00286 3.11062 D8 -1.02527 0.00005 0.00061 -0.00289 -0.00228 -1.02755 D9 0.98966 0.00004 0.00037 -0.00276 -0.00239 0.98727 D10 1.04334 0.00000 0.00498 -0.00453 0.00045 1.04378 D11 -0.94140 0.00001 0.00514 -0.00484 0.00030 -0.94110 D12 -3.11462 0.00004 0.00494 -0.00459 0.00035 -3.11427 D13 -1.08170 0.00003 0.00500 -0.00465 0.00035 -1.08135 D14 -3.06644 0.00004 0.00516 -0.00496 0.00020 -3.06624 D15 1.04353 0.00007 0.00496 -0.00471 0.00025 1.04378 D16 -3.13901 -0.00005 0.00445 -0.00454 -0.00009 -3.13910 D17 1.15944 -0.00004 0.00461 -0.00485 -0.00024 1.15919 D18 -1.01378 -0.00002 0.00441 -0.00460 -0.00019 -1.01398 D19 -1.08927 0.00000 -0.00059 -0.00115 -0.00174 -1.09102 D20 3.07941 -0.00002 -0.00067 -0.00114 -0.00182 3.07759 D21 1.00298 -0.00002 -0.00069 -0.00112 -0.00181 1.00117 D22 1.02181 0.00000 -0.00066 -0.00107 -0.00173 1.02009 D23 -1.09269 -0.00001 -0.00074 -0.00106 -0.00180 -1.09449 D24 3.11407 -0.00001 -0.00076 -0.00104 -0.00180 3.11227 D25 3.13884 -0.00001 -0.00009 -0.00136 -0.00145 3.13739 D26 1.02434 -0.00003 -0.00017 -0.00136 -0.00153 1.02281 D27 -1.05208 -0.00003 -0.00019 -0.00134 -0.00153 -1.05361 D28 1.34862 0.00006 -0.00264 0.00810 0.00546 1.35408 D29 -0.74662 0.00017 -0.00219 0.00822 0.00604 -0.74058 D30 -2.86966 -0.00003 -0.00300 0.00824 0.00525 -2.86441 D31 -0.93820 -0.00012 -0.00318 -0.00337 -0.00655 -0.94475 D32 -2.96140 -0.00013 -0.00293 -0.00365 -0.00658 -2.96798 D33 1.18815 -0.00018 -0.00287 -0.00424 -0.00710 1.18104 D34 1.18518 -0.00004 -0.00333 -0.00322 -0.00655 1.17863 D35 -0.83802 -0.00005 -0.00309 -0.00350 -0.00659 -0.84460 D36 -2.97166 -0.00011 -0.00302 -0.00409 -0.00711 -2.97877 D37 -3.10379 0.00001 -0.00343 -0.00268 -0.00611 -3.10990 D38 1.15620 0.00000 -0.00318 -0.00296 -0.00614 1.15006 D39 -0.97744 -0.00006 -0.00312 -0.00355 -0.00667 -0.98410 D40 3.07321 0.00000 -0.00085 0.00338 0.00253 3.07574 D41 -1.04217 -0.00007 -0.00079 0.00285 0.00206 -1.04011 D42 1.07302 0.00005 -0.00027 0.00473 0.00446 1.07747 D43 -1.04803 -0.00001 -0.00069 0.00277 0.00208 -1.04595 D44 1.11977 -0.00008 -0.00063 0.00224 0.00161 1.12138 D45 -3.04822 0.00005 -0.00011 0.00412 0.00400 -3.04422 D46 0.93677 -0.00003 -0.00095 0.00299 0.00203 0.93880 D47 3.10458 -0.00009 -0.00089 0.00245 0.00156 3.10614 D48 -1.06342 0.00003 -0.00037 0.00433 0.00396 -1.05946 D49 -1.52295 -0.00014 -0.00394 -0.00417 -0.00811 -1.53106 D50 2.68448 -0.00014 -0.00330 -0.00363 -0.00693 2.67755 D51 0.64152 -0.00004 -0.00324 -0.00315 -0.00639 0.63513 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.027753 0.001800 NO RMS Displacement 0.005201 0.001200 NO Predicted change in Energy=-6.711763D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.716530 -1.942505 1.062452 2 6 0 2.282019 -1.100439 0.659497 3 1 0 2.825076 -0.630159 1.480902 4 1 0 3.003279 -1.486426 -0.060023 5 6 0 1.343791 -0.108385 -0.028699 6 6 0 0.309933 0.385706 0.998641 7 1 0 0.858894 0.865764 1.811856 8 1 0 -0.174932 -0.486863 1.444498 9 6 0 -0.760366 1.365792 0.519050 10 1 0 -0.298193 2.232037 0.040363 11 1 0 -1.293069 1.749480 1.391618 12 6 0 -1.787646 0.826109 -0.462632 13 1 0 -2.538362 1.582356 -0.686888 14 1 0 -1.337221 0.455503 -1.378780 15 6 0 2.145346 1.039982 -0.626560 16 1 0 2.665649 1.596919 0.153261 17 1 0 1.500809 1.724490 -1.177010 18 1 0 2.884280 0.647802 -1.324616 19 8 0 0.712022 -0.749537 -1.133786 20 1 0 0.006473 -1.315049 -0.803784 21 8 0 -2.560118 -0.254391 0.121714 22 8 0 -2.004040 -1.419971 -0.037121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091433 0.000000 3 H 1.768114 1.091229 0.000000 4 H 1.767393 1.089454 1.771835 0.000000 5 C 2.166458 1.529071 2.178383 2.157285 0.000000 6 C 2.720874 2.492542 2.755087 3.446702 1.538966 7 H 3.030433 2.686851 2.492627 3.692575 2.138162 8 H 2.417123 2.651285 3.003650 3.655644 2.149436 9 C 4.168349 3.918945 4.214781 4.757677 2.626919 10 H 4.746639 4.259838 4.474610 4.973607 2.859801 11 H 4.774599 4.630259 4.757077 5.571082 3.524485 12 C 4.719148 4.640359 5.212989 5.335061 3.296585 13 H 5.795597 5.678575 6.193626 6.365545 4.285199 14 H 4.586442 4.435586 5.165381 4.934586 3.054261 15 C 3.454255 2.500805 2.773591 2.727591 1.522720 16 H 3.775577 2.771135 2.597677 3.109100 2.165290 17 H 4.302159 3.458796 3.789796 3.716861 2.168571 18 H 3.710987 2.712152 3.083443 2.483603 2.150424 19 O 2.693635 2.409126 3.363903 2.635494 1.425280 20 H 2.607841 2.713920 3.692343 3.092474 1.960922 21 O 4.693020 4.944825 5.566768 5.701080 3.909533 22 O 3.914683 4.354042 5.123335 5.007812 3.595594 6 7 8 9 10 6 C 0.000000 7 H 1.092306 0.000000 8 H 1.093279 1.741651 0.000000 9 C 1.528436 2.131520 2.152096 0.000000 10 H 2.167269 2.518679 3.062549 1.092303 0.000000 11 H 2.141011 2.364001 2.500851 1.091954 1.746005 12 C 2.594054 3.489848 2.821682 1.519954 2.109053 13 H 3.519342 4.277683 3.796086 2.159272 2.443222 14 H 2.893116 3.895047 3.195288 2.182463 2.499924 15 C 2.537341 2.762460 3.464712 3.140341 2.799405 16 H 2.780486 2.559275 3.752112 3.453231 3.033230 17 H 2.818507 3.175340 3.817131 2.849245 2.230697 18 H 3.477568 3.739940 4.279513 4.147054 3.808031 19 O 2.449019 3.362673 2.739203 3.061766 3.359902 20 H 2.496677 3.510576 2.402826 3.086234 3.658856 21 O 3.068537 3.975043 2.737318 2.453971 3.362327 22 O 3.112514 4.103619 2.532098 3.101052 4.031511 11 12 13 14 15 11 H 0.000000 12 C 2.129663 0.000000 13 H 2.428759 1.088932 0.000000 14 H 3.058011 1.086075 1.786408 0.000000 15 C 4.049584 3.942213 4.715393 3.610502 0.000000 16 H 4.150694 4.561284 5.271413 4.435420 1.090420 17 H 3.795290 3.483010 4.071280 3.115357 1.089483 18 H 5.103123 4.754124 5.539416 4.226225 1.089545 19 O 4.079601 3.030090 4.025225 2.389882 2.348207 20 H 3.987473 2.814215 3.858083 2.295863 3.186277 21 O 2.689529 1.451087 2.006975 2.061773 4.937277 22 O 3.548548 2.296250 3.117958 2.400437 4.859651 16 17 18 19 20 16 H 0.000000 17 H 1.772780 0.000000 18 H 1.769956 1.759271 0.000000 19 O 3.313458 2.597087 2.589918 0.000000 20 H 4.057920 3.407512 3.522190 0.962552 0.000000 21 O 5.544095 4.700402 5.705023 3.539541 2.927274 22 O 5.562721 4.844681 5.461593 3.004854 2.154284 21 22 21 O 0.000000 22 O 1.301164 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.727282 -1.928607 1.068416 2 6 0 2.287066 -1.085591 0.659524 3 1 0 2.829984 -0.608230 1.476926 4 1 0 3.008285 -1.471376 -0.060145 5 6 0 1.341523 -0.102095 -0.030942 6 6 0 0.308029 0.391687 0.996913 7 1 0 0.856774 0.878816 1.806058 8 1 0 -0.170844 -0.481180 1.448624 9 6 0 -0.768909 1.363572 0.515499 10 1 0 -0.312790 2.229827 0.031056 11 1 0 -1.301118 1.748847 1.387669 12 6 0 -1.796136 0.813401 -0.460400 13 1 0 -2.551551 1.564466 -0.686287 14 1 0 -1.346401 0.440545 -1.375974 15 6 0 2.135157 1.047483 -0.636989 16 1 0 2.654735 1.611166 0.138458 17 1 0 1.485352 1.725715 -1.189010 18 1 0 2.874146 0.655710 -1.335213 19 8 0 0.709985 -0.752245 -1.130891 20 1 0 0.008447 -1.319836 -0.795944 21 8 0 -2.561090 -0.268225 0.131702 22 8 0 -1.999230 -1.431606 -0.022843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6129124 1.0605692 0.9369267 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 508.6891944675 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 = 508.6733744264 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r001-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002152 -0.000503 0.000336 Ang= 0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.047807251 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000024913 0.000049812 -0.000030159 2 6 -0.000000865 0.000013337 -0.000018857 3 1 -0.000039601 -0.000009418 -0.000063923 4 1 -0.000048403 0.000022905 0.000020367 5 6 0.000001206 0.000110597 -0.000003251 6 6 0.000036435 -0.000007040 -0.000006793 7 1 -0.000026134 -0.000029070 -0.000058487 8 1 -0.000032350 -0.000020760 -0.000067349 9 6 -0.000039806 0.000015022 -0.000015630 10 1 -0.000046032 -0.000066177 0.000059522 11 1 -0.000003861 -0.000047896 -0.000079699 12 6 -0.000057474 0.000102717 0.000020878 13 1 0.000057115 0.000021699 -0.000004918 14 1 -0.000043643 0.000001282 0.000120513 15 6 0.000018573 0.000021573 0.000039636 16 1 -0.000017084 -0.000017576 -0.000036575 17 1 0.000057590 -0.000070677 0.000022990 18 1 -0.000043463 0.000008469 0.000050576 19 8 -0.000005329 -0.000226340 0.000137610 20 1 0.000007957 0.000098643 -0.000106680 21 8 0.000079033 0.000100178 -0.000041105 22 8 0.000121224 -0.000071283 0.000061332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226340 RMS 0.000060802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310623 RMS 0.000071686 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 DE= -5.27D-06 DEPred=-6.71D-06 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 4.1964D-01 8.5799D-02 Trust test= 7.85D-01 RLast= 2.86D-02 DXMaxT set to 2.50D-01 ITU= 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00229 0.00283 0.00346 0.00515 0.00739 Eigenvalues --- 0.01147 0.02126 0.03145 0.03559 0.04661 Eigenvalues --- 0.04691 0.04826 0.05379 0.05448 0.05509 Eigenvalues --- 0.05610 0.05677 0.05894 0.06736 0.07037 Eigenvalues --- 0.09006 0.09161 0.11669 0.12726 0.13433 Eigenvalues --- 0.14135 0.15919 0.15950 0.15997 0.16000 Eigenvalues --- 0.16012 0.16020 0.16509 0.17011 0.17264 Eigenvalues --- 0.22515 0.26072 0.27327 0.27866 0.28117 Eigenvalues --- 0.29143 0.30591 0.31263 0.33694 0.33978 Eigenvalues --- 0.34019 0.34065 0.34131 0.34194 0.34261 Eigenvalues --- 0.34317 0.34350 0.34394 0.34845 0.35676 Eigenvalues --- 0.36927 0.40846 0.44808 0.52870 0.54550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.19362780D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.78467 0.16604 0.01492 0.03437 Iteration 1 RMS(Cart)= 0.00278194 RMS(Int)= 0.00000540 Iteration 2 RMS(Cart)= 0.00000660 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06251 -0.00006 -0.00009 0.00005 -0.00004 2.06247 R2 2.06212 -0.00007 -0.00009 0.00003 -0.00007 2.06206 R3 2.05877 -0.00005 -0.00010 0.00010 0.00000 2.05877 R4 2.88952 -0.00013 -0.00018 -0.00021 -0.00039 2.88914 R5 2.90822 -0.00004 -0.00019 0.00019 0.00000 2.90823 R6 2.87752 -0.00007 -0.00017 0.00002 -0.00015 2.87737 R7 2.69339 0.00003 0.00010 -0.00049 -0.00039 2.69300 R8 2.06416 -0.00007 -0.00009 0.00002 -0.00007 2.06409 R9 2.06600 0.00000 -0.00010 0.00022 0.00012 2.06612 R10 2.88833 -0.00005 -0.00014 0.00010 -0.00004 2.88829 R11 2.06415 -0.00010 -0.00010 -0.00002 -0.00012 2.06404 R12 2.06349 -0.00008 -0.00011 0.00002 -0.00008 2.06341 R13 2.87230 -0.00026 -0.00030 0.00003 -0.00027 2.87203 R14 2.05778 -0.00002 -0.00007 0.00006 -0.00002 2.05777 R15 2.05238 -0.00012 -0.00017 0.00014 -0.00003 2.05235 R16 2.74216 -0.00012 0.00004 -0.00045 -0.00041 2.74174 R17 2.06060 -0.00004 -0.00010 0.00011 0.00002 2.06061 R18 2.05882 -0.00009 -0.00009 -0.00002 -0.00011 2.05872 R19 2.05894 -0.00006 -0.00011 0.00009 -0.00001 2.05893 R20 1.81896 -0.00010 -0.00014 0.00015 0.00001 1.81897 R21 2.45884 0.00011 -0.00019 0.00058 0.00040 2.45924 A1 1.88855 0.00002 -0.00005 0.00037 0.00032 1.88887 A2 1.88967 0.00001 0.00004 0.00002 0.00005 1.88973 A3 1.92710 0.00000 -0.00001 -0.00005 -0.00006 1.92705 A4 1.89690 0.00002 0.00000 0.00015 0.00015 1.89706 A5 1.94393 -0.00003 -0.00005 -0.00010 -0.00014 1.94379 A6 1.91648 -0.00002 0.00006 -0.00037 -0.00031 1.91617 A7 1.89658 -0.00001 0.00004 -0.00050 -0.00046 1.89612 A8 1.92092 -0.00004 0.00005 -0.00057 -0.00052 1.92040 A9 1.90614 -0.00003 -0.00001 -0.00048 -0.00049 1.90565 A10 1.95368 0.00004 -0.00010 0.00070 0.00060 1.95429 A11 1.94360 0.00001 0.00006 0.00031 0.00037 1.94398 A12 1.84228 0.00003 -0.00004 0.00052 0.00048 1.84276 A13 1.87598 -0.00005 -0.00010 0.00018 0.00008 1.87606 A14 1.89013 -0.00007 0.00012 -0.00078 -0.00066 1.88947 A15 2.05650 0.00018 0.00006 0.00048 0.00054 2.05704 A16 1.84423 0.00005 0.00004 0.00017 0.00022 1.84444 A17 1.87939 -0.00004 -0.00006 0.00010 0.00005 1.87944 A18 1.90624 -0.00007 -0.00007 -0.00016 -0.00022 1.90601 A19 1.92810 0.00008 0.00004 0.00043 0.00046 1.92856 A20 1.89251 0.00008 -0.00005 0.00013 0.00008 1.89259 A21 2.03561 -0.00023 -0.00004 -0.00063 -0.00067 2.03494 A22 1.85245 -0.00003 0.00004 0.00013 0.00016 1.85261 A23 1.85929 0.00009 0.00011 0.00027 0.00037 1.85967 A24 1.88720 0.00003 -0.00009 -0.00027 -0.00036 1.88684 A25 1.93089 0.00008 0.00008 0.00040 0.00048 1.93137 A26 1.96673 0.00002 0.00004 -0.00049 -0.00046 1.96628 A27 1.94345 -0.00031 -0.00026 -0.00034 -0.00060 1.94285 A28 1.92749 -0.00002 0.00013 0.00000 0.00014 1.92763 A29 1.80602 0.00016 0.00025 0.00012 0.00037 1.80638 A30 1.88218 0.00007 -0.00023 0.00036 0.00013 1.88232 A31 1.93432 0.00002 0.00000 0.00006 0.00006 1.93439 A32 1.93990 0.00000 0.00001 -0.00006 -0.00005 1.93985 A33 1.91463 -0.00003 -0.00006 -0.00009 -0.00015 1.91448 A34 1.89939 0.00000 -0.00003 0.00029 0.00025 1.89964 A35 1.89486 0.00000 0.00003 -0.00006 -0.00003 1.89484 A36 1.87935 0.00000 0.00005 -0.00015 -0.00009 1.87925 A37 1.90009 0.00013 0.00005 -0.00001 0.00005 1.90014 A38 1.97182 -0.00008 0.00001 -0.00041 -0.00040 1.97141 D1 1.02822 -0.00001 0.00065 -0.00303 -0.00238 1.02584 D2 -3.10996 0.00000 0.00058 -0.00285 -0.00226 -3.11222 D3 -1.09514 0.00000 0.00055 -0.00281 -0.00225 -1.09739 D4 -1.07047 -0.00001 0.00075 -0.00340 -0.00265 -1.07312 D5 1.07454 0.00000 0.00068 -0.00321 -0.00253 1.07201 D6 3.08936 0.00000 0.00065 -0.00317 -0.00252 3.08684 D7 3.11062 -0.00001 0.00073 -0.00328 -0.00254 3.10808 D8 -1.02755 0.00000 0.00067 -0.00309 -0.00243 -1.02998 D9 0.98727 0.00000 0.00064 -0.00305 -0.00242 0.98486 D10 1.04378 -0.00002 0.00037 -0.00339 -0.00301 1.04077 D11 -0.94110 -0.00001 0.00032 -0.00329 -0.00298 -0.94408 D12 -3.11427 0.00001 0.00026 -0.00277 -0.00251 -3.11678 D13 -1.08135 0.00002 0.00035 -0.00279 -0.00244 -1.08379 D14 -3.06624 0.00002 0.00029 -0.00269 -0.00240 -3.06864 D15 1.04378 0.00004 0.00024 -0.00217 -0.00193 1.04184 D16 -3.13910 -0.00005 0.00043 -0.00412 -0.00369 3.14040 D17 1.15919 -0.00005 0.00037 -0.00402 -0.00365 1.15554 D18 -1.01398 -0.00002 0.00031 -0.00350 -0.00318 -1.01716 D19 -1.09102 -0.00001 0.00052 -0.00340 -0.00287 -1.09389 D20 3.07759 -0.00002 0.00056 -0.00376 -0.00320 3.07439 D21 1.00117 -0.00001 0.00053 -0.00349 -0.00296 0.99821 D22 1.02009 -0.00003 0.00054 -0.00395 -0.00341 1.01667 D23 -1.09449 -0.00004 0.00058 -0.00432 -0.00374 -1.09823 D24 3.11227 -0.00003 0.00054 -0.00404 -0.00350 3.10877 D25 3.13739 0.00003 0.00053 -0.00284 -0.00230 3.13508 D26 1.02281 0.00001 0.00057 -0.00320 -0.00263 1.02018 D27 -1.05361 0.00003 0.00054 -0.00293 -0.00239 -1.05600 D28 1.35408 0.00005 -0.00188 0.00929 0.00741 1.36149 D29 -0.74058 0.00008 -0.00197 0.01003 0.00806 -0.73252 D30 -2.86441 0.00001 -0.00186 0.00867 0.00681 -2.85760 D31 -0.94475 0.00000 0.00133 -0.00280 -0.00147 -0.94622 D32 -2.96798 -0.00005 0.00130 -0.00326 -0.00196 -2.96994 D33 1.18104 0.00001 0.00148 -0.00256 -0.00108 1.17996 D34 1.17863 0.00002 0.00119 -0.00214 -0.00095 1.17768 D35 -0.84460 -0.00003 0.00116 -0.00260 -0.00144 -0.84604 D36 -2.97877 0.00003 0.00134 -0.00190 -0.00056 -2.97932 D37 -3.10990 0.00002 0.00118 -0.00196 -0.00078 -3.11068 D38 1.15006 -0.00003 0.00115 -0.00242 -0.00128 1.14878 D39 -0.98410 0.00003 0.00133 -0.00173 -0.00040 -0.98450 D40 3.07574 -0.00002 -0.00085 0.00100 0.00015 3.07589 D41 -1.04011 0.00003 -0.00059 0.00094 0.00036 -1.03976 D42 1.07747 -0.00009 -0.00105 0.00081 -0.00023 1.07724 D43 -1.04595 -0.00001 -0.00074 0.00134 0.00060 -1.04535 D44 1.12138 0.00005 -0.00047 0.00128 0.00081 1.12219 D45 -3.04422 -0.00008 -0.00093 0.00115 0.00022 -3.04400 D46 0.93880 0.00001 -0.00068 0.00149 0.00080 0.93961 D47 3.10614 0.00007 -0.00042 0.00143 0.00101 3.10715 D48 -1.05946 -0.00005 -0.00088 0.00130 0.00042 -1.05904 D49 -1.53106 0.00014 0.00133 0.00384 0.00517 -1.52589 D50 2.67755 0.00010 0.00122 0.00347 0.00469 2.68224 D51 0.63513 0.00000 0.00105 0.00325 0.00430 0.63942 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.011222 0.001800 NO RMS Displacement 0.002781 0.001200 NO Predicted change in Energy=-2.163468D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.717241 -1.940583 1.065613 2 6 0 2.282246 -1.099568 0.659851 3 1 0 2.826803 -0.627302 1.479073 4 1 0 3.002043 -1.487246 -0.060222 5 6 0 1.343184 -0.109082 -0.029013 6 6 0 0.309237 0.384498 0.998484 7 1 0 0.858123 0.862819 1.812723 8 1 0 -0.176321 -0.488742 1.442422 9 6 0 -0.760557 1.365819 0.520358 10 1 0 -0.298386 2.233377 0.044194 11 1 0 -1.294405 1.747007 1.393267 12 6 0 -1.786725 0.827640 -0.463089 13 1 0 -2.537651 1.583757 -0.687034 14 1 0 -1.334926 0.458660 -1.379197 15 6 0 2.144284 1.039054 -0.627723 16 1 0 2.661966 1.598688 0.151925 17 1 0 1.499990 1.721008 -1.181501 18 1 0 2.885427 0.646222 -1.323053 19 8 0 0.712241 -0.752273 -1.133120 20 1 0 0.002996 -1.313057 -0.802951 21 8 0 -2.558554 -0.254150 0.119173 22 8 0 -1.998101 -1.418331 -0.036224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091411 0.000000 3 H 1.768272 1.091193 0.000000 4 H 1.767409 1.089453 1.771903 0.000000 5 C 2.166222 1.528866 2.178073 2.156878 0.000000 6 C 2.719005 2.491965 2.755512 3.446083 1.538967 7 H 3.025777 2.684810 2.491483 3.691494 2.138193 8 H 2.415658 2.651429 3.006542 3.654715 2.148990 9 C 4.167623 3.918704 4.214359 4.757543 2.627331 10 H 4.746366 4.259955 4.473161 4.974613 2.861333 11 H 4.772389 4.629614 4.757002 5.570681 3.524886 12 C 4.719934 4.640221 5.212821 5.334164 3.295786 13 H 5.796280 5.678533 6.193398 6.364917 4.284808 14 H 4.587940 4.435056 5.164205 4.933107 3.052475 15 C 3.453692 2.500117 2.771491 2.727636 1.522639 16 H 3.775416 2.771779 2.596830 3.111856 2.165272 17 H 4.301624 3.458056 3.788621 3.715687 2.168421 18 H 3.709710 2.709893 3.078508 2.481941 2.150242 19 O 2.693795 2.408376 3.363115 2.633342 1.425074 20 H 2.612270 2.716679 3.694832 3.094555 1.960775 21 O 4.692785 4.943724 5.566924 5.698504 3.907245 22 O 3.910315 4.348276 5.118746 5.000677 3.588645 6 7 8 9 10 6 C 0.000000 7 H 1.092269 0.000000 8 H 1.093341 1.741814 0.000000 9 C 1.528415 2.131511 2.151959 0.000000 10 H 2.167540 2.518658 3.062658 1.092241 0.000000 11 H 2.141016 2.364552 2.500221 1.091910 1.746026 12 C 2.593382 3.489382 2.820858 1.519812 2.109167 13 H 3.519086 4.277829 3.795487 2.159481 2.443564 14 H 2.891736 3.893734 3.193974 2.182005 2.500015 15 C 2.537792 2.764244 3.464804 3.140536 2.800807 16 H 2.779614 2.560001 3.752148 3.450164 3.029541 17 H 2.820725 3.180230 3.818113 2.851764 2.235846 18 H 3.477757 3.740317 4.279053 4.148395 3.811180 19 O 2.449163 3.362707 2.737226 3.064220 3.364750 20 H 2.494122 3.508194 2.398613 3.083915 3.658644 21 O 3.066804 3.973590 2.735152 2.453170 3.361810 22 O 3.105579 4.096373 2.523770 3.097223 4.028705 11 12 13 14 15 11 H 0.000000 12 C 2.129243 0.000000 13 H 2.428984 1.088923 0.000000 14 H 3.057456 1.086058 1.786471 0.000000 15 C 4.050948 3.940131 4.713887 3.606448 0.000000 16 H 4.149192 4.556710 5.266886 4.429350 1.090429 17 H 3.799835 3.480908 4.070120 3.109558 1.089425 18 H 5.105009 4.754099 5.540150 4.224892 1.089538 19 O 4.081135 3.031485 4.027137 2.391194 2.348409 20 H 3.983794 2.810906 3.854848 2.293704 3.185630 21 O 2.688125 1.450868 2.007065 2.061669 4.934259 22 O 3.543727 2.295927 3.118846 2.401349 4.852624 16 17 18 19 20 16 H 0.000000 17 H 1.772900 0.000000 18 H 1.769939 1.759159 0.000000 19 O 3.313576 2.596153 2.591254 0.000000 20 H 4.057112 3.404385 3.523874 0.962559 0.000000 21 O 5.539667 4.697316 5.703299 3.537580 2.921153 22 O 5.554640 4.837742 5.455929 2.998795 2.145540 21 22 21 O 0.000000 22 O 1.301374 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.729410 -1.924678 1.071742 2 6 0 2.287809 -1.082192 0.659932 3 1 0 2.831774 -0.602212 1.475054 4 1 0 3.007921 -1.469002 -0.060293 5 6 0 1.340378 -0.101311 -0.031212 6 6 0 0.306363 0.390989 0.996830 7 1 0 0.854603 0.877026 1.806925 8 1 0 -0.172271 -0.483015 1.446743 9 6 0 -0.771109 1.362965 0.516862 10 1 0 -0.315921 2.230971 0.034823 11 1 0 -1.304779 1.745267 1.389392 12 6 0 -1.796741 0.813147 -0.460689 13 1 0 -2.553154 1.563283 -0.686278 14 1 0 -1.345324 0.442307 -1.376234 15 6 0 2.132326 1.048790 -0.638268 16 1 0 2.648740 1.615758 0.136909 17 1 0 1.482033 1.723733 -1.193622 18 1 0 2.873891 0.657092 -1.333788 19 8 0 0.710274 -0.754242 -1.130069 20 1 0 0.005619 -1.317818 -0.794865 21 8 0 -2.559893 -0.270508 0.129488 22 8 0 -1.992468 -1.431880 -0.021573 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6133242 1.0619229 0.9380862 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 508.8351578139 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 = 508.8193342043 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r001-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000159 0.000017 -0.000527 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.047809216 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000044109 0.000032811 -0.000018599 2 6 0.000050775 -0.000057149 0.000029795 3 1 -0.000015114 -0.000033012 -0.000029152 4 1 -0.000037837 0.000017819 0.000039305 5 6 0.000057145 0.000102560 0.000068083 6 6 0.000017968 -0.000013278 -0.000019345 7 1 -0.000015412 -0.000022401 -0.000052728 8 1 0.000041540 0.000071740 -0.000006256 9 6 -0.000036133 0.000003209 0.000006412 10 1 0.000001942 -0.000052905 0.000034603 11 1 0.000015143 -0.000014950 -0.000036977 12 6 0.000016026 0.000131017 -0.000015770 13 1 0.000047029 -0.000000854 0.000006725 14 1 -0.000067318 -0.000004914 0.000058219 15 6 -0.000005059 0.000059128 0.000028374 16 1 -0.000014126 -0.000011656 -0.000044678 17 1 0.000019784 -0.000018380 0.000025441 18 1 -0.000037585 0.000018137 0.000035718 19 8 -0.000089659 -0.000164219 0.000010875 20 1 0.000018363 0.000059296 -0.000093003 21 8 0.000102671 -0.000122005 -0.000083975 22 8 -0.000114252 0.000020004 0.000056934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164219 RMS 0.000053398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260798 RMS 0.000047893 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 DE= -1.96D-06 DEPred=-2.16D-06 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 4.1964D-01 6.4947D-02 Trust test= 9.08D-01 RLast= 2.16D-02 DXMaxT set to 2.50D-01 ITU= 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00165 0.00272 0.00355 0.00512 0.00693 Eigenvalues --- 0.01147 0.02090 0.03263 0.03576 0.04658 Eigenvalues --- 0.04675 0.04883 0.05434 0.05446 0.05508 Eigenvalues --- 0.05612 0.05678 0.05886 0.07002 0.07010 Eigenvalues --- 0.09034 0.09161 0.11683 0.12704 0.13554 Eigenvalues --- 0.14276 0.15938 0.15950 0.15997 0.16001 Eigenvalues --- 0.16014 0.16038 0.16987 0.17238 0.17607 Eigenvalues --- 0.23022 0.26102 0.27630 0.27906 0.29114 Eigenvalues --- 0.29311 0.30764 0.31466 0.33845 0.33981 Eigenvalues --- 0.34020 0.34067 0.34131 0.34188 0.34264 Eigenvalues --- 0.34325 0.34349 0.34492 0.34845 0.35494 Eigenvalues --- 0.36424 0.42290 0.50643 0.53903 0.56200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.17390483D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96266 0.05755 0.00263 -0.01156 -0.01129 Iteration 1 RMS(Cart)= 0.00356308 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06247 -0.00006 0.00003 -0.00016 -0.00012 2.06235 R2 2.06206 -0.00004 0.00004 -0.00014 -0.00010 2.06196 R3 2.05877 -0.00006 0.00003 -0.00015 -0.00012 2.05865 R4 2.88914 0.00006 0.00012 0.00004 0.00015 2.88929 R5 2.90823 -0.00005 0.00008 -0.00031 -0.00022 2.90800 R6 2.87737 0.00000 0.00009 -0.00009 0.00000 2.87737 R7 2.69300 0.00014 0.00002 0.00005 0.00007 2.69307 R8 2.06409 -0.00006 0.00003 -0.00018 -0.00014 2.06395 R9 2.06612 -0.00008 0.00004 -0.00015 -0.00012 2.06600 R10 2.88829 -0.00001 0.00006 -0.00017 -0.00011 2.88817 R11 2.06404 -0.00006 0.00004 -0.00019 -0.00015 2.06389 R12 2.06341 -0.00004 0.00004 -0.00014 -0.00010 2.06331 R13 2.87203 -0.00001 0.00009 -0.00016 -0.00007 2.87196 R14 2.05777 -0.00003 0.00003 -0.00011 -0.00007 2.05769 R15 2.05235 -0.00007 0.00005 -0.00014 -0.00009 2.05226 R16 2.74174 0.00007 0.00001 -0.00018 -0.00017 2.74157 R17 2.06061 -0.00004 0.00003 -0.00011 -0.00008 2.06053 R18 2.05872 -0.00004 0.00004 -0.00013 -0.00009 2.05863 R19 2.05893 -0.00005 0.00004 -0.00014 -0.00010 2.05883 R20 1.81897 -0.00008 0.00005 -0.00015 -0.00010 1.81888 R21 2.45924 -0.00007 0.00003 0.00001 0.00003 2.45927 A1 1.88887 -0.00002 -0.00002 0.00010 0.00008 1.88895 A2 1.88973 -0.00001 -0.00002 -0.00006 -0.00009 1.88964 A3 1.92705 0.00002 0.00001 0.00010 0.00012 1.92717 A4 1.89706 -0.00001 -0.00002 0.00001 -0.00001 1.89705 A5 1.94379 0.00002 0.00004 0.00006 0.00010 1.94389 A6 1.91617 0.00000 0.00001 -0.00021 -0.00021 1.91596 A7 1.89612 0.00003 0.00003 -0.00002 0.00000 1.89612 A8 1.92040 0.00003 0.00002 -0.00006 -0.00004 1.92035 A9 1.90565 -0.00003 0.00004 -0.00011 -0.00007 1.90558 A10 1.95429 -0.00007 -0.00004 -0.00025 -0.00029 1.95400 A11 1.94398 0.00002 -0.00003 0.00009 0.00006 1.94403 A12 1.84276 0.00002 -0.00001 0.00036 0.00035 1.84311 A13 1.87606 -0.00003 0.00003 -0.00023 -0.00021 1.87585 A14 1.88947 0.00002 0.00001 0.00002 0.00003 1.88950 A15 2.05704 0.00002 -0.00004 -0.00001 -0.00005 2.05699 A16 1.84444 0.00000 -0.00002 0.00007 0.00004 1.84449 A17 1.87944 -0.00001 0.00001 -0.00016 -0.00015 1.87929 A18 1.90601 0.00000 0.00002 0.00031 0.00033 1.90634 A19 1.92856 -0.00009 -0.00001 -0.00038 -0.00039 1.92817 A20 1.89259 -0.00002 0.00001 0.00025 0.00026 1.89285 A21 2.03494 0.00017 0.00000 0.00017 0.00017 2.03511 A22 1.85261 0.00003 -0.00002 0.00005 0.00003 1.85264 A23 1.85967 -0.00002 -0.00002 -0.00003 -0.00006 1.85961 A24 1.88684 -0.00007 0.00004 -0.00006 -0.00002 1.88682 A25 1.93137 -0.00005 0.00000 -0.00014 -0.00014 1.93123 A26 1.96628 0.00004 -0.00001 0.00009 0.00009 1.96636 A27 1.94285 0.00008 0.00003 0.00012 0.00015 1.94300 A28 1.92763 0.00000 -0.00004 -0.00008 -0.00012 1.92750 A29 1.80638 -0.00002 0.00000 0.00012 0.00012 1.80651 A30 1.88232 -0.00005 0.00002 -0.00012 -0.00010 1.88222 A31 1.93439 0.00003 0.00001 0.00016 0.00017 1.93455 A32 1.93985 -0.00001 0.00000 -0.00009 -0.00008 1.93977 A33 1.91448 -0.00001 0.00003 -0.00007 -0.00004 1.91444 A34 1.89964 -0.00001 -0.00001 0.00006 0.00005 1.89969 A35 1.89484 -0.00001 -0.00001 -0.00004 -0.00006 1.89478 A36 1.87925 0.00000 -0.00002 -0.00002 -0.00004 1.87921 A37 1.90014 0.00012 0.00009 0.00057 0.00066 1.90080 A38 1.97141 0.00026 0.00005 0.00044 0.00049 1.97190 D1 1.02584 0.00003 0.00002 -0.00074 -0.00072 1.02512 D2 -3.11222 -0.00002 0.00000 -0.00111 -0.00111 -3.11333 D3 -1.09739 0.00000 0.00002 -0.00077 -0.00075 -1.09814 D4 -1.07312 0.00003 0.00001 -0.00097 -0.00097 -1.07409 D5 1.07201 -0.00003 -0.00002 -0.00134 -0.00135 1.07065 D6 3.08684 0.00000 0.00000 -0.00100 -0.00100 3.08584 D7 3.10808 0.00003 0.00000 -0.00089 -0.00088 3.10720 D8 -1.02998 -0.00002 -0.00002 -0.00125 -0.00127 -1.03125 D9 0.98486 0.00000 0.00000 -0.00092 -0.00092 0.98394 D10 1.04077 0.00000 -0.00017 -0.00343 -0.00359 1.03718 D11 -0.94408 0.00001 -0.00016 -0.00340 -0.00356 -0.94764 D12 -3.11678 -0.00002 -0.00015 -0.00384 -0.00400 -3.12078 D13 -1.08379 0.00000 -0.00018 -0.00317 -0.00335 -1.08714 D14 -3.06864 0.00001 -0.00017 -0.00315 -0.00332 -3.07196 D15 1.04184 -0.00003 -0.00017 -0.00359 -0.00376 1.03809 D16 3.14040 0.00000 -0.00012 -0.00352 -0.00364 3.13676 D17 1.15554 0.00001 -0.00011 -0.00349 -0.00360 1.15194 D18 -1.01716 -0.00002 -0.00011 -0.00394 -0.00404 -1.02120 D19 -1.09389 0.00000 0.00006 -0.00086 -0.00080 -1.09469 D20 3.07439 0.00000 0.00007 -0.00098 -0.00091 3.07348 D21 0.99821 0.00000 0.00007 -0.00085 -0.00079 0.99742 D22 1.01667 0.00000 0.00008 -0.00109 -0.00102 1.01566 D23 -1.09823 0.00000 0.00009 -0.00122 -0.00113 -1.09937 D24 3.10877 0.00000 0.00009 -0.00109 -0.00101 3.10777 D25 3.13508 0.00000 0.00001 -0.00090 -0.00089 3.13419 D26 1.02018 0.00000 0.00002 -0.00103 -0.00101 1.01917 D27 -1.05600 0.00001 0.00002 -0.00090 -0.00088 -1.05688 D28 1.36149 0.00002 0.00009 0.00542 0.00551 1.36700 D29 -0.73252 -0.00001 0.00005 0.00546 0.00551 -0.72700 D30 -2.85760 0.00005 0.00013 0.00549 0.00562 -2.85198 D31 -0.94622 0.00002 0.00005 -0.00183 -0.00178 -0.94799 D32 -2.96994 0.00005 0.00007 -0.00182 -0.00175 -2.97169 D33 1.17996 0.00004 0.00001 -0.00206 -0.00205 1.17792 D34 1.17768 -0.00002 0.00007 -0.00228 -0.00221 1.17547 D35 -0.84604 0.00001 0.00009 -0.00227 -0.00218 -0.84822 D36 -2.97932 0.00000 0.00003 -0.00251 -0.00248 -2.98181 D37 -3.11068 -0.00002 0.00006 -0.00213 -0.00207 -3.11275 D38 1.14878 0.00001 0.00008 -0.00212 -0.00204 1.14674 D39 -0.98450 0.00000 0.00002 -0.00236 -0.00234 -0.98684 D40 3.07589 0.00004 0.00015 0.00301 0.00316 3.07905 D41 -1.03976 0.00003 0.00009 0.00287 0.00296 -1.03680 D42 1.07724 0.00004 0.00013 0.00288 0.00300 1.08025 D43 -1.04535 0.00002 0.00011 0.00261 0.00272 -1.04263 D44 1.12219 0.00000 0.00005 0.00246 0.00251 1.12470 D45 -3.04400 0.00002 0.00009 0.00247 0.00256 -3.04144 D46 0.93961 0.00000 0.00010 0.00261 0.00271 0.94232 D47 3.10715 -0.00001 0.00005 0.00247 0.00251 3.10966 D48 -1.05904 0.00001 0.00008 0.00248 0.00256 -1.05648 D49 -1.52589 -0.00004 -0.00012 0.00131 0.00119 -1.52470 D50 2.68224 0.00000 -0.00013 0.00135 0.00121 2.68345 D51 0.63942 0.00003 -0.00010 0.00143 0.00133 0.64076 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.009565 0.001800 NO RMS Displacement 0.003564 0.001200 NO Predicted change in Energy=-6.412357D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.721808 -1.939551 1.068832 2 6 0 2.284646 -1.098319 0.660690 3 1 0 2.829859 -0.623728 1.478060 4 1 0 3.003761 -1.486062 -0.059936 5 6 0 1.342835 -0.110586 -0.028556 6 6 0 0.309061 0.382279 0.999280 7 1 0 0.858214 0.859434 1.813923 8 1 0 -0.176862 -0.491167 1.442261 9 6 0 -0.759890 1.364918 0.522167 10 1 0 -0.296583 2.233399 0.048976 11 1 0 -1.295037 1.744115 1.395083 12 6 0 -1.784610 0.829725 -0.464360 13 1 0 -2.533160 1.587736 -0.689661 14 1 0 -1.331320 0.460564 -1.379603 15 6 0 2.141014 1.038593 -0.629158 16 1 0 2.657510 1.600771 0.149387 17 1 0 1.494928 1.717977 -1.183915 18 1 0 2.882940 0.646498 -1.323987 19 8 0 0.712083 -0.756610 -1.131168 20 1 0 0.001010 -1.314706 -0.800528 21 8 0 -2.560307 -0.250847 0.114788 22 8 0 -2.001747 -1.416220 -0.038620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091347 0.000000 3 H 1.768229 1.091140 0.000000 4 H 1.767250 1.089392 1.771805 0.000000 5 C 2.166332 1.528948 2.178175 2.156755 0.000000 6 C 2.718748 2.491937 2.756031 3.445874 1.538848 7 H 3.022461 2.682806 2.489971 3.689996 2.137879 8 H 2.417067 2.653018 3.009854 3.655513 2.148865 9 C 4.168595 3.918664 4.213638 4.757310 2.627140 10 H 4.746317 4.258789 4.469910 4.973784 2.861463 11 H 4.772545 4.629567 4.756925 5.570529 3.524916 12 C 4.723826 4.641329 5.213333 5.334316 3.294696 13 H 5.799898 5.678873 6.192864 6.364141 4.283072 14 H 4.590967 4.434876 5.163074 4.931917 3.050024 15 C 3.453729 2.500146 2.770954 2.728045 1.522638 16 H 3.775553 2.772282 2.596820 3.113237 2.165359 17 H 4.301611 3.457997 3.788368 3.715612 2.168324 18 H 3.709644 2.709480 3.076972 2.481982 2.150171 19 O 2.694233 2.408417 3.363138 2.632760 1.425113 20 H 2.616502 2.719738 3.697540 3.097475 1.961209 21 O 4.700897 4.948716 5.572382 5.702205 3.908291 22 O 3.919845 4.354682 5.125697 5.006040 3.590405 6 7 8 9 10 6 C 0.000000 7 H 1.092195 0.000000 8 H 1.093280 1.741735 0.000000 9 C 1.528356 2.131293 2.152103 0.000000 10 H 2.167147 2.517216 3.062489 1.092164 0.000000 11 H 2.141118 2.365286 2.499805 1.091858 1.745942 12 C 2.593435 3.489409 2.822200 1.519776 2.109037 13 H 3.519072 4.277824 3.797245 2.159320 2.442283 14 H 2.890685 3.892527 3.193976 2.181999 2.500892 15 C 2.537442 2.765198 3.464606 3.138038 2.798090 16 H 2.778895 2.560806 3.752518 3.445753 3.022741 17 H 2.820764 3.182693 3.817328 2.849486 2.234992 18 H 3.477389 3.740499 4.278877 4.146639 3.809546 19 O 2.449143 3.362515 2.735547 3.066122 3.369021 20 H 2.492782 3.506713 2.395820 3.083647 3.660501 21 O 3.068623 3.975685 2.738749 2.453193 3.361586 22 O 3.106713 4.097547 2.525655 3.097002 4.029266 11 12 13 14 15 11 H 0.000000 12 C 2.129159 0.000000 13 H 2.429724 1.088884 0.000000 14 H 3.057401 1.086012 1.786325 0.000000 15 C 4.049909 3.934629 4.706711 3.599221 0.000000 16 H 4.146678 4.550124 5.258064 4.421385 1.090388 17 H 3.799449 3.473056 4.060387 3.099525 1.089379 18 H 5.104272 4.749584 5.533754 4.218726 1.089485 19 O 4.082168 3.032254 4.027716 2.391387 2.348746 20 H 3.982064 2.810700 3.854670 2.293909 3.185436 21 O 2.686994 1.450778 2.007054 2.061485 4.931383 22 O 3.541562 2.296231 3.119297 2.402089 4.851527 16 17 18 19 20 16 H 0.000000 17 H 1.772859 0.000000 18 H 1.769826 1.759052 0.000000 19 O 3.313872 2.595998 2.592008 0.000000 20 H 4.057011 3.402344 3.525032 0.962507 0.000000 21 O 5.536723 4.691250 5.701249 3.537901 2.920607 22 O 5.553941 4.833387 5.455927 2.998937 2.145190 21 22 21 O 0.000000 22 O 1.301391 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.737031 -1.921075 1.075580 2 6 0 2.292159 -1.078303 0.660122 3 1 0 2.837058 -0.594776 1.472448 4 1 0 3.011288 -1.465232 -0.060928 5 6 0 1.340541 -0.101661 -0.031453 6 6 0 0.307184 0.389988 0.997386 7 1 0 0.855994 0.876091 1.806955 8 1 0 -0.170663 -0.484227 1.447577 9 6 0 -0.770715 1.361915 0.518466 10 1 0 -0.315562 2.230815 0.038183 11 1 0 -1.305232 1.742564 1.391135 12 6 0 -1.795316 0.813278 -0.460773 13 1 0 -2.550221 1.564451 -0.687768 14 1 0 -1.342889 0.441811 -1.375510 15 6 0 2.128021 1.049571 -0.642162 16 1 0 2.643417 1.620235 0.130919 17 1 0 1.474877 1.720845 -1.198525 18 1 0 2.870090 0.658613 -1.337477 19 8 0 0.710252 -0.758980 -1.127635 20 1 0 0.004535 -1.320179 -0.790825 21 8 0 -2.560897 -0.269319 0.127976 22 8 0 -1.994476 -1.431533 -0.020501 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6138245 1.0615227 0.9379202 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 508.8224522792 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 = 508.8066246354 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r001-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000491 -0.000236 -0.000185 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.047809986 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000015006 0.000011394 -0.000005420 2 6 0.000010585 -0.000032415 -0.000020714 3 1 -0.000002907 -0.000012111 -0.000005955 4 1 -0.000007815 0.000000920 0.000015589 5 6 0.000049257 0.000067304 0.000122005 6 6 -0.000000861 -0.000007603 -0.000019544 7 1 -0.000004220 -0.000001020 -0.000005880 8 1 0.000004675 0.000028794 0.000002535 9 6 -0.000047684 -0.000035420 -0.000024226 10 1 0.000007748 -0.000004275 0.000020954 11 1 0.000003541 -0.000005174 -0.000005644 12 6 0.000068843 0.000108311 -0.000024444 13 1 0.000006849 -0.000007145 0.000014147 14 1 -0.000029970 -0.000008504 0.000014333 15 6 -0.000002563 0.000006926 -0.000025059 16 1 -0.000006157 -0.000005067 -0.000014406 17 1 0.000009326 -0.000001884 0.000010967 18 1 -0.000007819 0.000011221 0.000007492 19 8 -0.000029048 -0.000091890 -0.000042654 20 1 0.000007879 0.000036154 -0.000037420 21 8 0.000016972 -0.000154411 -0.000008448 22 8 -0.000061634 0.000095893 0.000031791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154411 RMS 0.000039390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115209 RMS 0.000023565 Search for a local minimum. Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 DE= -7.70D-07 DEPred=-6.41D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.86D-02 DXMaxT set to 2.50D-01 ITU= 0 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00131 0.00269 0.00356 0.00513 0.00657 Eigenvalues --- 0.01152 0.02084 0.03314 0.03564 0.04666 Eigenvalues --- 0.04836 0.04950 0.05444 0.05475 0.05514 Eigenvalues --- 0.05614 0.05681 0.05912 0.07038 0.07201 Eigenvalues --- 0.09045 0.09208 0.11706 0.12699 0.13471 Eigenvalues --- 0.14354 0.15951 0.15989 0.15997 0.16006 Eigenvalues --- 0.16022 0.16081 0.16976 0.17300 0.17494 Eigenvalues --- 0.23022 0.26009 0.27750 0.28194 0.29118 Eigenvalues --- 0.29396 0.31153 0.32545 0.33959 0.34004 Eigenvalues --- 0.34078 0.34123 0.34146 0.34209 0.34267 Eigenvalues --- 0.34328 0.34349 0.34569 0.35094 0.35362 Eigenvalues --- 0.36670 0.42449 0.49207 0.53249 0.57483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.05783660D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41094 -0.35948 -0.08396 0.02350 0.00900 Iteration 1 RMS(Cart)= 0.00189459 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06235 -0.00002 -0.00006 -0.00002 -0.00008 2.06227 R2 2.06196 -0.00001 -0.00005 0.00001 -0.00005 2.06191 R3 2.05865 -0.00002 -0.00006 0.00000 -0.00006 2.05859 R4 2.88929 0.00002 0.00005 0.00005 0.00011 2.88940 R5 2.90800 0.00002 -0.00008 0.00006 -0.00002 2.90798 R6 2.87737 0.00001 0.00000 0.00005 0.00005 2.87742 R7 2.69307 0.00010 0.00003 0.00019 0.00022 2.69329 R8 2.06395 -0.00001 -0.00007 0.00003 -0.00004 2.06391 R9 2.06600 -0.00002 -0.00005 -0.00002 -0.00008 2.06592 R10 2.88817 0.00001 -0.00004 0.00003 -0.00001 2.88816 R11 2.06389 -0.00001 -0.00008 0.00003 -0.00005 2.06384 R12 2.06331 -0.00001 -0.00005 0.00001 -0.00004 2.06327 R13 2.87196 -0.00003 -0.00006 -0.00008 -0.00014 2.87182 R14 2.05769 -0.00001 -0.00003 -0.00002 -0.00006 2.05763 R15 2.05226 -0.00002 -0.00006 0.00002 -0.00003 2.05223 R16 2.74157 0.00008 -0.00009 0.00019 0.00010 2.74167 R17 2.06053 -0.00002 -0.00004 -0.00001 -0.00005 2.06048 R18 2.05863 -0.00001 -0.00005 0.00000 -0.00005 2.05857 R19 2.05883 -0.00001 -0.00005 0.00001 -0.00005 2.05878 R20 1.81888 -0.00004 -0.00006 -0.00004 -0.00009 1.81878 R21 2.45927 -0.00012 -0.00001 -0.00014 -0.00015 2.45912 A1 1.88895 -0.00001 0.00004 -0.00003 0.00001 1.88896 A2 1.88964 -0.00001 -0.00004 -0.00003 -0.00006 1.88957 A3 1.92717 0.00001 0.00005 0.00001 0.00006 1.92723 A4 1.89705 -0.00001 0.00000 -0.00002 -0.00003 1.89702 A5 1.94389 0.00001 0.00004 0.00002 0.00005 1.94394 A6 1.91596 0.00001 -0.00008 0.00004 -0.00004 1.91593 A7 1.89612 0.00001 -0.00002 0.00017 0.00015 1.89627 A8 1.92035 0.00001 -0.00005 0.00012 0.00007 1.92042 A9 1.90558 -0.00002 -0.00006 -0.00020 -0.00026 1.90532 A10 1.95400 -0.00001 -0.00009 0.00011 0.00002 1.95402 A11 1.94403 0.00002 0.00005 0.00002 0.00007 1.94411 A12 1.84311 -0.00001 0.00017 -0.00024 -0.00007 1.84304 A13 1.87585 -0.00002 -0.00010 -0.00004 -0.00014 1.87571 A14 1.88950 0.00000 -0.00002 0.00010 0.00008 1.88958 A15 2.05699 0.00005 0.00005 0.00017 0.00023 2.05722 A16 1.84449 0.00001 0.00001 -0.00007 -0.00005 1.84444 A17 1.87929 -0.00002 -0.00006 -0.00014 -0.00020 1.87908 A18 1.90634 -0.00002 0.00010 -0.00004 0.00006 1.90640 A19 1.92817 -0.00004 -0.00014 -0.00009 -0.00023 1.92794 A20 1.89285 -0.00001 0.00011 -0.00013 -0.00003 1.89282 A21 2.03511 0.00008 0.00005 0.00026 0.00031 2.03542 A22 1.85264 0.00001 0.00001 -0.00008 -0.00007 1.85257 A23 1.85961 0.00000 0.00001 0.00013 0.00014 1.85975 A24 1.88682 -0.00004 -0.00004 -0.00011 -0.00015 1.88667 A25 1.93123 -0.00001 -0.00003 -0.00001 -0.00004 1.93119 A26 1.96636 0.00003 0.00002 0.00023 0.00025 1.96661 A27 1.94300 0.00000 0.00002 -0.00004 -0.00002 1.94298 A28 1.92750 0.00000 -0.00005 0.00005 0.00001 1.92751 A29 1.80651 -0.00001 0.00013 -0.00027 -0.00015 1.80636 A30 1.88222 -0.00001 -0.00007 -0.00001 -0.00009 1.88213 A31 1.93455 0.00000 0.00008 -0.00005 0.00004 1.93459 A32 1.93977 0.00000 -0.00002 -0.00001 -0.00003 1.93974 A33 1.91444 0.00001 -0.00003 0.00012 0.00009 1.91453 A34 1.89969 -0.00001 0.00002 -0.00004 -0.00002 1.89967 A35 1.89478 -0.00001 -0.00003 -0.00002 -0.00005 1.89473 A36 1.87921 0.00000 -0.00003 0.00000 -0.00003 1.87919 A37 1.90080 0.00004 0.00034 -0.00001 0.00034 1.90113 A38 1.97190 0.00005 0.00024 -0.00023 0.00001 1.97191 D1 1.02512 0.00001 -0.00034 -0.00034 -0.00068 1.02444 D2 -3.11333 0.00000 -0.00050 -0.00001 -0.00051 -3.11384 D3 -1.09814 -0.00001 -0.00035 -0.00034 -0.00070 -1.09883 D4 -1.07409 0.00001 -0.00044 -0.00032 -0.00076 -1.07485 D5 1.07065 0.00000 -0.00060 0.00000 -0.00060 1.07006 D6 3.08584 -0.00001 -0.00045 -0.00033 -0.00078 3.08506 D7 3.10720 0.00001 -0.00041 -0.00033 -0.00074 3.10646 D8 -1.03125 0.00000 -0.00057 -0.00001 -0.00057 -1.03182 D9 0.98394 -0.00001 -0.00042 -0.00034 -0.00076 0.98318 D10 1.03718 0.00001 -0.00147 -0.00024 -0.00170 1.03547 D11 -0.94764 0.00001 -0.00143 -0.00018 -0.00161 -0.94925 D12 -3.12078 0.00000 -0.00159 -0.00034 -0.00193 -3.12271 D13 -1.08714 -0.00001 -0.00133 -0.00058 -0.00191 -1.08905 D14 -3.07196 0.00000 -0.00129 -0.00053 -0.00181 -3.07377 D15 1.03809 -0.00001 -0.00145 -0.00068 -0.00213 1.03595 D16 3.13676 0.00000 -0.00152 -0.00036 -0.00188 3.13487 D17 1.15194 0.00001 -0.00148 -0.00031 -0.00179 1.15015 D18 -1.02120 0.00000 -0.00164 -0.00047 -0.00211 -1.02331 D19 -1.09469 -0.00001 -0.00047 -0.00005 -0.00051 -1.09520 D20 3.07348 -0.00001 -0.00054 0.00005 -0.00049 3.07299 D21 0.99742 -0.00001 -0.00047 -0.00003 -0.00050 0.99692 D22 1.01566 0.00000 -0.00059 0.00033 -0.00026 1.01540 D23 -1.09937 0.00000 -0.00066 0.00042 -0.00024 -1.09960 D24 3.10777 0.00000 -0.00059 0.00035 -0.00025 3.10752 D25 3.13419 0.00001 -0.00047 0.00026 -0.00021 3.13399 D26 1.01917 0.00001 -0.00054 0.00036 -0.00018 1.01899 D27 -1.05688 0.00001 -0.00047 0.00028 -0.00019 -1.05707 D28 1.36700 0.00002 0.00243 0.00188 0.00432 1.37131 D29 -0.72700 0.00001 0.00247 0.00179 0.00426 -0.72275 D30 -2.85198 0.00002 0.00244 0.00179 0.00423 -2.84775 D31 -0.94799 0.00000 -0.00074 -0.00067 -0.00141 -0.94940 D32 -2.97169 0.00002 -0.00073 -0.00045 -0.00118 -2.97286 D33 1.17792 0.00003 -0.00080 -0.00037 -0.00117 1.17675 D34 1.17547 -0.00001 -0.00088 -0.00073 -0.00160 1.17387 D35 -0.84822 0.00001 -0.00087 -0.00050 -0.00137 -0.84960 D36 -2.98181 0.00002 -0.00094 -0.00043 -0.00137 -2.98317 D37 -3.11275 -0.00002 -0.00084 -0.00090 -0.00174 -3.11449 D38 1.14674 0.00000 -0.00084 -0.00068 -0.00151 1.14523 D39 -0.98684 0.00000 -0.00090 -0.00060 -0.00150 -0.98835 D40 3.07905 0.00000 0.00122 0.00020 0.00143 3.08047 D41 -1.03680 0.00001 0.00115 0.00044 0.00159 -1.03521 D42 1.08025 0.00002 0.00108 0.00056 0.00164 1.08189 D43 -1.04263 0.00000 0.00108 0.00037 0.00145 -1.04118 D44 1.12470 0.00001 0.00101 0.00061 0.00162 1.12632 D45 -3.04144 0.00001 0.00094 0.00073 0.00167 -3.03977 D46 0.94232 -0.00001 0.00108 0.00029 0.00137 0.94369 D47 3.10966 0.00000 0.00100 0.00053 0.00153 3.11119 D48 -1.05648 0.00001 0.00093 0.00065 0.00158 -1.05490 D49 -1.52470 -0.00001 0.00088 0.00068 0.00156 -1.52314 D50 2.68345 0.00001 0.00084 0.00087 0.00171 2.68516 D51 0.64076 0.00002 0.00086 0.00094 0.00181 0.64256 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005574 0.001800 NO RMS Displacement 0.001895 0.001200 NO Predicted change in Energy=-2.131583D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.724286 -1.938985 1.070752 2 6 0 2.286054 -1.097745 0.661268 3 1 0 2.831683 -0.621947 1.477625 4 1 0 3.004769 -1.485688 -0.059601 5 6 0 1.342866 -0.111395 -0.028201 6 6 0 0.308906 0.381110 0.999606 7 1 0 0.858039 0.857796 1.814509 8 1 0 -0.177177 -0.492405 1.442175 9 6 0 -0.759774 1.364319 0.523078 10 1 0 -0.295962 2.233605 0.051925 11 1 0 -1.295737 1.742038 1.396109 12 6 0 -1.783687 0.830949 -0.465157 13 1 0 -2.531143 1.589891 -0.690810 14 1 0 -1.329809 0.461841 -1.380111 15 6 0 2.139511 1.038216 -0.630078 16 1 0 2.655439 1.601812 0.147779 17 1 0 1.492464 1.716224 -1.185344 18 1 0 2.881809 0.646474 -1.324669 19 8 0 0.712495 -0.759109 -1.130191 20 1 0 -0.000323 -1.314879 -0.799531 21 8 0 -2.561429 -0.249141 0.112273 22 8 0 -2.003124 -1.414768 -0.039452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091304 0.000000 3 H 1.768181 1.091116 0.000000 4 H 1.767148 1.089358 1.771742 0.000000 5 C 2.166394 1.529005 2.178245 2.156754 0.000000 6 C 2.718676 2.492107 2.756633 3.445944 1.538838 7 H 3.020851 2.682039 2.489659 3.689533 2.137749 8 H 2.417873 2.654008 3.011856 3.656053 2.148885 9 C 4.169210 3.918919 4.213665 4.757503 2.627306 10 H 4.746569 4.258638 4.468664 4.973973 2.862028 11 H 4.772455 4.629642 4.757170 5.570606 3.525067 12 C 4.726249 4.642358 5.214110 5.334847 3.294583 13 H 5.802132 5.679515 6.193079 6.364270 4.282683 14 H 4.593277 4.435539 5.163261 4.932057 3.049500 15 C 3.453833 2.500276 2.770858 2.728407 1.522665 16 H 3.775734 2.772675 2.597047 3.114112 2.165386 17 H 4.301658 3.458061 3.788397 3.715724 2.168306 18 H 3.709784 2.709459 3.076402 2.482263 2.150242 19 O 2.694435 2.408337 3.363104 2.632223 1.425230 20 H 2.619493 2.721874 3.699439 3.099556 1.961499 21 O 4.705486 4.951728 5.575735 5.704484 3.909248 22 O 3.924403 4.357586 5.128883 5.008435 3.590899 6 7 8 9 10 6 C 0.000000 7 H 1.092173 0.000000 8 H 1.093239 1.741650 0.000000 9 C 1.528351 2.131121 2.152111 0.000000 10 H 2.166958 2.516202 3.062358 1.092138 0.000000 11 H 2.141079 2.365522 2.499207 1.091838 1.745857 12 C 2.593614 3.489457 2.823129 1.519701 2.109062 13 H 3.519167 4.277749 3.798255 2.159203 2.441732 14 H 2.890494 3.892178 3.194440 2.182095 2.501743 15 C 2.537475 2.765995 3.464691 3.137191 2.797430 16 H 2.778839 2.561679 3.752988 3.443970 3.019788 17 H 2.820877 3.184103 3.817014 2.848704 2.235393 18 H 3.477428 3.740955 4.279003 4.146155 3.809492 19 O 2.449289 3.362561 2.734907 3.067543 3.372050 20 H 2.491766 3.505782 2.394366 3.082883 3.661165 21 O 3.069755 3.976892 2.740889 2.453156 3.361549 22 O 3.106493 4.097312 2.525877 3.096076 4.029067 11 12 13 14 15 11 H 0.000000 12 C 2.128964 0.000000 13 H 2.429940 1.088853 0.000000 14 H 3.057362 1.085995 1.786291 0.000000 15 C 4.049905 3.932130 4.703514 3.595962 0.000000 16 H 4.146056 4.547061 5.253952 4.417713 1.090359 17 H 3.799819 3.469228 4.055852 3.094614 1.089351 18 H 5.104389 4.747594 5.530991 4.216028 1.089461 19 O 4.083004 3.033394 4.028901 2.392527 2.348801 20 H 3.980412 2.810120 3.854162 2.293762 3.185069 21 O 2.686076 1.450828 2.006962 2.061453 4.930234 22 O 3.539302 2.296219 3.119462 2.402578 4.850505 16 17 18 19 20 16 H 0.000000 17 H 1.772799 0.000000 18 H 1.769750 1.758994 0.000000 19 O 3.313938 2.595894 2.592182 0.000000 20 H 4.056792 3.400714 3.525530 0.962459 0.000000 21 O 5.535612 4.688338 5.700506 3.538695 2.920008 22 O 5.553109 4.830664 5.455554 2.999031 2.144507 21 22 21 O 0.000000 22 O 1.301311 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.741293 -1.919081 1.077498 2 6 0 2.294652 -1.076098 0.660221 3 1 0 2.840002 -0.590797 1.471152 4 1 0 3.013311 -1.463001 -0.061262 5 6 0 1.340772 -0.101637 -0.031440 6 6 0 0.307370 0.389316 0.997671 7 1 0 0.856211 0.875523 1.807127 8 1 0 -0.169910 -0.485132 1.447910 9 6 0 -0.771059 1.361019 0.519509 10 1 0 -0.316138 2.230880 0.040810 11 1 0 -1.306241 1.740111 1.392423 12 6 0 -1.794956 0.813287 -0.460857 13 1 0 -2.549333 1.564868 -0.688111 14 1 0 -1.342103 0.441891 -1.375392 15 6 0 2.125744 1.050312 -0.644090 16 1 0 2.640537 1.622926 0.127910 17 1 0 1.470999 1.719637 -1.200865 18 1 0 2.868127 0.659964 -1.339374 19 8 0 0.710817 -0.761344 -1.126530 20 1 0 0.003825 -1.320564 -0.789244 21 8 0 -2.561678 -0.269152 0.126821 22 8 0 -1.994854 -1.431306 -0.019874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6141777 1.0612032 0.9377863 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 508.8065625336 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 = 508.7907336527 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r001-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000191 -0.000098 -0.000178 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.047810181 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005234 -0.000002035 -0.000000296 2 6 -0.000015017 0.000007716 -0.000016864 3 1 0.000004836 0.000000543 0.000007908 4 1 0.000001618 0.000000729 -0.000002934 5 6 0.000022110 0.000015627 0.000051311 6 6 0.000015964 -0.000008220 -0.000015696 7 1 0.000003296 0.000006499 0.000009200 8 1 -0.000001912 -0.000003458 0.000002867 9 6 -0.000017725 -0.000026598 -0.000023081 10 1 0.000004499 0.000009368 0.000001170 11 1 0.000000468 0.000002827 0.000011006 12 6 0.000046222 0.000069013 -0.000006184 13 1 -0.000002312 0.000005546 0.000003196 14 1 -0.000007863 -0.000007461 -0.000006383 15 6 -0.000003201 -0.000005233 -0.000003621 16 1 0.000006897 0.000006540 0.000005348 17 1 -0.000004234 0.000004423 0.000003077 18 1 -0.000000864 -0.000003426 -0.000000529 19 8 -0.000015234 -0.000020481 -0.000043422 20 1 -0.000006742 -0.000001292 0.000005804 21 8 -0.000000749 -0.000086878 0.000006159 22 8 -0.000024823 0.000036251 0.000011965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086878 RMS 0.000019938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059583 RMS 0.000009931 Search for a local minimum. Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 5 4 6 7 8 9 10 11 12 DE= -1.95D-07 DEPred=-2.13D-07 R= 9.15D-01 Trust test= 9.15D-01 RLast= 1.19D-02 DXMaxT set to 2.50D-01 ITU= 0 0 1 1 1 1 0 -1 0 -1 1 0 Eigenvalues --- 0.00139 0.00266 0.00347 0.00507 0.00638 Eigenvalues --- 0.01142 0.02076 0.03325 0.03553 0.04660 Eigenvalues --- 0.04758 0.04907 0.05414 0.05451 0.05511 Eigenvalues --- 0.05614 0.05680 0.05896 0.07076 0.07240 Eigenvalues --- 0.09032 0.09181 0.11637 0.12706 0.13375 Eigenvalues --- 0.14381 0.15955 0.15990 0.15997 0.16016 Eigenvalues --- 0.16036 0.16107 0.17104 0.17381 0.17651 Eigenvalues --- 0.22939 0.25712 0.27043 0.28355 0.29166 Eigenvalues --- 0.29622 0.31142 0.32556 0.33928 0.34007 Eigenvalues --- 0.34066 0.34114 0.34177 0.34222 0.34292 Eigenvalues --- 0.34306 0.34350 0.34601 0.35218 0.35581 Eigenvalues --- 0.37691 0.40670 0.47685 0.53067 0.56921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.92349737D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12740 -0.14690 -0.00264 0.01391 0.00822 Iteration 1 RMS(Cart)= 0.00018675 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 2.06227 0.00000 -0.00001 0.00001 0.00000 2.06227 R2 2.06191 0.00001 0.00000 0.00003 0.00002 2.06193 R3 2.05859 0.00000 -0.00001 0.00000 0.00000 2.05859 R4 2.88940 -0.00002 0.00002 -0.00010 -0.00008 2.88932 R5 2.90798 -0.00002 0.00001 -0.00010 -0.00009 2.90789 R6 2.87742 0.00000 0.00001 -0.00002 -0.00001 2.87741 R7 2.69329 0.00005 0.00004 0.00012 0.00016 2.69345 R8 2.06391 0.00001 0.00000 0.00003 0.00003 2.06394 R9 2.06592 0.00000 -0.00001 0.00001 0.00000 2.06592 R10 2.88816 0.00000 0.00000 0.00000 0.00001 2.88817 R11 2.06384 0.00001 0.00000 0.00002 0.00002 2.06386 R12 2.06327 0.00001 0.00000 0.00002 0.00002 2.06329 R13 2.87182 -0.00002 -0.00001 -0.00006 -0.00008 2.87174 R14 2.05763 0.00000 0.00000 0.00001 0.00000 2.05764 R15 2.05223 0.00001 0.00000 0.00001 0.00001 2.05224 R16 2.74167 0.00006 0.00003 0.00018 0.00020 2.74187 R17 2.06048 0.00001 -0.00001 0.00003 0.00003 2.06051 R18 2.05857 0.00000 0.00000 0.00001 0.00000 2.05858 R19 2.05878 0.00000 0.00000 0.00000 -0.00001 2.05878 R20 1.81878 0.00001 -0.00001 0.00002 0.00001 1.81879 R21 2.45912 -0.00004 -0.00003 -0.00004 -0.00007 2.45905 A1 1.88896 0.00000 -0.00001 0.00000 -0.00001 1.88895 A2 1.88957 0.00000 -0.00001 0.00003 0.00002 1.88959 A3 1.92723 -0.00001 0.00001 -0.00004 -0.00003 1.92719 A4 1.89702 0.00000 -0.00001 0.00001 0.00000 1.89703 A5 1.94394 0.00000 0.00001 0.00001 0.00002 1.94396 A6 1.91593 0.00000 0.00001 -0.00002 -0.00001 1.91592 A7 1.89627 0.00000 0.00003 -0.00003 0.00000 1.89628 A8 1.92042 0.00000 0.00002 0.00002 0.00004 1.92047 A9 1.90532 0.00000 -0.00002 -0.00003 -0.00005 1.90528 A10 1.95402 0.00000 -0.00001 0.00001 0.00000 1.95402 A11 1.94411 0.00000 0.00000 -0.00002 -0.00002 1.94409 A12 1.84304 0.00000 -0.00003 0.00004 0.00002 1.84306 A13 1.87571 0.00000 -0.00002 0.00003 0.00001 1.87572 A14 1.88958 0.00000 0.00003 -0.00001 0.00002 1.88960 A15 2.05722 0.00000 0.00002 -0.00001 0.00001 2.05723 A16 1.84444 0.00000 -0.00001 0.00001 0.00000 1.84444 A17 1.87908 0.00000 -0.00002 -0.00003 -0.00005 1.87903 A18 1.90640 0.00000 0.00000 0.00000 0.00001 1.90641 A19 1.92794 0.00000 -0.00003 0.00000 -0.00003 1.92791 A20 1.89282 -0.00001 -0.00001 -0.00007 -0.00008 1.89274 A21 2.03542 0.00002 0.00005 0.00008 0.00013 2.03555 A22 1.85257 0.00000 -0.00001 -0.00003 -0.00004 1.85253 A23 1.85975 0.00000 0.00002 0.00001 0.00003 1.85978 A24 1.88667 0.00000 -0.00001 0.00000 -0.00002 1.88665 A25 1.93119 0.00000 -0.00001 -0.00002 -0.00002 1.93117 A26 1.96661 0.00001 0.00004 0.00009 0.00013 1.96675 A27 1.94298 0.00000 0.00000 -0.00002 -0.00002 1.94296 A28 1.92751 0.00000 0.00000 0.00001 0.00002 1.92753 A29 1.80636 0.00000 -0.00001 -0.00001 -0.00002 1.80634 A30 1.88213 -0.00001 -0.00002 -0.00007 -0.00009 1.88204 A31 1.93459 0.00001 0.00000 0.00004 0.00004 1.93463 A32 1.93974 0.00000 0.00000 -0.00002 -0.00002 1.93971 A33 1.91453 0.00000 0.00002 -0.00005 -0.00003 1.91450 A34 1.89967 0.00000 -0.00001 -0.00001 -0.00002 1.89965 A35 1.89473 0.00000 -0.00001 0.00001 0.00000 1.89473 A36 1.87919 0.00000 0.00000 0.00003 0.00003 1.87922 A37 1.90113 -0.00001 0.00005 -0.00009 -0.00005 1.90109 A38 1.97191 0.00002 0.00001 0.00008 0.00009 1.97200 D1 1.02444 0.00000 0.00000 0.00016 0.00016 1.02461 D2 -3.11384 0.00000 0.00002 0.00017 0.00020 -3.11364 D3 -1.09883 0.00000 -0.00001 0.00022 0.00021 -1.09862 D4 -1.07485 0.00000 0.00000 0.00018 0.00018 -1.07467 D5 1.07006 0.00000 0.00003 0.00019 0.00021 1.07027 D6 3.08506 0.00000 0.00000 0.00023 0.00023 3.08529 D7 3.10646 0.00000 0.00000 0.00016 0.00017 3.10662 D8 -1.03182 0.00000 0.00002 0.00017 0.00020 -1.03162 D9 0.98318 0.00000 -0.00001 0.00022 0.00021 0.98340 D10 1.03547 0.00000 -0.00008 0.00016 0.00008 1.03555 D11 -0.94925 0.00000 -0.00007 0.00014 0.00006 -0.94918 D12 -3.12271 0.00000 -0.00012 0.00014 0.00003 -3.12268 D13 -1.08905 0.00000 -0.00013 0.00015 0.00002 -1.08902 D14 -3.07377 0.00000 -0.00011 0.00012 0.00001 -3.07376 D15 1.03595 0.00000 -0.00016 0.00013 -0.00003 1.03592 D16 3.13487 0.00000 -0.00009 0.00010 0.00001 3.13489 D17 1.15015 0.00000 -0.00007 0.00007 0.00000 1.15015 D18 -1.02331 0.00000 -0.00012 0.00008 -0.00004 -1.02335 D19 -1.09520 0.00000 0.00003 0.00029 0.00032 -1.09488 D20 3.07299 0.00000 0.00004 0.00029 0.00033 3.07332 D21 0.99692 0.00000 0.00003 0.00030 0.00033 0.99726 D22 1.01540 0.00000 0.00008 0.00028 0.00036 1.01575 D23 -1.09960 0.00000 0.00009 0.00028 0.00037 -1.09924 D24 3.10752 0.00000 0.00008 0.00029 0.00037 3.10789 D25 3.13399 0.00000 0.00005 0.00029 0.00035 3.13433 D26 1.01899 0.00000 0.00007 0.00029 0.00036 1.01935 D27 -1.05707 0.00000 0.00006 0.00030 0.00036 -1.05672 D28 1.37131 0.00000 0.00023 0.00015 0.00039 1.37170 D29 -0.72275 0.00000 0.00021 0.00022 0.00042 -0.72232 D30 -2.84775 0.00000 0.00024 0.00019 0.00042 -2.84733 D31 -0.94940 0.00000 -0.00006 -0.00026 -0.00032 -0.94972 D32 -2.97286 0.00000 -0.00002 -0.00018 -0.00020 -2.97307 D33 1.17675 0.00000 -0.00003 -0.00018 -0.00021 1.17654 D34 1.17387 0.00000 -0.00009 -0.00025 -0.00034 1.17353 D35 -0.84960 0.00000 -0.00005 -0.00017 -0.00022 -0.84982 D36 -2.98317 0.00000 -0.00005 -0.00017 -0.00023 -2.98340 D37 -3.11449 0.00000 -0.00011 -0.00025 -0.00036 -3.11485 D38 1.14523 0.00000 -0.00007 -0.00017 -0.00025 1.14498 D39 -0.98835 0.00000 -0.00008 -0.00017 -0.00025 -0.98860 D40 3.08047 0.00000 0.00010 -0.00008 0.00001 3.08049 D41 -1.03521 0.00000 0.00012 -0.00001 0.00011 -1.03510 D42 1.08189 0.00000 0.00012 -0.00005 0.00007 1.08196 D43 -1.04118 0.00000 0.00010 -0.00002 0.00008 -1.04110 D44 1.12632 0.00000 0.00013 0.00005 0.00018 1.12650 D45 -3.03977 0.00000 0.00012 0.00001 0.00014 -3.03963 D46 0.94369 0.00000 0.00009 -0.00005 0.00004 0.94373 D47 3.11119 0.00000 0.00011 0.00002 0.00014 3.11133 D48 -1.05490 0.00000 0.00011 -0.00002 0.00009 -1.05480 D49 -1.52314 0.00000 0.00013 0.00029 0.00042 -1.52272 D50 2.68516 0.00000 0.00015 0.00032 0.00047 2.68563 D51 0.64256 0.00001 0.00016 0.00034 0.00050 0.64307 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-2.418681D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0913 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0911 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.529 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5388 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5227 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4252 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0922 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5284 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0921 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5197 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0889 -DE/DX = 0.0 ! ! R15 R(12,14) 1.086 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4508 -DE/DX = 0.0001 ! ! R17 R(15,16) 1.0904 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0894 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0895 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9625 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3013 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2295 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2646 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.422 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6914 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.3796 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7744 -DE/DX = 0.0 ! ! A7 A(2,5,6) 108.6484 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.0322 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.167 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.957 -DE/DX = 0.0 ! ! A11 A(6,5,19) 111.3891 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.5984 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.4701 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.2649 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.87 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.6784 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.6636 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2287 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.4629 -DE/DX = 0.0 ! ! A20 A(6,9,11) 108.4506 -DE/DX = 0.0 ! ! A21 A(6,9,12) 116.621 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.1446 -DE/DX = 0.0 ! ! A23 A(10,9,12) 106.556 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.0981 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.6491 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.6787 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.3247 -DE/DX = 0.0 ! ! A28 A(13,12,14) 110.4383 -DE/DX = 0.0 ! ! A29 A(13,12,21) 103.4968 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.8382 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.8438 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.1388 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.6946 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8429 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5599 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.6694 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.927 -DE/DX = 0.0 ! ! A38 A(12,21,22) 112.9823 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 58.6962 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.4096 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -62.9586 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -61.5844 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 61.3097 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.7608 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.9869 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.1189 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 56.3321 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 59.3283 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -54.3879 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -178.9182 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -62.3978 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -176.114 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 59.3556 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 179.6151 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 65.8988 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -58.6315 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -62.7502 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 176.0692 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 57.1196 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 58.1779 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.0027 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 178.0477 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.5643 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 58.3838 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.5658 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 78.5703 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -41.4104 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -163.1642 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -54.3965 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -170.3326 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 67.4226 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 67.2577 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -48.6784 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -170.9232 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -178.4472 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 65.6167 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -56.6281 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 176.4981 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -59.3132 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 61.9875 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -59.6552 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 64.5335 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -174.1658 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 54.0694 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 178.2581 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) -60.4412 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -87.2693 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 153.8483 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) 36.8162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.724286 -1.938985 1.070752 2 6 0 2.286054 -1.097745 0.661268 3 1 0 2.831683 -0.621947 1.477625 4 1 0 3.004769 -1.485688 -0.059601 5 6 0 1.342866 -0.111395 -0.028201 6 6 0 0.308906 0.381110 0.999606 7 1 0 0.858039 0.857796 1.814509 8 1 0 -0.177177 -0.492405 1.442175 9 6 0 -0.759774 1.364319 0.523078 10 1 0 -0.295962 2.233605 0.051925 11 1 0 -1.295737 1.742038 1.396109 12 6 0 -1.783687 0.830949 -0.465157 13 1 0 -2.531143 1.589891 -0.690810 14 1 0 -1.329809 0.461841 -1.380111 15 6 0 2.139511 1.038216 -0.630078 16 1 0 2.655439 1.601812 0.147779 17 1 0 1.492464 1.716224 -1.185344 18 1 0 2.881809 0.646474 -1.324669 19 8 0 0.712495 -0.759109 -1.130191 20 1 0 -0.000323 -1.314879 -0.799531 21 8 0 -2.561429 -0.249141 0.112273 22 8 0 -2.003124 -1.414768 -0.039452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091304 0.000000 3 H 1.768181 1.091116 0.000000 4 H 1.767148 1.089358 1.771742 0.000000 5 C 2.166394 1.529005 2.178245 2.156754 0.000000 6 C 2.718676 2.492107 2.756633 3.445944 1.538838 7 H 3.020851 2.682039 2.489659 3.689533 2.137749 8 H 2.417873 2.654008 3.011856 3.656053 2.148885 9 C 4.169210 3.918919 4.213665 4.757503 2.627306 10 H 4.746569 4.258638 4.468664 4.973973 2.862028 11 H 4.772455 4.629642 4.757170 5.570606 3.525067 12 C 4.726249 4.642358 5.214110 5.334847 3.294583 13 H 5.802132 5.679515 6.193079 6.364270 4.282683 14 H 4.593277 4.435539 5.163261 4.932057 3.049500 15 C 3.453833 2.500276 2.770858 2.728407 1.522665 16 H 3.775734 2.772675 2.597047 3.114112 2.165386 17 H 4.301658 3.458061 3.788397 3.715724 2.168306 18 H 3.709784 2.709459 3.076402 2.482263 2.150242 19 O 2.694435 2.408337 3.363104 2.632223 1.425230 20 H 2.619493 2.721874 3.699439 3.099556 1.961499 21 O 4.705486 4.951728 5.575735 5.704484 3.909248 22 O 3.924403 4.357586 5.128883 5.008435 3.590899 6 7 8 9 10 6 C 0.000000 7 H 1.092173 0.000000 8 H 1.093239 1.741650 0.000000 9 C 1.528351 2.131121 2.152111 0.000000 10 H 2.166958 2.516202 3.062358 1.092138 0.000000 11 H 2.141079 2.365522 2.499207 1.091838 1.745857 12 C 2.593614 3.489457 2.823129 1.519701 2.109062 13 H 3.519167 4.277749 3.798255 2.159203 2.441732 14 H 2.890494 3.892178 3.194440 2.182095 2.501743 15 C 2.537475 2.765995 3.464691 3.137191 2.797430 16 H 2.778839 2.561679 3.752988 3.443970 3.019788 17 H 2.820877 3.184103 3.817014 2.848704 2.235393 18 H 3.477428 3.740955 4.279003 4.146155 3.809492 19 O 2.449289 3.362561 2.734907 3.067543 3.372050 20 H 2.491766 3.505782 2.394366 3.082883 3.661165 21 O 3.069755 3.976892 2.740889 2.453156 3.361549 22 O 3.106493 4.097312 2.525877 3.096076 4.029067 11 12 13 14 15 11 H 0.000000 12 C 2.128964 0.000000 13 H 2.429940 1.088853 0.000000 14 H 3.057362 1.085995 1.786291 0.000000 15 C 4.049905 3.932130 4.703514 3.595962 0.000000 16 H 4.146056 4.547061 5.253952 4.417713 1.090359 17 H 3.799819 3.469228 4.055852 3.094614 1.089351 18 H 5.104389 4.747594 5.530991 4.216028 1.089461 19 O 4.083004 3.033394 4.028901 2.392527 2.348801 20 H 3.980412 2.810120 3.854162 2.293762 3.185069 21 O 2.686076 1.450828 2.006962 2.061453 4.930234 22 O 3.539302 2.296219 3.119462 2.402578 4.850505 16 17 18 19 20 16 H 0.000000 17 H 1.772799 0.000000 18 H 1.769750 1.758994 0.000000 19 O 3.313938 2.595894 2.592182 0.000000 20 H 4.056792 3.400714 3.525530 0.962459 0.000000 21 O 5.535612 4.688338 5.700506 3.538695 2.920008 22 O 5.553109 4.830664 5.455554 2.999031 2.144507 21 22 21 O 0.000000 22 O 1.301311 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.741293 -1.919081 1.077498 2 6 0 2.294652 -1.076098 0.660221 3 1 0 2.840002 -0.590797 1.471152 4 1 0 3.013311 -1.463001 -0.061262 5 6 0 1.340772 -0.101637 -0.031440 6 6 0 0.307370 0.389316 0.997671 7 1 0 0.856211 0.875523 1.807127 8 1 0 -0.169910 -0.485132 1.447910 9 6 0 -0.771059 1.361019 0.519509 10 1 0 -0.316138 2.230880 0.040810 11 1 0 -1.306241 1.740111 1.392423 12 6 0 -1.794956 0.813287 -0.460857 13 1 0 -2.549333 1.564868 -0.688111 14 1 0 -1.342103 0.441891 -1.375392 15 6 0 2.125744 1.050312 -0.644090 16 1 0 2.640537 1.622926 0.127910 17 1 0 1.470999 1.719637 -1.200865 18 1 0 2.868127 0.659964 -1.339374 19 8 0 0.710817 -0.761344 -1.126530 20 1 0 0.003825 -1.320564 -0.789244 21 8 0 -2.561678 -0.269152 0.126821 22 8 0 -1.994854 -1.431306 -0.019874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6141777 1.0612032 0.9377863 ********************************************************************** 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 -- -19.38329 -19.33197 -19.24056 -10.35241 -10.34521 Alpha occ. eigenvalues -- -10.30395 -10.29027 -10.27269 -10.27032 -1.31687 Alpha occ. eigenvalues -- -1.12144 -0.99731 -0.90972 -0.86637 -0.79324 Alpha occ. eigenvalues -- -0.78418 -0.71541 -0.66638 -0.62979 -0.61628 Alpha occ. eigenvalues -- -0.59589 -0.57596 -0.55529 -0.54498 -0.52162 Alpha occ. eigenvalues -- -0.50631 -0.48075 -0.47365 -0.46758 -0.46345 Alpha occ. eigenvalues -- -0.44793 -0.43772 -0.42973 -0.39913 -0.37710 Alpha occ. eigenvalues -- -0.36886 -0.34966 Alpha virt. eigenvalues -- 0.02737 0.03430 0.03804 0.04242 0.05424 Alpha virt. eigenvalues -- 0.05507 0.05540 0.06080 0.06413 0.07594 Alpha virt. eigenvalues -- 0.08046 0.08257 0.08721 0.10142 0.10593 Alpha virt. eigenvalues -- 0.10817 0.11362 0.12124 0.12208 0.12463 Alpha virt. eigenvalues -- 0.13110 0.13833 0.13990 0.14095 0.14372 Alpha virt. eigenvalues -- 0.15047 0.15270 0.15476 0.15686 0.15848 Alpha virt. eigenvalues -- 0.16864 0.17710 0.17926 0.18164 0.18780 Alpha virt. eigenvalues -- 0.19724 0.20019 0.20547 0.21651 0.22169 Alpha virt. eigenvalues -- 0.22410 0.22853 0.23276 0.23568 0.23869 Alpha virt. eigenvalues -- 0.25123 0.25437 0.25623 0.26220 0.26762 Alpha virt. eigenvalues -- 0.27017 0.27654 0.27906 0.28291 0.28697 Alpha virt. eigenvalues -- 0.28915 0.29532 0.29992 0.30369 0.30855 Alpha virt. eigenvalues -- 0.31567 0.31788 0.32137 0.32931 0.33729 Alpha virt. eigenvalues -- 0.34151 0.34396 0.35096 0.35304 0.35444 Alpha virt. eigenvalues -- 0.36558 0.37030 0.37466 0.37719 0.38416 Alpha virt. eigenvalues -- 0.38833 0.39088 0.39263 0.39872 0.40362 Alpha virt. eigenvalues -- 0.40609 0.40971 0.41473 0.42029 0.42163 Alpha virt. eigenvalues -- 0.42979 0.43119 0.43513 0.43704 0.44299 Alpha virt. eigenvalues -- 0.44398 0.45781 0.46051 0.46445 0.46634 Alpha virt. eigenvalues -- 0.47386 0.47973 0.48454 0.48629 0.49460 Alpha virt. eigenvalues -- 0.50197 0.50268 0.50672 0.51833 0.51981 Alpha virt. eigenvalues -- 0.52557 0.53114 0.53502 0.54235 0.54578 Alpha virt. eigenvalues -- 0.54606 0.55089 0.55398 0.56272 0.57090 Alpha virt. eigenvalues -- 0.57473 0.57852 0.58025 0.58553 0.58838 Alpha virt. eigenvalues -- 0.59349 0.60209 0.60548 0.61533 0.62104 Alpha virt. eigenvalues -- 0.62629 0.63008 0.63166 0.63742 0.64252 Alpha virt. eigenvalues -- 0.65027 0.65805 0.66226 0.67088 0.68268 Alpha virt. eigenvalues -- 0.68784 0.69324 0.70536 0.70960 0.71140 Alpha virt. eigenvalues -- 0.72145 0.73724 0.73978 0.74228 0.75348 Alpha virt. eigenvalues -- 0.76080 0.76400 0.77165 0.77664 0.78385 Alpha virt. eigenvalues -- 0.78751 0.79200 0.80600 0.81102 0.81670 Alpha virt. eigenvalues -- 0.82164 0.82717 0.83530 0.84061 0.84536 Alpha virt. eigenvalues -- 0.85358 0.85979 0.86570 0.86857 0.87393 Alpha virt. eigenvalues -- 0.87615 0.88791 0.89458 0.89718 0.89985 Alpha virt. eigenvalues -- 0.90833 0.91034 0.91673 0.92035 0.93131 Alpha virt. eigenvalues -- 0.93376 0.93488 0.94580 0.95596 0.95681 Alpha virt. eigenvalues -- 0.96409 0.96672 0.97696 0.98287 0.98909 Alpha virt. eigenvalues -- 0.99605 1.00267 1.00636 1.00902 1.01522 Alpha virt. eigenvalues -- 1.02131 1.02720 1.03006 1.04256 1.04707 Alpha virt. eigenvalues -- 1.05504 1.06067 1.06658 1.07403 1.08147 Alpha virt. eigenvalues -- 1.08854 1.09561 1.10439 1.10488 1.12180 Alpha virt. eigenvalues -- 1.12730 1.12970 1.13664 1.14589 1.14912 Alpha virt. eigenvalues -- 1.15391 1.15673 1.16122 1.17339 1.17707 Alpha virt. eigenvalues -- 1.18169 1.18263 1.19998 1.20259 1.21137 Alpha virt. eigenvalues -- 1.22157 1.23038 1.23226 1.24004 1.24612 Alpha virt. eigenvalues -- 1.26256 1.26344 1.27180 1.28251 1.28737 Alpha virt. eigenvalues -- 1.29273 1.29641 1.30807 1.31911 1.32736 Alpha virt. eigenvalues -- 1.33598 1.34304 1.35079 1.36132 1.37321 Alpha virt. eigenvalues -- 1.37664 1.37986 1.38190 1.38421 1.39454 Alpha virt. eigenvalues -- 1.40748 1.41749 1.42166 1.42997 1.43817 Alpha virt. eigenvalues -- 1.44308 1.44836 1.45202 1.46822 1.47065 Alpha virt. eigenvalues -- 1.47732 1.48348 1.48689 1.49501 1.49811 Alpha virt. eigenvalues -- 1.50429 1.51272 1.51745 1.53574 1.54179 Alpha virt. eigenvalues -- 1.54773 1.55068 1.56837 1.57493 1.57944 Alpha virt. eigenvalues -- 1.58370 1.59143 1.60154 1.60363 1.61073 Alpha virt. eigenvalues -- 1.61836 1.62314 1.63186 1.63471 1.63824 Alpha virt. eigenvalues -- 1.64087 1.64728 1.65265 1.66208 1.67510 Alpha virt. eigenvalues -- 1.67831 1.69184 1.69925 1.70337 1.70941 Alpha virt. eigenvalues -- 1.72116 1.72544 1.73110 1.73685 1.74895 Alpha virt. eigenvalues -- 1.75476 1.76459 1.76564 1.77298 1.78637 Alpha virt. eigenvalues -- 1.79012 1.79643 1.80853 1.81574 1.82330 Alpha virt. eigenvalues -- 1.82409 1.82940 1.83262 1.84843 1.85956 Alpha virt. eigenvalues -- 1.86869 1.87374 1.88431 1.89037 1.89664 Alpha virt. eigenvalues -- 1.90869 1.91838 1.92979 1.93644 1.94039 Alpha virt. eigenvalues -- 1.95748 1.96700 1.97668 1.98216 1.98456 Alpha virt. eigenvalues -- 1.99615 2.00340 2.01322 2.01457 2.02715 Alpha virt. eigenvalues -- 2.03848 2.05044 2.06465 2.07421 2.07709 Alpha virt. eigenvalues -- 2.09015 2.09340 2.10607 2.10841 2.11356 Alpha virt. eigenvalues -- 2.12882 2.14239 2.14900 2.16024 2.16721 Alpha virt. eigenvalues -- 2.17223 2.17791 2.19536 2.20172 2.21740 Alpha virt. eigenvalues -- 2.22003 2.22820 2.23604 2.24323 2.26009 Alpha virt. eigenvalues -- 2.26740 2.28614 2.29757 2.30529 2.30854 Alpha virt. eigenvalues -- 2.33101 2.33534 2.33709 2.34626 2.36195 Alpha virt. eigenvalues -- 2.37281 2.38348 2.40491 2.40736 2.41770 Alpha virt. eigenvalues -- 2.42226 2.44035 2.44465 2.47525 2.47646 Alpha virt. eigenvalues -- 2.49236 2.50791 2.52117 2.52945 2.56167 Alpha virt. eigenvalues -- 2.57438 2.58743 2.60499 2.61787 2.62730 Alpha virt. eigenvalues -- 2.64566 2.66344 2.68081 2.69224 2.72179 Alpha virt. eigenvalues -- 2.73688 2.76499 2.77110 2.80883 2.81535 Alpha virt. eigenvalues -- 2.83034 2.85838 2.87437 2.90371 2.91870 Alpha virt. eigenvalues -- 2.93290 2.93712 2.96254 3.00004 3.00718 Alpha virt. eigenvalues -- 3.04467 3.05643 3.07877 3.09737 3.10858 Alpha virt. eigenvalues -- 3.12654 3.15519 3.17537 3.19475 3.21015 Alpha virt. eigenvalues -- 3.22586 3.25229 3.27420 3.28987 3.31534 Alpha virt. eigenvalues -- 3.32558 3.33296 3.34554 3.35154 3.36725 Alpha virt. eigenvalues -- 3.38478 3.39358 3.40855 3.42138 3.44152 Alpha virt. eigenvalues -- 3.45195 3.46597 3.47389 3.49260 3.49411 Alpha virt. eigenvalues -- 3.51421 3.52076 3.52511 3.54869 3.55084 Alpha virt. eigenvalues -- 3.56117 3.56868 3.58857 3.60014 3.61415 Alpha virt. eigenvalues -- 3.61994 3.62148 3.63708 3.65140 3.65835 Alpha virt. eigenvalues -- 3.66467 3.66814 3.68219 3.69889 3.70665 Alpha virt. eigenvalues -- 3.72329 3.73504 3.75232 3.75698 3.76987 Alpha virt. eigenvalues -- 3.77428 3.79156 3.79611 3.80545 3.81395 Alpha virt. eigenvalues -- 3.82418 3.83813 3.84459 3.86649 3.87508 Alpha virt. eigenvalues -- 3.87999 3.89127 3.90011 3.90411 3.91517 Alpha virt. eigenvalues -- 3.92245 3.92784 3.94547 3.95264 3.96721 Alpha virt. eigenvalues -- 3.98215 3.99896 4.00784 4.02291 4.03172 Alpha virt. eigenvalues -- 4.03799 4.05514 4.05780 4.06990 4.09781 Alpha virt. eigenvalues -- 4.11389 4.12891 4.13489 4.14497 4.14715 Alpha virt. eigenvalues -- 4.15537 4.16471 4.17748 4.18474 4.21406 Alpha virt. eigenvalues -- 4.22351 4.23253 4.24972 4.27050 4.27791 Alpha virt. eigenvalues -- 4.28887 4.29965 4.32002 4.33139 4.34155 Alpha virt. eigenvalues -- 4.36297 4.38366 4.39648 4.40664 4.41739 Alpha virt. eigenvalues -- 4.42411 4.43450 4.44721 4.46554 4.47170 Alpha virt. eigenvalues -- 4.51280 4.51517 4.51908 4.52901 4.54860 Alpha virt. eigenvalues -- 4.56411 4.58031 4.59778 4.60851 4.60982 Alpha virt. eigenvalues -- 4.62487 4.64734 4.65823 4.68229 4.69069 Alpha virt. eigenvalues -- 4.70831 4.71370 4.73201 4.73655 4.74440 Alpha virt. eigenvalues -- 4.76248 4.77317 4.78365 4.81238 4.81534 Alpha virt. eigenvalues -- 4.85372 4.86550 4.88472 4.89254 4.91522 Alpha virt. eigenvalues -- 4.92749 4.94638 4.94898 4.97492 4.98572 Alpha virt. eigenvalues -- 4.99013 4.99828 5.02059 5.03841 5.05071 Alpha virt. eigenvalues -- 5.06216 5.07527 5.09992 5.11144 5.12491 Alpha virt. eigenvalues -- 5.12832 5.13466 5.14311 5.16697 5.17645 Alpha virt. eigenvalues -- 5.19129 5.21165 5.22446 5.23525 5.24597 Alpha virt. eigenvalues -- 5.27821 5.28379 5.28564 5.30004 5.30928 Alpha virt. eigenvalues -- 5.33171 5.33789 5.34374 5.36553 5.37162 Alpha virt. eigenvalues -- 5.39100 5.40977 5.42990 5.45127 5.45665 Alpha virt. eigenvalues -- 5.47629 5.48966 5.50830 5.53710 5.55459 Alpha virt. eigenvalues -- 5.58303 5.60406 5.63346 5.63984 5.65528 Alpha virt. eigenvalues -- 5.66536 5.68897 5.70758 5.75187 5.76473 Alpha virt. eigenvalues -- 5.84719 5.86009 5.87080 5.88100 5.89277 Alpha virt. eigenvalues -- 5.91291 5.93358 5.96009 5.99601 6.00786 Alpha virt. eigenvalues -- 6.01929 6.03767 6.06204 6.07959 6.10658 Alpha virt. eigenvalues -- 6.14169 6.16859 6.18978 6.25025 6.32245 Alpha virt. eigenvalues -- 6.33488 6.41468 6.43538 6.47729 6.50044 Alpha virt. eigenvalues -- 6.56477 6.57307 6.59614 6.61755 6.62266 Alpha virt. eigenvalues -- 6.64053 6.64930 6.69959 6.70256 6.73663 Alpha virt. eigenvalues -- 6.77638 6.78798 6.81038 6.84044 6.87719 Alpha virt. eigenvalues -- 6.89053 6.94759 6.96737 6.99060 7.10955 Alpha virt. eigenvalues -- 7.13023 7.14388 7.20682 7.23355 7.25186 Alpha virt. eigenvalues -- 7.26840 7.30739 7.37193 7.44411 7.46275 Alpha virt. eigenvalues -- 7.59456 7.72212 7.78026 7.91698 8.02912 Alpha virt. eigenvalues -- 8.35253 8.37161 13.70595 14.93950 17.10036 Alpha virt. eigenvalues -- 17.26419 17.55910 17.71285 18.10050 18.64973 Alpha virt. eigenvalues -- 19.37801 Beta occ. eigenvalues -- -19.37385 -19.31562 -19.24058 -10.35272 -10.34521 Beta occ. eigenvalues -- -10.30360 -10.29024 -10.27269 -10.27032 -1.28816 Beta occ. eigenvalues -- -1.12147 -0.96799 -0.90593 -0.86075 -0.79249 Beta occ. eigenvalues -- -0.77821 -0.71031 -0.66581 -0.61024 -0.60234 Beta occ. eigenvalues -- -0.57549 -0.57066 -0.55193 -0.53121 -0.51406 Beta occ. eigenvalues -- -0.48900 -0.47920 -0.47275 -0.46280 -0.44995 Beta occ. eigenvalues -- -0.44735 -0.43258 -0.42810 -0.39741 -0.36004 Beta occ. eigenvalues -- -0.34831 Beta virt. eigenvalues -- -0.04207 0.02758 0.03451 0.03814 0.04261 Beta virt. eigenvalues -- 0.05433 0.05522 0.05573 0.06179 0.06420 Beta virt. eigenvalues -- 0.07640 0.08055 0.08275 0.08749 0.10223 Beta virt. eigenvalues -- 0.10631 0.10854 0.11400 0.12138 0.12279 Beta virt. eigenvalues -- 0.12475 0.13131 0.13891 0.14009 0.14112 Beta virt. eigenvalues -- 0.14429 0.15106 0.15296 0.15529 0.15746 Beta virt. eigenvalues -- 0.16268 0.16891 0.17757 0.17951 0.18284 Beta virt. eigenvalues -- 0.18802 0.19822 0.20094 0.20652 0.21774 Beta virt. eigenvalues -- 0.22250 0.22626 0.23005 0.23314 0.23610 Beta virt. eigenvalues -- 0.23923 0.25253 0.25470 0.25716 0.26413 Beta virt. eigenvalues -- 0.26812 0.27065 0.27716 0.28041 0.28402 Beta virt. eigenvalues -- 0.28766 0.29300 0.29568 0.30075 0.30495 Beta virt. eigenvalues -- 0.30929 0.31661 0.31798 0.32171 0.33010 Beta virt. eigenvalues -- 0.33764 0.34181 0.34496 0.35117 0.35319 Beta virt. eigenvalues -- 0.35478 0.36581 0.37072 0.37512 0.37749 Beta virt. eigenvalues -- 0.38483 0.38846 0.39121 0.39292 0.39898 Beta virt. eigenvalues -- 0.40396 0.40659 0.40983 0.41509 0.42054 Beta virt. eigenvalues -- 0.42175 0.43019 0.43139 0.43526 0.43716 Beta virt. eigenvalues -- 0.44335 0.44427 0.45793 0.46091 0.46457 Beta virt. eigenvalues -- 0.46674 0.47414 0.48001 0.48528 0.48734 Beta virt. eigenvalues -- 0.49507 0.50219 0.50302 0.50685 0.51863 Beta virt. eigenvalues -- 0.52003 0.52577 0.53117 0.53537 0.54270 Beta virt. eigenvalues -- 0.54600 0.54628 0.55145 0.55420 0.56296 Beta virt. eigenvalues -- 0.57123 0.57552 0.57884 0.58045 0.58616 Beta virt. eigenvalues -- 0.58870 0.59472 0.60254 0.60582 0.61547 Beta virt. eigenvalues -- 0.62156 0.62702 0.63046 0.63246 0.63798 Beta virt. eigenvalues -- 0.64262 0.65040 0.65824 0.66250 0.67119 Beta virt. eigenvalues -- 0.68300 0.68821 0.69367 0.70553 0.71003 Beta virt. eigenvalues -- 0.71172 0.72220 0.73829 0.73999 0.74288 Beta virt. eigenvalues -- 0.75371 0.76234 0.76526 0.77299 0.77715 Beta virt. eigenvalues -- 0.78434 0.78856 0.79233 0.80647 0.81198 Beta virt. eigenvalues -- 0.81683 0.82221 0.82921 0.83560 0.84089 Beta virt. eigenvalues -- 0.84680 0.85398 0.86031 0.86619 0.86910 Beta virt. eigenvalues -- 0.87445 0.87673 0.88839 0.89525 0.89811 Beta virt. eigenvalues -- 0.90136 0.90923 0.91162 0.91759 0.92323 Beta virt. eigenvalues -- 0.93219 0.93422 0.93558 0.94648 0.95645 Beta virt. eigenvalues -- 0.95714 0.96484 0.96707 0.97809 0.98414 Beta virt. eigenvalues -- 0.99043 0.99698 1.00291 1.00695 1.00979 Beta virt. eigenvalues -- 1.01634 1.02144 1.02844 1.03076 1.04325 Beta virt. eigenvalues -- 1.04775 1.05651 1.06127 1.06776 1.07481 Beta virt. eigenvalues -- 1.08280 1.08896 1.09674 1.10455 1.10549 Beta virt. eigenvalues -- 1.12211 1.12744 1.13008 1.13683 1.14730 Beta virt. eigenvalues -- 1.14987 1.15429 1.15708 1.16216 1.17382 Beta virt. eigenvalues -- 1.17753 1.18228 1.18313 1.20019 1.20342 Beta virt. eigenvalues -- 1.21178 1.22179 1.23102 1.23287 1.24041 Beta virt. eigenvalues -- 1.24637 1.26291 1.26408 1.27294 1.28298 Beta virt. eigenvalues -- 1.28785 1.29303 1.29711 1.30818 1.31950 Beta virt. eigenvalues -- 1.32804 1.33624 1.34332 1.35270 1.36218 Beta virt. eigenvalues -- 1.37402 1.37755 1.38024 1.38247 1.38456 Beta virt. eigenvalues -- 1.39518 1.40788 1.41838 1.42209 1.43049 Beta virt. eigenvalues -- 1.43879 1.44344 1.44966 1.45246 1.46883 Beta virt. eigenvalues -- 1.47119 1.47771 1.48393 1.48746 1.49607 Beta virt. eigenvalues -- 1.49842 1.50470 1.51342 1.51779 1.53626 Beta virt. eigenvalues -- 1.54240 1.54827 1.55142 1.56909 1.57553 Beta virt. eigenvalues -- 1.58021 1.58437 1.59237 1.60182 1.60417 Beta virt. eigenvalues -- 1.61148 1.61917 1.62358 1.63225 1.63492 Beta virt. eigenvalues -- 1.63891 1.64191 1.64780 1.65308 1.66242 Beta virt. eigenvalues -- 1.67675 1.67876 1.69216 1.69982 1.70380 Beta virt. eigenvalues -- 1.70990 1.72149 1.72570 1.73230 1.73855 Beta virt. eigenvalues -- 1.74925 1.75564 1.76568 1.76647 1.77372 Beta virt. eigenvalues -- 1.78663 1.79076 1.79726 1.80920 1.81677 Beta virt. eigenvalues -- 1.82491 1.82683 1.83012 1.83379 1.84891 Beta virt. eigenvalues -- 1.86126 1.86933 1.87468 1.88481 1.89082 Beta virt. eigenvalues -- 1.89703 1.91039 1.91954 1.93089 1.93702 Beta virt. eigenvalues -- 1.94106 1.95882 1.96785 1.97792 1.98281 Beta virt. eigenvalues -- 1.98546 1.99727 2.00465 2.01398 2.01597 Beta virt. eigenvalues -- 2.03007 2.03901 2.05134 2.06665 2.07516 Beta virt. eigenvalues -- 2.08060 2.09315 2.09581 2.10922 2.11138 Beta virt. eigenvalues -- 2.11485 2.13116 2.14482 2.15090 2.16179 Beta virt. eigenvalues -- 2.16895 2.17545 2.17986 2.19821 2.20375 Beta virt. eigenvalues -- 2.21840 2.22255 2.23235 2.23870 2.24399 Beta virt. eigenvalues -- 2.26117 2.27114 2.29069 2.29956 2.30653 Beta virt. eigenvalues -- 2.31295 2.33352 2.34079 2.34277 2.34782 Beta virt. eigenvalues -- 2.36318 2.37555 2.38594 2.40876 2.41139 Beta virt. eigenvalues -- 2.41996 2.42374 2.44273 2.44833 2.47677 Beta virt. eigenvalues -- 2.47985 2.49449 2.50980 2.52508 2.53220 Beta virt. eigenvalues -- 2.56414 2.57694 2.59002 2.60879 2.61902 Beta virt. eigenvalues -- 2.63142 2.64715 2.66590 2.68255 2.69464 Beta virt. eigenvalues -- 2.72440 2.74097 2.76621 2.77473 2.81037 Beta virt. eigenvalues -- 2.82057 2.83383 2.85952 2.87833 2.90688 Beta virt. eigenvalues -- 2.91951 2.93533 2.93823 2.96355 3.00427 Beta virt. eigenvalues -- 3.00878 3.04662 3.05952 3.07923 3.09838 Beta virt. eigenvalues -- 3.11011 3.12835 3.15603 3.17720 3.19909 Beta virt. eigenvalues -- 3.21170 3.23550 3.25424 3.27812 3.29167 Beta virt. eigenvalues -- 3.31573 3.32737 3.33358 3.34665 3.35612 Beta virt. eigenvalues -- 3.36779 3.38639 3.39529 3.40925 3.42182 Beta virt. eigenvalues -- 3.44566 3.45328 3.46828 3.47476 3.49290 Beta virt. eigenvalues -- 3.49536 3.51469 3.52138 3.52581 3.54897 Beta virt. eigenvalues -- 3.55147 3.56201 3.56962 3.58905 3.60149 Beta virt. eigenvalues -- 3.61461 3.62043 3.62186 3.63800 3.65207 Beta virt. eigenvalues -- 3.65893 3.66502 3.66874 3.68243 3.69931 Beta virt. eigenvalues -- 3.70720 3.72366 3.73585 3.75250 3.75718 Beta virt. eigenvalues -- 3.77018 3.77475 3.79189 3.79665 3.80607 Beta virt. eigenvalues -- 3.81426 3.82471 3.83849 3.84483 3.86760 Beta virt. eigenvalues -- 3.87581 3.88038 3.89191 3.90060 3.90435 Beta virt. eigenvalues -- 3.91582 3.92295 3.92825 3.94624 3.95303 Beta virt. eigenvalues -- 3.96926 3.98277 3.99936 4.00828 4.02327 Beta virt. eigenvalues -- 4.03200 4.03904 4.05590 4.05806 4.07155 Beta virt. eigenvalues -- 4.09877 4.11459 4.12977 4.13572 4.14605 Beta virt. eigenvalues -- 4.14942 4.15651 4.16635 4.17795 4.18625 Beta virt. eigenvalues -- 4.21582 4.22477 4.23386 4.25107 4.27121 Beta virt. eigenvalues -- 4.27975 4.28961 4.30020 4.32332 4.33202 Beta virt. eigenvalues -- 4.34285 4.36607 4.38539 4.39874 4.40785 Beta virt. eigenvalues -- 4.41771 4.42805 4.43906 4.45045 4.47043 Beta virt. eigenvalues -- 4.47479 4.51468 4.51694 4.51948 4.53204 Beta virt. eigenvalues -- 4.55418 4.56714 4.58054 4.59921 4.61048 Beta virt. eigenvalues -- 4.61175 4.62626 4.65218 4.65904 4.68507 Beta virt. eigenvalues -- 4.69200 4.70920 4.71511 4.73238 4.74022 Beta virt. eigenvalues -- 4.74840 4.76467 4.77689 4.78454 4.81311 Beta virt. eigenvalues -- 4.81739 4.85621 4.86731 4.88620 4.89638 Beta virt. eigenvalues -- 4.91634 4.92833 4.94722 4.94993 4.97520 Beta virt. eigenvalues -- 4.98665 4.99178 4.99968 5.02115 5.03912 Beta virt. eigenvalues -- 5.05175 5.06296 5.08093 5.10080 5.11175 Beta virt. eigenvalues -- 5.12523 5.12870 5.13566 5.14336 5.16798 Beta virt. eigenvalues -- 5.17737 5.19184 5.21202 5.22488 5.23588 Beta virt. eigenvalues -- 5.24703 5.27854 5.28446 5.28759 5.30030 Beta virt. eigenvalues -- 5.30966 5.33202 5.33835 5.34419 5.36621 Beta virt. eigenvalues -- 5.37235 5.39134 5.41020 5.43037 5.45180 Beta virt. eigenvalues -- 5.45709 5.47738 5.49023 5.50908 5.53731 Beta virt. eigenvalues -- 5.55546 5.58352 5.60485 5.63395 5.64268 Beta virt. eigenvalues -- 5.65580 5.66860 5.69042 5.70934 5.75294 Beta virt. eigenvalues -- 5.76577 5.84791 5.86153 5.87479 5.88580 Beta virt. eigenvalues -- 5.90013 5.91476 5.94345 5.96473 5.99669 Beta virt. eigenvalues -- 6.00955 6.02069 6.04119 6.06966 6.08488 Beta virt. eigenvalues -- 6.10719 6.14378 6.17037 6.20837 6.25993 Beta virt. eigenvalues -- 6.33467 6.35716 6.41839 6.46300 6.49867 Beta virt. eigenvalues -- 6.52078 6.57621 6.58665 6.60045 6.62534 Beta virt. eigenvalues -- 6.63305 6.64465 6.65624 6.70674 6.71989 Beta virt. eigenvalues -- 6.74090 6.77909 6.79906 6.82155 6.88285 Beta virt. eigenvalues -- 6.90268 6.90862 6.97628 6.98761 7.02166 Beta virt. eigenvalues -- 7.11783 7.14064 7.17666 7.22043 7.25037 Beta virt. eigenvalues -- 7.25979 7.28231 7.31182 7.38431 7.44688 Beta virt. eigenvalues -- 7.49172 7.59474 7.72235 7.79016 7.93063 Beta virt. eigenvalues -- 8.02933 8.35469 8.37935 13.73353 14.95495 Beta virt. eigenvalues -- 17.10046 17.26434 17.55914 17.71291 18.10053 Beta virt. eigenvalues -- 18.64981 19.37808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.368228 0.481172 0.012274 0.008598 -0.057554 -0.027954 2 C 0.481172 7.254698 0.455755 0.502082 -0.485630 -0.010959 3 H 0.012274 0.455755 0.377401 -0.006375 -0.039257 -0.008042 4 H 0.008598 0.502082 -0.006375 0.411017 -0.059450 -0.007411 5 C -0.057554 -0.485630 -0.039257 -0.059450 5.808186 0.034113 6 C -0.027954 -0.010959 -0.008042 -0.007411 0.034113 6.123792 7 H -0.005489 -0.023027 -0.029797 0.008163 -0.061257 0.397390 8 H -0.030738 -0.155876 -0.003132 -0.011553 -0.127459 0.350404 9 C 0.002540 0.018105 0.013286 -0.006346 0.164425 -0.185012 10 H -0.000644 0.001484 0.000897 -0.000238 -0.010871 0.015640 11 H 0.000401 0.008172 0.001812 -0.000010 -0.002413 -0.171868 12 C 0.003830 0.001892 0.000219 0.002412 -0.022212 0.059864 13 H 0.000152 0.000560 -0.000085 0.000155 -0.017302 0.033791 14 H -0.000332 0.004249 0.001263 0.000751 -0.003396 -0.027335 15 C -0.003982 -0.230469 -0.029689 -0.047916 -0.710651 -0.063730 16 H -0.003184 -0.050833 -0.004365 -0.005453 -0.092744 -0.011316 17 H 0.001269 0.023553 0.002251 -0.002172 -0.073697 -0.029752 18 H -0.002620 -0.063908 -0.005890 -0.018695 -0.101900 0.002718 19 O 0.001658 -0.022238 0.002014 -0.028823 -0.638999 0.064012 20 H -0.000749 0.010978 -0.005855 0.010478 0.044104 -0.017406 21 O 0.000117 0.000490 -0.000144 -0.000125 0.006548 0.051118 22 O 0.001889 0.006015 0.000164 0.001902 -0.013154 0.032856 7 8 9 10 11 12 1 H -0.005489 -0.030738 0.002540 -0.000644 0.000401 0.003830 2 C -0.023027 -0.155876 0.018105 0.001484 0.008172 0.001892 3 H -0.029797 -0.003132 0.013286 0.000897 0.001812 0.000219 4 H 0.008163 -0.011553 -0.006346 -0.000238 -0.000010 0.002412 5 C -0.061257 -0.127459 0.164425 -0.010871 -0.002413 -0.022212 6 C 0.397390 0.350404 -0.185012 0.015640 -0.171868 0.059864 7 H 1.156056 -0.244457 -0.379750 -0.044130 -0.114419 -0.029154 8 H -0.244457 0.796723 -0.020758 0.022033 -0.008951 0.029857 9 C -0.379750 -0.020758 6.209024 0.405043 0.623268 -0.187740 10 H -0.044130 0.022033 0.405043 0.451060 -0.030651 -0.012906 11 H -0.114419 -0.008951 0.623268 -0.030651 0.656984 -0.116662 12 C -0.029154 0.029857 -0.187740 -0.012906 -0.116662 5.892435 13 H 0.006129 0.007733 -0.171929 0.000531 -0.064881 0.506260 14 H -0.026657 0.012083 0.089680 0.002657 0.045228 0.172575 15 C 0.008046 0.070457 -0.049877 0.010872 -0.003192 -0.009778 16 H -0.001606 0.013363 -0.004853 0.002683 -0.001660 0.003596 17 H -0.000197 -0.000188 -0.005535 -0.003979 -0.001344 0.000755 18 H -0.002137 0.005759 0.004852 0.001105 -0.000259 -0.000283 19 O 0.012338 0.000135 0.040897 -0.001025 0.004945 -0.088343 20 H 0.009039 0.002845 -0.000305 -0.002807 -0.002510 0.011378 21 O 0.020402 -0.037543 0.058557 0.008237 -0.027997 -0.113494 22 O 0.015244 -0.062145 -0.022487 -0.000627 0.008022 -0.008948 13 14 15 16 17 18 1 H 0.000152 -0.000332 -0.003982 -0.003184 0.001269 -0.002620 2 C 0.000560 0.004249 -0.230469 -0.050833 0.023553 -0.063908 3 H -0.000085 0.001263 -0.029689 -0.004365 0.002251 -0.005890 4 H 0.000155 0.000751 -0.047916 -0.005453 -0.002172 -0.018695 5 C -0.017302 -0.003396 -0.710651 -0.092744 -0.073697 -0.101900 6 C 0.033791 -0.027335 -0.063730 -0.011316 -0.029752 0.002718 7 H 0.006129 -0.026657 0.008046 -0.001606 -0.000197 -0.002137 8 H 0.007733 0.012083 0.070457 0.013363 -0.000188 0.005759 9 C -0.171929 0.089680 -0.049877 -0.004853 -0.005535 0.004852 10 H 0.000531 0.002657 0.010872 0.002683 -0.003979 0.001105 11 H -0.064881 0.045228 -0.003192 -0.001660 -0.001344 -0.000259 12 C 0.506260 0.172575 -0.009778 0.003596 0.000755 -0.000283 13 H 0.608793 -0.128867 0.002971 0.000594 0.001620 -0.000190 14 H -0.128867 0.529929 -0.015749 -0.000587 -0.004022 -0.003001 15 C 0.002971 -0.015749 7.047758 0.459188 0.389585 0.537630 16 H 0.000594 -0.000587 0.459188 0.362735 -0.000623 0.022251 17 H 0.001620 -0.004022 0.389585 -0.000623 0.372437 -0.001473 18 H -0.000190 -0.003001 0.537630 0.022251 -0.001473 0.383800 19 O -0.016935 0.032411 0.078003 0.012438 0.018564 0.032911 20 H 0.005639 -0.017558 -0.010591 0.001461 -0.005208 -0.000026 21 O 0.008096 -0.009375 0.000820 -0.000447 -0.000434 0.000033 22 O -0.005418 0.005008 -0.006536 0.000073 0.001464 -0.001045 19 20 21 22 1 H 0.001658 -0.000749 0.000117 0.001889 2 C -0.022238 0.010978 0.000490 0.006015 3 H 0.002014 -0.005855 -0.000144 0.000164 4 H -0.028823 0.010478 -0.000125 0.001902 5 C -0.638999 0.044104 0.006548 -0.013154 6 C 0.064012 -0.017406 0.051118 0.032856 7 H 0.012338 0.009039 0.020402 0.015244 8 H 0.000135 0.002845 -0.037543 -0.062145 9 C 0.040897 -0.000305 0.058557 -0.022487 10 H -0.001025 -0.002807 0.008237 -0.000627 11 H 0.004945 -0.002510 -0.027997 0.008022 12 C -0.088343 0.011378 -0.113494 -0.008948 13 H -0.016935 0.005639 0.008096 -0.005418 14 H 0.032411 -0.017558 -0.009375 0.005008 15 C 0.078003 -0.010591 0.000820 -0.006536 16 H 0.012438 0.001461 -0.000447 0.000073 17 H 0.018564 -0.005208 -0.000434 0.001464 18 H 0.032911 -0.000026 0.000033 -0.001045 19 O 9.474848 0.009277 0.013540 -0.017175 20 H 0.009277 0.707129 -0.005216 -0.007487 21 O 0.013540 -0.005216 8.581766 -0.327630 22 O -0.017175 -0.007487 -0.327630 8.727356 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003782 -0.001888 -0.002699 -0.000023 0.001133 -0.001040 2 C -0.001888 0.001323 0.002455 -0.000264 0.002618 0.001230 3 H -0.002699 0.002455 0.002961 0.000463 -0.002252 0.001560 4 H -0.000023 -0.000264 0.000463 -0.001274 0.000415 -0.000128 5 C 0.001133 0.002618 -0.002252 0.000415 -0.005735 0.007756 6 C -0.001040 0.001230 0.001560 -0.000128 0.007756 -0.008386 7 H -0.001894 0.001196 0.003910 -0.000121 0.004559 -0.002521 8 H 0.002055 -0.000667 -0.002215 -0.000083 -0.000204 -0.003066 9 C -0.000073 -0.000887 -0.000596 0.000410 -0.002142 0.010155 10 H -0.000029 -0.000087 -0.000023 -0.000005 0.000538 -0.003793 11 H 0.000029 -0.000262 -0.000082 0.000024 -0.000172 0.008816 12 C 0.000053 0.001145 -0.000029 0.000013 -0.001745 0.004272 13 H 0.000029 0.000112 0.000009 -0.000013 0.000518 -0.004067 14 H -0.000321 0.000874 0.000166 -0.000002 -0.000233 -0.003159 15 C 0.002862 -0.005458 -0.004277 0.000511 -0.009857 -0.000971 16 H 0.000059 -0.000009 -0.000191 -0.000070 -0.000097 -0.000697 17 H 0.000048 0.000369 0.000133 -0.000075 0.004156 -0.000803 18 H 0.000363 -0.001162 -0.000681 0.000390 -0.003192 0.000255 19 O -0.001961 0.000047 0.001468 -0.000235 0.004272 0.000608 20 H 0.000945 -0.000681 -0.000336 0.000144 0.001640 -0.000073 21 O 0.000297 -0.000624 -0.000153 0.000031 0.001040 -0.000877 22 O -0.001247 -0.000226 0.000461 -0.000170 0.002898 -0.003012 7 8 9 10 11 12 1 H -0.001894 0.002055 -0.000073 -0.000029 0.000029 0.000053 2 C 0.001196 -0.000667 -0.000887 -0.000087 -0.000262 0.001145 3 H 0.003910 -0.002215 -0.000596 -0.000023 -0.000082 -0.000029 4 H -0.000121 -0.000083 0.000410 -0.000005 0.000024 0.000013 5 C 0.004559 -0.000204 -0.002142 0.000538 -0.000172 -0.001745 6 C -0.002521 -0.003066 0.010155 -0.003793 0.008816 0.004272 7 H -0.003582 -0.002428 0.004944 -0.003668 0.003020 0.006990 8 H -0.002428 0.010382 -0.002915 0.002179 -0.000841 -0.002679 9 C 0.004944 -0.002915 0.003352 0.003516 -0.005704 -0.004281 10 H -0.003668 0.002179 0.003516 0.000828 0.003147 0.000091 11 H 0.003020 -0.000841 -0.005704 0.003147 -0.007851 -0.001208 12 C 0.006990 -0.002679 -0.004281 0.000091 -0.001208 0.002837 13 H -0.000071 -0.000638 0.001382 -0.001861 0.001902 0.005882 14 H 0.006491 -0.010127 0.011592 -0.001173 -0.003868 -0.017737 15 C -0.010171 0.006346 -0.001009 0.002294 0.000375 0.001126 16 H 0.000764 -0.000300 0.000346 -0.000009 0.000039 -0.000444 17 H 0.000079 0.000053 0.000463 -0.000244 0.000068 0.000175 18 H -0.001353 0.000775 -0.000602 0.000254 -0.000037 0.000483 19 O 0.000603 -0.001637 0.000829 -0.000247 -0.000320 -0.004706 20 H -0.001306 0.001766 -0.001621 0.000228 0.000011 0.002289 21 O -0.005873 0.014250 -0.005619 0.000767 0.004214 -0.029243 22 O 0.002313 -0.013468 0.002726 -0.000835 -0.000690 0.029301 13 14 15 16 17 18 1 H 0.000029 -0.000321 0.002862 0.000059 0.000048 0.000363 2 C 0.000112 0.000874 -0.005458 -0.000009 0.000369 -0.001162 3 H 0.000009 0.000166 -0.004277 -0.000191 0.000133 -0.000681 4 H -0.000013 -0.000002 0.000511 -0.000070 -0.000075 0.000390 5 C 0.000518 -0.000233 -0.009857 -0.000097 0.004156 -0.003192 6 C -0.004067 -0.003159 -0.000971 -0.000697 -0.000803 0.000255 7 H -0.000071 0.006491 -0.010171 0.000764 0.000079 -0.001353 8 H -0.000638 -0.010127 0.006346 -0.000300 0.000053 0.000775 9 C 0.001382 0.011592 -0.001009 0.000346 0.000463 -0.000602 10 H -0.001861 -0.001173 0.002294 -0.000009 -0.000244 0.000254 11 H 0.001902 -0.003868 0.000375 0.000039 0.000068 -0.000037 12 C 0.005882 -0.017737 0.001126 -0.000444 0.000175 0.000483 13 H -0.001534 0.003768 0.000006 -0.000030 -0.000109 0.000062 14 H 0.003768 0.008036 -0.004813 -0.000262 0.000645 -0.000344 15 C 0.000006 -0.004813 0.031863 0.000416 -0.005996 0.006560 16 H -0.000030 -0.000262 0.000416 -0.001085 0.000107 0.001163 17 H -0.000109 0.000645 -0.005996 0.000107 0.001785 -0.001389 18 H 0.000062 -0.000344 0.006560 0.001163 -0.001389 0.000397 19 O 0.000097 0.009551 -0.011721 0.000304 0.000732 -0.002394 20 H 0.000021 -0.002689 0.003020 0.000053 -0.000112 0.000380 21 O -0.000586 0.004779 0.001050 0.000032 -0.000069 0.000021 22 O 0.001509 -0.010053 -0.001846 0.000014 -0.000090 -0.000040 19 20 21 22 1 H -0.001961 0.000945 0.000297 -0.001247 2 C 0.000047 -0.000681 -0.000624 -0.000226 3 H 0.001468 -0.000336 -0.000153 0.000461 4 H -0.000235 0.000144 0.000031 -0.000170 5 C 0.004272 0.001640 0.001040 0.002898 6 C 0.000608 -0.000073 -0.000877 -0.003012 7 H 0.000603 -0.001306 -0.005873 0.002313 8 H -0.001637 0.001766 0.014250 -0.013468 9 C 0.000829 -0.001621 -0.005619 0.002726 10 H -0.000247 0.000228 0.000767 -0.000835 11 H -0.000320 0.000011 0.004214 -0.000690 12 C -0.004706 0.002289 -0.029243 0.029301 13 H 0.000097 0.000021 -0.000586 0.001509 14 H 0.009551 -0.002689 0.004779 -0.010053 15 C -0.011721 0.003020 0.001050 -0.001846 16 H 0.000304 0.000053 0.000032 0.000014 17 H 0.000732 -0.000112 -0.000069 -0.000090 18 H -0.002394 0.000380 0.000021 -0.000040 19 O 0.007762 -0.005173 -0.001547 0.000630 20 H -0.005173 0.001986 -0.000709 -0.001519 21 O -0.001547 -0.000709 0.495425 -0.160777 22 O 0.000630 -0.001519 -0.160777 0.829981 Mulliken charges and spin densities: 1 2 1 H 0.251120 0.000477 2 C -1.726265 -0.000849 3 H 0.265295 0.000049 4 H 0.249010 -0.000062 5 C 2.460569 0.005915 6 C -0.604912 0.002057 7 H 0.329271 0.001881 8 H 0.391408 -0.003463 9 C -0.595083 0.014263 10 H 0.185637 0.001868 11 H 0.197985 0.000610 12 C -0.095554 -0.007415 13 H 0.222584 0.006388 14 H 0.341045 -0.008877 15 C -1.423172 0.000310 16 H 0.299289 0.000100 17 H 0.317123 -0.000073 18 H 0.210369 -0.000094 19 O -0.984453 -0.003038 20 H 0.263391 -0.001735 21 O -0.227318 0.315828 22 O -0.327339 0.675860 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.960840 -0.000384 5 C 2.460569 0.005915 6 C 0.115768 0.000475 9 C -0.211461 0.016741 12 C 0.468075 -0.009905 15 C -0.596391 0.000243 19 O -0.721062 -0.004773 21 O -0.227318 0.315828 22 O -0.327339 0.675860 Electronic spatial extent (au): = 1368.8735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4115 Y= 2.5820 Z= 0.9853 Tot= 2.7941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.9622 YY= -55.5986 ZZ= -57.5775 XY= -3.8463 XZ= 3.3149 YZ= -0.8914 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9161 YY= 1.4475 ZZ= -0.5314 XY= -3.8463 XZ= 3.3149 YZ= -0.8914 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1453 YYY= -4.8508 ZZZ= 0.4686 XYY= -5.7045 XXY= 9.7084 XXZ= -5.7778 XZZ= -8.8224 YZZ= 0.5950 YYZ= -1.5543 XYZ= -0.4362 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1124.5285 YYYY= -410.5149 ZZZZ= -253.6950 XXXY= -17.9191 XXXZ= 4.5771 YYYX= -0.6321 YYYZ= 3.2798 ZZZX= 1.6385 ZZZY= 2.9702 XXYY= -258.6864 XXZZ= -220.4765 YYZZ= -109.0100 XXYZ= 4.7863 YYXZ= 3.6050 ZZXY= 6.6330 N-N= 5.087907336527D+02 E-N=-2.097743038471D+03 KE= 4.593170973300D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00022 -0.00008 -0.00007 2 C(13) -0.00004 -0.04405 -0.01572 -0.01469 3 H(1) 0.00000 0.01985 0.00708 0.00662 4 H(1) 0.00000 -0.01471 -0.00525 -0.00491 5 C(13) 0.00002 0.02662 0.00950 0.00888 6 C(13) 0.00068 0.76720 0.27376 0.25591 7 H(1) 0.00093 4.16408 1.48585 1.38899 8 H(1) 0.00069 3.07766 1.09819 1.02660 9 C(13) 0.01290 14.50159 5.17453 4.83721 10 H(1) 0.00099 4.43307 1.58183 1.47871 11 H(1) -0.00017 -0.73867 -0.26358 -0.24639 12 C(13) -0.01047 -11.76931 -4.19958 -3.92582 13 H(1) 0.00129 5.75124 2.05219 1.91841 14 H(1) 0.00217 9.71135 3.46525 3.23936 15 C(13) -0.00009 -0.10311 -0.03679 -0.03440 16 H(1) -0.00001 -0.04306 -0.01536 -0.01436 17 H(1) 0.00002 0.07713 0.02752 0.02573 18 H(1) -0.00001 -0.05519 -0.01969 -0.01841 19 O(17) -0.00074 0.44883 0.16015 0.14971 20 H(1) 0.00011 0.50137 0.17890 0.16724 21 O(17) 0.04347 -26.35124 -9.40278 -8.78983 22 O(17) 0.04087 -24.77285 -8.83957 -8.26333 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003590 -0.001818 -0.001773 2 Atom 0.003001 -0.001547 -0.001454 3 Atom 0.001787 -0.000940 -0.000847 4 Atom 0.002037 -0.000994 -0.001043 5 Atom 0.004919 -0.002087 -0.002832 6 Atom 0.006278 -0.000186 -0.006091 7 Atom 0.001562 -0.000906 -0.000656 8 Atom 0.006386 -0.004543 -0.001843 9 Atom 0.010312 -0.000336 -0.009976 10 Atom -0.000851 0.003507 -0.002655 11 Atom -0.003778 0.004403 -0.000625 12 Atom -0.001500 0.009409 -0.007909 13 Atom -0.008823 0.013528 -0.004705 14 Atom -0.003645 0.002699 0.000946 15 Atom 0.001583 -0.000453 -0.001130 16 Atom 0.001183 -0.000296 -0.000886 17 Atom 0.001129 -0.000112 -0.001018 18 Atom 0.001286 -0.000610 -0.000676 19 Atom 0.001538 -0.000670 -0.000867 20 Atom 0.015345 -0.010291 -0.005054 21 Atom -0.218888 -0.811639 1.030527 22 Atom -0.324343 -1.407785 1.732128 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001093 0.001473 -0.000241 2 Atom -0.000010 0.000651 -0.000033 3 Atom 0.000234 0.000780 0.000095 4 Atom -0.000212 -0.000096 0.000025 5 Atom 0.002131 -0.000214 -0.000114 6 Atom 0.008265 0.003313 0.002183 7 Atom 0.002215 0.002334 0.001466 8 Atom 0.005486 0.010443 0.003413 9 Atom 0.019373 0.013895 0.009643 10 Atom 0.004174 -0.000201 -0.001200 11 Atom 0.003721 0.001593 0.006249 12 Atom 0.010116 -0.000111 -0.008003 13 Atom -0.000534 0.000068 -0.007591 14 Atom 0.007130 -0.008306 -0.011505 15 Atom 0.001284 -0.000503 -0.000427 16 Atom 0.001070 -0.000014 0.000005 17 Atom 0.001661 -0.000917 -0.000590 18 Atom 0.000692 -0.000632 -0.000195 19 Atom -0.000547 -0.001915 -0.001863 20 Atom -0.000624 -0.010401 0.000360 21 Atom 0.206019 1.105809 0.269060 22 Atom 0.309037 1.890391 0.494206 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0022 -1.153 -0.411 -0.385 -0.2863 -0.2664 0.9203 1 H(1) Bbb -0.0020 -1.076 -0.384 -0.359 0.1041 0.9462 0.3063 Bcc 0.0042 2.229 0.795 0.743 0.9525 -0.1835 0.2432 Baa -0.0016 -0.212 -0.076 -0.071 -0.0978 0.7082 0.6992 2 C(13) Bbb -0.0015 -0.203 -0.073 -0.068 0.1026 0.7060 -0.7007 Bcc 0.0031 0.415 0.148 0.139 0.9899 -0.0032 0.1417 Baa -0.0011 -0.570 -0.204 -0.190 -0.2335 -0.2673 0.9349 3 H(1) Bbb -0.0010 -0.509 -0.181 -0.170 -0.1496 0.9599 0.2371 Bcc 0.0020 1.079 0.385 0.360 0.9608 0.0845 0.2641 Baa -0.0011 -0.562 -0.201 -0.188 0.0021 -0.3875 0.9219 4 H(1) Bbb -0.0010 -0.534 -0.191 -0.178 0.0765 0.9192 0.3862 Bcc 0.0021 1.097 0.391 0.366 0.9971 -0.0697 -0.0316 Baa -0.0029 -0.383 -0.137 -0.128 -0.0526 0.2878 0.9562 5 C(13) Bbb -0.0027 -0.358 -0.128 -0.119 -0.2663 0.9189 -0.2912 Bcc 0.0055 0.741 0.264 0.247 0.9625 0.2700 -0.0283 Baa -0.0069 -0.930 -0.332 -0.310 -0.2024 -0.0681 0.9769 6 C(13) Bbb -0.0058 -0.782 -0.279 -0.261 -0.5525 0.8316 -0.0565 Bcc 0.0128 1.712 0.611 0.571 0.8086 0.5511 0.2060 Baa -0.0023 -1.206 -0.431 -0.402 -0.1600 0.8336 -0.5287 7 H(1) Bbb -0.0021 -1.127 -0.402 -0.376 -0.6382 0.3213 0.6996 Bcc 0.0044 2.333 0.833 0.778 0.7531 0.4493 0.4806 Baa -0.0090 -4.791 -1.710 -1.598 -0.5839 0.1023 0.8054 8 H(1) Bbb -0.0066 -3.515 -1.254 -1.173 -0.1916 0.9466 -0.2592 Bcc 0.0156 8.307 2.964 2.771 0.7889 0.3057 0.5331 Baa -0.0170 -2.287 -0.816 -0.763 -0.4841 0.0574 0.8731 9 C(13) Bbb -0.0149 -1.993 -0.711 -0.665 -0.4652 0.8283 -0.3123 Bcc 0.0319 4.281 1.527 1.428 0.7411 0.5574 0.3743 Baa -0.0036 -1.933 -0.690 -0.645 0.7229 -0.5029 -0.4738 10 H(1) Bbb -0.0026 -1.365 -0.487 -0.455 0.4673 -0.1492 0.8714 Bcc 0.0062 3.298 1.177 1.100 0.5089 0.8514 -0.1272 Baa -0.0056 -3.004 -1.072 -1.002 0.7024 -0.5454 0.4574 11 H(1) Bbb -0.0042 -2.221 -0.793 -0.741 -0.6536 -0.2398 0.7178 Bcc 0.0098 5.225 1.864 1.743 0.2818 0.8032 0.5249 Baa -0.0127 -1.706 -0.609 -0.569 -0.4180 0.4719 0.7762 12 C(13) Bbb -0.0047 -0.628 -0.224 -0.209 0.7859 -0.2408 0.5696 Bcc 0.0174 2.334 0.833 0.779 0.4557 0.8481 -0.2703 Baa -0.0088 -4.719 -1.684 -1.574 0.9962 0.0483 0.0723 13 H(1) Bbb -0.0074 -3.971 -1.417 -1.324 -0.0844 0.3373 0.9376 Bcc 0.0163 8.689 3.101 2.898 -0.0209 0.9402 -0.3401 Baa -0.0105 -5.614 -2.003 -1.873 0.5274 0.3778 0.7610 14 H(1) Bbb -0.0082 -4.349 -1.552 -1.451 0.7275 -0.6635 -0.1748 Bcc 0.0187 9.963 3.555 3.323 0.4388 0.6458 -0.6248 Baa -0.0013 -0.181 -0.064 -0.060 -0.0867 0.5282 0.8447 15 C(13) Bbb -0.0010 -0.131 -0.047 -0.044 -0.4645 0.7287 -0.5033 Bcc 0.0023 0.312 0.111 0.104 0.8813 0.4360 -0.1822 Baa -0.0009 -0.475 -0.169 -0.158 0.1500 -0.2778 0.9489 16 H(1) Bbb -0.0009 -0.455 -0.163 -0.152 -0.4395 0.8409 0.3157 Bcc 0.0017 0.930 0.332 0.310 0.8856 0.4644 -0.0040 Baa -0.0014 -0.725 -0.259 -0.242 0.4257 -0.1448 0.8932 17 H(1) Bbb -0.0013 -0.667 -0.238 -0.223 -0.4440 0.8267 0.3456 Bcc 0.0026 1.392 0.497 0.464 0.7885 0.5437 -0.2877 Baa -0.0009 -0.461 -0.164 -0.154 0.3450 -0.2452 0.9060 18 H(1) Bbb -0.0008 -0.444 -0.158 -0.148 -0.2037 0.9227 0.3273 Bcc 0.0017 0.905 0.323 0.302 0.9162 0.2975 -0.2684 Baa -0.0033 0.239 0.085 0.080 0.3541 0.5878 0.7274 19 O(17) Bbb 0.0006 -0.046 -0.017 -0.015 -0.4330 0.7924 -0.4297 Bcc 0.0027 -0.193 -0.069 -0.064 0.8290 0.1628 -0.5351 Baa -0.0103 -5.505 -1.964 -1.836 -0.0170 0.9947 -0.1016 20 H(1) Bbb -0.0094 -5.022 -1.792 -1.675 0.3875 0.1003 0.9164 Bcc 0.0197 10.527 3.756 3.511 0.9217 -0.0238 -0.3872 Baa -0.9024 65.298 23.300 21.781 0.6828 -0.6672 -0.2978 21 O(17) Bbb -0.8181 59.200 21.124 19.747 0.5313 0.7332 -0.4245 Bcc 1.7205 -124.497 -44.424 -41.528 0.5015 0.1317 0.8551 Baa -1.4900 107.817 38.472 35.964 -0.3193 0.9467 0.0421 22 O(17) Bbb -1.4440 104.488 37.284 34.853 0.8008 0.2933 -0.5222 Bcc 2.9340 -212.305 -75.756 -70.817 0.5068 0.1330 0.8518 --------------------------------------------------------------------------------- 1\1\GINC-NODE376\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\05-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M001\\0,2\H,1.72428552 7,-1.938984783,1.0707523831\C,2.2860538438,-1.0977451212,0.6612679114\ H,2.8316827914,-0.6219465611,1.4776246276\H,3.0047686582,-1.4856878721 ,-0.0596005294\C,1.3428658246,-0.1113954997,-0.0282010657\C,0.30890577 2,0.3811095602,0.9996060915\H,0.8580385441,0.8577956469,1.8145088133\H ,-0.1771769802,-0.4924047627,1.4421753524\C,-0.7597737147,1.3643194049 ,0.52307841\H,-0.2959620281,2.2336054531,0.0519249743\H,-1.2957368271, 1.742038242,1.3961086501\C,-1.7836871215,0.8309493928,-0.4651573747\H, -2.5311428727,1.5898908713,-0.6908101325\H,-1.3298093965,0.4618408644, -1.3801108082\C,2.1395113516,1.0382161498,-0.6300783132\H,2.6554393108 ,1.6018119838,0.1477786861\H,1.4924635763,1.7162244026,-1.1853435781\H ,2.8818091249,0.6464737149,-1.3246688864\O,0.7124953163,-0.7591087731, -1.1301908139\H,-0.000322775,-1.3148794885,-0.7995311835\O,-2.56142877 94,-0.2491409203,0.1122727083\O,-2.0031241458,-1.4147679048,-0.0394519 224\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0478102\S2=0.754697\S2 -1=0.\S2A=0.750014\RMSD=3.572e-09\RMSF=1.994e-05\Dipole=0.1682109,1.01 20363,0.3948311\Quadrupole=-0.7472217,1.1298042,-0.3825825,-2.8580875, 2.4395652,-0.6848129\PG=C01 [X(C6H13O3)]\\@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 7 days 16 hours 10 minutes 10.8 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 5 14:02:53 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: "25-mhhp-r001-avtz.chk" ---- M001 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.724285527,-1.938984783,1.0707523831 C,0,2.2860538438,-1.0977451212,0.6612679114 H,0,2.8316827914,-0.6219465611,1.4776246276 H,0,3.0047686582,-1.4856878721,-0.0596005294 C,0,1.3428658246,-0.1113954997,-0.0282010657 C,0,0.308905772,0.3811095602,0.9996060915 H,0,0.8580385441,0.8577956469,1.8145088133 H,0,-0.1771769802,-0.4924047627,1.4421753524 C,0,-0.7597737147,1.3643194049,0.52307841 H,0,-0.2959620281,2.2336054531,0.0519249743 H,0,-1.2957368271,1.742038242,1.3961086501 C,0,-1.7836871215,0.8309493928,-0.4651573747 H,0,-2.5311428727,1.5898908713,-0.6908101325 H,0,-1.3298093965,0.4618408644,-1.3801108082 C,0,2.1395113516,1.0382161498,-0.6300783132 H,0,2.6554393108,1.6018119838,0.1477786861 H,0,1.4924635763,1.7162244026,-1.1853435781 H,0,2.8818091249,0.6464737149,-1.3246688864 O,0,0.7124953163,-0.7591087731,-1.1301908139 H,0,-0.000322775,-1.3148794885,-0.7995311835 O,0,-2.5614287794,-0.2491409203,0.1122727083 O,0,-2.0031241458,-1.4147679048,-0.0394519224 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0913 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0911 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.529 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5388 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5227 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4252 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0922 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0932 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5284 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0921 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0918 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5197 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0889 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.086 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4508 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0904 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0894 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0895 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9625 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3013 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.2295 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.2646 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.422 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6914 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.3796 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.7744 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 108.6484 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.0322 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.167 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.957 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 111.3891 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 105.5984 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.4701 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.2649 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.87 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 105.6784 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.6636 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.2287 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.4629 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 108.4506 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 116.621 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.1446 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 106.556 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.0981 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.6491 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.6787 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.3247 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 110.4383 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 103.4968 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.8382 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.8438 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.1388 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.6946 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.8429 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.5599 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.6694 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.927 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 112.9823 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 58.6962 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -178.4096 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -62.9586 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -61.5844 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 61.3097 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 176.7608 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 177.9869 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -59.1189 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 56.3321 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 59.3283 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -54.3879 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -178.9182 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -62.3978 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -176.114 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 59.3556 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 179.6151 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 65.8988 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -58.6315 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -62.7502 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 176.0692 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 57.1196 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 58.1779 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -63.0027 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 178.0477 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 179.5643 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 58.3838 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.5658 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 78.5703 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -41.4104 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -163.1642 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -54.3965 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -170.3326 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 67.4226 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 67.2577 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -48.6784 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -170.9232 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -178.4472 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 65.6167 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) -56.6281 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 176.4981 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -59.3132 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 61.9875 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) -59.6552 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 64.5335 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -174.1658 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 54.0694 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 178.2581 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) -60.4412 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -87.2693 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 153.8483 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) 36.8162 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.724286 -1.938985 1.070752 2 6 0 2.286054 -1.097745 0.661268 3 1 0 2.831683 -0.621947 1.477625 4 1 0 3.004769 -1.485688 -0.059601 5 6 0 1.342866 -0.111395 -0.028201 6 6 0 0.308906 0.381110 0.999606 7 1 0 0.858039 0.857796 1.814509 8 1 0 -0.177177 -0.492405 1.442175 9 6 0 -0.759774 1.364319 0.523078 10 1 0 -0.295962 2.233605 0.051925 11 1 0 -1.295737 1.742038 1.396109 12 6 0 -1.783687 0.830949 -0.465157 13 1 0 -2.531143 1.589891 -0.690810 14 1 0 -1.329809 0.461841 -1.380111 15 6 0 2.139511 1.038216 -0.630078 16 1 0 2.655439 1.601812 0.147779 17 1 0 1.492464 1.716224 -1.185344 18 1 0 2.881809 0.646474 -1.324669 19 8 0 0.712495 -0.759109 -1.130191 20 1 0 -0.000323 -1.314879 -0.799531 21 8 0 -2.561429 -0.249141 0.112273 22 8 0 -2.003124 -1.414768 -0.039452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091304 0.000000 3 H 1.768181 1.091116 0.000000 4 H 1.767148 1.089358 1.771742 0.000000 5 C 2.166394 1.529005 2.178245 2.156754 0.000000 6 C 2.718676 2.492107 2.756633 3.445944 1.538838 7 H 3.020851 2.682039 2.489659 3.689533 2.137749 8 H 2.417873 2.654008 3.011856 3.656053 2.148885 9 C 4.169210 3.918919 4.213665 4.757503 2.627306 10 H 4.746569 4.258638 4.468664 4.973973 2.862028 11 H 4.772455 4.629642 4.757170 5.570606 3.525067 12 C 4.726249 4.642358 5.214110 5.334847 3.294583 13 H 5.802132 5.679515 6.193079 6.364270 4.282683 14 H 4.593277 4.435539 5.163261 4.932057 3.049500 15 C 3.453833 2.500276 2.770858 2.728407 1.522665 16 H 3.775734 2.772675 2.597047 3.114112 2.165386 17 H 4.301658 3.458061 3.788397 3.715724 2.168306 18 H 3.709784 2.709459 3.076402 2.482263 2.150242 19 O 2.694435 2.408337 3.363104 2.632223 1.425230 20 H 2.619493 2.721874 3.699439 3.099556 1.961499 21 O 4.705486 4.951728 5.575735 5.704484 3.909248 22 O 3.924403 4.357586 5.128883 5.008435 3.590899 6 7 8 9 10 6 C 0.000000 7 H 1.092173 0.000000 8 H 1.093239 1.741650 0.000000 9 C 1.528351 2.131121 2.152111 0.000000 10 H 2.166958 2.516202 3.062358 1.092138 0.000000 11 H 2.141079 2.365522 2.499207 1.091838 1.745857 12 C 2.593614 3.489457 2.823129 1.519701 2.109062 13 H 3.519167 4.277749 3.798255 2.159203 2.441732 14 H 2.890494 3.892178 3.194440 2.182095 2.501743 15 C 2.537475 2.765995 3.464691 3.137191 2.797430 16 H 2.778839 2.561679 3.752988 3.443970 3.019788 17 H 2.820877 3.184103 3.817014 2.848704 2.235393 18 H 3.477428 3.740955 4.279003 4.146155 3.809492 19 O 2.449289 3.362561 2.734907 3.067543 3.372050 20 H 2.491766 3.505782 2.394366 3.082883 3.661165 21 O 3.069755 3.976892 2.740889 2.453156 3.361549 22 O 3.106493 4.097312 2.525877 3.096076 4.029067 11 12 13 14 15 11 H 0.000000 12 C 2.128964 0.000000 13 H 2.429940 1.088853 0.000000 14 H 3.057362 1.085995 1.786291 0.000000 15 C 4.049905 3.932130 4.703514 3.595962 0.000000 16 H 4.146056 4.547061 5.253952 4.417713 1.090359 17 H 3.799819 3.469228 4.055852 3.094614 1.089351 18 H 5.104389 4.747594 5.530991 4.216028 1.089461 19 O 4.083004 3.033394 4.028901 2.392527 2.348801 20 H 3.980412 2.810120 3.854162 2.293762 3.185069 21 O 2.686076 1.450828 2.006962 2.061453 4.930234 22 O 3.539302 2.296219 3.119462 2.402578 4.850505 16 17 18 19 20 16 H 0.000000 17 H 1.772799 0.000000 18 H 1.769750 1.758994 0.000000 19 O 3.313938 2.595894 2.592182 0.000000 20 H 4.056792 3.400714 3.525530 0.962459 0.000000 21 O 5.535612 4.688338 5.700506 3.538695 2.920008 22 O 5.553109 4.830664 5.455554 2.999031 2.144507 21 22 21 O 0.000000 22 O 1.301311 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.741293 -1.919081 1.077498 2 6 0 2.294652 -1.076098 0.660221 3 1 0 2.840002 -0.590797 1.471152 4 1 0 3.013311 -1.463001 -0.061262 5 6 0 1.340772 -0.101637 -0.031440 6 6 0 0.307370 0.389316 0.997671 7 1 0 0.856211 0.875523 1.807127 8 1 0 -0.169910 -0.485132 1.447910 9 6 0 -0.771059 1.361019 0.519509 10 1 0 -0.316138 2.230880 0.040810 11 1 0 -1.306241 1.740111 1.392423 12 6 0 -1.794956 0.813287 -0.460857 13 1 0 -2.549333 1.564868 -0.688111 14 1 0 -1.342103 0.441891 -1.375392 15 6 0 2.125744 1.050312 -0.644090 16 1 0 2.640537 1.622926 0.127910 17 1 0 1.470999 1.719637 -1.200865 18 1 0 2.868127 0.659964 -1.339374 19 8 0 0.710817 -0.761344 -1.126530 20 1 0 0.003825 -1.320564 -0.789244 21 8 0 -2.561678 -0.269152 0.126821 22 8 0 -1.994854 -1.431306 -0.019874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6141777 1.0612032 0.9377863 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 508.8065625336 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 = 508.7907336527 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r001-avtz.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 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.047810181 A.U. after 1 cycles NFock= 1 Conv=0.66D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.12549596D+03 **** Warning!!: The largest beta MO coefficient is 0.12689660D+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= 7.16D+01 1.76D+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= 8.55D+00 5.08D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 5.57D-01 1.23D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.33D-02 1.29D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.78D-04 1.02D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.63D-06 9.29D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.73D-08 7.33D-06. 40 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.59D-10 6.97D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.33D-12 6.01D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.85D-14 8.04D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 5.25D-15 5.94D-09. 2 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.27D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.93D-15 Solved reduced A of dimension 513 with 69 vectors. Isotropic polarizability for W= 0.000000 87.89 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 -- -19.38329 -19.33197 -19.24056 -10.35241 -10.34521 Alpha occ. eigenvalues -- -10.30395 -10.29027 -10.27269 -10.27032 -1.31687 Alpha occ. eigenvalues -- -1.12144 -0.99731 -0.90972 -0.86637 -0.79324 Alpha occ. eigenvalues -- -0.78418 -0.71541 -0.66638 -0.62979 -0.61628 Alpha occ. eigenvalues -- -0.59589 -0.57596 -0.55529 -0.54498 -0.52162 Alpha occ. eigenvalues -- -0.50631 -0.48075 -0.47365 -0.46758 -0.46345 Alpha occ. eigenvalues -- -0.44793 -0.43772 -0.42973 -0.39913 -0.37710 Alpha occ. eigenvalues -- -0.36886 -0.34966 Alpha virt. eigenvalues -- 0.02737 0.03430 0.03804 0.04242 0.05424 Alpha virt. eigenvalues -- 0.05507 0.05540 0.06080 0.06413 0.07594 Alpha virt. eigenvalues -- 0.08046 0.08257 0.08721 0.10142 0.10593 Alpha virt. eigenvalues -- 0.10817 0.11362 0.12124 0.12208 0.12463 Alpha virt. eigenvalues -- 0.13110 0.13833 0.13990 0.14095 0.14372 Alpha virt. eigenvalues -- 0.15047 0.15270 0.15476 0.15686 0.15848 Alpha virt. eigenvalues -- 0.16864 0.17710 0.17926 0.18164 0.18780 Alpha virt. eigenvalues -- 0.19724 0.20019 0.20547 0.21651 0.22169 Alpha virt. eigenvalues -- 0.22410 0.22853 0.23276 0.23568 0.23869 Alpha virt. eigenvalues -- 0.25123 0.25437 0.25623 0.26220 0.26762 Alpha virt. eigenvalues -- 0.27017 0.27654 0.27906 0.28291 0.28697 Alpha virt. eigenvalues -- 0.28915 0.29532 0.29992 0.30369 0.30855 Alpha virt. eigenvalues -- 0.31567 0.31788 0.32137 0.32931 0.33729 Alpha virt. eigenvalues -- 0.34151 0.34396 0.35096 0.35304 0.35444 Alpha virt. eigenvalues -- 0.36558 0.37030 0.37466 0.37719 0.38416 Alpha virt. eigenvalues -- 0.38833 0.39088 0.39263 0.39872 0.40362 Alpha virt. eigenvalues -- 0.40609 0.40971 0.41473 0.42029 0.42163 Alpha virt. eigenvalues -- 0.42979 0.43119 0.43513 0.43704 0.44299 Alpha virt. eigenvalues -- 0.44398 0.45781 0.46051 0.46445 0.46634 Alpha virt. eigenvalues -- 0.47386 0.47973 0.48454 0.48629 0.49460 Alpha virt. eigenvalues -- 0.50197 0.50268 0.50672 0.51833 0.51981 Alpha virt. eigenvalues -- 0.52557 0.53114 0.53502 0.54235 0.54578 Alpha virt. eigenvalues -- 0.54606 0.55089 0.55398 0.56272 0.57090 Alpha virt. eigenvalues -- 0.57473 0.57852 0.58025 0.58553 0.58838 Alpha virt. eigenvalues -- 0.59349 0.60209 0.60548 0.61533 0.62104 Alpha virt. eigenvalues -- 0.62629 0.63008 0.63166 0.63742 0.64252 Alpha virt. eigenvalues -- 0.65027 0.65805 0.66226 0.67088 0.68268 Alpha virt. eigenvalues -- 0.68784 0.69324 0.70536 0.70960 0.71140 Alpha virt. eigenvalues -- 0.72145 0.73724 0.73978 0.74228 0.75348 Alpha virt. eigenvalues -- 0.76080 0.76400 0.77165 0.77664 0.78385 Alpha virt. eigenvalues -- 0.78751 0.79200 0.80600 0.81102 0.81670 Alpha virt. eigenvalues -- 0.82164 0.82717 0.83530 0.84061 0.84536 Alpha virt. eigenvalues -- 0.85358 0.85979 0.86570 0.86857 0.87393 Alpha virt. eigenvalues -- 0.87615 0.88791 0.89458 0.89718 0.89985 Alpha virt. eigenvalues -- 0.90833 0.91034 0.91673 0.92035 0.93131 Alpha virt. eigenvalues -- 0.93376 0.93488 0.94580 0.95596 0.95681 Alpha virt. eigenvalues -- 0.96409 0.96672 0.97696 0.98287 0.98909 Alpha virt. eigenvalues -- 0.99605 1.00267 1.00636 1.00902 1.01522 Alpha virt. eigenvalues -- 1.02131 1.02720 1.03006 1.04256 1.04707 Alpha virt. eigenvalues -- 1.05504 1.06067 1.06658 1.07403 1.08147 Alpha virt. eigenvalues -- 1.08854 1.09561 1.10439 1.10488 1.12180 Alpha virt. eigenvalues -- 1.12730 1.12970 1.13664 1.14589 1.14912 Alpha virt. eigenvalues -- 1.15391 1.15673 1.16122 1.17339 1.17707 Alpha virt. eigenvalues -- 1.18169 1.18263 1.19998 1.20259 1.21137 Alpha virt. eigenvalues -- 1.22157 1.23038 1.23226 1.24004 1.24612 Alpha virt. eigenvalues -- 1.26256 1.26344 1.27180 1.28251 1.28737 Alpha virt. eigenvalues -- 1.29273 1.29641 1.30807 1.31911 1.32736 Alpha virt. eigenvalues -- 1.33598 1.34304 1.35079 1.36132 1.37321 Alpha virt. eigenvalues -- 1.37664 1.37986 1.38190 1.38421 1.39454 Alpha virt. eigenvalues -- 1.40748 1.41749 1.42166 1.42997 1.43817 Alpha virt. eigenvalues -- 1.44308 1.44836 1.45202 1.46822 1.47065 Alpha virt. eigenvalues -- 1.47732 1.48348 1.48689 1.49501 1.49811 Alpha virt. eigenvalues -- 1.50429 1.51272 1.51745 1.53574 1.54179 Alpha virt. eigenvalues -- 1.54773 1.55068 1.56837 1.57493 1.57944 Alpha virt. eigenvalues -- 1.58370 1.59143 1.60154 1.60363 1.61073 Alpha virt. eigenvalues -- 1.61836 1.62314 1.63186 1.63471 1.63824 Alpha virt. eigenvalues -- 1.64087 1.64727 1.65265 1.66208 1.67510 Alpha virt. eigenvalues -- 1.67831 1.69184 1.69925 1.70337 1.70941 Alpha virt. eigenvalues -- 1.72116 1.72544 1.73110 1.73685 1.74895 Alpha virt. eigenvalues -- 1.75476 1.76459 1.76564 1.77298 1.78637 Alpha virt. eigenvalues -- 1.79012 1.79643 1.80853 1.81574 1.82330 Alpha virt. eigenvalues -- 1.82409 1.82940 1.83262 1.84843 1.85956 Alpha virt. eigenvalues -- 1.86869 1.87374 1.88431 1.89037 1.89664 Alpha virt. eigenvalues -- 1.90869 1.91838 1.92979 1.93644 1.94039 Alpha virt. eigenvalues -- 1.95748 1.96700 1.97668 1.98216 1.98456 Alpha virt. eigenvalues -- 1.99615 2.00340 2.01322 2.01457 2.02715 Alpha virt. eigenvalues -- 2.03848 2.05044 2.06465 2.07421 2.07709 Alpha virt. eigenvalues -- 2.09015 2.09340 2.10607 2.10841 2.11356 Alpha virt. eigenvalues -- 2.12882 2.14239 2.14900 2.16024 2.16721 Alpha virt. eigenvalues -- 2.17223 2.17791 2.19536 2.20172 2.21740 Alpha virt. eigenvalues -- 2.22003 2.22820 2.23604 2.24323 2.26009 Alpha virt. eigenvalues -- 2.26740 2.28614 2.29757 2.30529 2.30854 Alpha virt. eigenvalues -- 2.33101 2.33534 2.33709 2.34626 2.36195 Alpha virt. eigenvalues -- 2.37281 2.38348 2.40491 2.40736 2.41770 Alpha virt. eigenvalues -- 2.42226 2.44035 2.44465 2.47525 2.47646 Alpha virt. eigenvalues -- 2.49236 2.50791 2.52117 2.52945 2.56167 Alpha virt. eigenvalues -- 2.57438 2.58743 2.60499 2.61787 2.62730 Alpha virt. eigenvalues -- 2.64566 2.66344 2.68081 2.69224 2.72179 Alpha virt. eigenvalues -- 2.73688 2.76499 2.77110 2.80883 2.81535 Alpha virt. eigenvalues -- 2.83034 2.85838 2.87437 2.90371 2.91870 Alpha virt. eigenvalues -- 2.93290 2.93712 2.96254 3.00004 3.00718 Alpha virt. eigenvalues -- 3.04467 3.05643 3.07877 3.09737 3.10858 Alpha virt. eigenvalues -- 3.12654 3.15519 3.17537 3.19475 3.21015 Alpha virt. eigenvalues -- 3.22586 3.25229 3.27420 3.28987 3.31534 Alpha virt. eigenvalues -- 3.32558 3.33296 3.34554 3.35154 3.36725 Alpha virt. eigenvalues -- 3.38478 3.39358 3.40855 3.42138 3.44152 Alpha virt. eigenvalues -- 3.45195 3.46597 3.47389 3.49260 3.49411 Alpha virt. eigenvalues -- 3.51421 3.52076 3.52511 3.54869 3.55084 Alpha virt. eigenvalues -- 3.56117 3.56868 3.58857 3.60014 3.61415 Alpha virt. eigenvalues -- 3.61994 3.62148 3.63708 3.65140 3.65835 Alpha virt. eigenvalues -- 3.66467 3.66814 3.68219 3.69889 3.70665 Alpha virt. eigenvalues -- 3.72329 3.73504 3.75232 3.75698 3.76987 Alpha virt. eigenvalues -- 3.77428 3.79156 3.79611 3.80545 3.81395 Alpha virt. eigenvalues -- 3.82418 3.83813 3.84459 3.86649 3.87508 Alpha virt. eigenvalues -- 3.87999 3.89127 3.90011 3.90411 3.91517 Alpha virt. eigenvalues -- 3.92245 3.92784 3.94547 3.95264 3.96721 Alpha virt. eigenvalues -- 3.98215 3.99896 4.00784 4.02291 4.03172 Alpha virt. eigenvalues -- 4.03799 4.05514 4.05780 4.06990 4.09781 Alpha virt. eigenvalues -- 4.11389 4.12891 4.13489 4.14497 4.14715 Alpha virt. eigenvalues -- 4.15537 4.16471 4.17748 4.18474 4.21406 Alpha virt. eigenvalues -- 4.22351 4.23253 4.24972 4.27050 4.27791 Alpha virt. eigenvalues -- 4.28887 4.29965 4.32002 4.33139 4.34155 Alpha virt. eigenvalues -- 4.36297 4.38366 4.39648 4.40664 4.41739 Alpha virt. eigenvalues -- 4.42411 4.43450 4.44721 4.46554 4.47170 Alpha virt. eigenvalues -- 4.51280 4.51517 4.51908 4.52901 4.54860 Alpha virt. eigenvalues -- 4.56411 4.58031 4.59778 4.60851 4.60982 Alpha virt. eigenvalues -- 4.62487 4.64734 4.65823 4.68229 4.69069 Alpha virt. eigenvalues -- 4.70831 4.71370 4.73201 4.73655 4.74440 Alpha virt. eigenvalues -- 4.76248 4.77317 4.78365 4.81238 4.81534 Alpha virt. eigenvalues -- 4.85372 4.86550 4.88472 4.89254 4.91522 Alpha virt. eigenvalues -- 4.92749 4.94638 4.94898 4.97492 4.98572 Alpha virt. eigenvalues -- 4.99013 4.99828 5.02059 5.03841 5.05071 Alpha virt. eigenvalues -- 5.06216 5.07527 5.09992 5.11144 5.12491 Alpha virt. eigenvalues -- 5.12832 5.13466 5.14311 5.16697 5.17645 Alpha virt. eigenvalues -- 5.19129 5.21165 5.22446 5.23525 5.24597 Alpha virt. eigenvalues -- 5.27821 5.28379 5.28564 5.30004 5.30928 Alpha virt. eigenvalues -- 5.33171 5.33789 5.34374 5.36553 5.37162 Alpha virt. eigenvalues -- 5.39100 5.40977 5.42990 5.45127 5.45665 Alpha virt. eigenvalues -- 5.47629 5.48966 5.50830 5.53710 5.55459 Alpha virt. eigenvalues -- 5.58303 5.60406 5.63346 5.63984 5.65528 Alpha virt. eigenvalues -- 5.66536 5.68897 5.70758 5.75187 5.76473 Alpha virt. eigenvalues -- 5.84719 5.86009 5.87080 5.88100 5.89277 Alpha virt. eigenvalues -- 5.91291 5.93358 5.96009 5.99601 6.00786 Alpha virt. eigenvalues -- 6.01929 6.03767 6.06204 6.07959 6.10658 Alpha virt. eigenvalues -- 6.14169 6.16859 6.18978 6.25025 6.32245 Alpha virt. eigenvalues -- 6.33488 6.41468 6.43538 6.47729 6.50044 Alpha virt. eigenvalues -- 6.56477 6.57307 6.59614 6.61755 6.62266 Alpha virt. eigenvalues -- 6.64053 6.64930 6.69959 6.70256 6.73663 Alpha virt. eigenvalues -- 6.77638 6.78798 6.81038 6.84044 6.87719 Alpha virt. eigenvalues -- 6.89053 6.94759 6.96737 6.99060 7.10955 Alpha virt. eigenvalues -- 7.13023 7.14388 7.20682 7.23355 7.25186 Alpha virt. eigenvalues -- 7.26840 7.30739 7.37193 7.44411 7.46275 Alpha virt. eigenvalues -- 7.59456 7.72212 7.78026 7.91698 8.02912 Alpha virt. eigenvalues -- 8.35253 8.37161 13.70595 14.93950 17.10036 Alpha virt. eigenvalues -- 17.26419 17.55910 17.71285 18.10050 18.64973 Alpha virt. eigenvalues -- 19.37801 Beta occ. eigenvalues -- -19.37385 -19.31562 -19.24058 -10.35272 -10.34521 Beta occ. eigenvalues -- -10.30360 -10.29024 -10.27269 -10.27032 -1.28816 Beta occ. eigenvalues -- -1.12147 -0.96799 -0.90593 -0.86075 -0.79249 Beta occ. eigenvalues -- -0.77821 -0.71031 -0.66581 -0.61024 -0.60234 Beta occ. eigenvalues -- -0.57549 -0.57066 -0.55193 -0.53121 -0.51406 Beta occ. eigenvalues -- -0.48900 -0.47920 -0.47275 -0.46280 -0.44995 Beta occ. eigenvalues -- -0.44735 -0.43258 -0.42810 -0.39741 -0.36004 Beta occ. eigenvalues -- -0.34831 Beta virt. eigenvalues -- -0.04207 0.02758 0.03451 0.03814 0.04261 Beta virt. eigenvalues -- 0.05433 0.05522 0.05573 0.06179 0.06420 Beta virt. eigenvalues -- 0.07640 0.08055 0.08275 0.08749 0.10223 Beta virt. eigenvalues -- 0.10631 0.10854 0.11400 0.12138 0.12279 Beta virt. eigenvalues -- 0.12475 0.13131 0.13891 0.14009 0.14112 Beta virt. eigenvalues -- 0.14429 0.15106 0.15296 0.15529 0.15746 Beta virt. eigenvalues -- 0.16268 0.16891 0.17757 0.17951 0.18284 Beta virt. eigenvalues -- 0.18802 0.19822 0.20094 0.20652 0.21774 Beta virt. eigenvalues -- 0.22250 0.22626 0.23005 0.23314 0.23610 Beta virt. eigenvalues -- 0.23923 0.25253 0.25470 0.25716 0.26413 Beta virt. eigenvalues -- 0.26812 0.27065 0.27716 0.28041 0.28402 Beta virt. eigenvalues -- 0.28766 0.29300 0.29568 0.30075 0.30495 Beta virt. eigenvalues -- 0.30929 0.31661 0.31798 0.32171 0.33010 Beta virt. eigenvalues -- 0.33764 0.34181 0.34496 0.35117 0.35319 Beta virt. eigenvalues -- 0.35478 0.36581 0.37072 0.37512 0.37749 Beta virt. eigenvalues -- 0.38483 0.38846 0.39121 0.39292 0.39898 Beta virt. eigenvalues -- 0.40396 0.40659 0.40983 0.41509 0.42054 Beta virt. eigenvalues -- 0.42175 0.43019 0.43139 0.43526 0.43716 Beta virt. eigenvalues -- 0.44335 0.44427 0.45793 0.46091 0.46457 Beta virt. eigenvalues -- 0.46674 0.47414 0.48001 0.48528 0.48734 Beta virt. eigenvalues -- 0.49507 0.50219 0.50302 0.50685 0.51863 Beta virt. eigenvalues -- 0.52003 0.52577 0.53117 0.53537 0.54270 Beta virt. eigenvalues -- 0.54600 0.54628 0.55145 0.55420 0.56296 Beta virt. eigenvalues -- 0.57123 0.57552 0.57884 0.58045 0.58616 Beta virt. eigenvalues -- 0.58870 0.59472 0.60254 0.60582 0.61547 Beta virt. eigenvalues -- 0.62156 0.62702 0.63046 0.63246 0.63798 Beta virt. eigenvalues -- 0.64262 0.65040 0.65824 0.66250 0.67119 Beta virt. eigenvalues -- 0.68300 0.68821 0.69367 0.70553 0.71003 Beta virt. eigenvalues -- 0.71172 0.72220 0.73829 0.73999 0.74288 Beta virt. eigenvalues -- 0.75371 0.76234 0.76526 0.77299 0.77715 Beta virt. eigenvalues -- 0.78434 0.78856 0.79233 0.80647 0.81198 Beta virt. eigenvalues -- 0.81683 0.82221 0.82921 0.83560 0.84089 Beta virt. eigenvalues -- 0.84680 0.85398 0.86031 0.86619 0.86910 Beta virt. eigenvalues -- 0.87445 0.87673 0.88839 0.89525 0.89811 Beta virt. eigenvalues -- 0.90136 0.90923 0.91162 0.91759 0.92323 Beta virt. eigenvalues -- 0.93219 0.93422 0.93558 0.94648 0.95645 Beta virt. eigenvalues -- 0.95714 0.96484 0.96707 0.97809 0.98414 Beta virt. eigenvalues -- 0.99043 0.99698 1.00291 1.00695 1.00979 Beta virt. eigenvalues -- 1.01634 1.02144 1.02844 1.03076 1.04325 Beta virt. eigenvalues -- 1.04775 1.05651 1.06127 1.06776 1.07481 Beta virt. eigenvalues -- 1.08280 1.08896 1.09674 1.10455 1.10549 Beta virt. eigenvalues -- 1.12211 1.12744 1.13008 1.13683 1.14730 Beta virt. eigenvalues -- 1.14987 1.15429 1.15708 1.16216 1.17382 Beta virt. eigenvalues -- 1.17753 1.18228 1.18313 1.20019 1.20342 Beta virt. eigenvalues -- 1.21178 1.22179 1.23102 1.23287 1.24041 Beta virt. eigenvalues -- 1.24637 1.26291 1.26408 1.27294 1.28298 Beta virt. eigenvalues -- 1.28785 1.29303 1.29711 1.30818 1.31950 Beta virt. eigenvalues -- 1.32804 1.33624 1.34332 1.35270 1.36218 Beta virt. eigenvalues -- 1.37402 1.37755 1.38024 1.38247 1.38456 Beta virt. eigenvalues -- 1.39518 1.40788 1.41838 1.42209 1.43049 Beta virt. eigenvalues -- 1.43879 1.44344 1.44966 1.45246 1.46883 Beta virt. eigenvalues -- 1.47119 1.47771 1.48393 1.48746 1.49607 Beta virt. eigenvalues -- 1.49842 1.50470 1.51342 1.51779 1.53626 Beta virt. eigenvalues -- 1.54240 1.54827 1.55142 1.56909 1.57553 Beta virt. eigenvalues -- 1.58021 1.58437 1.59237 1.60182 1.60417 Beta virt. eigenvalues -- 1.61148 1.61917 1.62358 1.63225 1.63492 Beta virt. eigenvalues -- 1.63891 1.64191 1.64780 1.65308 1.66242 Beta virt. eigenvalues -- 1.67675 1.67876 1.69216 1.69982 1.70380 Beta virt. eigenvalues -- 1.70990 1.72149 1.72570 1.73230 1.73855 Beta virt. eigenvalues -- 1.74925 1.75564 1.76568 1.76647 1.77372 Beta virt. eigenvalues -- 1.78663 1.79076 1.79726 1.80920 1.81677 Beta virt. eigenvalues -- 1.82491 1.82683 1.83012 1.83379 1.84891 Beta virt. eigenvalues -- 1.86126 1.86933 1.87468 1.88481 1.89082 Beta virt. eigenvalues -- 1.89703 1.91039 1.91954 1.93089 1.93702 Beta virt. eigenvalues -- 1.94106 1.95882 1.96785 1.97792 1.98281 Beta virt. eigenvalues -- 1.98546 1.99727 2.00465 2.01398 2.01597 Beta virt. eigenvalues -- 2.03007 2.03901 2.05134 2.06665 2.07516 Beta virt. eigenvalues -- 2.08060 2.09315 2.09581 2.10922 2.11138 Beta virt. eigenvalues -- 2.11485 2.13116 2.14482 2.15090 2.16179 Beta virt. eigenvalues -- 2.16895 2.17545 2.17986 2.19821 2.20375 Beta virt. eigenvalues -- 2.21840 2.22255 2.23235 2.23870 2.24399 Beta virt. eigenvalues -- 2.26117 2.27115 2.29069 2.29956 2.30653 Beta virt. eigenvalues -- 2.31295 2.33352 2.34079 2.34277 2.34782 Beta virt. eigenvalues -- 2.36318 2.37555 2.38594 2.40876 2.41139 Beta virt. eigenvalues -- 2.41996 2.42374 2.44273 2.44833 2.47677 Beta virt. eigenvalues -- 2.47985 2.49449 2.50980 2.52508 2.53220 Beta virt. eigenvalues -- 2.56414 2.57694 2.59002 2.60879 2.61902 Beta virt. eigenvalues -- 2.63142 2.64715 2.66590 2.68255 2.69464 Beta virt. eigenvalues -- 2.72440 2.74097 2.76621 2.77473 2.81037 Beta virt. eigenvalues -- 2.82057 2.83383 2.85952 2.87833 2.90688 Beta virt. eigenvalues -- 2.91951 2.93533 2.93823 2.96355 3.00427 Beta virt. eigenvalues -- 3.00878 3.04662 3.05952 3.07923 3.09838 Beta virt. eigenvalues -- 3.11011 3.12835 3.15603 3.17720 3.19909 Beta virt. eigenvalues -- 3.21170 3.23550 3.25424 3.27812 3.29167 Beta virt. eigenvalues -- 3.31573 3.32737 3.33358 3.34665 3.35612 Beta virt. eigenvalues -- 3.36779 3.38639 3.39529 3.40925 3.42182 Beta virt. eigenvalues -- 3.44566 3.45328 3.46828 3.47476 3.49290 Beta virt. eigenvalues -- 3.49536 3.51469 3.52138 3.52581 3.54897 Beta virt. eigenvalues -- 3.55147 3.56201 3.56962 3.58905 3.60149 Beta virt. eigenvalues -- 3.61461 3.62043 3.62186 3.63800 3.65207 Beta virt. eigenvalues -- 3.65893 3.66502 3.66874 3.68243 3.69931 Beta virt. eigenvalues -- 3.70720 3.72366 3.73585 3.75250 3.75718 Beta virt. eigenvalues -- 3.77018 3.77475 3.79189 3.79665 3.80607 Beta virt. eigenvalues -- 3.81426 3.82471 3.83849 3.84483 3.86760 Beta virt. eigenvalues -- 3.87581 3.88038 3.89191 3.90060 3.90435 Beta virt. eigenvalues -- 3.91582 3.92295 3.92825 3.94624 3.95303 Beta virt. eigenvalues -- 3.96926 3.98277 3.99936 4.00828 4.02327 Beta virt. eigenvalues -- 4.03200 4.03904 4.05590 4.05806 4.07155 Beta virt. eigenvalues -- 4.09877 4.11459 4.12977 4.13572 4.14605 Beta virt. eigenvalues -- 4.14942 4.15651 4.16635 4.17795 4.18625 Beta virt. eigenvalues -- 4.21582 4.22477 4.23386 4.25107 4.27121 Beta virt. eigenvalues -- 4.27975 4.28961 4.30020 4.32332 4.33202 Beta virt. eigenvalues -- 4.34285 4.36607 4.38539 4.39874 4.40785 Beta virt. eigenvalues -- 4.41771 4.42805 4.43906 4.45045 4.47043 Beta virt. eigenvalues -- 4.47479 4.51468 4.51694 4.51948 4.53204 Beta virt. eigenvalues -- 4.55418 4.56714 4.58054 4.59921 4.61048 Beta virt. eigenvalues -- 4.61175 4.62626 4.65218 4.65904 4.68507 Beta virt. eigenvalues -- 4.69200 4.70920 4.71511 4.73238 4.74022 Beta virt. eigenvalues -- 4.74840 4.76467 4.77689 4.78454 4.81311 Beta virt. eigenvalues -- 4.81739 4.85621 4.86731 4.88620 4.89638 Beta virt. eigenvalues -- 4.91634 4.92833 4.94722 4.94993 4.97520 Beta virt. eigenvalues -- 4.98665 4.99178 4.99968 5.02115 5.03912 Beta virt. eigenvalues -- 5.05175 5.06296 5.08093 5.10080 5.11175 Beta virt. eigenvalues -- 5.12523 5.12870 5.13566 5.14336 5.16798 Beta virt. eigenvalues -- 5.17737 5.19184 5.21202 5.22488 5.23588 Beta virt. eigenvalues -- 5.24703 5.27854 5.28446 5.28759 5.30030 Beta virt. eigenvalues -- 5.30966 5.33202 5.33835 5.34419 5.36621 Beta virt. eigenvalues -- 5.37235 5.39134 5.41020 5.43037 5.45180 Beta virt. eigenvalues -- 5.45709 5.47738 5.49023 5.50908 5.53731 Beta virt. eigenvalues -- 5.55546 5.58352 5.60485 5.63395 5.64268 Beta virt. eigenvalues -- 5.65580 5.66860 5.69042 5.70934 5.75294 Beta virt. eigenvalues -- 5.76577 5.84791 5.86153 5.87479 5.88580 Beta virt. eigenvalues -- 5.90013 5.91476 5.94345 5.96473 5.99669 Beta virt. eigenvalues -- 6.00955 6.02069 6.04119 6.06966 6.08488 Beta virt. eigenvalues -- 6.10719 6.14378 6.17037 6.20837 6.25993 Beta virt. eigenvalues -- 6.33467 6.35716 6.41839 6.46300 6.49867 Beta virt. eigenvalues -- 6.52078 6.57621 6.58665 6.60045 6.62534 Beta virt. eigenvalues -- 6.63305 6.64465 6.65624 6.70674 6.71989 Beta virt. eigenvalues -- 6.74090 6.77909 6.79906 6.82155 6.88285 Beta virt. eigenvalues -- 6.90268 6.90862 6.97628 6.98761 7.02166 Beta virt. eigenvalues -- 7.11783 7.14064 7.17666 7.22043 7.25037 Beta virt. eigenvalues -- 7.25979 7.28231 7.31182 7.38431 7.44688 Beta virt. eigenvalues -- 7.49172 7.59474 7.72235 7.79016 7.93063 Beta virt. eigenvalues -- 8.02933 8.35469 8.37935 13.73353 14.95495 Beta virt. eigenvalues -- 17.10046 17.26434 17.55914 17.71291 18.10053 Beta virt. eigenvalues -- 18.64981 19.37808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.368228 0.481172 0.012274 0.008598 -0.057554 -0.027954 2 C 0.481172 7.254697 0.455755 0.502082 -0.485630 -0.010959 3 H 0.012274 0.455755 0.377401 -0.006375 -0.039257 -0.008042 4 H 0.008598 0.502082 -0.006375 0.411017 -0.059450 -0.007412 5 C -0.057554 -0.485630 -0.039257 -0.059450 5.808185 0.034113 6 C -0.027954 -0.010959 -0.008042 -0.007412 0.034113 6.123792 7 H -0.005489 -0.023027 -0.029797 0.008163 -0.061257 0.397390 8 H -0.030738 -0.155876 -0.003132 -0.011553 -0.127459 0.350404 9 C 0.002539 0.018105 0.013286 -0.006346 0.164424 -0.185011 10 H -0.000644 0.001484 0.000897 -0.000238 -0.010871 0.015640 11 H 0.000401 0.008172 0.001812 -0.000010 -0.002413 -0.171868 12 C 0.003830 0.001892 0.000219 0.002412 -0.022212 0.059864 13 H 0.000152 0.000560 -0.000085 0.000155 -0.017302 0.033791 14 H -0.000332 0.004249 0.001263 0.000751 -0.003396 -0.027335 15 C -0.003982 -0.230468 -0.029689 -0.047916 -0.710650 -0.063730 16 H -0.003184 -0.050833 -0.004365 -0.005453 -0.092744 -0.011316 17 H 0.001269 0.023553 0.002251 -0.002172 -0.073697 -0.029752 18 H -0.002620 -0.063908 -0.005890 -0.018695 -0.101900 0.002718 19 O 0.001658 -0.022238 0.002014 -0.028823 -0.638999 0.064011 20 H -0.000749 0.010978 -0.005855 0.010478 0.044104 -0.017406 21 O 0.000117 0.000490 -0.000144 -0.000125 0.006548 0.051118 22 O 0.001889 0.006014 0.000164 0.001902 -0.013154 0.032856 7 8 9 10 11 12 1 H -0.005489 -0.030738 0.002539 -0.000644 0.000401 0.003830 2 C -0.023027 -0.155876 0.018105 0.001484 0.008172 0.001892 3 H -0.029797 -0.003132 0.013286 0.000897 0.001812 0.000219 4 H 0.008163 -0.011553 -0.006346 -0.000238 -0.000010 0.002412 5 C -0.061257 -0.127459 0.164424 -0.010871 -0.002413 -0.022212 6 C 0.397390 0.350404 -0.185011 0.015640 -0.171868 0.059864 7 H 1.156056 -0.244458 -0.379750 -0.044130 -0.114419 -0.029154 8 H -0.244458 0.796722 -0.020758 0.022033 -0.008951 0.029857 9 C -0.379750 -0.020758 6.209024 0.405043 0.623268 -0.187740 10 H -0.044130 0.022033 0.405043 0.451060 -0.030651 -0.012906 11 H -0.114419 -0.008951 0.623268 -0.030651 0.656984 -0.116662 12 C -0.029154 0.029857 -0.187740 -0.012906 -0.116662 5.892435 13 H 0.006129 0.007733 -0.171929 0.000531 -0.064881 0.506260 14 H -0.026657 0.012083 0.089680 0.002657 0.045228 0.172575 15 C 0.008046 0.070457 -0.049877 0.010872 -0.003192 -0.009778 16 H -0.001606 0.013363 -0.004853 0.002683 -0.001660 0.003596 17 H -0.000197 -0.000188 -0.005535 -0.003979 -0.001344 0.000755 18 H -0.002137 0.005759 0.004852 0.001105 -0.000259 -0.000283 19 O 0.012338 0.000136 0.040897 -0.001025 0.004945 -0.088343 20 H 0.009039 0.002845 -0.000305 -0.002807 -0.002510 0.011378 21 O 0.020402 -0.037543 0.058557 0.008237 -0.027997 -0.113494 22 O 0.015244 -0.062145 -0.022487 -0.000627 0.008022 -0.008947 13 14 15 16 17 18 1 H 0.000152 -0.000332 -0.003982 -0.003184 0.001269 -0.002620 2 C 0.000560 0.004249 -0.230468 -0.050833 0.023553 -0.063908 3 H -0.000085 0.001263 -0.029689 -0.004365 0.002251 -0.005890 4 H 0.000155 0.000751 -0.047916 -0.005453 -0.002172 -0.018695 5 C -0.017302 -0.003396 -0.710650 -0.092744 -0.073697 -0.101900 6 C 0.033791 -0.027335 -0.063730 -0.011316 -0.029752 0.002718 7 H 0.006129 -0.026657 0.008046 -0.001606 -0.000197 -0.002137 8 H 0.007733 0.012083 0.070457 0.013363 -0.000188 0.005759 9 C -0.171929 0.089680 -0.049877 -0.004853 -0.005535 0.004852 10 H 0.000531 0.002657 0.010872 0.002683 -0.003979 0.001105 11 H -0.064881 0.045228 -0.003192 -0.001660 -0.001344 -0.000259 12 C 0.506260 0.172575 -0.009778 0.003596 0.000755 -0.000283 13 H 0.608793 -0.128867 0.002971 0.000594 0.001620 -0.000190 14 H -0.128867 0.529929 -0.015749 -0.000587 -0.004022 -0.003001 15 C 0.002971 -0.015749 7.047757 0.459188 0.389585 0.537630 16 H 0.000594 -0.000587 0.459188 0.362735 -0.000623 0.022251 17 H 0.001620 -0.004022 0.389585 -0.000623 0.372437 -0.001473 18 H -0.000190 -0.003001 0.537630 0.022251 -0.001473 0.383800 19 O -0.016935 0.032411 0.078003 0.012438 0.018564 0.032911 20 H 0.005639 -0.017558 -0.010591 0.001461 -0.005208 -0.000026 21 O 0.008096 -0.009375 0.000820 -0.000447 -0.000434 0.000033 22 O -0.005418 0.005007 -0.006536 0.000073 0.001464 -0.001045 19 20 21 22 1 H 0.001658 -0.000749 0.000117 0.001889 2 C -0.022238 0.010978 0.000490 0.006014 3 H 0.002014 -0.005855 -0.000144 0.000164 4 H -0.028823 0.010478 -0.000125 0.001902 5 C -0.638999 0.044104 0.006548 -0.013154 6 C 0.064011 -0.017406 0.051118 0.032856 7 H 0.012338 0.009039 0.020402 0.015244 8 H 0.000136 0.002845 -0.037543 -0.062145 9 C 0.040897 -0.000305 0.058557 -0.022487 10 H -0.001025 -0.002807 0.008237 -0.000627 11 H 0.004945 -0.002510 -0.027997 0.008022 12 C -0.088343 0.011378 -0.113494 -0.008947 13 H -0.016935 0.005639 0.008096 -0.005418 14 H 0.032411 -0.017558 -0.009375 0.005007 15 C 0.078003 -0.010591 0.000820 -0.006536 16 H 0.012438 0.001461 -0.000447 0.000073 17 H 0.018564 -0.005208 -0.000434 0.001464 18 H 0.032911 -0.000026 0.000033 -0.001045 19 O 9.474848 0.009277 0.013539 -0.017175 20 H 0.009277 0.707129 -0.005216 -0.007487 21 O 0.013539 -0.005216 8.581766 -0.327630 22 O -0.017175 -0.007487 -0.327630 8.727356 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003782 -0.001888 -0.002699 -0.000023 0.001133 -0.001040 2 C -0.001888 0.001323 0.002455 -0.000264 0.002618 0.001230 3 H -0.002699 0.002455 0.002961 0.000463 -0.002252 0.001560 4 H -0.000023 -0.000264 0.000463 -0.001274 0.000415 -0.000128 5 C 0.001133 0.002618 -0.002252 0.000415 -0.005735 0.007756 6 C -0.001040 0.001230 0.001560 -0.000128 0.007756 -0.008386 7 H -0.001894 0.001196 0.003910 -0.000121 0.004559 -0.002521 8 H 0.002055 -0.000667 -0.002215 -0.000083 -0.000204 -0.003066 9 C -0.000073 -0.000887 -0.000596 0.000410 -0.002142 0.010155 10 H -0.000029 -0.000087 -0.000023 -0.000005 0.000538 -0.003793 11 H 0.000029 -0.000262 -0.000082 0.000024 -0.000172 0.008816 12 C 0.000053 0.001145 -0.000029 0.000013 -0.001745 0.004272 13 H 0.000029 0.000112 0.000009 -0.000013 0.000518 -0.004067 14 H -0.000321 0.000874 0.000166 -0.000002 -0.000233 -0.003159 15 C 0.002862 -0.005458 -0.004277 0.000511 -0.009857 -0.000971 16 H 0.000059 -0.000009 -0.000191 -0.000070 -0.000097 -0.000697 17 H 0.000048 0.000369 0.000133 -0.000075 0.004156 -0.000803 18 H 0.000363 -0.001162 -0.000681 0.000390 -0.003192 0.000255 19 O -0.001961 0.000047 0.001468 -0.000235 0.004272 0.000608 20 H 0.000945 -0.000681 -0.000336 0.000144 0.001640 -0.000073 21 O 0.000297 -0.000624 -0.000153 0.000031 0.001040 -0.000877 22 O -0.001247 -0.000226 0.000461 -0.000170 0.002898 -0.003012 7 8 9 10 11 12 1 H -0.001894 0.002055 -0.000073 -0.000029 0.000029 0.000053 2 C 0.001196 -0.000667 -0.000887 -0.000087 -0.000262 0.001145 3 H 0.003910 -0.002215 -0.000596 -0.000023 -0.000082 -0.000029 4 H -0.000121 -0.000083 0.000410 -0.000005 0.000024 0.000013 5 C 0.004559 -0.000204 -0.002142 0.000538 -0.000172 -0.001745 6 C -0.002521 -0.003066 0.010155 -0.003793 0.008816 0.004272 7 H -0.003582 -0.002427 0.004944 -0.003668 0.003020 0.006990 8 H -0.002427 0.010382 -0.002915 0.002179 -0.000841 -0.002679 9 C 0.004944 -0.002915 0.003352 0.003516 -0.005704 -0.004281 10 H -0.003668 0.002179 0.003516 0.000828 0.003147 0.000091 11 H 0.003020 -0.000841 -0.005704 0.003147 -0.007851 -0.001208 12 C 0.006990 -0.002679 -0.004281 0.000091 -0.001208 0.002837 13 H -0.000071 -0.000638 0.001382 -0.001861 0.001902 0.005882 14 H 0.006491 -0.010127 0.011592 -0.001173 -0.003868 -0.017737 15 C -0.010171 0.006346 -0.001009 0.002294 0.000375 0.001126 16 H 0.000764 -0.000300 0.000346 -0.000009 0.000039 -0.000444 17 H 0.000079 0.000053 0.000463 -0.000244 0.000068 0.000175 18 H -0.001353 0.000775 -0.000602 0.000254 -0.000037 0.000483 19 O 0.000603 -0.001637 0.000829 -0.000247 -0.000320 -0.004706 20 H -0.001306 0.001766 -0.001621 0.000228 0.000011 0.002289 21 O -0.005873 0.014250 -0.005619 0.000767 0.004214 -0.029243 22 O 0.002313 -0.013468 0.002726 -0.000835 -0.000690 0.029301 13 14 15 16 17 18 1 H 0.000029 -0.000321 0.002862 0.000059 0.000048 0.000363 2 C 0.000112 0.000874 -0.005458 -0.000009 0.000369 -0.001162 3 H 0.000009 0.000166 -0.004277 -0.000191 0.000133 -0.000681 4 H -0.000013 -0.000002 0.000511 -0.000070 -0.000075 0.000390 5 C 0.000518 -0.000233 -0.009857 -0.000097 0.004156 -0.003192 6 C -0.004067 -0.003159 -0.000971 -0.000697 -0.000803 0.000255 7 H -0.000071 0.006491 -0.010171 0.000764 0.000079 -0.001353 8 H -0.000638 -0.010127 0.006346 -0.000300 0.000053 0.000775 9 C 0.001382 0.011592 -0.001009 0.000346 0.000463 -0.000602 10 H -0.001861 -0.001173 0.002294 -0.000009 -0.000244 0.000254 11 H 0.001902 -0.003868 0.000375 0.000039 0.000068 -0.000037 12 C 0.005882 -0.017737 0.001126 -0.000444 0.000175 0.000483 13 H -0.001534 0.003768 0.000006 -0.000030 -0.000109 0.000062 14 H 0.003768 0.008036 -0.004813 -0.000262 0.000645 -0.000344 15 C 0.000006 -0.004813 0.031863 0.000416 -0.005996 0.006560 16 H -0.000030 -0.000262 0.000416 -0.001085 0.000107 0.001163 17 H -0.000109 0.000645 -0.005996 0.000107 0.001785 -0.001389 18 H 0.000062 -0.000344 0.006560 0.001163 -0.001389 0.000397 19 O 0.000097 0.009551 -0.011721 0.000304 0.000732 -0.002394 20 H 0.000021 -0.002689 0.003020 0.000053 -0.000112 0.000380 21 O -0.000586 0.004779 0.001050 0.000032 -0.000069 0.000021 22 O 0.001509 -0.010053 -0.001846 0.000014 -0.000090 -0.000040 19 20 21 22 1 H -0.001961 0.000945 0.000297 -0.001247 2 C 0.000047 -0.000681 -0.000624 -0.000226 3 H 0.001468 -0.000336 -0.000153 0.000461 4 H -0.000235 0.000144 0.000031 -0.000170 5 C 0.004272 0.001640 0.001040 0.002898 6 C 0.000608 -0.000073 -0.000877 -0.003012 7 H 0.000603 -0.001306 -0.005873 0.002313 8 H -0.001637 0.001766 0.014250 -0.013468 9 C 0.000829 -0.001621 -0.005619 0.002726 10 H -0.000247 0.000228 0.000767 -0.000835 11 H -0.000320 0.000011 0.004214 -0.000690 12 C -0.004706 0.002289 -0.029243 0.029301 13 H 0.000097 0.000021 -0.000586 0.001509 14 H 0.009551 -0.002689 0.004779 -0.010053 15 C -0.011721 0.003020 0.001050 -0.001846 16 H 0.000304 0.000053 0.000032 0.000014 17 H 0.000732 -0.000112 -0.000069 -0.000090 18 H -0.002394 0.000380 0.000021 -0.000040 19 O 0.007762 -0.005173 -0.001547 0.000630 20 H -0.005173 0.001986 -0.000709 -0.001519 21 O -0.001547 -0.000709 0.495425 -0.160777 22 O 0.000630 -0.001519 -0.160777 0.829981 Mulliken charges and spin densities: 1 2 1 H 0.251120 0.000477 2 C -1.726265 -0.000849 3 H 0.265295 0.000049 4 H 0.249010 -0.000062 5 C 2.460569 0.005915 6 C -0.604912 0.002057 7 H 0.329271 0.001881 8 H 0.391408 -0.003463 9 C -0.595083 0.014263 10 H 0.185637 0.001868 11 H 0.197985 0.000610 12 C -0.095554 -0.007415 13 H 0.222584 0.006388 14 H 0.341045 -0.008877 15 C -1.423172 0.000310 16 H 0.299289 0.000101 17 H 0.317123 -0.000073 18 H 0.210369 -0.000094 19 O -0.984453 -0.003038 20 H 0.263390 -0.001735 21 O -0.227318 0.315828 22 O -0.327339 0.675860 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.960840 -0.000384 5 C 2.460569 0.005915 6 C 0.115768 0.000475 9 C -0.211461 0.016741 12 C 0.468075 -0.009905 15 C -0.596391 0.000243 19 O -0.721062 -0.004773 21 O -0.227318 0.315828 22 O -0.327339 0.675860 APT charges: 1 1 H -0.014673 2 C -0.013431 3 H -0.010140 4 H -0.009698 5 C 0.503287 6 C 0.004476 7 H -0.021375 8 H -0.019953 9 C 0.056388 10 H -0.005407 11 H -0.029587 12 C 0.330474 13 H -0.012443 14 H 0.035087 15 C 0.000349 16 H -0.004101 17 H -0.011553 18 H -0.004292 19 O -0.671820 20 H 0.298925 21 O -0.249332 22 O -0.151181 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.047943 5 C 0.503287 6 C -0.036851 9 C 0.021393 12 C 0.353117 15 C -0.019596 19 O -0.372895 21 O -0.249332 22 O -0.151181 Electronic spatial extent (au): = 1368.8735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4115 Y= 2.5820 Z= 0.9853 Tot= 2.7941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.9622 YY= -55.5986 ZZ= -57.5775 XY= -3.8463 XZ= 3.3149 YZ= -0.8914 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9161 YY= 1.4475 ZZ= -0.5314 XY= -3.8463 XZ= 3.3149 YZ= -0.8914 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1453 YYY= -4.8508 ZZZ= 0.4686 XYY= -5.7045 XXY= 9.7084 XXZ= -5.7778 XZZ= -8.8224 YZZ= 0.5950 YYZ= -1.5543 XYZ= -0.4362 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1124.5286 YYYY= -410.5149 ZZZZ= -253.6950 XXXY= -17.9191 XXXZ= 4.5771 YYYX= -0.6321 YYYZ= 3.2798 ZZZX= 1.6385 ZZZY= 2.9702 XXYY= -258.6864 XXZZ= -220.4765 YYZZ= -109.0100 XXYZ= 4.7863 YYXZ= 3.6051 ZZXY= 6.6330 N-N= 5.087907336527D+02 E-N=-2.097743038059D+03 KE= 4.593170977616D+02 Exact polarizability: 94.053 -2.409 91.205 0.484 -0.961 78.404 Approx polarizability: 92.294 -1.378 100.369 -0.321 0.173 88.846 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00022 -0.00008 -0.00007 2 C(13) -0.00004 -0.04405 -0.01572 -0.01469 3 H(1) 0.00000 0.01985 0.00708 0.00662 4 H(1) 0.00000 -0.01471 -0.00525 -0.00491 5 C(13) 0.00002 0.02662 0.00950 0.00888 6 C(13) 0.00068 0.76721 0.27376 0.25591 7 H(1) 0.00093 4.16409 1.48585 1.38899 8 H(1) 0.00069 3.07766 1.09818 1.02660 9 C(13) 0.01290 14.50159 5.17453 4.83721 10 H(1) 0.00099 4.43308 1.58183 1.47872 11 H(1) -0.00017 -0.73866 -0.26357 -0.24639 12 C(13) -0.01047 -11.76929 -4.19958 -3.92581 13 H(1) 0.00129 5.75124 2.05218 1.91841 14 H(1) 0.00217 9.71132 3.46524 3.23935 15 C(13) -0.00009 -0.10311 -0.03679 -0.03439 16 H(1) -0.00001 -0.04305 -0.01536 -0.01436 17 H(1) 0.00002 0.07713 0.02752 0.02573 18 H(1) -0.00001 -0.05519 -0.01969 -0.01841 19 O(17) -0.00074 0.44883 0.16016 0.14971 20 H(1) 0.00011 0.50137 0.17890 0.16724 21 O(17) 0.04347 -26.35122 -9.40277 -8.78982 22 O(17) 0.04087 -24.77285 -8.83957 -8.26333 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003590 -0.001818 -0.001773 2 Atom 0.003001 -0.001547 -0.001454 3 Atom 0.001787 -0.000940 -0.000847 4 Atom 0.002037 -0.000994 -0.001043 5 Atom 0.004919 -0.002087 -0.002832 6 Atom 0.006278 -0.000186 -0.006091 7 Atom 0.001562 -0.000906 -0.000656 8 Atom 0.006386 -0.004543 -0.001843 9 Atom 0.010312 -0.000336 -0.009976 10 Atom -0.000851 0.003507 -0.002655 11 Atom -0.003778 0.004403 -0.000625 12 Atom -0.001500 0.009409 -0.007909 13 Atom -0.008823 0.013528 -0.004705 14 Atom -0.003645 0.002699 0.000946 15 Atom 0.001583 -0.000453 -0.001130 16 Atom 0.001183 -0.000296 -0.000886 17 Atom 0.001129 -0.000112 -0.001018 18 Atom 0.001286 -0.000610 -0.000676 19 Atom 0.001538 -0.000670 -0.000867 20 Atom 0.015345 -0.010291 -0.005054 21 Atom -0.218888 -0.811640 1.030528 22 Atom -0.324343 -1.407785 1.732128 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001093 0.001473 -0.000241 2 Atom -0.000010 0.000651 -0.000033 3 Atom 0.000234 0.000780 0.000095 4 Atom -0.000212 -0.000096 0.000025 5 Atom 0.002131 -0.000214 -0.000114 6 Atom 0.008265 0.003313 0.002183 7 Atom 0.002215 0.002334 0.001466 8 Atom 0.005486 0.010443 0.003413 9 Atom 0.019373 0.013895 0.009643 10 Atom 0.004174 -0.000201 -0.001200 11 Atom 0.003721 0.001593 0.006249 12 Atom 0.010116 -0.000111 -0.008003 13 Atom -0.000534 0.000068 -0.007591 14 Atom 0.007130 -0.008306 -0.011505 15 Atom 0.001284 -0.000503 -0.000427 16 Atom 0.001070 -0.000014 0.000005 17 Atom 0.001661 -0.000917 -0.000590 18 Atom 0.000692 -0.000632 -0.000195 19 Atom -0.000547 -0.001915 -0.001863 20 Atom -0.000624 -0.010401 0.000360 21 Atom 0.206018 1.105809 0.269059 22 Atom 0.309037 1.890391 0.494205 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0022 -1.153 -0.411 -0.385 -0.2863 -0.2664 0.9203 1 H(1) Bbb -0.0020 -1.076 -0.384 -0.359 0.1041 0.9462 0.3063 Bcc 0.0042 2.229 0.795 0.743 0.9525 -0.1835 0.2432 Baa -0.0016 -0.212 -0.076 -0.071 -0.0978 0.7082 0.6992 2 C(13) Bbb -0.0015 -0.203 -0.073 -0.068 0.1026 0.7060 -0.7008 Bcc 0.0031 0.415 0.148 0.139 0.9899 -0.0032 0.1417 Baa -0.0011 -0.570 -0.204 -0.190 -0.2335 -0.2673 0.9349 3 H(1) Bbb -0.0010 -0.509 -0.181 -0.170 -0.1496 0.9599 0.2371 Bcc 0.0020 1.079 0.385 0.360 0.9608 0.0845 0.2641 Baa -0.0011 -0.562 -0.201 -0.188 0.0021 -0.3875 0.9219 4 H(1) Bbb -0.0010 -0.534 -0.191 -0.178 0.0765 0.9192 0.3862 Bcc 0.0021 1.097 0.391 0.366 0.9971 -0.0697 -0.0316 Baa -0.0029 -0.383 -0.137 -0.128 -0.0526 0.2878 0.9562 5 C(13) Bbb -0.0027 -0.358 -0.128 -0.119 -0.2663 0.9189 -0.2912 Bcc 0.0055 0.741 0.264 0.247 0.9625 0.2700 -0.0283 Baa -0.0069 -0.930 -0.332 -0.310 -0.2024 -0.0681 0.9769 6 C(13) Bbb -0.0058 -0.782 -0.279 -0.261 -0.5525 0.8316 -0.0565 Bcc 0.0128 1.712 0.611 0.571 0.8086 0.5511 0.2060 Baa -0.0023 -1.206 -0.431 -0.402 -0.1600 0.8336 -0.5287 7 H(1) Bbb -0.0021 -1.127 -0.402 -0.376 -0.6382 0.3213 0.6996 Bcc 0.0044 2.333 0.833 0.778 0.7531 0.4493 0.4806 Baa -0.0090 -4.791 -1.710 -1.598 -0.5839 0.1023 0.8054 8 H(1) Bbb -0.0066 -3.515 -1.254 -1.173 -0.1916 0.9466 -0.2592 Bcc 0.0156 8.307 2.964 2.771 0.7889 0.3057 0.5331 Baa -0.0170 -2.287 -0.816 -0.763 -0.4841 0.0574 0.8731 9 C(13) Bbb -0.0149 -1.993 -0.711 -0.665 -0.4652 0.8283 -0.3123 Bcc 0.0319 4.281 1.527 1.428 0.7411 0.5574 0.3743 Baa -0.0036 -1.933 -0.690 -0.645 0.7229 -0.5029 -0.4738 10 H(1) Bbb -0.0026 -1.365 -0.487 -0.455 0.4673 -0.1492 0.8714 Bcc 0.0062 3.298 1.177 1.100 0.5089 0.8514 -0.1272 Baa -0.0056 -3.004 -1.072 -1.002 0.7024 -0.5454 0.4574 11 H(1) Bbb -0.0042 -2.221 -0.793 -0.741 -0.6536 -0.2398 0.7178 Bcc 0.0098 5.225 1.864 1.743 0.2818 0.8032 0.5249 Baa -0.0127 -1.706 -0.609 -0.569 -0.4180 0.4719 0.7762 12 C(13) Bbb -0.0047 -0.628 -0.224 -0.209 0.7859 -0.2408 0.5696 Bcc 0.0174 2.334 0.833 0.779 0.4557 0.8481 -0.2703 Baa -0.0088 -4.719 -1.684 -1.574 0.9962 0.0483 0.0723 13 H(1) Bbb -0.0074 -3.971 -1.417 -1.324 -0.0844 0.3373 0.9376 Bcc 0.0163 8.689 3.101 2.898 -0.0209 0.9402 -0.3401 Baa -0.0105 -5.614 -2.003 -1.873 0.5274 0.3778 0.7610 14 H(1) Bbb -0.0082 -4.349 -1.552 -1.451 0.7275 -0.6635 -0.1748 Bcc 0.0187 9.963 3.555 3.323 0.4388 0.6458 -0.6248 Baa -0.0013 -0.181 -0.064 -0.060 -0.0867 0.5282 0.8447 15 C(13) Bbb -0.0010 -0.131 -0.047 -0.044 -0.4645 0.7287 -0.5033 Bcc 0.0023 0.312 0.111 0.104 0.8813 0.4360 -0.1822 Baa -0.0009 -0.475 -0.169 -0.158 0.1500 -0.2778 0.9489 16 H(1) Bbb -0.0009 -0.455 -0.163 -0.152 -0.4395 0.8409 0.3157 Bcc 0.0017 0.930 0.332 0.310 0.8856 0.4644 -0.0040 Baa -0.0014 -0.725 -0.259 -0.242 0.4257 -0.1448 0.8932 17 H(1) Bbb -0.0013 -0.667 -0.238 -0.223 -0.4440 0.8267 0.3456 Bcc 0.0026 1.392 0.497 0.464 0.7885 0.5437 -0.2877 Baa -0.0009 -0.461 -0.164 -0.154 0.3450 -0.2452 0.9060 18 H(1) Bbb -0.0008 -0.444 -0.158 -0.148 -0.2037 0.9227 0.3273 Bcc 0.0017 0.905 0.323 0.302 0.9162 0.2975 -0.2684 Baa -0.0033 0.239 0.085 0.080 0.3541 0.5878 0.7274 19 O(17) Bbb 0.0006 -0.046 -0.017 -0.015 -0.4330 0.7924 -0.4296 Bcc 0.0027 -0.193 -0.069 -0.064 0.8290 0.1628 -0.5351 Baa -0.0103 -5.505 -1.964 -1.836 -0.0170 0.9947 -0.1016 20 H(1) Bbb -0.0094 -5.022 -1.792 -1.675 0.3875 0.1003 0.9164 Bcc 0.0197 10.527 3.756 3.511 0.9217 -0.0238 -0.3872 Baa -0.9024 65.298 23.300 21.781 0.6828 -0.6672 -0.2978 21 O(17) Bbb -0.8181 59.200 21.124 19.747 0.5313 0.7332 -0.4245 Bcc 1.7205 -124.497 -44.424 -41.528 0.5015 0.1317 0.8551 Baa -1.4900 107.817 38.472 35.964 -0.3193 0.9467 0.0421 22 O(17) Bbb -1.4440 104.488 37.284 34.853 0.8008 0.2933 -0.5222 Bcc 2.9340 -212.305 -75.756 -70.817 0.5068 0.1330 0.8518 --------------------------------------------------------------------------------- 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 --- -9.1040 0.0007 0.0009 0.0010 9.4303 12.1534 Low frequencies --- 49.2023 107.6835 122.5729 Diagonal vibrational polarizability: 42.4023085 25.2129791 9.0325573 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 -- 49.1318 107.6634 122.5489 Red. masses -- 3.5468 5.3930 7.8217 Frc consts -- 0.0050 0.0368 0.0692 IR Inten -- 1.1032 9.8890 0.5634 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 0.11 0.14 0.16 -0.03 -0.11 -0.06 -0.13 -0.22 2 6 0.17 0.12 0.00 0.13 0.03 -0.03 -0.05 -0.09 -0.11 3 1 0.21 0.25 -0.10 0.05 0.01 0.03 -0.06 -0.19 -0.05 4 1 0.12 0.12 -0.04 0.19 0.12 -0.02 -0.05 -0.01 -0.15 5 6 0.00 -0.03 0.01 0.10 0.01 -0.02 -0.04 -0.01 -0.01 6 6 0.02 -0.09 0.06 0.00 -0.11 -0.06 -0.01 -0.04 0.04 7 1 0.03 -0.14 0.08 -0.08 -0.16 0.03 0.02 0.01 0.00 8 1 0.03 -0.12 0.01 -0.01 -0.17 -0.17 0.06 -0.04 0.10 9 6 0.02 -0.06 0.14 0.02 -0.10 -0.08 -0.06 -0.08 0.07 10 1 0.03 0.02 0.28 0.04 -0.12 -0.09 -0.08 0.02 0.24 11 1 -0.04 -0.19 0.16 0.02 -0.07 -0.09 -0.18 -0.25 0.07 12 6 0.09 0.06 0.01 -0.01 -0.09 -0.06 0.08 0.00 -0.12 13 1 0.15 0.11 -0.03 0.11 -0.01 -0.19 0.14 0.04 -0.20 14 1 0.15 0.08 0.03 -0.01 -0.26 0.00 0.22 0.06 -0.08 15 6 -0.17 0.03 -0.11 0.07 0.10 0.11 -0.03 0.02 0.05 16 1 -0.21 0.16 -0.18 -0.07 0.11 0.19 0.05 -0.09 0.08 17 1 -0.28 -0.11 -0.14 0.08 0.07 0.06 -0.05 0.12 0.18 18 1 -0.15 0.07 -0.11 0.19 0.19 0.18 -0.10 0.06 -0.05 19 8 0.00 -0.17 0.10 0.19 0.05 -0.10 -0.08 0.07 -0.04 20 1 -0.04 -0.08 0.15 0.34 -0.16 -0.14 -0.06 0.05 -0.01 21 8 -0.04 0.08 -0.13 -0.17 0.09 0.04 -0.10 0.01 -0.34 22 8 -0.07 0.05 -0.06 -0.31 0.01 0.19 0.27 0.09 0.43 4 5 6 A A A Frequencies -- 195.8870 209.2033 237.0265 Red. masses -- 2.6847 2.1235 1.3511 Frc consts -- 0.0607 0.0548 0.0447 IR Inten -- 10.1307 7.7130 0.2451 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.02 -0.10 -0.04 0.04 0.09 -0.01 0.23 0.41 2 6 0.01 -0.01 -0.05 -0.03 -0.04 -0.07 0.02 -0.01 -0.01 3 1 0.04 -0.08 -0.02 0.15 -0.03 -0.19 0.39 0.11 -0.32 4 1 -0.01 0.02 -0.09 -0.19 -0.15 -0.17 -0.29 -0.35 -0.14 5 6 0.02 0.06 0.04 -0.05 0.00 0.02 0.03 0.01 0.00 6 6 0.09 0.11 0.08 -0.03 -0.01 0.04 0.04 0.02 0.00 7 1 0.10 0.20 0.01 -0.02 -0.06 0.07 0.03 0.05 -0.01 8 1 0.14 0.11 0.15 -0.09 0.00 0.01 0.06 0.02 0.02 9 6 0.00 -0.01 0.03 0.06 0.03 -0.04 -0.02 -0.02 0.01 10 1 -0.07 0.04 0.06 0.13 -0.01 -0.06 -0.05 -0.01 -0.01 11 1 -0.08 -0.07 0.01 0.00 0.10 -0.11 0.01 -0.02 0.03 12 6 0.11 -0.09 -0.04 0.14 -0.05 -0.07 -0.06 0.00 0.03 13 1 0.15 -0.09 -0.19 0.16 -0.08 -0.22 -0.06 0.02 0.10 14 1 0.21 -0.17 0.05 0.22 -0.17 0.02 -0.09 0.07 -0.01 15 6 0.07 -0.02 -0.04 -0.10 0.06 0.06 0.08 -0.02 -0.01 16 1 0.44 -0.24 -0.12 -0.44 0.28 0.12 -0.10 0.11 0.01 17 1 0.05 0.21 0.25 -0.10 -0.17 -0.21 0.14 -0.14 -0.22 18 1 -0.24 -0.09 -0.33 0.17 0.13 0.32 0.24 -0.07 0.19 19 8 -0.11 0.10 0.09 -0.08 0.04 0.01 -0.02 0.04 0.02 20 1 0.00 0.00 0.16 0.03 -0.10 0.02 -0.03 0.06 0.03 21 8 -0.01 -0.02 -0.06 0.12 0.02 0.04 -0.07 -0.03 -0.05 22 8 -0.15 -0.09 -0.03 -0.03 -0.04 0.01 -0.01 -0.01 0.00 7 8 9 A A A Frequencies -- 271.5542 281.6347 363.7343 Red. masses -- 1.7101 1.5230 2.6172 Frc consts -- 0.0743 0.0712 0.2040 IR Inten -- 4.4131 1.1127 3.1064 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.04 0.13 -0.13 0.24 0.40 0.17 0.08 0.14 2 6 0.10 0.00 -0.06 -0.07 0.03 0.06 0.04 0.14 0.08 3 1 0.30 0.05 -0.23 0.16 0.17 -0.18 -0.11 0.33 0.06 4 1 -0.08 -0.07 -0.20 -0.27 -0.30 0.03 0.18 0.21 0.18 5 6 0.00 -0.03 0.04 -0.03 0.01 -0.03 -0.04 0.01 0.00 6 6 -0.04 -0.04 0.00 -0.05 -0.02 -0.03 -0.08 -0.16 0.01 7 1 -0.09 -0.04 0.04 -0.03 -0.11 0.01 -0.18 -0.33 0.18 8 1 -0.09 -0.03 -0.02 -0.06 -0.05 -0.09 -0.14 -0.25 -0.23 9 6 0.04 0.00 -0.12 -0.04 0.01 0.06 0.05 -0.06 -0.01 10 1 0.11 -0.11 -0.23 -0.06 0.09 0.17 0.18 -0.14 -0.03 11 1 0.09 0.16 -0.16 -0.10 -0.12 0.08 0.06 0.03 -0.05 12 6 -0.06 0.01 -0.04 0.06 -0.01 -0.01 0.03 0.00 -0.02 13 1 -0.07 0.02 0.05 0.06 -0.04 -0.12 0.03 0.02 0.02 14 1 -0.16 0.02 -0.09 0.14 -0.07 0.05 0.00 0.01 -0.03 15 6 -0.04 0.02 0.10 -0.01 0.00 -0.01 0.08 -0.10 -0.05 16 1 0.23 -0.23 0.11 0.23 -0.19 -0.04 0.14 -0.09 -0.10 17 1 -0.08 0.24 0.42 -0.04 0.18 0.23 0.20 -0.07 -0.17 18 1 -0.26 0.09 -0.17 -0.22 0.00 -0.24 0.05 -0.29 0.03 19 8 -0.04 -0.02 0.06 0.07 -0.01 -0.08 -0.14 0.15 -0.02 20 1 -0.13 0.10 0.06 0.10 -0.08 -0.13 -0.08 0.06 -0.03 21 8 0.00 0.01 0.02 0.05 0.02 0.04 0.03 0.01 0.01 22 8 0.04 0.03 -0.01 -0.01 0.00 0.02 0.02 0.00 0.02 10 11 12 A A A Frequencies -- 380.8142 414.8950 439.0219 Red. masses -- 2.2360 2.8062 2.1579 Frc consts -- 0.1910 0.2846 0.2451 IR Inten -- 3.4512 7.8474 19.1385 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 0.06 0.14 0.05 0.11 0.10 0.18 -0.10 -0.11 2 6 -0.07 -0.05 0.10 -0.03 0.11 0.01 0.05 0.00 -0.08 3 1 -0.07 -0.07 0.11 -0.15 0.31 -0.03 0.12 -0.05 -0.10 4 1 -0.07 -0.21 0.19 0.08 0.11 0.12 -0.02 0.16 -0.23 5 6 0.04 0.00 0.03 -0.07 -0.04 -0.12 -0.06 0.00 0.07 6 6 0.07 -0.04 0.04 0.06 0.04 -0.05 -0.11 0.04 0.06 7 1 0.07 -0.04 0.05 0.21 0.02 -0.14 -0.10 -0.09 0.13 8 1 0.04 -0.03 0.02 0.03 0.10 0.04 -0.23 0.05 -0.03 9 6 0.15 -0.02 -0.05 0.11 0.08 0.03 -0.01 0.16 0.03 10 1 0.24 -0.19 -0.27 0.11 -0.01 -0.13 0.09 0.01 -0.15 11 1 0.28 0.26 -0.09 0.22 0.22 0.04 0.07 0.38 -0.01 12 6 0.01 0.00 0.07 0.06 0.03 0.10 0.00 0.04 0.07 13 1 0.02 0.06 0.21 0.03 0.01 0.15 -0.05 -0.03 0.01 14 1 -0.10 0.09 -0.02 0.07 0.14 0.06 0.11 0.08 0.11 15 6 -0.12 0.06 -0.08 0.03 0.03 0.13 -0.01 -0.10 -0.02 16 1 -0.02 0.14 -0.20 -0.07 -0.20 0.36 0.08 -0.07 -0.10 17 1 -0.31 -0.03 0.04 0.17 0.22 0.20 0.05 -0.10 -0.08 18 1 -0.25 0.11 -0.24 0.14 0.17 0.17 -0.08 -0.27 0.00 19 8 0.03 0.09 -0.02 -0.08 -0.12 -0.08 0.09 0.02 -0.03 20 1 0.11 -0.03 -0.07 -0.22 0.09 -0.03 0.39 -0.40 -0.10 21 8 -0.06 -0.04 -0.07 -0.02 -0.06 -0.09 -0.02 -0.04 -0.06 22 8 -0.01 -0.03 0.01 -0.06 -0.10 0.04 -0.01 -0.06 0.02 13 14 15 A A A Frequencies -- 464.9564 516.3021 518.5466 Red. masses -- 2.0916 1.7827 1.6425 Frc consts -- 0.2664 0.2800 0.2602 IR Inten -- 21.9535 41.9949 71.3879 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.04 0.19 0.03 -0.03 0.07 0.14 -0.09 0.04 2 6 0.08 0.01 0.05 0.05 -0.05 0.04 0.07 -0.05 0.04 3 1 0.01 0.22 -0.03 0.01 -0.02 0.05 0.08 -0.01 0.01 4 1 0.15 0.07 0.09 0.08 -0.08 0.10 0.08 0.00 0.01 5 6 -0.04 -0.11 0.01 0.05 -0.03 -0.02 0.02 -0.05 0.04 6 6 0.07 0.06 0.05 0.02 0.01 -0.10 -0.01 0.03 0.00 7 1 0.22 0.34 -0.22 -0.04 -0.05 -0.02 -0.01 0.04 -0.02 8 1 0.16 0.19 0.41 -0.03 0.00 -0.17 -0.05 0.06 0.03 9 6 -0.02 -0.05 -0.01 -0.01 0.03 -0.02 -0.02 0.05 0.00 10 1 -0.07 -0.02 0.00 -0.11 0.19 0.19 -0.06 0.13 0.11 11 1 -0.04 -0.07 -0.01 -0.05 -0.23 0.08 -0.08 -0.08 0.02 12 6 -0.02 -0.04 -0.02 -0.04 0.11 -0.04 0.00 0.05 -0.04 13 1 0.03 0.00 -0.05 -0.17 0.06 0.22 -0.08 0.00 0.06 14 1 -0.02 -0.10 0.01 -0.15 0.28 -0.16 -0.04 0.17 -0.11 15 6 -0.08 -0.10 0.06 -0.01 0.02 0.01 -0.05 -0.05 0.00 16 1 -0.12 -0.10 0.08 -0.06 0.00 0.06 -0.04 0.06 -0.08 17 1 -0.12 -0.12 0.08 -0.09 0.01 0.10 -0.14 -0.15 -0.02 18 1 -0.07 -0.05 0.05 0.02 0.15 -0.03 -0.07 -0.04 -0.03 19 8 -0.03 0.08 -0.12 -0.08 0.03 0.04 0.05 0.05 -0.05 20 1 0.23 -0.30 -0.20 0.42 -0.51 0.16 -0.52 0.65 -0.22 21 8 -0.02 0.02 0.03 0.08 0.00 -0.03 0.06 -0.01 -0.02 22 8 0.03 0.06 -0.04 -0.04 -0.07 0.04 -0.06 -0.08 0.05 16 17 18 A A A Frequencies -- 584.3122 728.3588 823.3112 Red. masses -- 2.2401 2.8203 2.4460 Frc consts -- 0.4506 0.8815 0.9769 IR Inten -- 3.3675 3.7835 1.3690 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.08 0.10 0.03 -0.03 0.11 -0.03 0.04 0.02 2 6 0.10 -0.09 0.07 0.09 -0.10 0.06 -0.01 0.01 -0.02 3 1 0.04 -0.03 0.08 0.01 -0.03 0.07 -0.08 0.08 -0.01 4 1 0.17 -0.12 0.15 0.17 -0.21 0.19 0.05 -0.03 0.07 5 6 0.08 -0.06 -0.03 0.03 -0.02 -0.06 0.01 0.00 0.00 6 6 -0.01 0.02 -0.11 -0.08 -0.04 0.19 0.07 0.04 0.19 7 1 -0.08 -0.23 0.08 -0.03 0.16 0.04 -0.01 -0.29 0.44 8 1 -0.16 -0.01 -0.33 0.06 -0.03 0.36 -0.19 0.00 -0.16 9 6 -0.03 0.14 0.03 -0.11 0.00 0.05 0.12 0.11 -0.02 10 1 -0.13 0.14 -0.07 0.18 -0.27 -0.18 0.02 0.36 0.35 11 1 0.05 0.13 0.09 -0.09 0.43 -0.12 -0.21 -0.25 -0.06 12 6 0.02 -0.07 0.07 -0.05 0.04 -0.04 -0.02 0.02 -0.14 13 1 0.09 -0.13 -0.37 -0.10 -0.02 -0.09 -0.02 0.05 -0.02 14 1 0.30 -0.30 0.30 0.07 0.08 0.00 -0.29 -0.12 -0.22 15 6 -0.01 0.02 -0.01 0.10 0.15 -0.09 0.02 0.01 -0.01 16 1 -0.08 0.04 0.02 0.08 0.11 -0.04 0.00 0.00 0.01 17 1 -0.14 -0.04 0.09 0.14 0.21 -0.06 0.01 0.03 0.01 18 1 0.03 0.20 -0.08 0.15 0.23 -0.09 0.04 0.05 -0.01 19 8 -0.08 0.04 0.00 -0.07 -0.06 -0.09 -0.02 -0.05 -0.07 20 1 -0.08 0.08 0.06 -0.01 -0.09 -0.01 -0.01 -0.06 -0.07 21 8 -0.10 -0.03 0.01 0.06 0.02 -0.01 -0.11 -0.07 0.06 22 8 0.05 0.04 -0.03 -0.02 -0.01 0.01 0.03 -0.01 -0.01 19 20 21 A A A Frequencies -- 858.4010 877.5854 938.5044 Red. masses -- 2.2951 2.1887 1.5806 Frc consts -- 0.9964 0.9932 0.8202 IR Inten -- 7.7938 5.5116 0.1837 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.14 -0.03 0.15 -0.15 0.01 0.25 -0.12 0.17 2 6 -0.05 0.05 -0.06 0.03 -0.05 0.07 -0.11 -0.01 -0.06 3 1 -0.15 0.12 -0.03 0.18 -0.16 0.04 -0.22 0.41 -0.24 4 1 0.02 -0.06 0.07 -0.08 0.08 -0.11 0.03 0.22 -0.04 5 6 0.05 -0.03 -0.05 -0.10 0.02 0.05 0.03 -0.10 0.03 6 6 0.07 -0.11 0.00 -0.08 -0.06 -0.10 -0.06 0.00 0.00 7 1 0.19 0.04 -0.16 0.09 0.24 -0.39 -0.09 0.10 -0.04 8 1 0.26 -0.13 0.17 0.00 0.11 0.29 -0.09 0.07 0.11 9 6 -0.04 0.06 0.06 0.08 -0.01 -0.02 0.00 -0.01 -0.02 10 1 0.26 -0.10 0.03 0.20 0.09 0.26 -0.01 0.03 0.03 11 1 0.12 0.27 0.06 0.09 -0.21 0.07 -0.02 -0.06 -0.01 12 6 -0.09 0.15 -0.12 0.07 0.12 -0.03 0.04 0.02 0.03 13 1 -0.14 -0.03 -0.54 0.10 0.12 -0.15 0.06 0.04 0.05 14 1 0.24 -0.08 0.13 0.08 -0.07 0.06 0.01 0.01 0.02 15 6 -0.02 -0.07 0.02 0.02 0.11 -0.01 0.12 0.03 0.00 16 1 -0.08 -0.07 0.06 0.20 0.12 -0.14 0.05 0.32 -0.17 17 1 -0.10 -0.10 0.08 0.21 0.15 -0.19 -0.30 -0.26 0.14 18 1 0.00 0.03 -0.01 -0.07 -0.19 0.06 0.04 0.30 -0.24 19 8 0.04 0.05 0.07 -0.02 0.00 -0.01 0.01 0.00 0.03 20 1 0.04 0.08 0.10 0.00 -0.05 -0.04 0.01 0.00 0.02 21 8 -0.03 -0.05 0.04 -0.10 -0.07 0.06 -0.02 -0.01 0.01 22 8 0.01 -0.05 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 958.3477 974.2795 1002.3704 Red. masses -- 2.1026 2.5648 1.4564 Frc consts -- 1.1378 1.4344 0.8621 IR Inten -- 4.7513 39.6266 9.8894 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.16 -0.03 -0.22 0.13 -0.19 -0.32 0.29 -0.04 2 6 -0.05 0.02 0.06 0.03 0.08 0.01 0.05 0.03 -0.09 3 1 0.17 -0.09 -0.02 0.15 -0.24 0.12 -0.21 0.06 0.06 4 1 -0.21 0.29 -0.24 -0.13 -0.02 -0.09 0.20 -0.32 0.25 5 6 -0.01 0.03 0.11 0.12 0.08 0.05 0.07 0.00 0.02 6 6 0.13 -0.03 -0.03 -0.03 0.08 0.00 -0.04 -0.05 0.01 7 1 0.17 -0.18 0.03 -0.33 0.16 0.16 -0.03 0.13 -0.10 8 1 0.14 -0.09 -0.13 0.09 -0.06 -0.17 -0.11 0.09 0.21 9 6 0.00 0.03 0.04 -0.06 -0.11 -0.02 0.02 0.04 -0.04 10 1 -0.03 0.00 -0.06 0.04 -0.20 -0.10 -0.06 0.15 0.08 11 1 0.16 0.06 0.12 -0.01 0.08 -0.08 0.02 -0.15 0.05 12 6 -0.13 -0.04 -0.03 0.10 0.14 0.00 -0.01 -0.03 0.05 13 1 -0.19 -0.16 -0.21 0.21 0.24 -0.01 -0.05 -0.08 0.00 14 1 0.06 -0.06 0.06 0.17 0.08 0.06 0.01 -0.04 0.06 15 6 0.05 0.05 0.07 0.02 -0.09 0.06 -0.01 0.03 0.09 16 1 0.21 0.34 -0.26 -0.06 0.10 -0.03 0.23 0.21 -0.21 17 1 -0.12 -0.20 -0.03 -0.29 -0.30 0.17 -0.01 -0.15 -0.12 18 1 -0.16 -0.14 -0.05 -0.04 0.09 -0.09 -0.21 -0.33 0.07 19 8 -0.06 -0.06 -0.09 -0.07 -0.06 -0.12 -0.03 -0.02 -0.03 20 1 -0.03 -0.09 -0.05 -0.02 -0.03 0.06 0.02 0.01 0.12 21 8 0.06 0.03 -0.03 -0.05 -0.04 0.05 0.01 0.01 -0.02 22 8 -0.01 0.01 0.01 0.02 -0.03 0.00 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1042.0961 1074.0818 1104.0476 Red. masses -- 1.5934 1.6091 2.3146 Frc consts -- 1.0195 1.0937 1.6623 IR Inten -- 2.9282 2.9068 1.1728 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.08 -0.24 0.01 -0.02 -0.02 0.09 -0.03 0.13 2 6 0.01 0.09 0.05 0.01 0.00 0.02 0.02 -0.06 -0.03 3 1 0.22 -0.31 0.13 0.06 -0.06 0.02 -0.09 0.12 -0.05 4 1 -0.23 0.04 -0.17 -0.02 0.00 -0.02 0.17 -0.07 0.12 5 6 0.04 -0.02 0.00 0.00 0.01 -0.05 0.00 0.08 -0.03 6 6 -0.09 -0.07 0.01 0.00 -0.04 -0.05 -0.11 0.15 -0.07 7 1 0.04 0.14 -0.19 0.31 -0.15 -0.20 -0.24 0.16 0.02 8 1 -0.04 0.06 0.29 0.14 -0.08 0.02 0.00 0.06 -0.14 9 6 0.07 0.07 0.00 -0.06 0.08 0.08 0.12 -0.06 0.16 10 1 0.17 0.13 0.23 0.09 -0.08 -0.06 0.56 -0.24 0.26 11 1 0.01 -0.10 0.05 -0.31 0.32 -0.18 0.28 0.09 0.19 12 6 -0.03 -0.08 0.01 0.11 -0.07 -0.07 -0.08 -0.07 -0.10 13 1 -0.11 -0.15 0.04 0.06 0.03 0.40 -0.09 -0.07 -0.05 14 1 -0.12 -0.08 -0.03 -0.28 0.11 -0.33 -0.15 -0.09 -0.13 15 6 0.05 -0.06 -0.05 0.01 0.00 0.06 -0.01 -0.03 0.04 16 1 -0.18 -0.06 0.12 0.10 0.16 -0.12 -0.01 0.03 -0.01 17 1 -0.17 -0.07 0.19 -0.10 -0.17 -0.01 -0.08 -0.11 0.03 18 1 0.17 0.35 -0.14 -0.12 -0.10 -0.03 -0.06 -0.03 -0.02 19 8 -0.02 0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 20 1 -0.01 0.01 0.00 0.06 0.02 0.16 0.03 0.05 0.15 21 8 0.01 0.01 -0.03 -0.04 -0.03 0.03 0.01 0.01 0.00 22 8 -0.01 0.02 0.00 0.00 0.03 -0.01 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1165.9070 1204.8202 1223.4554 Red. masses -- 1.6933 2.0572 1.7131 Frc consts -- 1.3562 1.7594 1.5108 IR Inten -- 30.0272 8.7236 21.5713 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 -0.21 0.16 -0.08 0.08 0.01 0.07 -0.11 -0.07 2 6 -0.05 -0.07 0.03 -0.03 0.01 -0.04 -0.07 0.02 0.04 3 1 0.01 0.15 -0.14 -0.14 0.14 -0.04 0.09 0.05 -0.09 4 1 0.03 0.17 -0.02 -0.01 0.04 -0.02 -0.17 0.24 -0.18 5 6 0.07 0.13 -0.04 0.09 -0.07 0.17 0.18 -0.09 -0.04 6 6 0.00 -0.06 0.03 0.03 -0.02 -0.06 -0.03 0.00 0.01 7 1 -0.19 0.22 0.00 -0.31 0.23 0.03 -0.04 -0.02 0.03 8 1 0.38 -0.26 0.03 0.17 -0.08 -0.05 -0.38 0.27 0.18 9 6 -0.01 0.06 -0.09 -0.04 0.04 0.03 0.01 -0.02 0.05 10 1 0.20 0.12 0.24 0.17 -0.06 0.05 -0.19 -0.02 -0.15 11 1 -0.19 -0.08 -0.14 0.12 0.08 0.11 0.11 0.04 0.09 12 6 0.02 0.00 0.08 0.07 -0.04 -0.05 -0.01 -0.01 -0.04 13 1 -0.10 -0.14 0.02 -0.26 -0.30 0.21 0.08 0.11 0.02 14 1 -0.03 -0.07 0.09 0.12 0.25 -0.15 -0.01 0.02 -0.06 15 6 -0.05 -0.03 0.00 -0.04 0.03 -0.06 -0.08 0.03 -0.01 16 1 -0.06 -0.14 0.09 0.00 -0.17 0.08 0.10 -0.17 0.02 17 1 0.01 0.01 0.00 0.19 0.25 -0.06 0.17 0.13 -0.15 18 1 -0.02 -0.10 0.07 0.11 0.00 0.12 -0.02 -0.20 0.17 19 8 0.00 -0.02 -0.04 -0.03 -0.01 -0.01 -0.01 0.01 -0.04 20 1 0.08 0.12 0.37 -0.10 -0.12 -0.35 0.11 0.16 0.46 21 8 0.01 -0.01 -0.02 -0.01 -0.08 0.02 -0.01 0.02 0.01 22 8 -0.01 0.01 0.00 -0.03 0.10 0.00 0.01 -0.02 0.00 31 32 33 A A A Frequencies -- 1244.2150 1261.0467 1314.8011 Red. masses -- 2.2006 1.8675 1.8283 Frc consts -- 2.0072 1.7498 1.8621 IR Inten -- 3.3440 27.9490 18.5934 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.06 -0.01 0.06 0.02 0.18 -0.05 0.07 0.07 2 6 0.01 -0.01 0.03 0.00 -0.05 -0.04 0.00 -0.01 -0.03 3 1 0.09 -0.09 0.02 -0.12 0.10 -0.03 -0.09 0.07 -0.02 4 1 0.00 -0.02 0.01 0.18 -0.03 0.13 0.07 0.03 0.03 5 6 -0.06 0.04 -0.11 -0.01 0.17 0.12 0.04 0.02 0.12 6 6 -0.01 0.01 0.05 -0.02 -0.08 -0.01 -0.03 0.03 -0.04 7 1 0.08 -0.10 0.05 0.18 -0.06 -0.15 0.43 -0.30 -0.15 8 1 -0.24 0.14 0.06 -0.07 0.05 0.19 -0.15 0.13 0.01 9 6 0.02 -0.05 -0.03 0.01 0.03 0.03 0.01 -0.04 0.02 10 1 -0.20 0.02 -0.13 -0.45 0.10 -0.30 0.09 -0.07 0.05 11 1 0.24 -0.13 0.13 0.30 -0.02 0.23 -0.34 0.08 -0.25 12 6 0.04 0.03 -0.04 0.00 -0.03 -0.07 -0.04 0.07 0.04 13 1 -0.37 -0.37 0.02 0.13 0.15 0.10 0.12 0.18 -0.10 14 1 0.38 0.30 0.02 0.07 0.15 -0.11 -0.24 -0.43 0.15 15 6 0.03 -0.02 0.03 0.02 -0.05 -0.06 -0.01 -0.01 -0.04 16 1 -0.02 0.09 -0.03 -0.21 -0.08 0.13 -0.04 -0.07 0.04 17 1 -0.10 -0.13 0.04 -0.09 0.04 0.20 0.02 0.10 0.06 18 1 -0.06 0.01 -0.08 0.13 0.12 -0.02 0.10 0.05 0.05 19 8 0.02 0.01 0.00 -0.01 -0.02 -0.04 -0.01 -0.01 -0.03 20 1 0.07 0.09 0.26 0.03 0.05 0.17 0.01 0.05 0.12 21 8 0.03 -0.15 0.01 -0.03 0.03 0.02 0.08 -0.11 -0.04 22 8 -0.07 0.16 0.01 0.02 -0.03 -0.01 -0.05 0.09 0.02 34 35 36 A A A Frequencies -- 1339.6016 1385.6287 1390.9718 Red. masses -- 1.3132 1.3538 1.3602 Frc consts -- 1.3885 1.5314 1.5506 IR Inten -- 13.2669 1.2600 17.3574 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.04 -0.03 0.01 -0.02 -0.04 0.08 -0.06 0.02 2 6 0.00 0.00 0.01 -0.01 0.01 0.00 -0.03 0.00 0.00 3 1 0.03 -0.02 0.00 0.01 -0.01 0.00 0.11 -0.03 -0.07 4 1 -0.03 -0.01 -0.01 -0.02 -0.03 0.01 0.08 0.04 0.08 5 6 -0.01 0.00 -0.05 0.02 -0.04 0.00 0.08 0.04 -0.03 6 6 0.01 -0.05 0.01 -0.07 0.04 0.03 -0.05 0.00 0.00 7 1 -0.38 0.30 0.06 0.19 -0.12 -0.05 0.06 0.03 -0.09 8 1 0.16 -0.12 0.03 0.34 -0.24 -0.08 -0.01 0.00 0.02 9 6 0.02 0.04 0.05 0.00 0.03 -0.05 0.09 -0.02 0.04 10 1 -0.35 0.12 -0.18 0.09 0.08 0.11 -0.16 0.06 -0.07 11 1 0.19 0.08 0.14 0.16 -0.09 0.10 -0.34 0.05 -0.25 12 6 0.00 0.02 -0.02 -0.08 -0.07 -0.02 -0.05 -0.01 -0.01 13 1 0.27 0.28 -0.05 0.40 0.46 0.15 -0.01 0.03 0.01 14 1 -0.37 -0.34 -0.05 0.38 0.25 0.07 0.29 0.19 0.07 15 6 0.01 0.01 0.01 -0.03 -0.01 0.02 0.02 0.05 -0.01 16 1 0.01 0.01 0.01 0.10 0.04 -0.11 -0.08 -0.21 0.24 17 1 -0.04 -0.06 -0.02 0.11 0.06 -0.07 -0.24 -0.20 0.02 18 1 -0.05 -0.06 -0.01 0.04 0.11 0.01 -0.11 -0.32 0.07 19 8 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 -0.01 0.04 20 1 -0.04 -0.06 -0.17 0.01 0.02 0.03 -0.12 -0.16 -0.45 21 8 0.05 -0.07 -0.02 0.02 -0.04 0.01 0.00 0.00 0.01 22 8 -0.03 0.05 0.01 -0.02 0.03 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1403.9338 1412.0193 1421.7720 Red. masses -- 1.3453 1.3975 1.3461 Frc consts -- 1.5623 1.6416 1.6032 IR Inten -- 9.6474 7.4449 14.4423 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 0.09 -0.10 -0.27 0.11 -0.07 -0.32 0.09 -0.15 2 6 0.05 -0.05 0.03 0.06 -0.06 0.04 0.04 -0.07 0.05 3 1 -0.15 0.26 -0.03 -0.16 0.29 -0.03 -0.09 0.37 -0.14 4 1 -0.12 0.11 -0.22 -0.13 0.18 -0.26 -0.09 0.24 -0.24 5 6 0.00 0.00 -0.01 -0.04 0.05 -0.02 0.06 0.03 -0.04 6 6 -0.04 0.00 -0.01 0.10 -0.06 -0.03 -0.07 0.03 0.05 7 1 -0.07 0.11 -0.05 -0.24 0.11 0.10 0.33 -0.19 -0.08 8 1 0.17 -0.13 -0.04 -0.35 0.26 0.12 0.08 -0.09 -0.03 9 6 0.11 -0.01 0.06 -0.04 0.02 -0.01 -0.04 -0.01 -0.04 10 1 -0.31 0.06 -0.22 0.26 -0.05 0.15 0.00 0.01 0.04 11 1 -0.33 0.01 -0.22 -0.13 0.04 -0.07 0.35 -0.06 0.21 12 6 -0.02 0.02 -0.01 -0.05 -0.04 0.00 0.05 0.02 0.01 13 1 -0.15 -0.12 -0.05 0.24 0.27 0.11 -0.07 -0.11 -0.05 14 1 0.11 0.07 0.03 0.22 0.13 0.06 -0.20 -0.10 -0.06 15 6 -0.04 -0.06 0.03 0.03 0.00 0.00 0.00 0.02 0.01 16 1 0.11 0.20 -0.25 -0.12 0.02 0.08 0.00 -0.10 0.09 17 1 0.25 0.17 -0.05 -0.06 -0.04 0.05 -0.08 -0.10 -0.03 18 1 0.08 0.28 -0.04 -0.07 -0.07 -0.06 -0.05 -0.11 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 20 1 0.01 0.00 0.02 0.00 0.00 0.00 -0.07 -0.10 -0.27 21 8 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 22 8 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1438.6394 1478.5589 1480.5205 Red. masses -- 1.4178 1.0795 1.0532 Frc consts -- 1.7289 1.3904 1.3601 IR Inten -- 22.4703 8.0175 0.4757 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.05 0.04 0.03 -0.04 -0.04 0.08 0.13 0.35 2 6 -0.06 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.03 3 1 0.28 -0.10 -0.16 -0.03 0.03 0.01 -0.25 -0.18 0.26 4 1 0.23 0.13 0.20 -0.05 -0.07 -0.01 -0.10 0.11 -0.19 5 6 0.07 0.09 -0.05 -0.01 0.01 -0.01 0.00 0.02 -0.01 6 6 0.02 -0.03 0.01 0.01 -0.01 0.00 0.01 -0.01 0.02 7 1 0.05 0.05 -0.06 0.01 0.06 -0.05 0.04 0.11 -0.09 8 1 -0.33 0.18 0.03 -0.08 0.01 -0.07 -0.12 -0.01 -0.12 9 6 -0.04 0.01 -0.01 0.00 -0.07 -0.02 0.00 0.00 0.00 10 1 0.13 -0.06 0.03 -0.21 0.33 0.47 0.01 -0.02 -0.02 11 1 0.03 -0.04 0.05 0.21 0.57 -0.15 -0.01 -0.03 0.01 12 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 13 1 0.05 0.04 0.00 -0.06 -0.01 0.17 0.02 0.01 -0.04 14 1 -0.04 -0.02 -0.01 0.09 -0.10 0.07 -0.01 0.04 -0.02 15 6 -0.06 -0.08 0.05 -0.01 -0.01 -0.01 -0.03 0.02 0.01 16 1 0.14 0.18 -0.27 0.12 0.05 -0.14 0.41 -0.35 -0.01 17 1 0.26 0.14 -0.07 -0.09 0.06 0.16 -0.14 -0.31 -0.24 18 1 0.08 0.32 -0.04 0.17 -0.02 0.20 0.19 0.26 0.09 19 8 -0.02 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.11 -0.15 -0.43 -0.01 0.00 -0.02 -0.01 -0.01 -0.03 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1487.6383 1496.2740 1503.8204 Red. masses -- 1.0909 1.0561 1.0850 Frc consts -- 1.4225 1.3931 1.4457 IR Inten -- 7.5040 5.7771 4.4848 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.02 0.02 -0.18 0.28 0.35 -0.19 -0.01 -0.24 2 6 0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.01 -0.01 0.02 3 1 0.01 -0.02 0.00 0.10 -0.25 0.05 0.29 0.12 -0.26 4 1 0.02 0.03 0.00 0.21 0.42 -0.03 0.20 0.04 0.20 5 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.05 0.00 0.02 6 6 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.05 7 1 0.00 0.01 0.00 -0.04 -0.08 0.07 -0.16 -0.24 0.23 8 1 0.01 -0.02 -0.01 0.11 -0.01 0.09 0.19 0.08 0.33 9 6 -0.01 0.02 0.00 0.01 -0.03 -0.01 0.01 0.00 0.00 10 1 0.03 -0.06 -0.11 -0.12 0.15 0.17 -0.03 0.03 0.03 11 1 0.01 -0.12 0.07 0.07 0.22 -0.07 -0.02 0.05 -0.04 12 6 -0.01 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.21 0.02 0.64 0.00 -0.01 -0.03 -0.01 -0.01 -0.01 14 1 0.27 -0.54 0.31 -0.01 0.04 -0.02 0.01 0.01 0.00 15 6 0.00 0.01 0.01 0.02 0.00 0.02 -0.01 0.02 0.00 16 1 -0.01 -0.05 0.05 -0.21 0.03 0.14 0.31 -0.27 0.01 17 1 0.03 -0.05 -0.10 0.20 0.00 -0.21 -0.12 -0.24 -0.18 18 1 -0.06 0.04 -0.08 -0.26 0.02 -0.29 0.15 0.22 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 -0.02 0.01 -0.02 0.01 0.02 0.05 0.03 0.02 0.08 21 8 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1512.5397 1521.2584 3043.2724 Red. masses -- 1.1079 1.0620 1.0375 Frc consts -- 1.4934 1.4481 5.6612 IR Inten -- 1.5509 8.2982 10.7394 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 -0.15 0.03 0.06 -0.17 -0.27 0.31 0.46 -0.22 2 6 0.01 0.02 -0.01 0.00 0.02 0.01 0.02 -0.03 0.03 3 1 -0.31 0.03 0.20 0.03 0.18 -0.11 -0.29 -0.27 -0.42 4 1 -0.28 -0.28 -0.13 -0.05 -0.25 0.10 -0.30 0.16 0.31 5 6 0.04 0.04 -0.02 0.00 0.01 0.04 0.00 0.00 0.00 6 6 -0.01 0.01 -0.05 0.01 -0.02 0.02 0.00 0.01 -0.02 7 1 -0.07 -0.35 0.23 0.11 0.21 -0.19 0.10 0.09 0.14 8 1 0.14 0.16 0.44 -0.18 -0.05 -0.27 -0.09 -0.16 0.08 9 6 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 10 1 -0.02 0.04 0.07 -0.05 0.07 0.10 -0.01 -0.01 0.01 11 1 0.04 0.07 -0.02 0.02 0.13 -0.04 0.03 -0.02 -0.05 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.02 -0.02 0.01 0.02 0.00 -0.04 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 -0.02 0.04 -0.02 0.00 0.00 0.00 15 6 -0.01 -0.02 0.03 0.01 0.01 0.03 0.00 0.00 0.00 16 1 -0.06 0.01 0.03 -0.08 -0.17 0.21 0.04 0.04 0.06 17 1 0.15 -0.01 -0.16 0.18 -0.16 -0.40 -0.04 0.04 -0.03 18 1 -0.12 0.10 -0.16 -0.23 0.21 -0.35 0.04 -0.02 -0.04 19 8 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 -0.05 -0.06 -0.18 0.02 0.02 0.07 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3050.0177 3054.4970 3058.5401 Red. masses -- 1.0570 1.0489 1.0517 Frc consts -- 5.7932 5.7656 5.7964 IR Inten -- 29.5383 10.5472 15.9206 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.11 -0.05 0.05 0.07 -0.04 -0.05 -0.07 0.04 2 6 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 -0.07 -0.06 -0.10 -0.04 -0.04 -0.06 0.04 0.04 0.06 4 1 -0.08 0.04 0.08 -0.05 0.02 0.05 0.05 -0.03 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.06 0.01 0.01 0.01 0.01 0.02 -0.02 7 1 -0.30 -0.27 -0.42 -0.06 -0.05 -0.09 0.07 0.06 0.09 8 1 0.29 0.52 -0.25 -0.02 -0.03 0.02 -0.17 -0.30 0.15 9 6 0.01 -0.01 -0.01 0.00 -0.05 -0.02 0.00 -0.04 -0.01 10 1 0.02 0.04 -0.03 0.21 0.38 -0.22 0.21 0.37 -0.21 11 1 -0.12 0.08 0.21 -0.24 0.16 0.40 -0.21 0.14 0.34 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 0.04 -0.05 0.01 0.05 -0.06 0.01 14 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 15 6 -0.01 -0.01 0.00 0.02 0.03 -0.01 -0.02 -0.02 0.01 16 1 0.10 0.12 0.16 -0.20 -0.22 -0.30 0.19 0.21 0.30 17 1 -0.11 0.10 -0.09 0.24 -0.24 0.20 -0.21 0.20 -0.17 18 1 0.13 -0.07 -0.12 -0.25 0.14 0.24 0.24 -0.13 -0.22 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3089.1075 3095.2851 3101.9146 Red. masses -- 1.0996 1.0832 1.0791 Frc consts -- 6.1824 6.1146 6.1172 IR Inten -- 15.4393 21.5272 25.0066 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.07 0.03 0.02 0.04 -0.02 -0.03 -0.04 0.02 2 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 -0.03 -0.05 0.02 0.02 0.03 -0.02 -0.02 -0.03 4 1 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 -0.06 -0.03 0.02 0.03 0.00 -0.01 -0.02 0.00 7 1 0.36 0.32 0.54 -0.10 -0.09 -0.15 0.06 0.05 0.09 8 1 0.22 0.39 -0.21 -0.14 -0.25 0.13 0.08 0.15 -0.08 9 6 0.02 0.00 -0.03 0.03 0.02 -0.05 -0.03 -0.02 0.04 10 1 -0.08 -0.14 0.07 -0.20 -0.38 0.20 0.21 0.40 -0.21 11 1 -0.20 0.15 0.33 -0.21 0.16 0.35 0.16 -0.12 -0.26 12 6 0.00 0.00 0.01 0.02 -0.02 0.04 0.03 -0.03 0.04 13 1 -0.02 0.02 0.00 -0.37 0.37 -0.11 -0.47 0.47 -0.14 14 1 0.03 -0.02 -0.06 0.16 -0.13 -0.31 0.15 -0.12 -0.29 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.02 0.02 0.02 17 1 -0.02 0.02 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.02 18 1 0.01 -0.01 -0.01 -0.02 0.01 0.02 0.02 -0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3117.8367 3131.2350 3135.1381 Red. masses -- 1.1020 1.1026 1.1020 Frc consts -- 6.3117 6.3696 6.3820 IR Inten -- 31.6346 3.0881 31.1198 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 0.54 -0.28 0.12 0.19 -0.08 -0.02 -0.04 0.01 2 6 -0.06 -0.07 -0.01 -0.03 0.01 0.06 0.01 -0.01 -0.03 3 1 0.33 0.30 0.51 -0.13 -0.11 -0.17 0.10 0.09 0.15 4 1 0.04 -0.04 -0.06 0.41 -0.22 -0.42 -0.20 0.10 0.20 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 0.04 0.08 0.01 0.01 0.01 0.02 0.02 0.03 8 1 0.04 0.07 -0.04 0.01 0.02 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.04 -0.02 0.00 0.00 0.00 -0.03 -0.05 0.03 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 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 0.01 0.01 -0.03 -0.06 -0.06 0.02 -0.06 16 1 -0.03 -0.04 -0.05 0.23 0.24 0.33 0.25 0.29 0.39 17 1 -0.04 0.04 -0.03 0.03 -0.04 0.01 0.45 -0.45 0.37 18 1 0.04 -0.02 -0.03 -0.35 0.18 0.31 0.05 -0.03 -0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3136.7821 3173.6368 3809.3019 Red. masses -- 1.1018 1.1069 1.0665 Frc consts -- 6.3872 6.5685 9.1183 IR Inten -- 39.0131 1.9966 117.5719 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.12 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.13 -0.12 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.34 -0.18 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 -0.01 -0.02 0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.01 -0.04 0.03 0.08 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.06 -0.05 -0.05 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.34 0.34 -0.10 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.35 0.30 0.72 0.00 0.00 0.00 15 6 -0.05 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.12 -0.12 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.23 -0.23 0.20 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.45 -0.23 -0.42 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 -0.05 -0.04 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.73 0.59 -0.34 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 690.366701700.655601924.46951 X 0.99964 -0.02418 0.01181 Y 0.02469 0.99868 -0.04495 Z -0.01071 0.04523 0.99892 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12546 0.05093 0.04501 Rotational constants (GHZ): 2.61418 1.06120 0.93779 Zero-point vibrational energy 503763.0 (Joules/Mol) 120.40226 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.69 154.90 176.32 281.84 301.00 (Kelvin) 341.03 390.71 405.21 523.33 547.91 596.94 631.65 668.97 742.84 746.07 840.69 1047.94 1184.56 1235.05 1262.65 1350.30 1378.85 1401.77 1442.19 1499.34 1545.36 1588.48 1677.48 1733.47 1760.28 1790.15 1814.36 1891.70 1927.39 1993.61 2001.30 2019.95 2031.58 2045.61 2069.88 2127.31 2130.14 2140.38 2152.80 2163.66 2176.20 2188.75 4378.58 4388.29 4394.73 4400.55 4444.53 4453.42 4462.96 4485.87 4505.14 4510.76 4513.12 4566.15 5480.73 Zero-point correction= 0.191873 (Hartree/Particle) Thermal correction to Energy= 0.202283 Thermal correction to Enthalpy= 0.203227 Thermal correction to Gibbs Free Energy= 0.155847 Sum of electronic and zero-point Energies= -461.855937 Sum of electronic and thermal Energies= -461.845527 Sum of electronic and thermal Enthalpies= -461.844583 Sum of electronic and thermal Free Energies= -461.891963 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.934 38.833 99.719 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.204 Vibrational 125.157 32.871 28.568 Vibration 1 0.595 1.978 4.852 Vibration 2 0.606 1.943 3.311 Vibration 3 0.610 1.930 3.060 Vibration 4 0.636 1.846 2.171 Vibration 5 0.642 1.827 2.051 Vibration 6 0.656 1.784 1.825 Vibration 7 0.675 1.726 1.586 Vibration 8 0.681 1.708 1.524 Vibration 9 0.737 1.547 1.106 Vibration 10 0.751 1.511 1.036 Vibration 11 0.778 1.438 0.909 Vibration 12 0.799 1.385 0.830 Vibration 13 0.822 1.328 0.752 Vibration 14 0.871 1.214 0.619 Vibration 15 0.874 1.209 0.613 Vibration 16 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.206697D-71 -71.684667 -165.060045 Total V=0 0.372130D+17 16.570695 38.155434 Vib (Bot) 0.318271D-85 -85.497203 -196.864584 Vib (Bot) 1 0.420787D+01 0.624062 1.436956 Vib (Bot) 2 0.190327D+01 0.279500 0.643573 Vib (Bot) 3 0.166656D+01 0.221822 0.510765 Vib (Bot) 4 0.101950D+01 0.008385 0.019308 Vib (Bot) 5 0.949696D+00 -0.022415 -0.051613 Vib (Bot) 6 0.828368D+00 -0.081777 -0.188298 Vib (Bot) 7 0.711122D+00 -0.148056 -0.340912 Vib (Bot) 8 0.682074D+00 -0.166169 -0.382618 Vib (Bot) 9 0.502656D+00 -0.298729 -0.687848 Vib (Bot) 10 0.474517D+00 -0.323749 -0.745459 Vib (Bot) 11 0.424859D+00 -0.371755 -0.855997 Vib (Bot) 12 0.394071D+00 -0.404426 -0.931225 Vib (Bot) 13 0.364312D+00 -0.438527 -1.009745 Vib (Bot) 14 0.313693D+00 -0.503495 -1.159340 Vib (Bot) 15 0.311696D+00 -0.506269 -1.165727 Vib (Bot) 16 0.259662D+00 -0.585592 -1.348375 Vib (V=0) 0.573005D+03 2.758158 6.350895 Vib (V=0) 1 0.473747D+01 0.675546 1.555503 Vib (V=0) 2 0.246785D+01 0.392319 0.903348 Vib (V=0) 3 0.223995D+01 0.350239 0.806455 Vib (V=0) 4 0.163550D+01 0.213652 0.491951 Vib (V=0) 5 0.157328D+01 0.196805 0.453161 Vib (V=0) 6 0.146757D+01 0.166599 0.383609 Vib (V=0) 7 0.136931D+01 0.136501 0.314305 Vib (V=0) 8 0.134571D+01 0.128951 0.296921 Vib (V=0) 9 0.120899D+01 0.082422 0.189783 Vib (V=0) 10 0.118932D+01 0.075300 0.173384 Vib (V=0) 11 0.115613D+01 0.063006 0.145078 Vib (V=0) 12 0.113663D+01 0.055617 0.128064 Vib (V=0) 13 0.111865D+01 0.048693 0.112119 Vib (V=0) 14 0.109026D+01 0.037529 0.086414 Vib (V=0) 15 0.108920D+01 0.037107 0.085442 Vib (V=0) 16 0.106340D+01 0.026698 0.061475 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.538084D+06 5.730850 13.195770 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005237 -0.000002043 -0.000000292 2 6 -0.000015039 0.000007738 -0.000016867 3 1 0.000004838 0.000000539 0.000007906 4 1 0.000001621 0.000000722 -0.000002934 5 6 0.000022069 0.000015609 0.000051327 6 6 0.000015984 -0.000008219 -0.000015748 7 1 0.000003301 0.000006498 0.000009217 8 1 -0.000001917 -0.000003459 0.000002863 9 6 -0.000017699 -0.000026558 -0.000023098 10 1 0.000004485 0.000009331 0.000001186 11 1 0.000000471 0.000002819 0.000011001 12 6 0.000046262 0.000068999 -0.000006185 13 1 -0.000002324 0.000005549 0.000003193 14 1 -0.000007874 -0.000007455 -0.000006361 15 6 -0.000003227 -0.000005192 -0.000003632 16 1 0.000006890 0.000006531 0.000005331 17 1 -0.000004208 0.000004390 0.000003099 18 1 -0.000000880 -0.000003420 -0.000000515 19 8 -0.000015231 -0.000020473 -0.000043417 20 1 -0.000006723 -0.000001281 0.000005808 21 8 -0.000000735 -0.000086895 0.000006151 22 8 -0.000024827 0.000036268 0.000011969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086895 RMS 0.000019940 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059576 RMS 0.000009930 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 --- 0.00138 0.00226 0.00337 0.00433 0.00551 Eigenvalues --- 0.00926 0.02043 0.03295 0.03763 0.03894 Eigenvalues --- 0.04049 0.04428 0.04483 0.04512 0.04575 Eigenvalues --- 0.04702 0.04907 0.06757 0.06908 0.07429 Eigenvalues --- 0.07747 0.07928 0.09352 0.10644 0.12111 Eigenvalues --- 0.12280 0.12514 0.13083 0.13916 0.14318 Eigenvalues --- 0.14701 0.14936 0.17755 0.18759 0.19322 Eigenvalues --- 0.22515 0.23997 0.25329 0.26475 0.27342 Eigenvalues --- 0.28044 0.29532 0.31465 0.33242 0.33468 Eigenvalues --- 0.33774 0.33941 0.34047 0.34093 0.34139 Eigenvalues --- 0.34327 0.34420 0.34599 0.34820 0.35428 Eigenvalues --- 0.37323 0.38764 0.47758 0.52358 0.55553 Angle between quadratic step and forces= 75.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024133 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06227 0.00000 0.00000 0.00001 0.00001 2.06228 R2 2.06191 0.00001 0.00000 0.00003 0.00003 2.06194 R3 2.05859 0.00000 0.00000 0.00000 0.00000 2.05859 R4 2.88940 -0.00002 0.00000 -0.00008 -0.00008 2.88932 R5 2.90798 -0.00002 0.00000 -0.00009 -0.00009 2.90789 R6 2.87742 0.00000 0.00000 -0.00001 -0.00001 2.87740 R7 2.69329 0.00005 0.00000 0.00018 0.00018 2.69348 R8 2.06391 0.00001 0.00000 0.00004 0.00004 2.06394 R9 2.06592 0.00000 0.00000 0.00001 0.00001 2.06593 R10 2.88816 0.00000 0.00000 0.00002 0.00002 2.88819 R11 2.06384 0.00001 0.00000 0.00003 0.00003 2.06387 R12 2.06327 0.00001 0.00000 0.00003 0.00003 2.06331 R13 2.87182 -0.00002 0.00000 -0.00011 -0.00011 2.87171 R14 2.05763 0.00000 0.00000 0.00000 0.00000 2.05764 R15 2.05223 0.00001 0.00000 0.00002 0.00002 2.05225 R16 2.74167 0.00006 0.00000 0.00029 0.00029 2.74196 R17 2.06048 0.00001 0.00000 0.00003 0.00003 2.06051 R18 2.05857 0.00000 0.00000 0.00001 0.00001 2.05858 R19 2.05878 0.00000 0.00000 0.00000 0.00000 2.05878 R20 1.81878 0.00001 0.00000 0.00002 0.00002 1.81881 R21 2.45912 -0.00004 0.00000 -0.00012 -0.00012 2.45901 A1 1.88896 0.00000 0.00000 -0.00001 -0.00001 1.88895 A2 1.88957 0.00000 0.00000 0.00002 0.00002 1.88959 A3 1.92723 -0.00001 0.00000 -0.00005 -0.00005 1.92718 A4 1.89702 0.00000 0.00000 -0.00001 -0.00001 1.89701 A5 1.94394 0.00000 0.00000 0.00003 0.00003 1.94397 A6 1.91593 0.00000 0.00000 0.00003 0.00003 1.91595 A7 1.89627 0.00000 0.00000 0.00003 0.00003 1.89630 A8 1.92042 0.00000 0.00000 0.00006 0.00006 1.92048 A9 1.90532 0.00000 0.00000 -0.00006 -0.00006 1.90527 A10 1.95402 0.00000 0.00000 0.00002 0.00002 1.95404 A11 1.94411 0.00000 0.00000 -0.00004 -0.00004 1.94407 A12 1.84304 0.00000 0.00000 -0.00001 -0.00001 1.84303 A13 1.87571 0.00000 0.00000 0.00004 0.00004 1.87574 A14 1.88958 0.00000 0.00000 0.00003 0.00003 1.88961 A15 2.05722 0.00000 0.00000 0.00002 0.00002 2.05724 A16 1.84444 0.00000 0.00000 0.00000 0.00000 1.84443 A17 1.87908 0.00000 0.00000 -0.00008 -0.00008 1.87901 A18 1.90640 0.00000 0.00000 -0.00001 -0.00001 1.90639 A19 1.92794 0.00000 0.00000 -0.00003 -0.00003 1.92791 A20 1.89282 -0.00001 0.00000 -0.00009 -0.00009 1.89273 A21 2.03542 0.00002 0.00000 0.00017 0.00017 2.03559 A22 1.85257 0.00000 0.00000 -0.00007 -0.00007 1.85250 A23 1.85975 0.00000 0.00000 0.00001 0.00001 1.85976 A24 1.88667 0.00000 0.00000 -0.00001 -0.00001 1.88666 A25 1.93119 0.00000 0.00000 0.00000 0.00000 1.93120 A26 1.96661 0.00001 0.00000 0.00017 0.00017 1.96679 A27 1.94298 0.00000 0.00000 -0.00001 -0.00001 1.94297 A28 1.92751 0.00000 0.00000 0.00003 0.00003 1.92754 A29 1.80636 0.00000 0.00000 -0.00008 -0.00008 1.80628 A30 1.88213 -0.00001 0.00000 -0.00013 -0.00013 1.88200 A31 1.93459 0.00001 0.00000 0.00003 0.00003 1.93462 A32 1.93974 0.00000 0.00000 0.00001 0.00001 1.93974 A33 1.91453 0.00000 0.00000 -0.00005 -0.00005 1.91448 A34 1.89967 0.00000 0.00000 -0.00003 -0.00003 1.89964 A35 1.89473 0.00000 0.00000 0.00001 0.00001 1.89473 A36 1.87919 0.00000 0.00000 0.00004 0.00004 1.87922 A37 1.90113 -0.00001 0.00000 -0.00009 -0.00009 1.90104 A38 1.97191 0.00002 0.00000 0.00005 0.00005 1.97197 D1 1.02444 0.00000 0.00000 0.00027 0.00027 1.02471 D2 -3.11384 0.00000 0.00000 0.00034 0.00034 -3.11349 D3 -1.09883 0.00000 0.00000 0.00033 0.00033 -1.09851 D4 -1.07485 0.00000 0.00000 0.00030 0.00030 -1.07455 D5 1.07006 0.00000 0.00000 0.00038 0.00038 1.07043 D6 3.08506 0.00000 0.00000 0.00036 0.00036 3.08542 D7 3.10646 0.00000 0.00000 0.00027 0.00027 3.10673 D8 -1.03182 0.00000 0.00000 0.00035 0.00035 -1.03147 D9 0.98318 0.00000 0.00000 0.00033 0.00033 0.98352 D10 1.03547 0.00000 0.00000 0.00022 0.00022 1.03569 D11 -0.94925 0.00000 0.00000 0.00019 0.00019 -0.94906 D12 -3.12271 0.00000 0.00000 0.00016 0.00016 -3.12255 D13 -1.08905 0.00000 0.00000 0.00012 0.00012 -1.08893 D14 -3.07377 0.00000 0.00000 0.00009 0.00009 -3.07368 D15 1.03595 0.00000 0.00000 0.00006 0.00006 1.03601 D16 3.13487 0.00000 0.00000 0.00014 0.00014 3.13502 D17 1.15015 0.00000 0.00000 0.00011 0.00011 1.15026 D18 -1.02331 0.00000 0.00000 0.00008 0.00008 -1.02323 D19 -1.09520 0.00000 0.00000 0.00050 0.00050 -1.09470 D20 3.07299 0.00000 0.00000 0.00051 0.00051 3.07350 D21 0.99692 0.00000 0.00000 0.00049 0.00049 0.99742 D22 1.01540 0.00000 0.00000 0.00058 0.00058 1.01598 D23 -1.09960 0.00000 0.00000 0.00060 0.00060 -1.09901 D24 3.10752 0.00000 0.00000 0.00058 0.00058 3.10810 D25 3.13399 0.00000 0.00000 0.00054 0.00054 3.13453 D26 1.01899 0.00000 0.00000 0.00055 0.00055 1.01954 D27 -1.05707 0.00000 0.00000 0.00054 0.00054 -1.05653 D28 1.37131 0.00000 0.00000 0.00029 0.00029 1.37160 D29 -0.72275 0.00000 0.00000 0.00032 0.00032 -0.72243 D30 -2.84775 0.00000 0.00000 0.00032 0.00032 -2.84743 D31 -0.94940 0.00000 0.00000 -0.00033 -0.00033 -0.94973 D32 -2.97286 0.00000 0.00000 -0.00018 -0.00018 -2.97304 D33 1.17675 0.00000 0.00000 -0.00021 -0.00021 1.17653 D34 1.17387 0.00000 0.00000 -0.00033 -0.00033 1.17354 D35 -0.84960 0.00000 0.00000 -0.00017 -0.00017 -0.84977 D36 -2.98317 0.00000 0.00000 -0.00021 -0.00021 -2.98338 D37 -3.11449 0.00000 0.00000 -0.00038 -0.00038 -3.11487 D38 1.14523 0.00000 0.00000 -0.00022 -0.00022 1.14501 D39 -0.98835 0.00000 0.00000 -0.00026 -0.00026 -0.98861 D40 3.08047 0.00000 0.00000 -0.00010 -0.00010 3.08037 D41 -1.03521 0.00000 0.00000 0.00006 0.00006 -1.03515 D42 1.08189 0.00000 0.00000 0.00000 0.00000 1.08189 D43 -1.04118 0.00000 0.00000 -0.00002 -0.00002 -1.04120 D44 1.12632 0.00000 0.00000 0.00015 0.00015 1.12647 D45 -3.03977 0.00000 0.00000 0.00009 0.00009 -3.03968 D46 0.94369 0.00000 0.00000 -0.00010 -0.00010 0.94359 D47 3.11119 0.00000 0.00000 0.00007 0.00007 3.11126 D48 -1.05490 0.00000 0.00000 0.00001 0.00001 -1.05489 D49 -1.52314 0.00000 0.00000 0.00049 0.00049 -1.52265 D50 2.68516 0.00000 0.00000 0.00054 0.00054 2.68570 D51 0.64256 0.00001 0.00000 0.00060 0.00060 0.64317 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000957 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-3.270077D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0913 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0911 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.529 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5388 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5227 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4252 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0922 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5284 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0921 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5197 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0889 -DE/DX = 0.0 ! ! R15 R(12,14) 1.086 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4508 -DE/DX = 0.0001 ! ! R17 R(15,16) 1.0904 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0894 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0895 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9625 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3013 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2295 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2646 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.422 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6914 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.3796 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7744 -DE/DX = 0.0 ! ! A7 A(2,5,6) 108.6484 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.0322 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.167 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.957 -DE/DX = 0.0 ! ! A11 A(6,5,19) 111.3891 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.5984 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.4701 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.2649 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.87 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.6784 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.6636 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2287 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.4629 -DE/DX = 0.0 ! ! A20 A(6,9,11) 108.4506 -DE/DX = 0.0 ! ! A21 A(6,9,12) 116.621 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.1446 -DE/DX = 0.0 ! ! A23 A(10,9,12) 106.556 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.0981 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.6491 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.6787 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.3247 -DE/DX = 0.0 ! ! A28 A(13,12,14) 110.4383 -DE/DX = 0.0 ! ! A29 A(13,12,21) 103.4968 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.8382 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.8438 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.1388 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.6946 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8429 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5599 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.6694 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.927 -DE/DX = 0.0 ! ! A38 A(12,21,22) 112.9823 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 58.6962 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -178.4096 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -62.9586 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -61.5844 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 61.3097 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.7608 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 177.9869 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.1189 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 56.3321 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 59.3283 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -54.3879 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -178.9182 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -62.3978 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -176.114 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 59.3556 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 179.6151 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 65.8988 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -58.6315 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -62.7502 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 176.0692 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 57.1196 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 58.1779 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.0027 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 178.0477 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.5643 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 58.3838 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.5658 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 78.5703 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -41.4104 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -163.1642 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -54.3965 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -170.3326 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 67.4226 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 67.2577 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -48.6784 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -170.9232 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -178.4472 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 65.6167 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) -56.6281 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 176.4981 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -59.3132 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 61.9875 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -59.6552 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 64.5335 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -174.1658 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 54.0694 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 178.2581 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) -60.4412 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -87.2693 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 153.8483 -DE/DX = 0.0 ! ! 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MAUDE BY TENNYSON Job cpu time: 6 days 19 hours 25 minutes 16.1 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 7 06:56:56 2018.