Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9104471/Gau-20757.inp" -scrdir="/scratch/9104471/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 20762. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 8-Mar-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=c5t-oh-avtz-r11.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.06508 1.68805 1.0005 6 1.13858 1.11072 1.09561 1 1.22835 0.45094 1.96383 1 0.30366 1.79655 1.25968 6 0.88812 0.29758 -0.17131 6 -0.34001 -0.63054 -0.10649 1 -0.24245 -1.35829 -0.92325 1 -0.2963 -1.20529 0.82799 6 -1.72289 0.03106 -0.23606 1 -1.7587 0.62817 -1.15366 6 -2.83605 -1.01838 -0.29288 1 -2.71167 -1.68383 -1.15537 1 -3.81156 -0.52733 -0.37138 1 -2.8349 -1.6427 0.61152 6 0.92832 1.16085 -1.43001 1 1.90612 1.64422 -1.52647 1 0.16764 1.94531 -1.37095 1 0.74808 0.56399 -2.33116 8 2.08014 -0.60426 -0.37341 8 2.27181 -1.45227 0.61962 8 -1.9789 0.99083 0.80041 1 -2.08421 0.51811 1.64264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 estimate D2E/DX2 ! ! R2 R(2,3) 1.0941 estimate D2E/DX2 ! ! R3 R(2,4) 1.0929 estimate D2E/DX2 ! ! R4 R(2,5) 1.5261 estimate D2E/DX2 ! ! R5 R(5,6) 1.5408 estimate D2E/DX2 ! ! R6 R(5,15) 1.5268 estimate D2E/DX2 ! ! R7 R(5,19) 1.5083 estimate D2E/DX2 ! ! R8 R(6,7) 1.0983 estimate D2E/DX2 ! ! R9 R(6,8) 1.098 estimate D2E/DX2 ! ! R10 R(6,9) 1.5385 estimate D2E/DX2 ! ! R11 R(9,10) 1.0954 estimate D2E/DX2 ! ! R12 R(9,11) 1.5309 estimate D2E/DX2 ! ! R13 R(9,21) 1.4356 estimate D2E/DX2 ! ! R14 R(11,12) 1.0964 estimate D2E/DX2 ! ! R15 R(11,13) 1.095 estimate D2E/DX2 ! ! R16 R(11,14) 1.099 estimate D2E/DX2 ! ! R17 R(15,16) 1.095 estimate D2E/DX2 ! ! R18 R(15,17) 1.0943 estimate D2E/DX2 ! ! R19 R(15,18) 1.0958 estimate D2E/DX2 ! ! R20 R(19,20) 1.3198 estimate D2E/DX2 ! ! R21 R(21,22) 0.9715 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4939 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.1679 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3302 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.782 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.5432 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.4885 estimate D2E/DX2 ! ! A7 A(2,5,6) 114.6356 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.2594 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.4641 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.3445 estimate D2E/DX2 ! ! A11 A(6,5,19) 105.9867 estimate D2E/DX2 ! ! A12 A(15,5,19) 101.9346 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.2806 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.6267 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.9945 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.4119 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.5881 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4257 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.5339 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.2185 estimate D2E/DX2 ! ! A21 A(6,9,21) 112.7673 estimate D2E/DX2 ! ! A22 A(10,9,11) 108.5917 estimate D2E/DX2 ! ! A23 A(10,9,21) 103.5641 estimate D2E/DX2 ! ! A24 A(11,9,21) 110.8195 estimate D2E/DX2 ! ! A25 A(9,11,12) 111.2697 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.0621 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.9852 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.4727 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.6055 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.3428 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.2253 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.0304 estimate D2E/DX2 ! ! A33 A(5,15,18) 111.4477 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.0012 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.353 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.6937 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.4607 estimate D2E/DX2 ! ! A38 A(9,21,22) 108.6575 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 175.8817 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -52.9142 estimate D2E/DX2 ! ! D3 D(1,2,5,19) 58.3713 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 55.8754 estimate D2E/DX2 ! ! D5 D(3,2,5,15) -172.9205 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -61.635 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -63.9493 estimate D2E/DX2 ! ! D8 D(4,2,5,15) 67.2548 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 178.5403 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -163.4566 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -48.8044 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 75.6381 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 65.8652 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -179.4826 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -55.0402 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -45.1087 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 69.5435 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -166.0141 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 59.5899 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -59.4138 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 179.9391 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -168.5572 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 72.4391 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -48.208 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -55.1152 estimate D2E/DX2 ! ! D26 D(19,5,15,17) -174.119 estimate D2E/DX2 ! ! D27 D(19,5,15,18) 65.2339 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 60.8993 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -62.105 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 179.0879 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 54.3595 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 174.4017 estimate D2E/DX2 ! ! D33 D(5,6,9,21) -60.3983 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -66.384 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 53.6582 estimate D2E/DX2 ! ! D36 D(7,6,9,21) 178.8582 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 178.3972 estimate D2E/DX2 ! ! D38 D(8,6,9,11) -61.5606 estimate D2E/DX2 ! ! D39 D(8,6,9,21) 63.6394 estimate D2E/DX2 ! ! D40 D(6,9,11,12) -60.4825 estimate D2E/DX2 ! ! D41 D(6,9,11,13) 179.2431 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 59.3153 estimate D2E/DX2 ! ! D43 D(10,9,11,12) 60.1165 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -60.1579 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 179.9142 estimate D2E/DX2 ! ! D46 D(21,9,11,12) 173.2353 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 52.9609 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -66.967 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -69.3131 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 172.3746 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 56.1034 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.065081 1.688050 1.000505 2 6 0 1.138579 1.110717 1.095611 3 1 0 1.228345 0.450940 1.963825 4 1 0 0.303660 1.796547 1.259677 5 6 0 0.888121 0.297577 -0.171314 6 6 0 -0.340014 -0.630538 -0.106489 7 1 0 -0.242449 -1.358290 -0.923249 8 1 0 -0.296299 -1.205285 0.827989 9 6 0 -1.722889 0.031055 -0.236059 10 1 0 -1.758699 0.628168 -1.153664 11 6 0 -2.836045 -1.018384 -0.292881 12 1 0 -2.711670 -1.683832 -1.155370 13 1 0 -3.811558 -0.527328 -0.371379 14 1 0 -2.834899 -1.642697 0.611523 15 6 0 0.928317 1.160853 -1.430013 16 1 0 1.906115 1.644217 -1.526468 17 1 0 0.167640 1.945311 -1.370946 18 1 0 0.748078 0.563994 -2.331158 19 8 0 2.080139 -0.604261 -0.373412 20 8 0 2.271814 -1.452271 0.619617 21 8 0 -1.978896 0.990834 0.800413 22 1 0 -2.084209 0.518114 1.642643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095794 0.000000 3 H 1.777232 1.094148 0.000000 4 H 1.783689 1.092872 1.778068 0.000000 5 C 2.166059 1.526114 2.167508 2.153193 0.000000 6 C 3.519342 2.581327 2.813458 2.858578 1.540752 7 H 4.278517 3.475490 3.711030 3.875100 2.141376 8 H 3.738618 2.737583 2.521457 3.091488 2.158715 9 C 4.315488 3.335718 3.704804 3.075888 2.625376 10 H 4.514985 3.699502 4.321178 3.382698 2.842527 11 C 5.746187 4.717904 4.875541 4.493553 3.951701 12 H 6.231752 5.263158 5.459885 5.199779 4.225262 13 H 6.428441 5.416559 5.640107 4.999576 4.775717 14 H 5.937591 4.858411 4.766759 4.700963 4.270641 15 C 2.734518 2.534857 3.480249 2.833502 1.526822 16 H 2.532348 2.783708 3.750390 3.217712 2.164762 17 H 3.047990 2.779060 3.805120 2.638335 2.161767 18 H 3.754727 3.492011 4.323230 3.822406 2.180715 19 O 2.672558 2.446572 2.702162 3.403930 1.508331 20 O 3.170084 2.842481 2.553025 3.852029 2.366885 21 O 4.108515 3.133714 3.454187 2.463769 3.105583 22 H 4.358635 3.322166 3.328766 2.735502 3.489100 6 7 8 9 10 6 C 0.000000 7 H 1.098289 0.000000 8 H 1.097950 1.758734 0.000000 9 C 1.538453 2.143411 2.167001 0.000000 10 H 2.166468 2.509606 3.070360 1.095365 0.000000 11 C 2.532852 2.690658 2.782372 1.530904 2.147733 12 H 2.798988 2.501382 3.161762 2.182581 2.500700 13 H 3.483165 3.705887 3.775600 2.166251 2.482211 14 H 2.786478 3.026088 2.585087 2.180919 3.070980 15 C 2.563096 2.823754 3.492401 3.119433 2.753212 16 H 3.497992 3.741022 4.302762 4.175777 3.821283 17 H 2.914029 3.358926 3.869988 2.920008 2.343685 18 H 2.749546 2.580412 3.768459 3.283160 2.770296 19 O 2.434970 2.503057 2.729845 3.858175 4.106623 20 O 2.832688 2.951404 2.588363 4.346273 4.870091 21 O 2.477348 3.391849 2.766737 1.435615 1.999608 22 H 2.724166 3.673796 2.613501 1.974158 2.817339 11 12 13 14 15 11 C 0.000000 12 H 1.096439 0.000000 13 H 1.094954 1.778172 0.000000 14 H 1.098961 1.771663 1.778766 0.000000 15 C 4.495839 4.627869 5.141700 5.117573 0.000000 16 H 5.576671 5.704171 6.224277 6.152400 1.095004 17 H 4.355208 4.637626 4.790313 5.081262 1.094300 18 H 4.416382 4.290111 5.081535 5.134840 1.095805 19 O 4.934253 4.973768 5.892200 5.119184 2.357695 20 O 5.206835 5.295216 6.232576 5.110269 3.582511 21 O 2.442735 3.393506 2.652652 2.775591 3.668187 22 H 2.583087 3.615405 2.851836 2.509153 4.350821 16 17 18 19 20 16 H 0.000000 17 H 1.771197 0.000000 18 H 1.776361 1.779593 0.000000 19 O 2.532879 3.339617 2.640450 0.000000 20 O 3.785189 4.464690 3.885121 1.319836 0.000000 21 O 4.575434 3.198975 4.174364 4.516410 4.906117 22 H 5.218626 4.023610 4.880066 4.760882 4.889165 21 22 21 O 0.000000 22 H 0.971548 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.065081 1.688050 -1.000505 2 6 0 -1.138579 1.110717 -1.095611 3 1 0 -1.228345 0.450940 -1.963825 4 1 0 -0.303660 1.796547 -1.259677 5 6 0 -0.888121 0.297577 0.171314 6 6 0 0.340014 -0.630538 0.106489 7 1 0 0.242449 -1.358290 0.923249 8 1 0 0.296299 -1.205285 -0.827989 9 6 0 1.722889 0.031055 0.236059 10 1 0 1.758699 0.628168 1.153664 11 6 0 2.836045 -1.018384 0.292881 12 1 0 2.711670 -1.683832 1.155370 13 1 0 3.811558 -0.527328 0.371379 14 1 0 2.834899 -1.642697 -0.611523 15 6 0 -0.928317 1.160853 1.430013 16 1 0 -1.906115 1.644217 1.526468 17 1 0 -0.167640 1.945311 1.370946 18 1 0 -0.748078 0.563994 2.331158 19 8 0 -2.080139 -0.604261 0.373412 20 8 0 -2.271814 -1.452271 -0.619617 21 8 0 1.978896 0.990834 -0.800413 22 1 0 2.084209 0.518114 -1.642643 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4078915 0.9807124 0.9050803 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 501.1143593035 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 501.0991947833 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.97D-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) = -462.048816366 A.U. after 19 cycles NFock= 19 Conv=0.50D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36208 -19.31704 -19.26296 -10.36706 -10.35416 Alpha occ. eigenvalues -- -10.29807 -10.29092 -10.28909 -10.28073 -1.28299 Alpha occ. eigenvalues -- -1.13185 -0.98661 -0.89577 -0.86005 -0.80153 Alpha occ. eigenvalues -- -0.79841 -0.71937 -0.66615 -0.60621 -0.59155 Alpha occ. eigenvalues -- -0.58269 -0.56774 -0.55470 -0.53043 -0.52292 Alpha occ. eigenvalues -- -0.51346 -0.48896 -0.47849 -0.47523 -0.46748 Alpha occ. eigenvalues -- -0.45641 -0.43374 -0.43137 -0.41399 -0.37585 Alpha occ. eigenvalues -- -0.36041 -0.35602 Alpha virt. eigenvalues -- 0.02717 0.03369 0.03631 0.04247 0.05004 Alpha virt. eigenvalues -- 0.05179 0.05830 0.05909 0.06828 0.07397 Alpha virt. eigenvalues -- 0.07655 0.08200 0.09241 0.10065 0.10522 Alpha virt. eigenvalues -- 0.11060 0.11424 0.11526 0.11925 0.12402 Alpha virt. eigenvalues -- 0.12877 0.13377 0.13562 0.14136 0.14505 Alpha virt. eigenvalues -- 0.14610 0.14865 0.15474 0.15654 0.16538 Alpha virt. eigenvalues -- 0.16912 0.17564 0.17971 0.18259 0.18486 Alpha virt. eigenvalues -- 0.19367 0.20117 0.20505 0.20744 0.21640 Alpha virt. eigenvalues -- 0.22026 0.22536 0.22845 0.23179 0.23706 Alpha virt. eigenvalues -- 0.24428 0.25117 0.25209 0.25730 0.26626 Alpha virt. eigenvalues -- 0.26687 0.27332 0.27987 0.28637 0.28672 Alpha virt. eigenvalues -- 0.29033 0.29403 0.29591 0.29902 0.30738 Alpha virt. eigenvalues -- 0.31119 0.31857 0.32072 0.32754 0.33242 Alpha virt. eigenvalues -- 0.33467 0.34059 0.34290 0.34994 0.35537 Alpha virt. eigenvalues -- 0.35879 0.36277 0.36538 0.36932 0.37639 Alpha virt. eigenvalues -- 0.37941 0.38220 0.39001 0.39384 0.39959 Alpha virt. eigenvalues -- 0.40225 0.41209 0.41476 0.41550 0.41807 Alpha virt. eigenvalues -- 0.42447 0.42828 0.43138 0.43410 0.43855 Alpha virt. eigenvalues -- 0.44130 0.44642 0.45047 0.45223 0.46231 Alpha virt. eigenvalues -- 0.46729 0.47502 0.47978 0.48313 0.48903 Alpha virt. eigenvalues -- 0.49403 0.49814 0.50048 0.50554 0.50905 Alpha virt. eigenvalues -- 0.51083 0.51790 0.52108 0.52689 0.53258 Alpha virt. eigenvalues -- 0.53575 0.54584 0.54593 0.55359 0.55994 Alpha virt. eigenvalues -- 0.56473 0.56765 0.57533 0.57806 0.58920 Alpha virt. eigenvalues -- 0.59330 0.59899 0.60144 0.60697 0.61829 Alpha virt. eigenvalues -- 0.62341 0.62468 0.62751 0.63569 0.63839 Alpha virt. eigenvalues -- 0.65164 0.65609 0.67194 0.67920 0.68081 Alpha virt. eigenvalues -- 0.69232 0.69351 0.69673 0.70091 0.70577 Alpha virt. eigenvalues -- 0.71456 0.72360 0.73146 0.73609 0.74228 Alpha virt. eigenvalues -- 0.75201 0.75474 0.76320 0.77008 0.77362 Alpha virt. eigenvalues -- 0.78116 0.78648 0.79774 0.80000 0.80529 Alpha virt. eigenvalues -- 0.81419 0.81570 0.82613 0.83066 0.83631 Alpha virt. eigenvalues -- 0.84394 0.85160 0.85729 0.86539 0.86813 Alpha virt. eigenvalues -- 0.87032 0.87812 0.88346 0.88985 0.89195 Alpha virt. eigenvalues -- 0.89609 0.91014 0.91345 0.92012 0.92472 Alpha virt. eigenvalues -- 0.93050 0.93127 0.93609 0.93693 0.94398 Alpha virt. eigenvalues -- 0.95272 0.95646 0.96069 0.96849 0.97596 Alpha virt. eigenvalues -- 0.98585 0.99040 0.99644 1.00477 1.01072 Alpha virt. eigenvalues -- 1.01891 1.02585 1.03187 1.03413 1.04347 Alpha virt. eigenvalues -- 1.04999 1.05595 1.06216 1.06802 1.07005 Alpha virt. eigenvalues -- 1.07890 1.08744 1.08990 1.09582 1.09811 Alpha virt. eigenvalues -- 1.10154 1.11403 1.12253 1.12612 1.13400 Alpha virt. eigenvalues -- 1.14017 1.14722 1.15752 1.16115 1.16940 Alpha virt. eigenvalues -- 1.17548 1.17913 1.19188 1.19647 1.20722 Alpha virt. eigenvalues -- 1.21143 1.21650 1.23009 1.23532 1.24379 Alpha virt. eigenvalues -- 1.24528 1.25808 1.26222 1.26852 1.27394 Alpha virt. eigenvalues -- 1.27580 1.28380 1.30124 1.30578 1.31203 Alpha virt. eigenvalues -- 1.32254 1.33240 1.33301 1.34336 1.34736 Alpha virt. eigenvalues -- 1.35383 1.35848 1.36940 1.37586 1.38040 Alpha virt. eigenvalues -- 1.39245 1.39588 1.40630 1.40754 1.41152 Alpha virt. eigenvalues -- 1.41880 1.43075 1.43574 1.44459 1.44948 Alpha virt. eigenvalues -- 1.46383 1.47020 1.47603 1.48710 1.49515 Alpha virt. eigenvalues -- 1.50947 1.51338 1.51889 1.52489 1.52879 Alpha virt. eigenvalues -- 1.53910 1.54371 1.55166 1.55775 1.56987 Alpha virt. eigenvalues -- 1.57349 1.58046 1.58265 1.58423 1.60294 Alpha virt. eigenvalues -- 1.60580 1.61614 1.61898 1.62607 1.63379 Alpha virt. eigenvalues -- 1.63985 1.64185 1.64729 1.65915 1.66502 Alpha virt. eigenvalues -- 1.67043 1.67803 1.68039 1.68583 1.69311 Alpha virt. eigenvalues -- 1.69754 1.70626 1.71712 1.72175 1.73152 Alpha virt. eigenvalues -- 1.73713 1.74287 1.75277 1.75817 1.76235 Alpha virt. eigenvalues -- 1.77191 1.78111 1.78908 1.79756 1.80039 Alpha virt. eigenvalues -- 1.80549 1.82225 1.82688 1.82837 1.84078 Alpha virt. eigenvalues -- 1.84716 1.85575 1.85971 1.86914 1.87850 Alpha virt. eigenvalues -- 1.88973 1.89988 1.90870 1.91653 1.92652 Alpha virt. eigenvalues -- 1.93321 1.94421 1.94622 1.96084 1.97047 Alpha virt. eigenvalues -- 1.97672 1.97953 1.99721 2.00302 2.00893 Alpha virt. eigenvalues -- 2.01936 2.02430 2.03843 2.04976 2.05553 Alpha virt. eigenvalues -- 2.05883 2.07989 2.08864 2.08884 2.09449 Alpha virt. eigenvalues -- 2.11995 2.12162 2.12902 2.13623 2.14700 Alpha virt. eigenvalues -- 2.14972 2.16502 2.17643 2.18539 2.19832 Alpha virt. eigenvalues -- 2.20829 2.21468 2.21983 2.23301 2.24631 Alpha virt. eigenvalues -- 2.25412 2.26553 2.27340 2.28119 2.28969 Alpha virt. eigenvalues -- 2.30695 2.31816 2.33107 2.33233 2.33714 Alpha virt. eigenvalues -- 2.35326 2.35631 2.36741 2.37139 2.38619 Alpha virt. eigenvalues -- 2.40529 2.40910 2.42888 2.45973 2.46643 Alpha virt. eigenvalues -- 2.48942 2.49549 2.51036 2.52628 2.54260 Alpha virt. eigenvalues -- 2.55951 2.57492 2.58439 2.58983 2.61726 Alpha virt. eigenvalues -- 2.64468 2.65555 2.68666 2.69820 2.70873 Alpha virt. eigenvalues -- 2.71741 2.74380 2.74643 2.76757 2.79170 Alpha virt. eigenvalues -- 2.80449 2.81699 2.83761 2.88218 2.90122 Alpha virt. eigenvalues -- 2.91746 2.93633 2.94570 2.96533 2.98419 Alpha virt. eigenvalues -- 2.99342 3.00127 3.04305 3.05565 3.07422 Alpha virt. eigenvalues -- 3.08655 3.11131 3.16342 3.17741 3.20090 Alpha virt. eigenvalues -- 3.23109 3.24378 3.26313 3.27354 3.29656 Alpha virt. eigenvalues -- 3.30566 3.32387 3.34118 3.34564 3.35752 Alpha virt. eigenvalues -- 3.37660 3.39565 3.40424 3.42697 3.43235 Alpha virt. eigenvalues -- 3.44584 3.45487 3.46219 3.47892 3.49372 Alpha virt. eigenvalues -- 3.50355 3.51159 3.51787 3.52617 3.54021 Alpha virt. eigenvalues -- 3.55160 3.55940 3.57247 3.58172 3.59051 Alpha virt. eigenvalues -- 3.59323 3.60581 3.61389 3.62895 3.63904 Alpha virt. eigenvalues -- 3.64901 3.65871 3.66348 3.67365 3.68351 Alpha virt. eigenvalues -- 3.69683 3.70856 3.71215 3.71410 3.72616 Alpha virt. eigenvalues -- 3.74815 3.75160 3.75776 3.78121 3.79448 Alpha virt. eigenvalues -- 3.80008 3.82049 3.83268 3.83874 3.85770 Alpha virt. eigenvalues -- 3.86630 3.87822 3.89029 3.89934 3.90121 Alpha virt. eigenvalues -- 3.91049 3.92547 3.93392 3.93838 3.94971 Alpha virt. eigenvalues -- 3.95328 3.96933 3.98131 4.00227 4.01054 Alpha virt. eigenvalues -- 4.01453 4.02730 4.03973 4.05359 4.06896 Alpha virt. eigenvalues -- 4.06938 4.08788 4.10620 4.10936 4.12831 Alpha virt. eigenvalues -- 4.14415 4.14797 4.16239 4.18025 4.19322 Alpha virt. eigenvalues -- 4.20560 4.20910 4.23074 4.24632 4.26049 Alpha virt. eigenvalues -- 4.26441 4.27507 4.29617 4.30827 4.35091 Alpha virt. eigenvalues -- 4.35154 4.38438 4.39066 4.40154 4.41696 Alpha virt. eigenvalues -- 4.42591 4.44497 4.46101 4.47772 4.48035 Alpha virt. eigenvalues -- 4.49486 4.50160 4.51020 4.52022 4.52303 Alpha virt. eigenvalues -- 4.53576 4.56309 4.57249 4.58470 4.59951 Alpha virt. eigenvalues -- 4.61148 4.61575 4.62712 4.64186 4.66011 Alpha virt. eigenvalues -- 4.67468 4.67860 4.68248 4.70908 4.72021 Alpha virt. eigenvalues -- 4.72514 4.76083 4.76219 4.77455 4.78699 Alpha virt. eigenvalues -- 4.79867 4.81598 4.83070 4.83512 4.85018 Alpha virt. eigenvalues -- 4.86600 4.87929 4.88650 4.90060 4.91365 Alpha virt. eigenvalues -- 4.92422 4.95530 4.98440 4.99680 5.00557 Alpha virt. eigenvalues -- 5.01299 5.02762 5.04620 5.06681 5.08091 Alpha virt. eigenvalues -- 5.08906 5.09666 5.11983 5.13303 5.14857 Alpha virt. eigenvalues -- 5.16197 5.17254 5.18012 5.20880 5.21646 Alpha virt. eigenvalues -- 5.23329 5.23831 5.25546 5.26961 5.28573 Alpha virt. eigenvalues -- 5.29220 5.29948 5.31965 5.34070 5.35499 Alpha virt. eigenvalues -- 5.36457 5.38838 5.39054 5.42315 5.43923 Alpha virt. eigenvalues -- 5.46004 5.48045 5.48732 5.50458 5.51817 Alpha virt. eigenvalues -- 5.52623 5.55376 5.57597 5.58823 5.59842 Alpha virt. eigenvalues -- 5.65679 5.66853 5.69148 5.74765 5.79471 Alpha virt. eigenvalues -- 5.80854 5.83649 5.84486 5.85712 5.88038 Alpha virt. eigenvalues -- 5.90046 5.91972 5.93551 5.94069 5.97543 Alpha virt. eigenvalues -- 5.99085 6.01794 6.02223 6.05254 6.06380 Alpha virt. eigenvalues -- 6.09449 6.10881 6.24877 6.28071 6.30650 Alpha virt. eigenvalues -- 6.32864 6.38879 6.41567 6.47644 6.51867 Alpha virt. eigenvalues -- 6.53502 6.55636 6.56377 6.57874 6.62523 Alpha virt. eigenvalues -- 6.64511 6.65495 6.66678 6.69135 6.69347 Alpha virt. eigenvalues -- 6.72347 6.73903 6.77111 6.82195 6.84077 Alpha virt. eigenvalues -- 6.85401 6.90256 6.97998 6.99768 7.03076 Alpha virt. eigenvalues -- 7.05771 7.13045 7.15832 7.17716 7.18955 Alpha virt. eigenvalues -- 7.23226 7.30960 7.32606 7.39917 7.48540 Alpha virt. eigenvalues -- 7.50192 7.58837 7.81759 7.88389 7.97755 Alpha virt. eigenvalues -- 8.23109 8.37009 13.52731 15.36019 16.29790 Alpha virt. eigenvalues -- 17.33715 17.46220 17.56208 17.92679 18.46589 Alpha virt. eigenvalues -- 19.73300 Beta occ. eigenvalues -- -19.35309 -19.30018 -19.26296 -10.36740 -10.35418 Beta occ. eigenvalues -- -10.29789 -10.29092 -10.28907 -10.28056 -1.25391 Beta occ. eigenvalues -- -1.13184 -0.96481 -0.88575 -0.84827 -0.80086 Beta occ. eigenvalues -- -0.79757 -0.71793 -0.65915 -0.59551 -0.58103 Beta occ. eigenvalues -- -0.57880 -0.55747 -0.53663 -0.52475 -0.51056 Beta occ. eigenvalues -- -0.49733 -0.48493 -0.47758 -0.46809 -0.46316 Beta occ. eigenvalues -- -0.45331 -0.43173 -0.42011 -0.41253 -0.37176 Beta occ. eigenvalues -- -0.34028 Beta virt. eigenvalues -- -0.02717 0.02722 0.03370 0.03645 0.04258 Beta virt. eigenvalues -- 0.05018 0.05179 0.05840 0.05950 0.06863 Beta virt. eigenvalues -- 0.07399 0.07667 0.08241 0.09264 0.10089 Beta virt. eigenvalues -- 0.10538 0.11089 0.11437 0.11555 0.11951 Beta virt. eigenvalues -- 0.12497 0.12964 0.13474 0.13577 0.14153 Beta virt. eigenvalues -- 0.14514 0.14638 0.14994 0.15516 0.15720 Beta virt. eigenvalues -- 0.16707 0.16958 0.17577 0.17985 0.18355 Beta virt. eigenvalues -- 0.18543 0.19428 0.20170 0.20527 0.20852 Beta virt. eigenvalues -- 0.21768 0.22511 0.22781 0.22985 0.23245 Beta virt. eigenvalues -- 0.23767 0.24527 0.25176 0.25307 0.25894 Beta virt. eigenvalues -- 0.26682 0.26781 0.27368 0.28077 0.28707 Beta virt. eigenvalues -- 0.28832 0.29325 0.29472 0.29648 0.29983 Beta virt. eigenvalues -- 0.30840 0.31210 0.31930 0.32081 0.32774 Beta virt. eigenvalues -- 0.33322 0.33501 0.34060 0.34308 0.35009 Beta virt. eigenvalues -- 0.35552 0.35892 0.36317 0.36554 0.36937 Beta virt. eigenvalues -- 0.37643 0.37984 0.38245 0.39047 0.39435 Beta virt. eigenvalues -- 0.39978 0.40260 0.41243 0.41481 0.41603 Beta virt. eigenvalues -- 0.41833 0.42469 0.42843 0.43158 0.43431 Beta virt. eigenvalues -- 0.43860 0.44227 0.44703 0.45058 0.45241 Beta virt. eigenvalues -- 0.46252 0.46736 0.47521 0.48026 0.48330 Beta virt. eigenvalues -- 0.48913 0.49430 0.49837 0.50087 0.50606 Beta virt. eigenvalues -- 0.50916 0.51097 0.51805 0.52107 0.52709 Beta virt. eigenvalues -- 0.53265 0.53587 0.54594 0.54624 0.55381 Beta virt. eigenvalues -- 0.56029 0.56531 0.56778 0.57546 0.57837 Beta virt. eigenvalues -- 0.58942 0.59357 0.59929 0.60177 0.60748 Beta virt. eigenvalues -- 0.61915 0.62356 0.62478 0.62806 0.63598 Beta virt. eigenvalues -- 0.63864 0.65216 0.65756 0.67273 0.67938 Beta virt. eigenvalues -- 0.68181 0.69323 0.69393 0.69747 0.70156 Beta virt. eigenvalues -- 0.70613 0.71482 0.72397 0.73223 0.73729 Beta virt. eigenvalues -- 0.74273 0.75225 0.75495 0.76340 0.77076 Beta virt. eigenvalues -- 0.77436 0.78206 0.78683 0.79918 0.80383 Beta virt. eigenvalues -- 0.80564 0.81461 0.81620 0.82630 0.83142 Beta virt. eigenvalues -- 0.83763 0.84460 0.85177 0.85896 0.86636 Beta virt. eigenvalues -- 0.86889 0.87038 0.87906 0.88396 0.89035 Beta virt. eigenvalues -- 0.89214 0.89660 0.91045 0.91379 0.92101 Beta virt. eigenvalues -- 0.92488 0.93117 0.93179 0.93707 0.93854 Beta virt. eigenvalues -- 0.94471 0.95368 0.95757 0.96183 0.96901 Beta virt. eigenvalues -- 0.97703 0.98660 0.99096 0.99704 1.00573 Beta virt. eigenvalues -- 1.01105 1.01973 1.02682 1.03208 1.03556 Beta virt. eigenvalues -- 1.04438 1.05083 1.05639 1.06348 1.06851 Beta virt. eigenvalues -- 1.07061 1.07942 1.08832 1.09037 1.09603 Beta virt. eigenvalues -- 1.09854 1.10237 1.11456 1.12293 1.12634 Beta virt. eigenvalues -- 1.13444 1.14078 1.14729 1.15765 1.16150 Beta virt. eigenvalues -- 1.16962 1.17551 1.17974 1.19257 1.19668 Beta virt. eigenvalues -- 1.20779 1.21193 1.21740 1.23060 1.23546 Beta virt. eigenvalues -- 1.24411 1.24608 1.25831 1.26281 1.26876 Beta virt. eigenvalues -- 1.27440 1.27600 1.28436 1.30183 1.30624 Beta virt. eigenvalues -- 1.31257 1.32291 1.33279 1.33345 1.34374 Beta virt. eigenvalues -- 1.34780 1.35406 1.35894 1.36989 1.37645 Beta virt. eigenvalues -- 1.38077 1.39292 1.39632 1.40693 1.40916 Beta virt. eigenvalues -- 1.41213 1.42022 1.43374 1.43707 1.44526 Beta virt. eigenvalues -- 1.45225 1.46537 1.47049 1.47707 1.48782 Beta virt. eigenvalues -- 1.49726 1.51052 1.51367 1.51942 1.52628 Beta virt. eigenvalues -- 1.53000 1.53977 1.54428 1.55204 1.55826 Beta virt. eigenvalues -- 1.57020 1.57429 1.58082 1.58284 1.58506 Beta virt. eigenvalues -- 1.60308 1.60613 1.61663 1.61942 1.62705 Beta virt. eigenvalues -- 1.63466 1.64031 1.64268 1.64774 1.65943 Beta virt. eigenvalues -- 1.66557 1.67080 1.67828 1.68138 1.68680 Beta virt. eigenvalues -- 1.69335 1.69771 1.70674 1.71745 1.72305 Beta virt. eigenvalues -- 1.73205 1.73813 1.74364 1.75316 1.75962 Beta virt. eigenvalues -- 1.76293 1.77303 1.78156 1.78957 1.79895 Beta virt. eigenvalues -- 1.80135 1.80588 1.82292 1.82756 1.82997 Beta virt. eigenvalues -- 1.84179 1.84762 1.85667 1.86010 1.86997 Beta virt. eigenvalues -- 1.87884 1.89135 1.90106 1.90903 1.91695 Beta virt. eigenvalues -- 1.92703 1.93411 1.94529 1.94715 1.96143 Beta virt. eigenvalues -- 1.97144 1.97789 1.98172 1.99920 2.00443 Beta virt. eigenvalues -- 2.01016 2.02081 2.02681 2.03983 2.05156 Beta virt. eigenvalues -- 2.05737 2.06082 2.08187 2.08955 2.08998 Beta virt. eigenvalues -- 2.09854 2.12116 2.12404 2.13099 2.13780 Beta virt. eigenvalues -- 2.15073 2.15535 2.16741 2.17719 2.18713 Beta virt. eigenvalues -- 2.20537 2.21120 2.21712 2.22217 2.23832 Beta virt. eigenvalues -- 2.24818 2.25949 2.26782 2.27575 2.28369 Beta virt. eigenvalues -- 2.29670 2.30833 2.32140 2.33232 2.33498 Beta virt. eigenvalues -- 2.34347 2.35426 2.35884 2.36883 2.37493 Beta virt. eigenvalues -- 2.38815 2.40903 2.41141 2.43164 2.46507 Beta virt. eigenvalues -- 2.46849 2.49156 2.49726 2.51111 2.52813 Beta virt. eigenvalues -- 2.54423 2.56251 2.57792 2.58751 2.59366 Beta virt. eigenvalues -- 2.61940 2.64965 2.66019 2.68897 2.70228 Beta virt. eigenvalues -- 2.71075 2.71964 2.74528 2.75000 2.76940 Beta virt. eigenvalues -- 2.79275 2.80658 2.81919 2.84065 2.88400 Beta virt. eigenvalues -- 2.90200 2.91937 2.93861 2.94704 2.96603 Beta virt. eigenvalues -- 2.98578 2.99614 3.00290 3.04560 3.05849 Beta virt. eigenvalues -- 3.07686 3.08873 3.11497 3.16518 3.17952 Beta virt. eigenvalues -- 3.20222 3.23198 3.25225 3.26665 3.27417 Beta virt. eigenvalues -- 3.29841 3.31163 3.32472 3.34219 3.34638 Beta virt. eigenvalues -- 3.36103 3.37814 3.39747 3.40680 3.42883 Beta virt. eigenvalues -- 3.43256 3.44680 3.45542 3.46354 3.47995 Beta virt. eigenvalues -- 3.49417 3.50491 3.51244 3.51853 3.52701 Beta virt. eigenvalues -- 3.54053 3.55233 3.56093 3.57276 3.58210 Beta virt. eigenvalues -- 3.59075 3.59370 3.60677 3.61443 3.62968 Beta virt. eigenvalues -- 3.63958 3.64930 3.65902 3.66430 3.67468 Beta virt. eigenvalues -- 3.68391 3.69700 3.70906 3.71268 3.71447 Beta virt. eigenvalues -- 3.72683 3.74835 3.75216 3.75844 3.78168 Beta virt. eigenvalues -- 3.79490 3.80052 3.82097 3.83329 3.83909 Beta virt. eigenvalues -- 3.85809 3.86688 3.87881 3.89076 3.89985 Beta virt. eigenvalues -- 3.90154 3.91102 3.92573 3.93434 3.93911 Beta virt. eigenvalues -- 3.95029 3.95392 3.96988 3.98176 4.00310 Beta virt. eigenvalues -- 4.01135 4.01521 4.02785 4.04013 4.05471 Beta virt. eigenvalues -- 4.06962 4.06970 4.08914 4.10659 4.11072 Beta virt. eigenvalues -- 4.12935 4.14501 4.14876 4.16350 4.18199 Beta virt. eigenvalues -- 4.19362 4.20733 4.20966 4.23273 4.24679 Beta virt. eigenvalues -- 4.26273 4.26489 4.27548 4.29641 4.30901 Beta virt. eigenvalues -- 4.35143 4.35238 4.38605 4.39132 4.40199 Beta virt. eigenvalues -- 4.41739 4.42664 4.44577 4.46296 4.48002 Beta virt. eigenvalues -- 4.48372 4.49546 4.50334 4.51048 4.52079 Beta virt. eigenvalues -- 4.52686 4.53923 4.56390 4.57705 4.58705 Beta virt. eigenvalues -- 4.60422 4.61210 4.61717 4.63155 4.64583 Beta virt. eigenvalues -- 4.66299 4.67887 4.68143 4.69217 4.70984 Beta virt. eigenvalues -- 4.72076 4.73171 4.76223 4.76259 4.77581 Beta virt. eigenvalues -- 4.78786 4.80103 4.81827 4.83159 4.83825 Beta virt. eigenvalues -- 4.85201 4.86904 4.88402 4.88775 4.90151 Beta virt. eigenvalues -- 4.91426 4.92500 4.95673 4.98569 4.99719 Beta virt. eigenvalues -- 5.00691 5.01343 5.02804 5.04706 5.06827 Beta virt. eigenvalues -- 5.08151 5.08984 5.09732 5.12226 5.13449 Beta virt. eigenvalues -- 5.14896 5.16283 5.17308 5.18027 5.20922 Beta virt. eigenvalues -- 5.21695 5.23380 5.23937 5.25694 5.26995 Beta virt. eigenvalues -- 5.28626 5.29293 5.29980 5.31987 5.34090 Beta virt. eigenvalues -- 5.35523 5.36500 5.38867 5.39070 5.42378 Beta virt. eigenvalues -- 5.43958 5.46020 5.48095 5.48812 5.50519 Beta virt. eigenvalues -- 5.51873 5.52645 5.55412 5.57655 5.58838 Beta virt. eigenvalues -- 5.59912 5.65755 5.66916 5.69259 5.75625 Beta virt. eigenvalues -- 5.79525 5.81036 5.83758 5.84950 5.85752 Beta virt. eigenvalues -- 5.88070 5.90101 5.92190 5.93743 5.94235 Beta virt. eigenvalues -- 5.97735 5.99181 6.02259 6.02664 6.06129 Beta virt. eigenvalues -- 6.07451 6.10075 6.11606 6.26308 6.31389 Beta virt. eigenvalues -- 6.33029 6.35477 6.39955 6.41739 6.47791 Beta virt. eigenvalues -- 6.53077 6.54502 6.55952 6.58063 6.59088 Beta virt. eigenvalues -- 6.63606 6.65533 6.66317 6.67906 6.69509 Beta virt. eigenvalues -- 6.69805 6.73615 6.74805 6.77818 6.84404 Beta virt. eigenvalues -- 6.87707 6.89827 6.91666 6.99186 7.02625 Beta virt. eigenvalues -- 7.04241 7.07402 7.13194 7.18270 7.19503 Beta virt. eigenvalues -- 7.20287 7.24393 7.31164 7.35429 7.41501 Beta virt. eigenvalues -- 7.49666 7.52045 7.59034 7.82889 7.88430 Beta virt. eigenvalues -- 7.98962 8.23123 8.38006 13.55567 15.37420 Beta virt. eigenvalues -- 16.29793 17.33719 17.46208 17.56226 17.92694 Beta virt. eigenvalues -- 18.46605 19.73321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.433106 0.522622 0.010587 -0.024921 -0.129804 -0.015775 2 C 0.522622 6.848593 0.487928 0.277104 -0.576776 -0.164515 3 H 0.010587 0.487928 0.381957 -0.014137 -0.115734 -0.048351 4 H -0.024921 0.277104 -0.014137 0.362792 0.055744 0.004506 5 C -0.129804 -0.576776 -0.115734 0.055744 7.132391 -0.580845 6 C -0.015775 -0.164515 -0.048351 0.004506 -0.580845 6.567929 7 H -0.000471 0.008557 0.002798 0.001732 -0.258457 0.470661 8 H -0.007867 -0.077480 -0.030769 0.012425 0.010316 0.237776 9 C 0.002765 -0.017702 0.008172 -0.010488 0.043169 0.012470 10 H -0.000840 -0.008387 -0.000245 0.004618 0.045327 -0.087318 11 C 0.000731 0.006061 0.000645 -0.001106 0.005545 0.030026 12 H 0.000076 0.000959 -0.000014 -0.000292 -0.006092 -0.007359 13 H -0.000022 0.001259 0.000266 0.000027 -0.010603 0.005246 14 H 0.000294 0.003665 0.000327 -0.000086 0.010456 -0.014646 15 C -0.009859 0.032486 0.023752 -0.016093 -0.675950 -0.056465 16 H -0.013743 -0.048753 -0.002854 -0.000299 -0.117592 0.019724 17 H -0.003027 -0.022440 -0.002063 0.003479 -0.020138 0.034669 18 H 0.002409 0.027817 0.002189 -0.002420 -0.019012 -0.071575 19 O 0.015112 0.064040 0.009013 -0.004558 -0.444600 0.172452 20 O 0.008116 0.036941 0.009423 -0.005280 -0.095493 0.021759 21 O -0.001621 -0.011369 -0.003394 0.014215 -0.030024 0.011502 22 H 0.001023 0.007677 0.001679 -0.004438 0.009615 0.028104 7 8 9 10 11 12 1 H -0.000471 -0.007867 0.002765 -0.000840 0.000731 0.000076 2 C 0.008557 -0.077480 -0.017702 -0.008387 0.006061 0.000959 3 H 0.002798 -0.030769 0.008172 -0.000245 0.000645 -0.000014 4 H 0.001732 0.012425 -0.010488 0.004618 -0.001106 -0.000292 5 C -0.258457 0.010316 0.043169 0.045327 0.005545 -0.006092 6 C 0.470661 0.237776 0.012470 -0.087318 0.030026 -0.007359 7 H 0.615688 -0.056602 -0.010997 0.022827 -0.007522 -0.009196 8 H -0.056602 0.699165 -0.037883 0.022426 -0.048882 -0.013809 9 C -0.010997 -0.037883 5.553243 0.418097 -0.267980 -0.008905 10 H 0.022827 0.022426 0.418097 0.520506 -0.153800 -0.017349 11 C -0.007522 -0.048882 -0.267980 -0.153800 6.401764 0.414007 12 H -0.009196 -0.013809 -0.008905 -0.017349 0.414007 0.359828 13 H 0.001236 -0.006936 -0.031377 -0.014212 0.442567 0.001652 14 H -0.003502 -0.019010 -0.047115 -0.004042 0.407279 0.009048 15 C -0.035787 -0.018023 0.007521 -0.020802 -0.006111 0.004124 16 H -0.001669 0.002249 0.001416 0.003781 -0.001719 -0.000204 17 H 0.001057 0.009828 -0.013420 -0.018210 0.000595 0.000203 18 H -0.027267 -0.003807 0.004308 -0.004028 0.002636 0.001629 19 O 0.017547 0.007954 -0.016542 -0.000239 -0.001014 0.000235 20 O 0.012480 -0.060404 -0.000934 -0.002381 -0.000188 0.001075 21 O -0.000824 0.005802 -0.225590 -0.022191 0.010994 0.001634 22 H 0.000684 -0.012420 -0.022840 -0.023894 0.040729 0.000778 13 14 15 16 17 18 1 H -0.000022 0.000294 -0.009859 -0.013743 -0.003027 0.002409 2 C 0.001259 0.003665 0.032486 -0.048753 -0.022440 0.027817 3 H 0.000266 0.000327 0.023752 -0.002854 -0.002063 0.002189 4 H 0.000027 -0.000086 -0.016093 -0.000299 0.003479 -0.002420 5 C -0.010603 0.010456 -0.675950 -0.117592 -0.020138 -0.019012 6 C 0.005246 -0.014646 -0.056465 0.019724 0.034669 -0.071575 7 H 0.001236 -0.003502 -0.035787 -0.001669 0.001057 -0.027267 8 H -0.006936 -0.019010 -0.018023 0.002249 0.009828 -0.003807 9 C -0.031377 -0.047115 0.007521 0.001416 -0.013420 0.004308 10 H -0.014212 -0.004042 -0.020802 0.003781 -0.018210 -0.004028 11 C 0.442567 0.407279 -0.006111 -0.001719 0.000595 0.002636 12 H 0.001652 0.009048 0.004124 -0.000204 0.000203 0.001629 13 H 0.386785 -0.009002 0.001827 0.000019 0.000220 -0.000201 14 H -0.009002 0.378306 -0.002125 -0.000186 -0.000939 0.000263 15 C 0.001827 -0.002125 6.777338 0.528172 0.323873 0.404331 16 H 0.000019 -0.000186 0.528172 0.454043 -0.012479 -0.006754 17 H 0.000220 -0.000939 0.323873 -0.012479 0.389444 -0.022736 18 H -0.000201 0.000263 0.404331 -0.006754 -0.022736 0.409397 19 O 0.000012 0.000009 0.008260 0.020858 -0.004022 0.023397 20 O 0.000292 0.000343 0.007864 -0.002787 -0.000215 -0.005598 21 O -0.026948 0.015580 0.002110 0.001212 0.000503 0.000377 22 H 0.008819 0.007584 0.002196 -0.000291 0.000287 0.000688 19 20 21 22 1 H 0.015112 0.008116 -0.001621 0.001023 2 C 0.064040 0.036941 -0.011369 0.007677 3 H 0.009013 0.009423 -0.003394 0.001679 4 H -0.004558 -0.005280 0.014215 -0.004438 5 C -0.444600 -0.095493 -0.030024 0.009615 6 C 0.172452 0.021759 0.011502 0.028104 7 H 0.017547 0.012480 -0.000824 0.000684 8 H 0.007954 -0.060404 0.005802 -0.012420 9 C -0.016542 -0.000934 -0.225590 -0.022840 10 H -0.000239 -0.002381 -0.022191 -0.023894 11 C -0.001014 -0.000188 0.010994 0.040729 12 H 0.000235 0.001075 0.001634 0.000778 13 H 0.000012 0.000292 -0.026948 0.008819 14 H 0.000009 0.000343 0.015580 0.007584 15 C 0.008260 0.007864 0.002110 0.002196 16 H 0.020858 -0.002787 0.001212 -0.000291 17 H -0.004022 -0.000215 0.000503 0.000287 18 H 0.023397 -0.005598 0.000377 0.000688 19 O 8.707245 -0.248196 -0.000348 -0.000427 20 O -0.248196 8.729041 0.000862 -0.000029 21 O -0.000348 0.000862 8.780099 0.179249 22 H -0.000427 -0.000029 0.179249 0.666176 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.007438 -0.004481 0.004579 -0.005685 -0.006274 0.002882 2 C -0.004481 -0.024339 -0.008374 0.010541 0.023954 0.017976 3 H 0.004579 -0.008374 0.001347 -0.002127 0.003253 0.008000 4 H -0.005685 0.010541 -0.002127 0.001915 0.001616 -0.010005 5 C -0.006274 0.023954 0.003253 0.001616 -0.086403 0.043527 6 C 0.002882 0.017976 0.008000 -0.010005 0.043527 0.050045 7 H -0.000369 0.003431 -0.001223 0.000704 0.004174 -0.027326 8 H -0.002448 0.001598 -0.006181 0.005129 -0.011238 -0.071351 9 C -0.000743 -0.005319 -0.001996 0.002053 -0.017413 0.026670 10 H -0.000471 -0.002116 -0.000843 0.001385 -0.003182 -0.000516 11 C 0.000070 -0.000130 0.000260 -0.000291 -0.000922 0.003519 12 H 0.000026 0.000079 0.000115 -0.000077 0.001448 -0.000654 13 H 0.000013 0.000023 0.000064 -0.000037 -0.000268 -0.001551 14 H 0.000026 -0.000096 0.000099 -0.000062 0.000452 0.001034 15 C 0.004349 0.003410 0.002890 -0.004750 0.010814 -0.007880 16 H 0.000838 0.000999 0.000406 -0.000840 -0.003650 0.002412 17 H 0.000719 0.001635 0.000313 -0.001130 0.002154 -0.003335 18 H -0.000598 -0.000446 -0.000103 0.000578 0.000295 -0.005077 19 O 0.006481 -0.013260 0.003024 -0.002368 -0.004940 -0.031573 20 O -0.007126 -0.006852 -0.007424 0.002897 0.036271 0.014070 21 O -0.000088 0.000226 -0.000115 0.000280 0.000558 -0.001939 22 H -0.000112 -0.000519 -0.000403 0.000394 -0.000289 0.000848 7 8 9 10 11 12 1 H -0.000369 -0.002448 -0.000743 -0.000471 0.000070 0.000026 2 C 0.003431 0.001598 -0.005319 -0.002116 -0.000130 0.000079 3 H -0.001223 -0.006181 -0.001996 -0.000843 0.000260 0.000115 4 H 0.000704 0.005129 0.002053 0.001385 -0.000291 -0.000077 5 C 0.004174 -0.011238 -0.017413 -0.003182 -0.000922 0.001448 6 C -0.027326 -0.071351 0.026670 -0.000516 0.003519 -0.000654 7 H 0.006374 0.019404 -0.001306 0.005903 -0.002640 -0.002899 8 H 0.019404 0.078865 -0.012343 0.007005 -0.007699 -0.003599 9 C -0.001306 -0.012343 0.011981 -0.010906 0.005216 0.002293 10 H 0.005903 0.007005 -0.010906 0.007184 -0.003305 -0.001000 11 C -0.002640 -0.007699 0.005216 -0.003305 0.004665 0.001106 12 H -0.002899 -0.003599 0.002293 -0.001000 0.001106 0.002535 13 H -0.001222 -0.002493 0.002150 -0.001740 0.000219 0.001733 14 H 0.000082 0.000094 -0.000722 0.000112 -0.000116 -0.000514 15 C -0.005835 -0.001305 -0.000573 -0.000843 0.000617 -0.000199 16 H -0.000361 -0.000458 0.000066 -0.000247 0.000017 0.000002 17 H -0.000880 0.000011 0.000355 0.000390 0.000109 -0.000085 18 H 0.003449 0.001717 -0.001678 0.001082 -0.000286 -0.000080 19 O 0.009687 0.017268 0.001469 0.001638 -0.000347 -0.000541 20 O -0.011880 -0.018090 0.000564 -0.000277 0.000725 0.000303 21 O 0.000236 0.001151 -0.000250 0.000694 -0.000448 -0.000206 22 H 0.000141 0.000184 -0.000370 -0.000013 0.000105 -0.000013 13 14 15 16 17 18 1 H 0.000013 0.000026 0.004349 0.000838 0.000719 -0.000598 2 C 0.000023 -0.000096 0.003410 0.000999 0.001635 -0.000446 3 H 0.000064 0.000099 0.002890 0.000406 0.000313 -0.000103 4 H -0.000037 -0.000062 -0.004750 -0.000840 -0.001130 0.000578 5 C -0.000268 0.000452 0.010814 -0.003650 0.002154 0.000295 6 C -0.001551 0.001034 -0.007880 0.002412 -0.003335 -0.005077 7 H -0.001222 0.000082 -0.005835 -0.000361 -0.000880 0.003449 8 H -0.002493 0.000094 -0.001305 -0.000458 0.000011 0.001717 9 C 0.002150 -0.000722 -0.000573 0.000066 0.000355 -0.001678 10 H -0.001740 0.000112 -0.000843 -0.000247 0.000390 0.001082 11 C 0.000219 -0.000116 0.000617 0.000017 0.000109 -0.000286 12 H 0.001733 -0.000514 -0.000199 0.000002 -0.000085 -0.000080 13 H 0.004612 -0.001009 -0.000114 -0.000013 -0.000052 -0.000022 14 H -0.001009 0.000334 0.000163 0.000008 0.000044 -0.000037 15 C -0.000114 0.000163 0.004818 0.000794 -0.002441 0.000019 16 H -0.000013 0.000008 0.000794 0.001876 0.000845 -0.003487 17 H -0.000052 0.000044 -0.002441 0.000845 -0.003498 0.003698 18 H -0.000022 -0.000037 0.000019 -0.003487 0.003698 0.000770 19 O -0.000098 -0.000119 0.007147 0.000797 0.001292 0.000243 20 O 0.000068 0.000160 -0.001149 0.000216 -0.000133 -0.000355 21 O -0.000402 0.000008 -0.000196 -0.000059 0.000056 0.000083 22 H 0.000007 0.000033 -0.000023 -0.000013 0.000003 0.000042 19 20 21 22 1 H 0.006481 -0.007126 -0.000088 -0.000112 2 C -0.013260 -0.006852 0.000226 -0.000519 3 H 0.003024 -0.007424 -0.000115 -0.000403 4 H -0.002368 0.002897 0.000280 0.000394 5 C -0.004940 0.036271 0.000558 -0.000289 6 C -0.031573 0.014070 -0.001939 0.000848 7 H 0.009687 -0.011880 0.000236 0.000141 8 H 0.017268 -0.018090 0.001151 0.000184 9 C 0.001469 0.000564 -0.000250 -0.000370 10 H 0.001638 -0.000277 0.000694 -0.000013 11 C -0.000347 0.000725 -0.000448 0.000105 12 H -0.000541 0.000303 -0.000206 -0.000013 13 H -0.000098 0.000068 -0.000402 0.000007 14 H -0.000119 0.000160 0.000008 0.000033 15 C 0.007147 -0.001149 -0.000196 -0.000023 16 H 0.000797 0.000216 -0.000059 -0.000013 17 H 0.001292 -0.000133 0.000056 0.000003 18 H 0.000243 -0.000355 0.000083 0.000042 19 O 0.464357 -0.165588 0.000015 0.000056 20 O -0.165588 0.871005 -0.000111 0.000014 21 O 0.000015 -0.000111 0.000382 0.000043 22 H 0.000056 0.000014 0.000043 -0.000139 Mulliken charges and spin densities: 1 2 1 H 0.211111 -0.000974 2 C -1.398284 -0.002059 3 H 0.278825 -0.004438 4 H 0.347474 0.000122 5 C 1.768557 -0.006063 6 C -0.569976 0.009777 7 H 0.257027 -0.002359 8 H 0.385952 -0.004779 9 C 0.660614 -0.000803 10 H 0.340357 -0.000066 11 C -1.275256 0.000446 12 H 0.267971 -0.000226 13 H 0.249074 -0.000133 14 H 0.267502 -0.000026 15 C -1.282636 0.009715 16 H 0.177855 0.000149 17 H 0.355532 0.000070 18 H 0.283958 -0.000193 19 O -0.326186 0.294639 20 O -0.406692 0.707305 21 O -0.701830 -0.000081 22 H 0.109051 -0.000024 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.560874 -0.007348 5 C 1.768557 -0.006063 6 C 0.073003 0.002640 9 C 1.000971 -0.000870 11 C -0.490710 0.000061 15 C -0.465291 0.009741 19 O -0.326186 0.294639 20 O -0.406692 0.707305 21 O -0.592780 -0.000105 Electronic spatial extent (au): = 1442.5901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2786 Y= 0.5567 Z= 0.4058 Tot= 2.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.0188 YY= -59.3693 ZZ= -52.4040 XY= -8.5405 XZ= -1.0861 YZ= 0.5187 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0881 YY= -1.4386 ZZ= 5.5267 XY= -8.5405 XZ= -1.0861 YZ= 0.5187 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0600 YYY= -2.3648 ZZZ= -9.2340 XYY= -2.3765 XXY= 4.6687 XXZ= -1.3267 XZZ= 4.4736 YZZ= -0.9311 YYZ= 2.9672 XYZ= 3.1712 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1171.3482 YYYY= -408.5931 ZZZZ= -286.4668 XXXY= -23.2025 XXXZ= -6.8814 YYYX= 7.0896 YYYZ= 0.4367 ZZZX= -18.5721 ZZZY= -3.5046 XXYY= -279.2056 XXZZ= -228.4413 YYZZ= -116.0465 XXYZ= 2.2998 YYXZ= -0.7245 ZZXY= 6.2443 N-N= 5.010991947833D+02 E-N=-2.082139619353D+03 KE= 4.590010565870D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00022 -1.00248 -0.35771 -0.33439 2 C(13) 0.00226 2.54281 0.90734 0.84819 3 H(1) -0.00012 -0.55340 -0.19747 -0.18459 4 H(1) -0.00040 -1.80483 -0.64401 -0.60203 5 C(13) -0.00883 -9.92397 -3.54112 -3.31028 6 C(13) 0.00255 2.86684 1.02296 0.95627 7 H(1) -0.00027 -1.20393 -0.42959 -0.40159 8 H(1) 0.00007 0.30938 0.11039 0.10320 9 C(13) -0.00086 -0.96594 -0.34467 -0.32220 10 H(1) 0.00015 0.68731 0.24525 0.22926 11 C(13) 0.00065 0.73302 0.26156 0.24451 12 H(1) -0.00001 -0.03534 -0.01261 -0.01179 13 H(1) 0.00004 0.19877 0.07092 0.06630 14 H(1) -0.00001 -0.03733 -0.01332 -0.01245 15 C(13) -0.00105 -1.18034 -0.42118 -0.39372 16 H(1) -0.00012 -0.52037 -0.18568 -0.17358 17 H(1) -0.00049 -2.18675 -0.78029 -0.72942 18 H(1) -0.00007 -0.29105 -0.10385 -0.09708 19 O(17) 0.04006 -24.28484 -8.66543 -8.10055 20 O(17) 0.03887 -23.56057 -8.40700 -7.85896 21 O(17) -0.00003 0.01878 0.00670 0.00626 22 H(1) 0.00000 -0.00263 -0.00094 -0.00088 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005046 0.008697 -0.003652 2 Atom -0.010176 0.000566 0.009610 3 Atom -0.004114 0.002921 0.001194 4 Atom -0.000185 0.002225 -0.002040 5 Atom 0.003588 0.002564 -0.006152 6 Atom 0.015642 -0.005184 -0.010457 7 Atom 0.009423 -0.005731 -0.003692 8 Atom 0.013007 -0.007364 -0.005643 9 Atom 0.003113 -0.001524 -0.001589 10 Atom 0.001984 -0.000824 -0.001161 11 Atom 0.002596 -0.001201 -0.001395 12 Atom 0.001835 -0.001018 -0.000817 13 Atom 0.001288 -0.000623 -0.000665 14 Atom 0.002150 -0.001064 -0.001086 15 Atom -0.001280 0.003272 -0.001992 16 Atom -0.004577 0.005484 -0.000907 17 Atom -0.000411 0.001818 -0.001407 18 Atom -0.001628 -0.000981 0.002609 19 Atom 0.057656 0.284697 -0.342353 20 Atom 0.058570 0.509242 -0.567813 21 Atom 0.001592 -0.000451 -0.001142 22 Atom 0.001712 -0.000781 -0.000931 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000464 -0.000123 -0.004661 2 Atom 0.006786 -0.002512 -0.010952 3 Atom 0.006922 -0.005831 -0.008025 4 Atom 0.004280 -0.001264 -0.001951 5 Atom 0.008958 0.001355 0.000731 6 Atom -0.005905 -0.004923 0.005980 7 Atom -0.002080 0.006626 -0.000775 8 Atom 0.001436 -0.003604 0.000915 9 Atom 0.000953 -0.000013 0.000118 10 Atom 0.001625 0.001214 0.000549 11 Atom -0.000383 0.000490 -0.000049 12 Atom -0.000347 0.000854 -0.000128 13 Atom 0.000232 0.000196 0.000028 14 Atom -0.000322 -0.000252 0.000106 15 Atom 0.004480 0.003764 0.004683 16 Atom 0.001231 0.000914 0.006132 17 Atom 0.002728 0.001488 0.001957 18 Atom 0.002783 0.004222 0.004669 19 Atom -0.934985 0.650724 -0.780176 20 Atom -1.770125 1.201538 -1.396540 21 Atom 0.001713 -0.000472 -0.000285 22 Atom 0.001186 -0.000982 -0.000406 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0052 -2.785 -0.994 -0.929 -0.1907 0.3175 0.9289 1 H(1) Bbb -0.0051 -2.697 -0.962 -0.900 0.9812 0.0315 0.1906 Bcc 0.0103 5.482 1.956 1.829 0.0312 0.9477 -0.3175 Baa -0.0138 -1.857 -0.663 -0.619 0.8464 -0.5115 -0.1482 2 C(13) Bbb -0.0043 -0.583 -0.208 -0.194 0.4905 0.6404 0.5910 Bcc 0.0182 2.440 0.870 0.814 -0.2073 -0.5729 0.7929 Baa -0.0085 -4.553 -1.624 -1.519 0.8951 -0.3911 0.2139 3 H(1) Bbb -0.0060 -3.195 -1.140 -1.066 0.0893 0.6274 0.7736 Bcc 0.0145 7.747 2.764 2.584 0.4368 0.6733 -0.5965 Baa -0.0035 -1.847 -0.659 -0.616 0.7475 -0.6324 -0.2035 4 H(1) Bbb -0.0027 -1.421 -0.507 -0.474 0.3295 0.0868 0.9402 Bcc 0.0061 3.268 1.166 1.090 0.5769 0.7698 -0.2733 Baa -0.0065 -0.876 -0.312 -0.292 -0.4163 0.3425 0.8423 5 C(13) Bbb -0.0056 -0.758 -0.270 -0.253 -0.5476 0.6450 -0.5330 Bcc 0.0122 1.633 0.583 0.545 0.7258 0.6831 0.0810 Baa -0.0144 -1.931 -0.689 -0.644 0.0351 -0.5286 0.8482 6 C(13) Bbb -0.0042 -0.565 -0.202 -0.188 0.3576 0.7992 0.4832 Bcc 0.0186 2.496 0.891 0.832 0.9332 -0.2863 -0.2170 Baa -0.0065 -3.453 -1.232 -1.152 -0.3983 -0.1768 0.9000 7 H(1) Bbb -0.0060 -3.194 -1.140 -1.065 0.0415 0.9768 0.2102 Bcc 0.0125 6.647 2.372 2.217 0.9163 -0.1210 0.3817 Baa -0.0082 -4.357 -1.555 -1.453 -0.1448 0.8457 -0.5137 8 H(1) Bbb -0.0056 -2.981 -1.064 -0.994 0.1216 0.5304 0.8390 Bcc 0.0138 7.338 2.618 2.448 0.9820 0.0590 -0.1797 Baa -0.0018 -0.239 -0.085 -0.080 -0.1647 0.8391 -0.5185 9 C(13) Bbb -0.0015 -0.204 -0.073 -0.068 -0.1022 0.5083 0.8551 Bcc 0.0033 0.443 0.158 0.148 0.9810 0.1938 0.0020 Baa -0.0016 -0.841 -0.300 -0.281 -0.4441 0.3602 0.8204 10 H(1) Bbb -0.0016 -0.835 -0.298 -0.278 -0.2192 0.8441 -0.4893 Bcc 0.0031 1.676 0.598 0.559 0.8687 0.3972 0.2959 Baa -0.0015 -0.195 -0.070 -0.065 -0.1188 0.0140 0.9928 11 C(13) Bbb -0.0012 -0.166 -0.059 -0.055 0.0997 0.9950 -0.0021 Bcc 0.0027 0.362 0.129 0.121 0.9879 -0.0988 0.1196 Baa -0.0011 -0.581 -0.207 -0.194 -0.1418 0.6475 0.7488 12 H(1) Bbb -0.0010 -0.555 -0.198 -0.185 0.2692 0.7532 -0.6002 Bcc 0.0021 1.136 0.405 0.379 0.9526 -0.1165 0.2811 Baa -0.0007 -0.366 -0.131 -0.122 -0.0822 -0.1339 0.9876 13 H(1) Bbb -0.0006 -0.347 -0.124 -0.116 -0.1301 0.9839 0.1226 Bcc 0.0013 0.712 0.254 0.238 0.9881 0.1184 0.0983 Baa -0.0012 -0.631 -0.225 -0.210 -0.0112 -0.6853 0.7282 14 H(1) Bbb -0.0010 -0.544 -0.194 -0.182 0.1275 0.7213 0.6808 Bcc 0.0022 1.175 0.419 0.392 0.9918 -0.1005 -0.0793 Baa -0.0055 -0.735 -0.262 -0.245 -0.5775 -0.1353 0.8051 15 C(13) Bbb -0.0037 -0.500 -0.178 -0.167 -0.6574 0.6618 -0.3603 Bcc 0.0092 1.235 0.441 0.412 0.4841 0.7373 0.4711 Baa -0.0048 -2.582 -0.921 -0.861 0.8262 0.2116 -0.5221 16 H(1) Bbb -0.0045 -2.418 -0.863 -0.807 0.5528 -0.4835 0.6787 Bcc 0.0094 5.000 1.784 1.668 0.1088 0.8494 0.5165 Baa -0.0025 -1.322 -0.472 -0.441 -0.5913 0.0081 0.8064 17 H(1) Bbb -0.0022 -1.156 -0.413 -0.386 -0.6137 0.6442 -0.4565 Bcc 0.0046 2.479 0.884 0.827 0.5232 0.7648 0.3760 Baa -0.0043 -2.280 -0.813 -0.760 -0.6264 -0.4104 0.6628 18 H(1) Bbb -0.0041 -2.188 -0.781 -0.730 -0.6356 0.7610 -0.1295 Bcc 0.0084 4.467 1.594 1.490 0.4512 0.5024 0.7375 Baa -0.8712 63.038 22.494 21.027 -0.0979 0.5012 0.8598 19 O(17) Bbb -0.7635 55.248 19.714 18.429 0.8047 0.5482 -0.2279 Bcc 1.6347 -118.286 -42.208 -39.456 -0.5855 0.6696 -0.4569 Baa -1.5280 110.567 39.453 36.881 0.1789 0.6573 0.7321 20 O(17) Bbb -1.4874 107.626 38.404 35.900 0.7902 0.3474 -0.5049 Bcc 3.0154 -218.193 -77.857 -72.781 -0.5862 0.6688 -0.4572 Baa -0.0014 0.103 0.037 0.034 -0.4842 0.8721 0.0704 21 O(17) Bbb -0.0012 0.088 0.032 0.029 0.1601 0.0093 0.9871 Bcc 0.0026 -0.191 -0.068 -0.064 0.8602 0.4892 -0.1441 Baa -0.0013 -0.677 -0.242 -0.226 -0.0379 0.6919 0.7210 22 H(1) Bbb -0.0012 -0.664 -0.237 -0.222 -0.4602 0.6283 -0.6272 Bcc 0.0025 1.341 0.479 0.447 0.8870 0.3556 -0.2946 --------------------------------------------------------------------------------- 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 -0.003230422 -0.002217295 -0.000248392 2 6 -0.000333420 -0.000739913 -0.001059024 3 1 -0.000665710 0.001657911 -0.003290686 4 1 0.002507160 -0.002408741 -0.001019806 5 6 0.004082041 -0.003378689 -0.000258297 6 6 -0.000123094 0.000733091 -0.000321742 7 1 -0.000314045 0.002716157 0.002475548 8 1 -0.000272183 0.002240182 -0.002522197 9 6 -0.000331991 0.002836445 0.004219946 10 1 0.000528845 -0.002182324 0.002196877 11 6 0.000680520 0.000168949 -0.000056693 12 1 0.000101382 0.002787513 0.003081364 13 1 0.003787560 -0.001423326 0.000303345 14 1 0.000655635 0.002671319 -0.002893697 15 6 -0.000309184 -0.000503063 0.000857745 16 1 -0.003284092 -0.001869776 0.000939922 17 1 0.002204031 -0.002828895 0.000419100 18 1 0.000287267 0.001553130 0.003557624 19 8 -0.003546033 -0.007737196 0.015732553 20 8 -0.004452775 0.014291936 -0.015366003 21 8 0.000122360 -0.011473452 0.004338550 22 1 0.001906149 0.005106037 -0.011086036 ------------------------------------------------------------------- Cartesian Forces: Max 0.015732553 RMS 0.004458359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021390565 RMS 0.003395183 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 0.00257 0.00259 0.00357 0.00411 Eigenvalues --- 0.00421 0.01221 0.03046 0.03467 0.04016 Eigenvalues --- 0.04674 0.04679 0.05515 0.05544 0.05602 Eigenvalues --- 0.05679 0.05718 0.05762 0.06221 0.07221 Eigenvalues --- 0.07346 0.08992 0.12687 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16532 0.16915 Eigenvalues --- 0.17030 0.20323 0.22001 0.25000 0.28452 Eigenvalues --- 0.28656 0.29340 0.29719 0.29785 0.31519 Eigenvalues --- 0.33797 0.33872 0.33910 0.34079 0.34150 Eigenvalues --- 0.34152 0.34200 0.34241 0.34246 0.34320 Eigenvalues --- 0.34338 0.34483 0.40193 0.53062 0.61972 RFO step: Lambda=-3.22302307D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03099321 RMS(Int)= 0.00012915 Iteration 2 RMS(Cart)= 0.00020086 RMS(Int)= 0.00001119 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07075 -0.00388 0.00000 -0.01125 -0.01125 2.05950 R2 2.06764 -0.00367 0.00000 -0.01058 -0.01058 2.05706 R3 2.06523 -0.00358 0.00000 -0.01028 -0.01028 2.05495 R4 2.88394 -0.00692 0.00000 -0.02299 -0.02299 2.86095 R5 2.91160 -0.00790 0.00000 -0.02746 -0.02746 2.88414 R6 2.88527 -0.00685 0.00000 -0.02281 -0.02281 2.86247 R7 2.85033 -0.01029 0.00000 -0.03232 -0.03232 2.81801 R8 2.07547 -0.00367 0.00000 -0.01073 -0.01073 2.06474 R9 2.07482 -0.00333 0.00000 -0.00973 -0.00973 2.06510 R10 2.90725 -0.00736 0.00000 -0.02540 -0.02540 2.88186 R11 2.06994 -0.00305 0.00000 -0.00883 -0.00883 2.06111 R12 2.89299 -0.00670 0.00000 -0.02257 -0.02257 2.87042 R13 2.71292 -0.00949 0.00000 -0.02343 -0.02343 2.68949 R14 2.07197 -0.00410 0.00000 -0.01193 -0.01193 2.06004 R15 2.06916 -0.00404 0.00000 -0.01167 -0.01167 2.05749 R16 2.07673 -0.00390 0.00000 -0.01142 -0.01142 2.06531 R17 2.06926 -0.00384 0.00000 -0.01111 -0.01111 2.05814 R18 2.06793 -0.00354 0.00000 -0.01021 -0.01021 2.05772 R19 2.07077 -0.00382 0.00000 -0.01108 -0.01108 2.05970 R20 2.49413 -0.02139 0.00000 -0.03434 -0.03434 2.45979 R21 1.83596 -0.01230 0.00000 -0.02304 -0.02304 1.81292 A1 1.89358 0.00078 0.00000 0.00554 0.00553 1.89911 A2 1.90534 0.00056 0.00000 0.00340 0.00339 1.90873 A3 1.92563 -0.00057 0.00000 -0.00312 -0.00313 1.92250 A4 1.89860 0.00059 0.00000 0.00295 0.00294 1.90154 A5 1.92934 -0.00078 0.00000 -0.00472 -0.00473 1.92462 A6 1.91093 -0.00056 0.00000 -0.00379 -0.00380 1.90714 A7 2.00077 -0.00023 0.00000 -0.00482 -0.00484 1.99593 A8 1.95930 0.00023 0.00000 -0.00005 -0.00009 1.95921 A9 1.87560 0.00003 0.00000 0.00307 0.00306 1.87866 A10 1.97824 -0.00037 0.00000 -0.00459 -0.00461 1.97363 A11 1.84982 0.00006 0.00000 0.00155 0.00157 1.85138 A12 1.77909 0.00038 0.00000 0.00706 0.00706 1.78615 A13 1.87240 0.00070 0.00000 0.00315 0.00315 1.87555 A14 1.89589 0.00063 0.00000 0.00084 0.00081 1.89670 A15 2.04194 -0.00233 0.00000 -0.01243 -0.01245 2.02949 A16 1.85724 -0.00007 0.00000 0.00687 0.00686 1.86409 A17 1.87777 0.00059 0.00000 0.00232 0.00232 1.88009 A18 1.90984 0.00066 0.00000 0.00108 0.00105 1.91089 A19 1.91173 0.00016 0.00000 0.00073 0.00075 1.91248 A20 1.94113 -0.00093 0.00000 -0.00809 -0.00812 1.93301 A21 1.96816 -0.00013 0.00000 -0.00386 -0.00389 1.96427 A22 1.89528 0.00032 0.00000 0.00379 0.00378 1.89906 A23 1.80753 0.00028 0.00000 0.00938 0.00937 1.81691 A24 1.93416 0.00042 0.00000 -0.00035 -0.00040 1.93376 A25 1.94202 -0.00065 0.00000 -0.00393 -0.00394 1.93808 A26 1.92095 -0.00025 0.00000 -0.00111 -0.00111 1.91984 A27 1.93706 -0.00103 0.00000 -0.00677 -0.00678 1.93028 A28 1.89321 0.00056 0.00000 0.00430 0.00430 1.89750 A29 1.87807 0.00079 0.00000 0.00408 0.00406 1.88213 A30 1.89094 0.00066 0.00000 0.00397 0.00396 1.89490 A31 1.92379 -0.00054 0.00000 -0.00264 -0.00264 1.92115 A32 1.92039 -0.00080 0.00000 -0.00561 -0.00562 1.91477 A33 1.94513 -0.00069 0.00000 -0.00422 -0.00423 1.94090 A34 1.88498 0.00067 0.00000 0.00402 0.00401 1.88899 A35 1.89112 0.00080 0.00000 0.00621 0.00621 1.89733 A36 1.89706 0.00065 0.00000 0.00273 0.00271 1.89977 A37 1.98026 -0.00405 0.00000 -0.01600 -0.01600 1.96427 A38 1.89643 -0.00193 0.00000 -0.01181 -0.01181 1.88462 D1 3.06972 0.00015 0.00000 -0.00204 -0.00204 3.06768 D2 -0.92353 -0.00038 0.00000 -0.01330 -0.01330 -0.93682 D3 1.01877 0.00020 0.00000 -0.00320 -0.00320 1.01557 D4 0.97521 0.00004 0.00000 -0.00389 -0.00388 0.97133 D5 -3.01803 -0.00049 0.00000 -0.01514 -0.01514 -3.03318 D6 -1.07573 0.00009 0.00000 -0.00505 -0.00505 -1.08078 D7 -1.11613 0.00014 0.00000 -0.00219 -0.00219 -1.11832 D8 1.17382 -0.00039 0.00000 -0.01345 -0.01345 1.16037 D9 3.11612 0.00019 0.00000 -0.00335 -0.00335 3.11276 D10 -2.85286 -0.00025 0.00000 0.00727 0.00727 -2.84558 D11 -0.85180 0.00034 0.00000 0.01732 0.01732 -0.83447 D12 1.32013 -0.00001 0.00000 0.01007 0.01009 1.33022 D13 1.14956 -0.00001 0.00000 0.01645 0.01644 1.16600 D14 -3.13256 0.00058 0.00000 0.02650 0.02649 -3.10607 D15 -0.96063 0.00024 0.00000 0.01926 0.01925 -0.94138 D16 -0.78730 -0.00032 0.00000 0.00935 0.00935 -0.77794 D17 1.21376 0.00027 0.00000 0.01941 0.01940 1.23317 D18 -2.89749 -0.00007 0.00000 0.01216 0.01216 -2.88533 D19 1.04004 0.00021 0.00000 0.00703 0.00704 1.04708 D20 -1.03697 0.00022 0.00000 0.00720 0.00721 -1.02976 D21 3.14053 0.00040 0.00000 0.01031 0.01031 -3.13235 D22 -2.94188 -0.00025 0.00000 -0.00423 -0.00423 -2.94610 D23 1.26430 -0.00024 0.00000 -0.00406 -0.00405 1.26025 D24 -0.84139 -0.00006 0.00000 -0.00095 -0.00095 -0.84234 D25 -0.96194 -0.00012 0.00000 -0.00037 -0.00037 -0.96232 D26 -3.03895 -0.00011 0.00000 -0.00020 -0.00020 -3.03915 D27 1.13855 0.00007 0.00000 0.00291 0.00290 1.14144 D28 1.06289 -0.00016 0.00000 0.00839 0.00838 1.07128 D29 -1.08394 0.00007 0.00000 0.01154 0.01155 -1.07239 D30 3.12567 0.00029 0.00000 0.01291 0.01291 3.13858 D31 0.94875 0.00028 0.00000 0.01534 0.01533 0.96408 D32 3.04388 0.00018 0.00000 0.01540 0.01539 3.05927 D33 -1.05415 -0.00010 0.00000 0.00559 0.00560 -1.04855 D34 -1.15862 0.00047 0.00000 0.01775 0.01774 -1.14088 D35 0.93651 0.00038 0.00000 0.01781 0.01780 0.95431 D36 3.12166 0.00010 0.00000 0.00800 0.00801 3.12967 D37 3.11362 -0.00010 0.00000 0.00784 0.00783 3.12145 D38 -1.07444 -0.00019 0.00000 0.00790 0.00789 -1.06654 D39 1.11072 -0.00047 0.00000 -0.00192 -0.00190 1.10882 D40 -1.05562 -0.00003 0.00000 0.00001 0.00001 -1.05560 D41 3.12838 -0.00016 0.00000 -0.00209 -0.00208 3.12630 D42 1.03525 -0.00015 0.00000 -0.00198 -0.00197 1.03328 D43 1.04923 -0.00021 0.00000 -0.00164 -0.00165 1.04758 D44 -1.04995 -0.00033 0.00000 -0.00374 -0.00374 -1.05369 D45 3.14010 -0.00033 0.00000 -0.00363 -0.00363 3.13647 D46 3.02353 0.00052 0.00000 0.01148 0.01147 3.03500 D47 0.92434 0.00040 0.00000 0.00938 0.00938 0.93372 D48 -1.16879 0.00041 0.00000 0.00949 0.00949 -1.15931 D49 -1.20974 0.00068 0.00000 0.02200 0.02200 -1.18774 D50 3.00850 0.00038 0.00000 0.01737 0.01738 3.02588 D51 0.97919 -0.00033 0.00000 0.00803 0.00802 0.98721 Item Value Threshold Converged? Maximum Force 0.021391 0.000450 NO RMS Force 0.003395 0.000300 NO Maximum Displacement 0.095185 0.001800 NO RMS Displacement 0.030943 0.001200 NO Predicted change in Energy=-1.635678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.039684 1.668151 1.001227 2 6 0 1.119001 1.092094 1.092084 3 1 0 1.203866 0.427747 1.950211 4 1 0 0.283815 1.769993 1.251533 5 6 0 0.878378 0.290935 -0.169776 6 6 0 -0.335518 -0.632068 -0.107521 7 1 0 -0.235781 -1.359895 -0.916297 8 1 0 -0.300246 -1.193822 0.829178 9 6 0 -1.699328 0.035451 -0.249322 10 1 0 -1.729029 0.613290 -1.173893 11 6 0 -2.806217 -1.004120 -0.285769 12 1 0 -2.680292 -1.680508 -1.131357 13 1 0 -3.774660 -0.514025 -0.371553 14 1 0 -2.799762 -1.604775 0.627268 15 6 0 0.902911 1.156761 -1.412442 16 1 0 1.871735 1.644887 -1.508885 17 1 0 0.138531 1.928629 -1.337344 18 1 0 0.718827 0.564929 -2.309005 19 8 0 2.060448 -0.594691 -0.375054 20 8 0 2.229744 -1.435909 0.603733 21 8 0 -1.944006 0.998587 0.769526 22 1 0 -2.033839 0.531850 1.602861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089842 0.000000 3 H 1.771373 1.088549 0.000000 4 H 1.776541 1.087431 1.770951 0.000000 5 C 2.148629 1.513950 2.149187 2.135706 0.000000 6 C 3.487394 2.554880 2.779779 2.828515 1.526222 7 H 4.245434 3.446923 3.672209 3.842612 2.126943 8 H 3.700779 2.703478 2.479628 3.050199 2.142794 9 C 4.267294 3.295276 3.663383 3.032171 2.591557 10 H 4.477396 3.670855 4.289094 3.357409 2.812603 11 C 5.681562 4.658318 4.809430 4.428013 3.907283 12 H 6.167625 5.202464 5.387715 5.135178 4.180353 13 H 6.360268 5.354415 5.573440 4.931771 4.726461 14 H 5.854241 4.779734 4.680851 4.613808 4.213990 15 C 2.716537 2.514662 3.453907 2.802873 1.514753 16 H 2.515833 2.763554 3.727308 3.187013 2.147826 17 H 3.025086 2.750133 3.767705 2.597799 2.143042 18 H 3.730872 3.464888 4.288940 3.784026 2.162598 19 O 2.648592 2.425708 2.680666 3.375492 1.491229 20 O 3.135174 2.804110 2.517666 3.805797 2.325187 21 O 4.046207 3.081363 3.410128 2.406364 3.057599 22 H 4.271620 3.242710 3.257948 2.651029 3.417790 6 7 8 9 10 6 C 0.000000 7 H 1.092611 0.000000 8 H 1.092803 1.754543 0.000000 9 C 1.525014 2.129276 2.152140 0.000000 10 H 2.151729 2.487892 3.052765 1.090694 0.000000 11 C 2.504904 2.670445 2.749361 1.518959 2.136612 12 H 2.765037 2.474808 3.121727 2.164437 2.483590 13 H 3.451281 3.679117 3.738373 2.150317 2.469655 14 H 2.749286 3.002758 2.541109 2.160950 3.051306 15 C 2.537013 2.806481 3.463768 3.062978 2.698031 16 H 3.467032 3.717728 4.271102 4.114521 3.760573 17 H 2.879992 3.336432 3.825708 2.854057 2.290111 18 H 2.718635 2.560441 3.738972 3.220267 2.698669 19 O 2.411146 2.480152 2.716985 3.814290 4.056785 20 O 2.780758 2.897427 2.551525 4.281380 4.799068 21 O 2.452648 3.364888 2.740833 1.423218 1.992874 22 H 2.676641 3.627378 2.565517 1.946507 2.794621 11 12 13 14 15 11 C 0.000000 12 H 1.090126 0.000000 13 H 1.088776 1.770769 0.000000 14 H 1.092916 1.764304 1.771385 0.000000 15 C 4.438065 4.579131 5.074903 5.049385 0.000000 16 H 5.513300 5.649931 6.151114 6.078350 1.089123 17 H 4.286999 4.584109 4.713000 4.997820 1.088897 18 H 4.356757 4.240619 5.010917 5.070482 1.089944 19 O 4.884673 4.921952 5.835667 5.064244 2.341720 20 O 5.132111 5.213331 6.152554 5.032396 3.542229 21 O 2.422373 3.366455 2.634644 2.744094 3.590396 22 H 2.553957 3.576083 2.832423 2.470544 4.255240 16 17 18 19 20 16 H 0.000000 17 H 1.764634 0.000000 18 H 1.770790 1.772159 0.000000 19 O 2.517319 3.314651 2.623897 0.000000 20 O 3.752683 4.411470 3.843210 1.301665 0.000000 21 O 4.490962 3.104970 4.093421 4.459177 4.834713 22 H 5.116183 3.913437 4.783405 4.684489 4.800883 21 22 21 O 0.000000 22 H 0.959354 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.040955 1.668399 -1.003125 2 6 0 -1.121782 1.090141 -1.095282 3 1 0 -1.210327 0.424393 -1.951950 4 1 0 -0.285519 1.765896 -1.258145 5 6 0 -0.879669 0.290794 0.167442 6 6 0 0.332024 -0.635002 0.103775 7 1 0 0.232771 -1.361106 0.914159 8 1 0 0.293095 -1.198414 -0.831783 9 6 0 1.697664 0.029763 0.240818 10 1 0 1.731026 0.609250 1.164233 11 6 0 2.802348 -1.012181 0.276346 12 1 0 2.677116 -1.686719 1.123512 13 1 0 3.772088 -0.524069 0.358721 14 1 0 2.792212 -1.614514 -0.635552 15 6 0 -0.899084 1.158976 1.408554 16 1 0 -1.866578 1.649420 1.506585 17 1 0 -0.133201 1.929013 1.330049 18 1 0 -0.713992 0.568403 2.305739 19 8 0 -2.063155 -0.591835 0.377414 20 8 0 -2.236832 -1.434491 -0.599367 21 8 0 1.941834 0.990465 -0.780448 22 1 0 2.028486 0.521986 -1.613142 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4582421 1.0085938 0.9287080 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 506.6936327727 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 = 506.6783069112 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.85D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000954 -0.001011 0.000427 Ang= 0.17 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) = -462.050353926 A.U. after 16 cycles NFock= 16 Conv=0.50D-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 0.000048657 0.000074967 0.000232455 2 6 0.000157444 0.000755928 0.000787971 3 1 -0.000007394 0.000190333 0.000128045 4 1 0.000433513 0.000044698 0.000020370 5 6 0.003357724 -0.001904173 -0.002013325 6 6 -0.000316493 -0.000161946 -0.000421788 7 1 0.000028806 -0.000138859 0.000210521 8 1 -0.000362761 -0.000166846 -0.000134132 9 6 -0.000569289 0.001352897 0.001526617 10 1 0.000012360 -0.000396095 -0.000303833 11 6 -0.000871505 -0.000163059 -0.000709808 12 1 -0.000148592 -0.000074768 0.000105844 13 1 -0.000193624 -0.000277342 0.000004539 14 1 -0.000021243 0.000018131 0.000027370 15 6 -0.000618416 0.001119109 -0.000335750 16 1 -0.000061434 0.000073565 -0.000142904 17 1 0.000322216 0.000134515 -0.000269293 18 1 -0.000022003 0.000124475 -0.000129327 19 8 -0.001635571 -0.001624411 0.005255636 20 8 0.001030961 0.001655895 -0.003580573 21 8 -0.000721549 -0.001421865 -0.000503607 22 1 0.000158193 0.000784852 0.000244970 ------------------------------------------------------------------- Cartesian Forces: Max 0.005255636 RMS 0.001116429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004575108 RMS 0.000787790 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.54D-03 DEPred=-1.64D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6863D-01 Trust test= 9.40D-01 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00258 0.00259 0.00357 0.00411 Eigenvalues --- 0.00420 0.01217 0.03125 0.03515 0.04136 Eigenvalues --- 0.04679 0.04732 0.05562 0.05589 0.05636 Eigenvalues --- 0.05717 0.05763 0.05806 0.06212 0.07159 Eigenvalues --- 0.07282 0.08858 0.12595 0.15958 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16207 0.16503 0.16860 Eigenvalues --- 0.16887 0.20265 0.22118 0.24840 0.28520 Eigenvalues --- 0.28928 0.29483 0.29753 0.30459 0.32840 Eigenvalues --- 0.33822 0.33890 0.33956 0.34096 0.34151 Eigenvalues --- 0.34183 0.34215 0.34243 0.34298 0.34330 Eigenvalues --- 0.34454 0.36413 0.40004 0.52407 0.58024 RFO step: Lambda=-3.14986517D-04 EMin= 2.28444028D-03 Quartic linear search produced a step of -0.05468. Iteration 1 RMS(Cart)= 0.03924260 RMS(Int)= 0.00051663 Iteration 2 RMS(Cart)= 0.00072680 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05950 0.00006 0.00062 -0.00145 -0.00084 2.05867 R2 2.05706 -0.00002 0.00058 -0.00157 -0.00099 2.05607 R3 2.05495 -0.00030 0.00056 -0.00231 -0.00175 2.05320 R4 2.86095 0.00164 0.00126 0.00186 0.00312 2.86407 R5 2.88414 0.00278 0.00150 0.00525 0.00675 2.89089 R6 2.86247 0.00154 0.00125 0.00160 0.00285 2.86532 R7 2.81801 -0.00073 0.00177 -0.00685 -0.00508 2.81293 R8 2.06474 -0.00006 0.00059 -0.00172 -0.00113 2.06360 R9 2.06510 -0.00004 0.00053 -0.00152 -0.00098 2.06411 R10 2.88186 0.00199 0.00139 0.00290 0.00428 2.88614 R11 2.06111 0.00005 0.00048 -0.00114 -0.00066 2.06045 R12 2.87042 0.00125 0.00123 0.00077 0.00200 2.87242 R13 2.68949 -0.00052 0.00128 -0.00459 -0.00331 2.68619 R14 2.06004 -0.00005 0.00065 -0.00187 -0.00122 2.05882 R15 2.05749 0.00005 0.00064 -0.00155 -0.00091 2.05657 R16 2.06531 0.00001 0.00062 -0.00161 -0.00099 2.06433 R17 2.05814 -0.00001 0.00061 -0.00163 -0.00102 2.05712 R18 2.05772 -0.00015 0.00056 -0.00189 -0.00133 2.05639 R19 2.05970 0.00004 0.00061 -0.00148 -0.00087 2.05882 R20 2.45979 -0.00363 0.00188 -0.01045 -0.00858 2.45122 R21 1.81292 -0.00018 0.00126 -0.00364 -0.00238 1.81054 A1 1.89911 -0.00024 -0.00030 -0.00066 -0.00096 1.89815 A2 1.90873 -0.00028 -0.00019 -0.00162 -0.00180 1.90693 A3 1.92250 0.00021 0.00017 0.00055 0.00072 1.92322 A4 1.90154 -0.00018 -0.00016 -0.00011 -0.00027 1.90127 A5 1.92462 0.00025 0.00026 0.00102 0.00128 1.92590 A6 1.90714 0.00022 0.00021 0.00077 0.00098 1.90812 A7 1.99593 0.00044 0.00026 0.00137 0.00163 1.99756 A8 1.95921 -0.00043 0.00000 -0.00427 -0.00426 1.95494 A9 1.87866 -0.00027 -0.00017 -0.00156 -0.00173 1.87693 A10 1.97363 -0.00010 0.00025 -0.00122 -0.00097 1.97266 A11 1.85138 0.00009 -0.00009 0.00337 0.00328 1.85466 A12 1.78615 0.00028 -0.00039 0.00303 0.00264 1.78879 A13 1.87555 -0.00071 -0.00017 -0.00287 -0.00303 1.87252 A14 1.89670 -0.00047 -0.00004 0.00140 0.00134 1.89805 A15 2.02949 0.00241 0.00068 0.00998 0.01065 2.04015 A16 1.86409 0.00024 -0.00037 -0.00314 -0.00353 1.86056 A17 1.88009 -0.00073 -0.00013 -0.00401 -0.00414 1.87595 A18 1.91089 -0.00088 -0.00006 -0.00245 -0.00254 1.90835 A19 1.91248 -0.00030 -0.00004 -0.00391 -0.00396 1.90851 A20 1.93301 0.00015 0.00044 0.00020 0.00063 1.93365 A21 1.96427 0.00064 0.00021 0.00595 0.00616 1.97043 A22 1.89906 -0.00018 -0.00021 -0.00508 -0.00529 1.89377 A23 1.81691 0.00008 -0.00051 0.00246 0.00195 1.81886 A24 1.93376 -0.00042 0.00002 0.00000 0.00001 1.93378 A25 1.93808 0.00021 0.00022 0.00074 0.00095 1.93903 A26 1.91984 0.00045 0.00006 0.00274 0.00280 1.92264 A27 1.93028 -0.00014 0.00037 -0.00218 -0.00181 1.92847 A28 1.89750 -0.00027 -0.00023 -0.00031 -0.00055 1.89695 A29 1.88213 -0.00008 -0.00022 -0.00037 -0.00059 1.88154 A30 1.89490 -0.00018 -0.00022 -0.00068 -0.00090 1.89401 A31 1.92115 0.00010 0.00014 -0.00010 0.00004 1.92119 A32 1.91477 0.00048 0.00031 0.00216 0.00247 1.91724 A33 1.94090 0.00014 0.00023 0.00036 0.00059 1.94149 A34 1.88899 -0.00033 -0.00022 -0.00166 -0.00188 1.88711 A35 1.89733 -0.00017 -0.00034 -0.00039 -0.00073 1.89659 A36 1.89977 -0.00025 -0.00015 -0.00045 -0.00060 1.89917 A37 1.96427 0.00458 0.00087 0.01494 0.01582 1.98008 A38 1.88462 0.00141 0.00065 0.00655 0.00720 1.89182 D1 3.06768 0.00006 0.00011 -0.01302 -0.01291 3.05477 D2 -0.93682 -0.00008 0.00073 -0.01754 -0.01682 -0.95364 D3 1.01557 -0.00012 0.00018 -0.01698 -0.01680 0.99877 D4 0.97133 0.00007 0.00021 -0.01321 -0.01300 0.95833 D5 -3.03318 -0.00008 0.00083 -0.01773 -0.01691 -3.05008 D6 -1.08078 -0.00012 0.00028 -0.01717 -0.01689 -1.09767 D7 -1.11832 -0.00001 0.00012 -0.01419 -0.01407 -1.13239 D8 1.16037 -0.00015 0.00074 -0.01871 -0.01798 1.14239 D9 3.11276 -0.00020 0.00018 -0.01815 -0.01796 3.09480 D10 -2.84558 0.00018 -0.00040 0.05141 0.05101 -2.79458 D11 -0.83447 -0.00015 -0.00095 0.04693 0.04597 -0.78850 D12 1.33022 0.00008 -0.00055 0.05221 0.05166 1.38188 D13 1.16600 0.00048 -0.00090 0.05745 0.05656 1.22256 D14 -3.10607 0.00015 -0.00145 0.05298 0.05152 -3.05455 D15 -0.94138 0.00038 -0.00105 0.05825 0.05721 -0.88417 D16 -0.77794 0.00015 -0.00051 0.05252 0.05201 -0.72593 D17 1.23317 -0.00018 -0.00106 0.04804 0.04698 1.28014 D18 -2.88533 0.00006 -0.00067 0.05332 0.05266 -2.83266 D19 1.04708 -0.00012 -0.00038 0.01024 0.00985 1.05692 D20 -1.02976 -0.00007 -0.00039 0.01100 0.01060 -1.01915 D21 -3.13235 -0.00017 -0.00056 0.00991 0.00934 -3.12301 D22 -2.94610 0.00002 0.00023 0.00711 0.00735 -2.93876 D23 1.26025 0.00007 0.00022 0.00788 0.00811 1.26836 D24 -0.84234 -0.00003 0.00005 0.00679 0.00684 -0.83550 D25 -0.96232 0.00023 0.00002 0.01223 0.01225 -0.95007 D26 -3.03915 0.00028 0.00001 0.01299 0.01301 -3.02614 D27 1.14144 0.00019 -0.00016 0.01190 0.01174 1.15319 D28 1.07128 0.00029 -0.00046 0.00327 0.00281 1.07409 D29 -1.07239 -0.00014 -0.00063 0.00061 -0.00002 -1.07241 D30 3.13858 -0.00018 -0.00071 -0.00076 -0.00147 3.13711 D31 0.96408 0.00010 -0.00084 0.00787 0.00703 0.97111 D32 3.05927 -0.00023 -0.00084 -0.00081 -0.00166 3.05761 D33 -1.04855 -0.00019 -0.00031 0.00379 0.00348 -1.04507 D34 -1.14088 -0.00002 -0.00097 0.00804 0.00707 -1.13380 D35 0.95431 -0.00035 -0.00097 -0.00065 -0.00162 0.95270 D36 3.12967 -0.00031 -0.00044 0.00395 0.00353 3.13320 D37 3.12145 0.00056 -0.00043 0.01524 0.01481 3.13626 D38 -1.06654 0.00023 -0.00043 0.00656 0.00612 -1.06043 D39 1.10882 0.00028 0.00010 0.01116 0.01126 1.12008 D40 -1.05560 0.00041 0.00000 0.00975 0.00975 -1.04585 D41 3.12630 0.00031 0.00011 0.00786 0.00797 3.13428 D42 1.03328 0.00034 0.00011 0.00834 0.00844 1.04172 D43 1.04758 0.00001 0.00009 0.00180 0.00189 1.04947 D44 -1.05369 -0.00008 0.00020 -0.00009 0.00011 -1.05358 D45 3.13647 -0.00005 0.00020 0.00038 0.00058 3.13705 D46 3.03500 -0.00022 -0.00063 0.00187 0.00125 3.03624 D47 0.93372 -0.00032 -0.00051 -0.00002 -0.00053 0.93319 D48 -1.15931 -0.00029 -0.00052 0.00046 -0.00006 -1.15937 D49 -1.18774 0.00004 -0.00120 0.01277 0.01157 -1.17617 D50 3.02588 0.00002 -0.00095 0.01291 0.01196 3.03784 D51 0.98721 0.00039 -0.00044 0.01749 0.01706 1.00427 Item Value Threshold Converged? Maximum Force 0.004575 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.117833 0.001800 NO RMS Displacement 0.039294 0.001200 NO Predicted change in Energy=-1.631657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.080588 1.639198 1.008109 2 6 0 1.151395 1.078725 1.104350 3 1 0 1.234380 0.407499 1.956620 4 1 0 0.332013 1.770559 1.278918 5 6 0 0.881825 0.291302 -0.162275 6 6 0 -0.339633 -0.626836 -0.089233 7 1 0 -0.229273 -1.376875 -0.875206 8 1 0 -0.317998 -1.165027 0.861011 9 6 0 -1.707721 0.027939 -0.268644 10 1 0 -1.727660 0.569737 -1.214640 11 6 0 -2.808744 -1.019807 -0.289456 12 1 0 -2.663111 -1.725566 -1.106563 13 1 0 -3.779008 -0.541916 -0.410230 14 1 0 -2.814991 -1.586618 0.644360 15 6 0 0.885605 1.176491 -1.393322 16 1 0 1.857130 1.654202 -1.507091 17 1 0 0.134632 1.957137 -1.289408 18 1 0 0.672268 0.601323 -2.293678 19 8 0 2.055107 -0.593759 -0.398557 20 8 0 2.254313 -1.452000 0.553429 21 8 0 -1.976897 1.023578 0.709527 22 1 0 -2.065959 0.594205 1.561380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089399 0.000000 3 H 1.769978 1.088024 0.000000 4 H 1.774290 1.086506 1.769599 0.000000 5 C 2.150268 1.515600 2.151166 2.137178 0.000000 6 C 3.492354 2.560614 2.780806 2.840853 1.529795 7 H 4.240168 3.443089 3.653151 3.855079 2.127351 8 H 3.693037 2.693094 2.466389 3.035593 2.146528 9 C 4.310167 3.341229 3.708346 3.097126 2.605077 10 H 4.537302 3.731721 4.342452 3.449935 2.827439 11 C 5.714852 4.693530 4.840342 4.484449 3.918607 12 H 6.188389 5.225193 5.396619 5.184995 4.186408 13 H 6.411225 5.406413 5.624716 5.010115 4.741213 14 H 5.874086 4.800819 4.700632 4.645098 4.224180 15 C 2.721939 2.513676 3.454722 2.792892 1.516262 16 H 2.525151 2.765657 3.733548 3.178264 2.148778 17 H 3.027608 2.745084 3.761319 2.582647 2.145631 18 H 3.736622 3.464689 4.291686 3.774431 2.164002 19 O 2.639215 2.423351 2.687559 3.372384 1.488541 20 O 3.129284 2.815052 2.543019 3.821840 2.331321 21 O 4.114768 3.153591 3.499585 2.492639 3.077102 22 H 4.311840 3.285575 3.329161 2.685863 3.428144 6 7 8 9 10 6 C 0.000000 7 H 1.092012 0.000000 8 H 1.092282 1.751342 0.000000 9 C 1.527280 2.127728 2.151887 0.000000 10 H 2.150569 2.479854 3.050390 1.090344 0.000000 11 C 2.508191 2.669132 2.747449 1.520018 2.133391 12 H 2.764185 2.469551 3.112090 2.165562 2.480961 13 H 3.455366 3.676136 3.739373 2.152907 2.467971 14 H 2.754403 3.006494 2.541584 2.160189 3.047628 15 C 2.540442 2.833915 3.466033 3.051134 2.688723 16 H 3.469759 3.733602 4.276346 4.109337 3.756636 17 H 2.888298 3.379294 3.817994 2.856227 2.323489 18 H 2.718804 2.595786 3.748690 3.177086 2.631534 19 O 2.414861 2.461475 2.746723 3.816054 4.040921 20 O 2.796867 2.866155 2.606482 4.308567 4.803083 21 O 2.458153 3.365671 2.750433 1.421468 1.992613 22 H 2.682474 3.632564 2.576971 1.948841 2.796664 11 12 13 14 15 11 C 0.000000 12 H 1.089481 0.000000 13 H 1.088292 1.769501 0.000000 14 H 1.092395 1.762981 1.769998 0.000000 15 C 4.437393 4.593208 5.067348 5.047904 0.000000 16 H 5.513922 5.658254 6.147528 6.079504 1.088582 17 H 4.304133 4.628510 4.725971 4.999794 1.088194 18 H 4.331559 4.236556 4.966712 5.057679 1.089483 19 O 4.883694 4.903453 5.834358 5.078514 2.343305 20 O 5.150902 5.197257 6.177205 5.071906 3.545726 21 O 2.421850 3.365541 2.636708 2.742221 3.555176 22 H 2.565610 3.585505 2.848254 2.481525 4.216759 16 17 18 19 20 16 H 0.000000 17 H 1.762428 0.000000 18 H 1.769512 1.770831 0.000000 19 O 2.514234 3.314953 2.632859 0.000000 20 O 3.748599 4.417161 3.850328 1.297127 0.000000 21 O 4.473348 3.053822 4.026861 4.483379 4.904691 22 H 5.092125 3.850607 4.728573 4.715485 4.885455 21 22 21 O 0.000000 22 H 0.958096 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.082009 1.658016 -0.991849 2 6 0 -1.156629 1.093446 -1.100127 3 1 0 -1.249278 0.431125 -1.958347 4 1 0 -0.334667 1.782476 -1.273647 5 6 0 -0.882590 0.292103 0.156771 6 6 0 0.333224 -0.631938 0.066120 7 1 0 0.224201 -1.389079 0.845441 8 1 0 0.301976 -1.160601 -0.889191 9 6 0 1.706137 0.013543 0.242329 10 1 0 1.735679 0.545865 1.193439 11 6 0 2.801458 -1.040364 0.245097 12 1 0 2.657626 -1.753343 1.056234 13 1 0 3.775174 -0.569002 0.363733 14 1 0 2.798047 -1.597961 -0.694264 15 6 0 -0.872875 1.165111 1.396454 16 1 0 -1.840921 1.646983 1.521743 17 1 0 -0.118333 1.942625 1.294936 18 1 0 -0.656446 0.579930 2.289591 19 8 0 -2.059079 -0.588816 0.392592 20 8 0 -2.269676 -1.436521 -0.566357 21 8 0 1.973989 1.017297 -0.727880 22 1 0 2.054723 0.595868 -1.584517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4626915 1.0033509 0.9166130 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.8070052596 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.7916853087 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.82D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004060 -0.002541 0.001754 Ang= -0.58 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050459142 A.U. after 16 cycles NFock= 16 Conv=0.29D-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 0.000140566 0.000308768 0.000039822 2 6 -0.000438685 -0.000524868 0.000337598 3 1 0.000147422 -0.000181167 0.000367425 4 1 -0.000570598 0.000535072 0.000047388 5 6 0.001005043 -0.000791153 -0.000881944 6 6 -0.000258447 -0.000067083 0.000237325 7 1 0.000043539 -0.000210520 -0.000178177 8 1 -0.000103519 -0.000408520 0.000310473 9 6 -0.000077620 0.000802387 0.000406883 10 1 0.000166654 0.000240874 -0.000290316 11 6 0.000003172 -0.000345827 -0.000013891 12 1 -0.000011571 -0.000283653 -0.000255050 13 1 -0.000249338 0.000170996 -0.000011903 14 1 -0.000131473 -0.000267748 0.000326767 15 6 -0.000039757 0.000184844 -0.000062706 16 1 0.000397655 0.000072850 -0.000112615 17 1 -0.000322213 0.000072606 0.000132683 18 1 0.000020371 -0.000105476 -0.000388946 19 8 -0.000249456 0.000639628 -0.000164454 20 8 -0.000351628 0.000116954 0.000186741 21 8 0.000792607 0.000331583 -0.001006076 22 1 0.000087274 -0.000290548 0.000972973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006076 RMS 0.000387277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001922787 RMS 0.000400857 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.05D-04 DEPred=-1.63D-04 R= 6.45D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 6.1996D-01 5.1612D-01 Trust test= 6.45D-01 RLast= 1.72D-01 DXMaxT set to 5.16D-01 ITU= 1 1 0 Eigenvalues --- 0.00226 0.00259 0.00314 0.00357 0.00412 Eigenvalues --- 0.00438 0.01170 0.03138 0.03377 0.04128 Eigenvalues --- 0.04717 0.04758 0.05556 0.05578 0.05630 Eigenvalues --- 0.05706 0.05752 0.05788 0.06195 0.07080 Eigenvalues --- 0.07347 0.08941 0.12646 0.15704 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16038 0.16062 0.16529 0.16876 Eigenvalues --- 0.17567 0.20328 0.22694 0.26706 0.28117 Eigenvalues --- 0.28887 0.29485 0.29745 0.30083 0.33818 Eigenvalues --- 0.33865 0.33949 0.34095 0.34127 0.34161 Eigenvalues --- 0.34213 0.34224 0.34261 0.34314 0.34343 Eigenvalues --- 0.35766 0.36725 0.39881 0.53125 0.55737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.71312802D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72982 0.27018 Iteration 1 RMS(Cart)= 0.02779764 RMS(Int)= 0.00021685 Iteration 2 RMS(Cart)= 0.00040915 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05867 0.00028 0.00023 -0.00012 0.00010 2.05877 R2 2.05607 0.00041 0.00027 0.00007 0.00034 2.05640 R3 2.05320 0.00078 0.00047 0.00036 0.00083 2.05403 R4 2.86407 0.00060 -0.00084 0.00301 0.00217 2.86624 R5 2.89089 0.00001 -0.00182 0.00377 0.00194 2.89284 R6 2.86532 0.00048 -0.00077 0.00255 0.00178 2.86710 R7 2.81293 -0.00093 0.00137 -0.00576 -0.00439 2.80855 R8 2.06360 0.00028 0.00031 -0.00029 0.00002 2.06362 R9 2.06411 0.00047 0.00027 0.00022 0.00049 2.06460 R10 2.88614 -0.00038 -0.00116 0.00130 0.00014 2.88628 R11 2.06045 0.00037 0.00018 0.00022 0.00040 2.06085 R12 2.87242 0.00078 -0.00054 0.00277 0.00223 2.87465 R13 2.68619 -0.00016 0.00089 -0.00271 -0.00182 2.68437 R14 2.05882 0.00037 0.00033 -0.00017 0.00016 2.05898 R15 2.05657 0.00030 0.00025 -0.00013 0.00012 2.05669 R16 2.06433 0.00042 0.00027 0.00009 0.00036 2.06468 R17 2.05712 0.00040 0.00028 0.00002 0.00029 2.05742 R18 2.05639 0.00029 0.00036 -0.00039 -0.00003 2.05636 R19 2.05882 0.00037 0.00024 0.00006 0.00030 2.05912 R20 2.45122 0.00001 0.00232 -0.00586 -0.00354 2.44767 R21 1.81054 0.00099 0.00064 -0.00052 0.00012 1.81066 A1 1.89815 -0.00011 0.00026 -0.00065 -0.00039 1.89776 A2 1.90693 -0.00011 0.00049 -0.00212 -0.00164 1.90529 A3 1.92322 0.00016 -0.00019 0.00100 0.00080 1.92402 A4 1.90127 0.00002 0.00007 0.00020 0.00028 1.90155 A5 1.92590 0.00016 -0.00035 0.00175 0.00141 1.92730 A6 1.90812 -0.00013 -0.00027 -0.00023 -0.00050 1.90762 A7 1.99756 -0.00100 -0.00044 -0.00531 -0.00575 1.99181 A8 1.95494 0.00031 0.00115 -0.00254 -0.00140 1.95355 A9 1.87693 0.00026 0.00047 0.00084 0.00132 1.87825 A10 1.97266 0.00041 0.00026 0.00027 0.00052 1.97318 A11 1.85466 0.00034 -0.00089 0.00482 0.00393 1.85859 A12 1.78879 -0.00023 -0.00071 0.00356 0.00284 1.79163 A13 1.87252 0.00066 0.00082 0.00263 0.00345 1.87597 A14 1.89805 0.00061 -0.00036 0.00046 0.00009 1.89813 A15 2.04015 -0.00192 -0.00288 -0.00029 -0.00317 2.03697 A16 1.86056 -0.00033 0.00095 -0.00161 -0.00065 1.85991 A17 1.87595 0.00072 0.00112 0.00214 0.00326 1.87921 A18 1.90835 0.00038 0.00069 -0.00333 -0.00264 1.90571 A19 1.90851 0.00008 0.00107 -0.00261 -0.00154 1.90697 A20 1.93365 0.00019 -0.00017 0.00112 0.00096 1.93460 A21 1.97043 -0.00088 -0.00166 -0.00071 -0.00238 1.96805 A22 1.89377 -0.00005 0.00143 -0.00122 0.00021 1.89398 A23 1.81886 0.00000 -0.00053 0.00046 -0.00008 1.81879 A24 1.93378 0.00066 0.00000 0.00276 0.00276 1.93653 A25 1.93903 0.00010 -0.00026 0.00108 0.00082 1.93985 A26 1.92264 -0.00012 -0.00076 0.00100 0.00024 1.92288 A27 1.92847 0.00019 0.00049 -0.00029 0.00019 1.92866 A28 1.89695 -0.00001 0.00015 -0.00043 -0.00028 1.89667 A29 1.88154 -0.00011 0.00016 -0.00048 -0.00032 1.88122 A30 1.89401 -0.00006 0.00024 -0.00096 -0.00072 1.89329 A31 1.92119 0.00001 -0.00001 0.00007 0.00006 1.92126 A32 1.91724 -0.00027 -0.00067 0.00031 -0.00035 1.91689 A33 1.94149 0.00020 -0.00016 0.00110 0.00094 1.94244 A34 1.88711 0.00016 0.00051 -0.00015 0.00036 1.88747 A35 1.89659 -0.00013 0.00020 -0.00104 -0.00085 1.89575 A36 1.89917 0.00002 0.00016 -0.00035 -0.00019 1.89898 A37 1.98008 -0.00101 -0.00427 0.00665 0.00238 1.98246 A38 1.89182 0.00026 -0.00194 0.00545 0.00350 1.89532 D1 3.05477 0.00011 0.00349 0.00080 0.00428 3.05905 D2 -0.95364 0.00008 0.00454 -0.00606 -0.00151 -0.95515 D3 0.99877 0.00011 0.00454 -0.00263 0.00191 1.00068 D4 0.95833 0.00004 0.00351 -0.00017 0.00334 0.96167 D5 -3.05008 0.00001 0.00457 -0.00702 -0.00245 -3.05253 D6 -1.09767 0.00004 0.00456 -0.00359 0.00097 -1.09670 D7 -1.13239 0.00000 0.00380 -0.00135 0.00245 -1.12994 D8 1.14239 -0.00004 0.00486 -0.00820 -0.00334 1.13905 D9 3.09480 0.00000 0.00485 -0.00478 0.00008 3.09487 D10 -2.79458 -0.00019 -0.01378 -0.01138 -0.02516 -2.81973 D11 -0.78850 0.00007 -0.01242 -0.01167 -0.02408 -0.81258 D12 1.38188 -0.00036 -0.01396 -0.01601 -0.02997 1.35191 D13 1.22256 -0.00010 -0.01528 -0.00303 -0.01831 1.20425 D14 -3.05455 0.00016 -0.01392 -0.00332 -0.01724 -3.07179 D15 -0.88417 -0.00027 -0.01546 -0.00766 -0.02312 -0.90729 D16 -0.72593 -0.00022 -0.01405 -0.01015 -0.02421 -0.75014 D17 1.28014 0.00004 -0.01269 -0.01044 -0.02314 1.25701 D18 -2.83266 -0.00039 -0.01423 -0.01479 -0.02902 -2.86168 D19 1.05692 0.00036 -0.00266 0.00765 0.00500 1.06192 D20 -1.01915 0.00032 -0.00287 0.00759 0.00473 -1.01442 D21 -3.12301 0.00034 -0.00252 0.00711 0.00459 -3.11842 D22 -2.93876 -0.00039 -0.00199 -0.00193 -0.00392 -2.94268 D23 1.26836 -0.00044 -0.00219 -0.00199 -0.00418 1.26417 D24 -0.83550 -0.00042 -0.00185 -0.00247 -0.00433 -0.83983 D25 -0.95007 0.00005 -0.00331 0.00582 0.00251 -0.94756 D26 -3.02614 0.00001 -0.00351 0.00576 0.00225 -3.02389 D27 1.15319 0.00003 -0.00317 0.00528 0.00211 1.15529 D28 1.07409 -0.00037 -0.00076 0.00813 0.00737 1.08146 D29 -1.07241 0.00048 0.00001 0.01123 0.01123 -1.06118 D30 3.13711 -0.00002 0.00040 0.00731 0.00771 -3.13837 D31 0.97111 0.00010 -0.00190 0.04307 0.04117 1.01228 D32 3.05761 0.00021 0.00045 0.04060 0.04104 3.09865 D33 -1.04507 0.00056 -0.00094 0.04458 0.04364 -1.00143 D34 -1.13380 -0.00004 -0.00191 0.03817 0.03626 -1.09754 D35 0.95270 0.00007 0.00044 0.03570 0.03613 0.98883 D36 3.13320 0.00042 -0.00095 0.03969 0.03873 -3.11126 D37 3.13626 -0.00023 -0.00400 0.04063 0.03664 -3.11028 D38 -1.06043 -0.00012 -0.00165 0.03816 0.03652 -1.02391 D39 1.12008 0.00023 -0.00304 0.04215 0.03911 1.15919 D40 -1.04585 -0.00026 -0.00263 0.00499 0.00236 -1.04349 D41 3.13428 -0.00023 -0.00215 0.00416 0.00201 3.13629 D42 1.04172 -0.00020 -0.00228 0.00490 0.00262 1.04434 D43 1.04947 -0.00007 -0.00051 0.00169 0.00118 1.05065 D44 -1.05358 -0.00005 -0.00003 0.00086 0.00083 -1.05275 D45 3.13705 -0.00001 -0.00016 0.00160 0.00144 3.13849 D46 3.03624 0.00026 -0.00034 0.00302 0.00268 3.03893 D47 0.93319 0.00028 0.00014 0.00219 0.00234 0.93553 D48 -1.15937 0.00032 0.00002 0.00293 0.00295 -1.15642 D49 -1.17617 -0.00003 -0.00313 0.01340 0.01028 -1.16589 D50 3.03784 0.00032 -0.00323 0.01663 0.01340 3.05124 D51 1.00427 0.00006 -0.00461 0.01650 0.01189 1.01615 Item Value Threshold Converged? Maximum Force 0.001923 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.105316 0.001800 NO RMS Displacement 0.027830 0.001200 NO Predicted change in Energy=-6.749735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.047371 1.642457 1.032031 2 6 0 1.122169 1.072208 1.107697 3 1 0 1.195438 0.398605 1.959210 4 1 0 0.293365 1.756617 1.269320 5 6 0 0.883234 0.288132 -0.168490 6 6 0 -0.336242 -0.635748 -0.116108 7 1 0 -0.225994 -1.370310 -0.916592 8 1 0 -0.314566 -1.193141 0.823299 9 6 0 -1.704490 0.023631 -0.277150 10 1 0 -1.738404 0.553987 -1.229452 11 6 0 -2.812456 -1.018631 -0.264892 12 1 0 -2.685753 -1.736497 -1.074689 13 1 0 -3.782163 -0.536880 -0.374879 14 1 0 -2.806001 -1.572987 0.676589 15 6 0 0.899105 1.182170 -1.394198 16 1 0 1.869031 1.667268 -1.490498 17 1 0 0.141100 1.956710 -1.295979 18 1 0 0.703437 0.612374 -2.302142 19 8 0 2.065349 -0.585634 -0.387540 20 8 0 2.250688 -1.453069 0.556327 21 8 0 -1.945729 1.032962 0.692847 22 1 0 -2.010228 0.619270 1.554688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089453 0.000000 3 H 1.769921 1.088202 0.000000 4 H 1.773662 1.086947 1.770277 0.000000 5 C 2.151897 1.516746 2.153318 2.138151 0.000000 6 C 3.491426 2.557690 2.779006 2.835353 1.530824 7 H 4.247597 3.446909 3.663299 3.850404 2.130838 8 H 3.696341 2.697573 2.470640 3.044600 2.147683 9 C 4.290806 3.317728 3.681235 3.063696 2.603475 10 H 4.542155 3.730107 4.335797 3.437771 2.840653 11 C 5.690459 4.662283 4.797749 4.438686 3.921103 12 H 6.185311 5.210750 5.369064 5.154743 4.202142 13 H 6.380625 5.370258 5.576702 4.957161 4.742275 14 H 5.832722 4.755359 4.641530 4.587338 4.217627 15 C 2.723411 2.514225 3.456462 2.791278 1.517206 16 H 2.528947 2.768125 3.736805 3.179198 2.149771 17 H 3.025269 2.742717 3.759730 2.577592 2.146193 18 H 3.739510 3.466091 4.294983 3.772637 2.165625 19 O 2.641949 2.423585 2.689369 3.372128 1.486218 20 O 3.138458 2.820388 2.551535 3.826429 2.329608 21 O 4.053564 3.096068 3.445723 2.422713 3.049542 22 H 4.217131 3.196384 3.238615 2.584867 3.383950 6 7 8 9 10 6 C 0.000000 7 H 1.092021 0.000000 8 H 1.092539 1.751129 0.000000 9 C 1.527356 2.130236 2.150212 0.000000 10 H 2.149666 2.467424 3.048534 1.090554 0.000000 11 C 2.510054 2.690386 2.730213 1.521200 2.134735 12 H 2.765995 2.491888 3.085469 2.167256 2.483493 13 H 3.457037 3.692479 3.727001 2.154170 2.469259 14 H 2.757987 3.039036 2.524491 2.161512 3.049061 15 C 2.542522 2.830036 3.468774 3.060835 2.716285 16 H 3.472184 3.734350 4.278281 4.116285 3.784326 17 H 2.888042 3.368642 3.823680 2.860246 2.346187 18 H 2.723507 2.591260 3.750280 3.200832 2.667707 19 O 2.417401 2.479085 2.738465 3.820350 4.059075 20 O 2.795066 2.882758 2.592175 4.303343 4.809381 21 O 2.455493 3.365040 2.762832 1.420507 1.991892 22 H 2.677472 3.639937 2.587476 1.950357 2.798141 11 12 13 14 15 11 C 0.000000 12 H 1.089567 0.000000 13 H 1.088353 1.769443 0.000000 14 H 1.092583 1.763000 1.769744 0.000000 15 C 4.460329 4.633779 5.090030 5.060321 0.000000 16 H 5.534662 5.701278 6.167566 6.086989 1.088738 17 H 4.317324 4.656162 4.739031 5.003518 1.088177 18 H 4.378593 4.302377 5.015550 5.095567 1.089640 19 O 4.898521 4.936561 5.847729 5.083039 2.344913 20 O 5.147676 5.206631 6.172669 5.059541 3.546239 21 O 2.424358 3.367747 2.641388 2.744322 3.531444 22 H 2.576268 3.594384 2.863506 2.492048 4.180550 16 17 18 19 20 16 H 0.000000 17 H 1.762770 0.000000 18 H 1.769230 1.770826 0.000000 19 O 2.516073 3.315344 2.637371 0.000000 20 O 3.751221 4.416786 3.851090 1.295253 0.000000 21 O 4.440915 3.027143 4.020564 4.458232 4.879437 22 H 5.041836 3.813563 4.715842 4.672726 4.842182 21 22 21 O 0.000000 22 H 0.958161 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.045418 1.644903 -1.044209 2 6 0 -1.123547 1.069609 -1.122306 3 1 0 -1.204944 0.392422 -1.970230 4 1 0 -0.292200 1.749032 -1.291713 5 6 0 -0.881509 0.290290 0.156208 6 6 0 0.332968 -0.640015 0.101430 7 1 0 0.223445 -1.370264 0.905949 8 1 0 0.303263 -1.201667 -0.835217 9 6 0 1.705406 0.013141 0.251818 10 1 0 1.747284 0.547755 1.201419 11 6 0 2.808000 -1.034788 0.238333 12 1 0 2.682159 -1.748215 1.052178 13 1 0 3.780727 -0.557467 0.340701 14 1 0 2.793519 -1.593490 -0.700485 15 6 0 -0.886058 1.190105 1.377776 16 1 0 -1.852968 1.680574 1.477153 17 1 0 -0.124700 1.960313 1.271739 18 1 0 -0.688244 0.623564 2.287290 19 8 0 -2.066796 -0.576422 0.385881 20 8 0 -2.261754 -1.447297 -0.552867 21 8 0 1.946366 1.016696 -0.724223 22 1 0 2.003991 0.598665 -1.584456 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4625457 1.0085692 0.9198004 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 506.2766841837 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 = 506.2613175610 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.84D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006519 0.001313 -0.000509 Ang= 0.76 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050478290 A.U. after 15 cycles NFock= 15 Conv=0.46D-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 0.000292944 0.000110669 -0.000016285 2 6 -0.000014156 -0.000032381 0.000248998 3 1 0.000164872 -0.000284836 0.000237507 4 1 0.000064081 0.000204813 -0.000094924 5 6 -0.000366880 -0.000130344 -0.000030849 6 6 0.000156502 -0.000177474 0.000441408 7 1 -0.000033948 -0.000199649 -0.000257776 8 1 0.000265086 -0.000185023 0.000265331 9 6 0.000176209 0.000296244 -0.000232418 10 1 0.000091737 0.000327266 -0.000223869 11 6 0.000305335 0.000032454 0.000209961 12 1 0.000120907 -0.000190218 -0.000257232 13 1 -0.000187872 0.000215919 -0.000059972 14 1 -0.000049959 -0.000124662 0.000226960 15 6 0.000032283 -0.000291033 0.000079000 16 1 0.000313267 0.000074266 -0.000031641 17 1 -0.000357830 0.000040161 0.000186480 18 1 0.000010065 -0.000164719 -0.000228600 19 8 -0.000147663 0.001457567 -0.002075572 20 8 -0.000214401 -0.000967182 0.001647842 21 8 -0.000628274 0.000535271 -0.000821492 22 1 0.000007692 -0.000547109 0.000787144 ------------------------------------------------------------------- Cartesian Forces: Max 0.002075572 RMS 0.000471662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001817322 RMS 0.000324151 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.91D-05 DEPred=-6.75D-05 R= 2.84D-01 Trust test= 2.84D-01 RLast= 1.41D-01 DXMaxT set to 5.16D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00228 0.00259 0.00352 0.00390 0.00418 Eigenvalues --- 0.00481 0.01107 0.03204 0.03770 0.04136 Eigenvalues --- 0.04726 0.04752 0.05552 0.05577 0.05626 Eigenvalues --- 0.05714 0.05749 0.05754 0.06206 0.07068 Eigenvalues --- 0.07381 0.08937 0.12695 0.15525 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16022 0.16218 0.16573 0.16865 Eigenvalues --- 0.18740 0.20534 0.24373 0.25787 0.27631 Eigenvalues --- 0.28854 0.29518 0.29878 0.30217 0.33817 Eigenvalues --- 0.33884 0.33938 0.34094 0.34152 0.34169 Eigenvalues --- 0.34213 0.34239 0.34286 0.34324 0.34592 Eigenvalues --- 0.34999 0.37712 0.39664 0.53771 0.58045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.12828782D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54080 0.35832 0.10088 Iteration 1 RMS(Cart)= 0.01229903 RMS(Int)= 0.00004281 Iteration 2 RMS(Cart)= 0.00008237 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05877 0.00031 0.00004 0.00065 0.00069 2.05946 R2 2.05640 0.00037 -0.00005 0.00088 0.00083 2.05723 R3 2.05403 0.00007 -0.00021 0.00074 0.00053 2.05456 R4 2.86624 0.00040 -0.00131 0.00220 0.00089 2.86713 R5 2.89284 -0.00016 -0.00157 0.00113 -0.00044 2.89239 R6 2.86710 -0.00020 -0.00111 0.00097 -0.00014 2.86696 R7 2.80855 -0.00051 0.00253 -0.00301 -0.00048 2.80806 R8 2.06362 0.00032 0.00011 0.00062 0.00073 2.06435 R9 2.06460 0.00033 -0.00012 0.00090 0.00078 2.06538 R10 2.88628 0.00042 -0.00050 0.00107 0.00058 2.88686 R11 2.06085 0.00035 -0.00012 0.00086 0.00075 2.06160 R12 2.87465 -0.00009 -0.00123 0.00143 0.00021 2.87486 R13 2.68437 0.00007 0.00117 -0.00068 0.00048 2.68485 R14 2.05898 0.00033 0.00005 0.00074 0.00079 2.05977 R15 2.05669 0.00027 0.00004 0.00061 0.00065 2.05734 R16 2.06468 0.00026 -0.00006 0.00074 0.00068 2.06536 R17 2.05742 0.00032 -0.00003 0.00078 0.00075 2.05817 R18 2.05636 0.00030 0.00015 0.00055 0.00070 2.05705 R19 2.05912 0.00027 -0.00005 0.00072 0.00067 2.05979 R20 2.44767 0.00182 0.00249 -0.00016 0.00234 2.45001 R21 1.81066 0.00094 0.00018 0.00127 0.00145 1.81211 A1 1.89776 -0.00002 0.00027 -0.00071 -0.00043 1.89733 A2 1.90529 -0.00005 0.00093 -0.00134 -0.00040 1.90489 A3 1.92402 -0.00007 -0.00044 0.00001 -0.00043 1.92359 A4 1.90155 0.00012 -0.00010 0.00108 0.00098 1.90253 A5 1.92730 -0.00006 -0.00077 0.00079 0.00001 1.92732 A6 1.90762 0.00007 0.00013 0.00015 0.00028 1.90790 A7 1.99181 0.00041 0.00248 -0.00156 0.00092 1.99273 A8 1.95355 0.00011 0.00107 0.00031 0.00139 1.95494 A9 1.87825 -0.00023 -0.00043 -0.00042 -0.00085 1.87740 A10 1.97318 -0.00034 -0.00014 -0.00018 -0.00030 1.97287 A11 1.85859 -0.00011 -0.00214 0.00105 -0.00109 1.85751 A12 1.79163 0.00012 -0.00157 0.00114 -0.00043 1.79120 A13 1.87597 -0.00010 -0.00128 -0.00007 -0.00135 1.87462 A14 1.89813 -0.00008 -0.00017 0.00134 0.00117 1.89930 A15 2.03697 0.00009 0.00038 -0.00159 -0.00120 2.03577 A16 1.85991 0.00001 0.00066 -0.00060 0.00005 1.85997 A17 1.87921 -0.00023 -0.00108 -0.00050 -0.00159 1.87762 A18 1.90571 0.00030 0.00147 0.00141 0.00289 1.90859 A19 1.90697 -0.00005 0.00111 -0.00106 0.00005 1.90702 A20 1.93460 -0.00049 -0.00050 -0.00067 -0.00117 1.93343 A21 1.96805 0.00075 0.00047 0.00084 0.00131 1.96936 A22 1.89398 0.00026 0.00044 0.00032 0.00076 1.89474 A23 1.81879 -0.00012 -0.00016 -0.00004 -0.00020 1.81858 A24 1.93653 -0.00032 -0.00127 0.00061 -0.00065 1.93588 A25 1.93985 -0.00011 -0.00047 0.00017 -0.00030 1.93955 A26 1.92288 -0.00016 -0.00039 -0.00042 -0.00081 1.92207 A27 1.92866 0.00010 0.00009 0.00063 0.00072 1.92938 A28 1.89667 0.00010 0.00018 -0.00004 0.00014 1.89681 A29 1.88122 0.00003 0.00021 -0.00003 0.00018 1.88140 A30 1.89329 0.00003 0.00042 -0.00032 0.00010 1.89339 A31 1.92126 0.00002 -0.00003 0.00023 0.00019 1.92145 A32 1.91689 -0.00034 -0.00009 -0.00127 -0.00136 1.91553 A33 1.94244 0.00003 -0.00049 0.00062 0.00013 1.94256 A34 1.88747 0.00020 0.00002 0.00098 0.00100 1.88847 A35 1.89575 -0.00001 0.00046 -0.00056 -0.00010 1.89565 A36 1.89898 0.00012 0.00015 0.00002 0.00017 1.89915 A37 1.98246 -0.00153 -0.00269 -0.00161 -0.00430 1.97816 A38 1.89532 -0.00029 -0.00233 0.00124 -0.00109 1.89423 D1 3.05905 -0.00006 -0.00066 -0.00193 -0.00260 3.05645 D2 -0.95515 -0.00007 0.00239 -0.00330 -0.00091 -0.95607 D3 1.00068 0.00000 0.00082 -0.00202 -0.00121 0.99947 D4 0.96167 0.00005 -0.00022 -0.00157 -0.00179 0.95988 D5 -3.05253 0.00003 0.00283 -0.00293 -0.00011 -3.05264 D6 -1.09670 0.00010 0.00126 -0.00166 -0.00040 -1.09710 D7 -1.12994 -0.00011 0.00030 -0.00348 -0.00318 -1.13312 D8 1.13905 -0.00013 0.00335 -0.00485 -0.00150 1.13755 D9 3.09487 -0.00006 0.00178 -0.00357 -0.00179 3.09308 D10 -2.81973 0.00013 0.00641 0.00405 0.01046 -2.80928 D11 -0.81258 0.00004 0.00642 0.00399 0.01041 -0.80217 D12 1.35191 0.00044 0.00855 0.00582 0.01437 1.36629 D13 1.20425 -0.00009 0.00270 0.00520 0.00791 1.21215 D14 -3.07179 -0.00017 0.00272 0.00514 0.00786 -3.06393 D15 -0.90729 0.00023 0.00485 0.00697 0.01182 -0.89547 D16 -0.75014 0.00000 0.00587 0.00333 0.00920 -0.74095 D17 1.25701 -0.00008 0.00588 0.00326 0.00915 1.26615 D18 -2.86168 0.00032 0.00801 0.00510 0.01311 -2.84857 D19 1.06192 -0.00019 -0.00329 -0.00192 -0.00520 1.05671 D20 -1.01442 -0.00024 -0.00324 -0.00247 -0.00572 -1.02014 D21 -3.11842 -0.00018 -0.00305 -0.00206 -0.00511 -3.12353 D22 -2.94268 0.00018 0.00106 -0.00399 -0.00293 -2.94560 D23 1.26417 0.00013 0.00110 -0.00454 -0.00344 1.26073 D24 -0.83983 0.00019 0.00130 -0.00413 -0.00284 -0.84266 D25 -0.94756 -0.00004 -0.00239 -0.00219 -0.00458 -0.95214 D26 -3.02389 -0.00008 -0.00234 -0.00275 -0.00509 -3.02899 D27 1.15529 -0.00002 -0.00215 -0.00234 -0.00449 1.15080 D28 1.08146 0.00003 -0.00367 -0.00245 -0.00611 1.07534 D29 -1.06118 -0.00026 -0.00516 -0.00095 -0.00611 -1.06729 D30 -3.13837 0.00012 -0.00339 -0.00172 -0.00511 3.13971 D31 1.01228 -0.00018 -0.01961 -0.00056 -0.02017 0.99211 D32 3.09865 -0.00020 -0.01868 -0.00125 -0.01993 3.07873 D33 -1.00143 -0.00043 -0.02039 -0.00033 -0.02071 -1.02215 D34 -1.09754 0.00007 -0.01736 0.00099 -0.01637 -1.11392 D35 0.98883 0.00005 -0.01643 0.00030 -0.01613 0.97270 D36 -3.11126 -0.00019 -0.01814 0.00122 -0.01692 -3.12818 D37 -3.11028 0.00003 -0.01832 0.00124 -0.01708 -3.12736 D38 -1.02391 0.00001 -0.01738 0.00055 -0.01683 -1.04074 D39 1.15919 -0.00023 -0.01909 0.00147 -0.01762 1.14156 D40 -1.04349 0.00018 -0.00207 0.00444 0.00237 -1.04112 D41 3.13629 0.00023 -0.00173 0.00466 0.00293 3.13922 D42 1.04434 0.00022 -0.00206 0.00493 0.00288 1.04722 D43 1.05065 -0.00002 -0.00073 0.00293 0.00220 1.05285 D44 -1.05275 0.00003 -0.00039 0.00315 0.00276 -1.04999 D45 3.13849 0.00002 -0.00072 0.00342 0.00270 3.14119 D46 3.03893 -0.00019 -0.00136 0.00339 0.00204 3.04096 D47 0.93553 -0.00014 -0.00102 0.00361 0.00259 0.93812 D48 -1.15642 -0.00015 -0.00135 0.00388 0.00254 -1.15388 D49 -1.16589 0.00022 -0.00589 0.00757 0.00169 -1.16421 D50 3.05124 -0.00003 -0.00736 0.00844 0.00108 3.05232 D51 1.01615 -0.00011 -0.00718 0.00780 0.00062 1.01677 Item Value Threshold Converged? Maximum Force 0.001817 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.039060 0.001800 NO RMS Displacement 0.012306 0.001200 NO Predicted change in Energy=-2.935677D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.061565 1.640512 1.022710 2 6 0 1.134532 1.073738 1.106867 3 1 0 1.212798 0.400804 1.959025 4 1 0 0.309715 1.762109 1.273862 5 6 0 0.882765 0.288415 -0.166647 6 6 0 -0.337101 -0.633888 -0.103502 7 1 0 -0.227782 -1.375251 -0.898349 8 1 0 -0.314897 -1.183782 0.840779 9 6 0 -1.704367 0.026114 -0.272998 10 1 0 -1.729873 0.562501 -1.222635 11 6 0 -2.810867 -1.017929 -0.276680 12 1 0 -2.674211 -1.732391 -1.088429 13 1 0 -3.779968 -0.536292 -0.395548 14 1 0 -2.814407 -1.576402 0.662797 15 6 0 0.890730 1.179053 -1.394812 16 1 0 1.859695 1.665570 -1.497872 17 1 0 0.131139 1.952158 -1.293522 18 1 0 0.690881 0.606420 -2.300485 19 8 0 2.061038 -0.588147 -0.393361 20 8 0 2.251759 -1.448501 0.557586 21 8 0 -1.956851 1.029398 0.700778 22 1 0 -2.028031 0.609285 1.559836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089819 0.000000 3 H 1.770301 1.088640 0.000000 4 H 1.773934 1.087228 1.771484 0.000000 5 C 2.152280 1.517219 2.154073 2.138978 0.000000 6 C 3.492112 2.558648 2.779710 2.838362 1.530589 7 H 4.245752 3.445916 3.659813 3.853626 2.129903 8 H 3.695580 2.695931 2.468854 3.042363 2.148643 9 C 4.297370 3.325791 3.692177 3.076196 2.602569 10 H 4.536374 3.727299 4.336868 3.439691 2.831274 11 C 5.700555 4.674981 4.816748 4.457670 3.919383 12 H 6.185544 5.215381 5.380179 5.166793 4.193497 13 H 6.393235 5.385328 5.599096 4.979466 4.740635 14 H 5.852622 4.776459 4.669897 4.612938 4.223104 15 C 2.725475 2.515736 3.457979 2.792732 1.517132 16 H 2.528777 2.767813 3.737411 3.177147 2.150142 17 H 3.031271 2.745958 3.762412 2.580594 2.145421 18 H 3.740555 3.467745 4.296289 3.775826 2.165921 19 O 2.640489 2.423006 2.689099 3.372012 1.485963 20 O 3.129619 2.812755 2.542322 3.820026 2.327130 21 O 4.077348 3.118256 3.467706 2.450022 3.060212 22 H 4.251674 3.228421 3.271970 2.622182 3.399475 6 7 8 9 10 6 C 0.000000 7 H 1.092407 0.000000 8 H 1.092951 1.751804 0.000000 9 C 1.527661 2.129598 2.152898 0.000000 10 H 2.150261 2.473120 3.051121 1.090950 0.000000 11 C 2.509382 2.680761 2.739724 1.521309 2.135682 12 H 2.763851 2.479656 3.096639 2.167455 2.485218 13 H 3.456610 3.684385 3.735567 2.153936 2.468665 14 H 2.759093 3.027915 2.536410 2.162397 3.050570 15 C 2.542008 2.832316 3.469062 3.053238 2.697656 16 H 3.472418 3.736788 4.279830 4.109826 3.765305 17 H 2.884967 3.369961 3.819464 2.849596 2.323691 18 H 2.724306 2.595563 3.752859 3.191343 2.650234 19 O 2.416025 2.472497 2.742800 3.817077 4.047554 20 O 2.793354 2.876323 2.595765 4.302939 4.802782 21 O 2.457026 3.365891 2.759307 1.420763 1.992242 22 H 2.677950 3.636200 2.582045 1.950417 2.798791 11 12 13 14 15 11 C 0.000000 12 H 1.089984 0.000000 13 H 1.088697 1.770151 0.000000 14 H 1.092942 1.763740 1.770376 0.000000 15 C 4.447333 4.612936 5.075073 5.055129 0.000000 16 H 5.523281 5.680676 6.153789 6.084908 1.089134 17 H 4.302416 4.635509 4.721811 4.995414 1.088546 18 H 4.358501 4.273518 4.992301 5.082598 1.089996 19 O 4.892216 4.920873 5.841237 5.085478 2.344252 20 O 5.148939 5.201455 6.174328 5.068872 3.545179 21 O 2.424112 3.367988 2.641415 2.743545 3.538730 22 H 2.575549 3.593647 2.864465 2.490039 4.192105 16 17 18 19 20 16 H 0.000000 17 H 1.764029 0.000000 18 H 1.769778 1.771524 0.000000 19 O 2.517881 3.314808 2.634662 0.000000 20 O 3.751808 4.414534 3.850664 1.296489 0.000000 21 O 4.450258 3.031240 4.024546 4.467328 4.885988 22 H 5.057640 3.821907 4.721712 4.687142 4.853409 21 22 21 O 0.000000 22 H 0.958928 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.061561 1.649475 -1.021851 2 6 0 -1.138054 1.078035 -1.112945 3 1 0 -1.225455 0.406725 -1.965495 4 1 0 -0.310808 1.762368 -1.284459 5 6 0 -0.881918 0.289615 0.157781 6 6 0 0.332709 -0.638893 0.085261 7 1 0 0.224825 -1.380807 0.879790 8 1 0 0.301396 -1.187324 -0.859611 9 6 0 1.704469 0.013790 0.246590 10 1 0 1.739051 0.548690 1.196778 11 6 0 2.805547 -1.035965 0.241481 12 1 0 2.670578 -1.750860 1.053129 13 1 0 3.777897 -0.559513 0.354578 14 1 0 2.799964 -1.593115 -0.698772 15 6 0 -0.877124 1.178539 1.387204 16 1 0 -1.842851 1.669913 1.497368 17 1 0 -0.114227 1.947849 1.281943 18 1 0 -0.674241 0.603596 2.290736 19 8 0 -2.063185 -0.581164 0.391099 20 8 0 -2.264663 -1.439171 -0.559751 21 8 0 1.955683 1.017136 -0.727451 22 1 0 2.018987 0.597879 -1.587543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4637984 1.0067300 0.9194506 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 506.1375830527 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 = 506.1222315178 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.83D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002838 -0.000804 0.000236 Ang= -0.34 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) = -462.050510241 A.U. after 14 cycles NFock= 14 Conv=0.59D-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 0.000056987 0.000044061 -0.000015190 2 6 -0.000167378 0.000010618 0.000102809 3 1 0.000031297 -0.000035825 -0.000052735 4 1 0.000036473 0.000074416 -0.000039017 5 6 0.000164677 -0.000134971 -0.000056097 6 6 -0.000059170 -0.000075039 0.000087356 7 1 -0.000022336 -0.000035985 -0.000049733 8 1 0.000052171 0.000014126 0.000006888 9 6 0.000039996 0.000012255 -0.000010872 10 1 0.000012539 0.000013769 0.000019542 11 6 0.000041928 0.000019575 0.000041461 12 1 0.000030066 -0.000012430 -0.000043853 13 1 -0.000043833 0.000035822 0.000007338 14 1 -0.000000935 0.000010995 0.000024541 15 6 -0.000005721 0.000043709 0.000097862 16 1 0.000040308 -0.000010811 0.000004698 17 1 -0.000033511 0.000006784 0.000025176 18 1 0.000015341 -0.000056236 -0.000013895 19 8 -0.000205719 0.000679898 -0.000716829 20 8 0.000086242 -0.000593818 0.000659316 21 8 -0.000166814 0.000115213 -0.000191269 22 1 0.000097393 -0.000126128 0.000112503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716829 RMS 0.000177996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890004 RMS 0.000094153 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.20D-05 DEPred=-2.94D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 8.6800D-01 1.9903D-01 Trust test= 1.09D+00 RLast= 6.63D-02 DXMaxT set to 5.16D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00234 0.00260 0.00351 0.00394 0.00418 Eigenvalues --- 0.00480 0.01063 0.03251 0.03796 0.04192 Eigenvalues --- 0.04729 0.04795 0.05554 0.05581 0.05622 Eigenvalues --- 0.05687 0.05726 0.05759 0.06230 0.07083 Eigenvalues --- 0.07372 0.08926 0.12643 0.15827 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16101 0.16160 0.16686 0.16867 Eigenvalues --- 0.18741 0.20567 0.24500 0.26761 0.27413 Eigenvalues --- 0.29015 0.29547 0.29810 0.30139 0.33812 Eigenvalues --- 0.33824 0.33952 0.34051 0.34100 0.34156 Eigenvalues --- 0.34216 0.34235 0.34267 0.34313 0.34613 Eigenvalues --- 0.34901 0.37445 0.40170 0.52334 0.57252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.58284638D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06599 -0.07117 -0.00915 0.01433 Iteration 1 RMS(Cart)= 0.00234539 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05946 0.00007 0.00006 0.00024 0.00030 2.05976 R2 2.05723 -0.00002 0.00007 -0.00003 0.00003 2.05727 R3 2.05456 0.00001 0.00006 0.00007 0.00013 2.05469 R4 2.86713 0.00004 0.00000 0.00037 0.00037 2.86750 R5 2.89239 0.00003 -0.00014 0.00042 0.00028 2.89267 R6 2.86696 -0.00010 -0.00006 -0.00019 -0.00025 2.86672 R7 2.80806 -0.00014 0.00006 -0.00077 -0.00071 2.80735 R8 2.06435 0.00006 0.00006 0.00019 0.00025 2.06460 R9 2.06538 0.00000 0.00006 0.00003 0.00009 2.06547 R10 2.88686 0.00002 -0.00002 0.00023 0.00021 2.88707 R11 2.06160 -0.00001 0.00006 -0.00001 0.00005 2.06165 R12 2.87486 -0.00006 -0.00003 -0.00002 -0.00004 2.87482 R13 2.68485 -0.00005 0.00009 -0.00026 -0.00018 2.68468 R14 2.05977 0.00005 0.00007 0.00015 0.00022 2.05999 R15 2.05734 0.00005 0.00006 0.00018 0.00024 2.05758 R16 2.06536 0.00002 0.00006 0.00007 0.00013 2.06549 R17 2.05817 0.00003 0.00006 0.00012 0.00018 2.05834 R18 2.05705 0.00003 0.00007 0.00009 0.00016 2.05721 R19 2.05979 0.00004 0.00006 0.00014 0.00020 2.05999 R20 2.45001 0.00089 0.00030 0.00128 0.00158 2.45159 R21 1.81211 0.00015 0.00013 0.00031 0.00044 1.81255 A1 1.89733 0.00002 -0.00001 -0.00008 -0.00009 1.89724 A2 1.90489 -0.00003 0.00001 -0.00055 -0.00054 1.90435 A3 1.92359 -0.00001 -0.00004 -0.00023 -0.00028 1.92332 A4 1.90253 0.00006 0.00007 0.00082 0.00089 1.90342 A5 1.92732 -0.00007 -0.00002 -0.00028 -0.00030 1.92702 A6 1.90790 0.00003 0.00001 0.00032 0.00032 1.90822 A7 1.99273 0.00000 0.00007 -0.00021 -0.00014 1.99259 A8 1.95494 -0.00006 0.00016 -0.00065 -0.00049 1.95445 A9 1.87740 0.00005 -0.00004 0.00053 0.00049 1.87789 A10 1.97287 0.00005 -0.00001 0.00025 0.00024 1.97311 A11 1.85751 -0.00003 -0.00014 0.00013 -0.00001 1.85749 A12 1.79120 -0.00001 -0.00008 0.00007 -0.00001 1.79119 A13 1.87462 0.00002 -0.00006 0.00023 0.00017 1.87478 A14 1.89930 -0.00005 0.00006 -0.00038 -0.00032 1.89898 A15 2.03577 0.00001 -0.00022 0.00014 -0.00008 2.03569 A16 1.85997 0.00001 0.00006 -0.00002 0.00003 1.86000 A17 1.87762 -0.00004 -0.00006 -0.00026 -0.00032 1.87730 A18 1.90859 0.00004 0.00024 0.00028 0.00052 1.90912 A19 1.90702 0.00001 0.00007 0.00013 0.00020 1.90722 A20 1.93343 -0.00004 -0.00009 -0.00024 -0.00033 1.93310 A21 1.96936 0.00007 0.00001 0.00038 0.00039 1.96975 A22 1.89474 0.00002 0.00012 0.00003 0.00015 1.89490 A23 1.81858 -0.00001 -0.00004 0.00000 -0.00004 1.81854 A24 1.93588 -0.00004 -0.00006 -0.00029 -0.00035 1.93553 A25 1.93955 -0.00004 -0.00004 -0.00017 -0.00020 1.93935 A26 1.92207 -0.00001 -0.00010 0.00000 -0.00010 1.92197 A27 1.92938 -0.00001 0.00007 -0.00009 -0.00002 1.92937 A28 1.89681 0.00003 0.00002 0.00016 0.00018 1.89699 A29 1.88140 0.00003 0.00002 0.00020 0.00022 1.88162 A30 1.89339 0.00000 0.00002 -0.00009 -0.00007 1.89332 A31 1.92145 -0.00002 0.00001 -0.00014 -0.00013 1.92132 A32 1.91553 -0.00002 -0.00012 -0.00004 -0.00017 1.91536 A33 1.94256 -0.00005 0.00000 -0.00031 -0.00032 1.94225 A34 1.88847 0.00003 0.00009 0.00032 0.00041 1.88888 A35 1.89565 0.00002 0.00001 -0.00009 -0.00008 1.89557 A36 1.89915 0.00004 0.00002 0.00029 0.00031 1.89946 A37 1.97816 -0.00009 -0.00052 0.00004 -0.00048 1.97769 A38 1.89423 -0.00015 -0.00019 -0.00067 -0.00086 1.89337 D1 3.05645 -0.00002 -0.00001 -0.00215 -0.00216 3.05429 D2 -0.95607 0.00000 0.00019 -0.00259 -0.00240 -0.95847 D3 0.99947 -0.00001 0.00015 -0.00254 -0.00239 0.99708 D4 0.95988 0.00001 0.00005 -0.00173 -0.00168 0.95820 D5 -3.05264 0.00003 0.00025 -0.00217 -0.00192 -3.05456 D6 -1.09710 0.00001 0.00021 -0.00212 -0.00191 -1.09901 D7 -1.13312 -0.00004 -0.00002 -0.00277 -0.00279 -1.13591 D8 1.13755 -0.00002 0.00018 -0.00321 -0.00303 1.13451 D9 3.09308 -0.00004 0.00014 -0.00316 -0.00302 3.09006 D10 -2.80928 -0.00003 0.00009 0.00090 0.00099 -2.80828 D11 -0.80217 -0.00003 0.00015 0.00081 0.00096 -0.80122 D12 1.36629 -0.00001 0.00036 0.00098 0.00134 1.36763 D13 1.21215 0.00001 -0.00019 0.00179 0.00160 1.21375 D14 -3.06393 0.00000 -0.00013 0.00170 0.00157 -3.06236 D15 -0.89547 0.00003 0.00008 0.00187 0.00195 -0.89352 D16 -0.74095 0.00001 -0.00001 0.00152 0.00151 -0.73944 D17 1.26615 0.00001 0.00005 0.00142 0.00148 1.26763 D18 -2.84857 0.00003 0.00026 0.00159 0.00186 -2.84671 D19 1.05671 0.00002 -0.00051 -0.00007 -0.00058 1.05614 D20 -1.02014 0.00000 -0.00055 -0.00034 -0.00090 -1.02103 D21 -3.12353 0.00000 -0.00050 -0.00047 -0.00097 -3.12450 D22 -2.94560 0.00001 -0.00028 -0.00073 -0.00101 -2.94661 D23 1.26073 0.00000 -0.00032 -0.00101 -0.00133 1.25941 D24 -0.84266 -0.00001 -0.00026 -0.00113 -0.00140 -0.84406 D25 -0.95214 -0.00001 -0.00049 -0.00044 -0.00093 -0.95306 D26 -3.02899 -0.00002 -0.00053 -0.00071 -0.00125 -3.03023 D27 1.15080 -0.00003 -0.00048 -0.00084 -0.00132 1.14949 D28 1.07534 0.00004 -0.00048 0.00831 0.00783 1.08317 D29 -1.06729 0.00003 -0.00046 0.00819 0.00773 -1.05955 D30 3.13971 -0.00001 -0.00036 0.00783 0.00748 -3.13600 D31 0.99211 0.00002 -0.00164 0.00210 0.00045 0.99256 D32 3.07873 0.00003 -0.00150 0.00207 0.00057 3.07929 D33 -1.02215 -0.00001 -0.00164 0.00179 0.00015 -1.02200 D34 -1.11392 0.00001 -0.00137 0.00191 0.00054 -1.11338 D35 0.97270 0.00002 -0.00123 0.00188 0.00065 0.97335 D36 -3.12818 -0.00002 -0.00137 0.00160 0.00023 -3.12794 D37 -3.12736 0.00000 -0.00153 0.00193 0.00040 -3.12696 D38 -1.04074 0.00000 -0.00139 0.00190 0.00052 -1.04023 D39 1.14156 -0.00003 -0.00153 0.00162 0.00010 1.14166 D40 -1.04112 0.00001 0.00000 0.00031 0.00032 -1.04080 D41 3.13922 0.00000 0.00007 0.00022 0.00029 3.13952 D42 1.04722 0.00001 0.00006 0.00039 0.00045 1.04767 D43 1.05285 0.00001 0.00011 0.00035 0.00046 1.05331 D44 -1.04999 0.00001 0.00018 0.00026 0.00044 -1.04955 D45 3.14119 0.00001 0.00016 0.00043 0.00059 -3.14140 D46 3.04096 -0.00002 0.00010 0.00021 0.00031 3.04127 D47 0.93812 -0.00002 0.00017 0.00012 0.00029 0.93841 D48 -1.15388 -0.00001 0.00015 0.00029 0.00044 -1.15344 D49 -1.16421 0.00008 -0.00011 0.00609 0.00599 -1.15822 D50 3.05232 0.00004 -0.00017 0.00574 0.00557 3.05789 D51 1.01677 0.00004 -0.00027 0.00584 0.00558 1.02235 Item Value Threshold Converged? Maximum Force 0.000890 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.010868 0.001800 NO RMS Displacement 0.002347 0.001200 NO Predicted change in Energy=-2.025088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.062734 1.639540 1.023756 2 6 0 1.134568 1.074242 1.107417 3 1 0 1.211373 0.401114 1.959576 4 1 0 0.311062 1.764539 1.273357 5 6 0 0.882844 0.288865 -0.166306 6 6 0 -0.336922 -0.633798 -0.102904 7 1 0 -0.227245 -1.375922 -0.897177 8 1 0 -0.314624 -1.182834 0.841928 9 6 0 -1.704313 0.025800 -0.273937 10 1 0 -1.729716 0.560873 -1.224348 11 6 0 -2.810313 -1.018744 -0.276329 12 1 0 -2.672680 -1.734587 -1.086853 13 1 0 -3.779636 -0.537618 -0.396601 14 1 0 -2.814187 -1.575443 0.664278 15 6 0 0.890233 1.180178 -1.393823 16 1 0 1.858910 1.667600 -1.496309 17 1 0 0.129610 1.952339 -1.292173 18 1 0 0.691397 0.607508 -2.299821 19 8 0 2.060863 -0.587161 -0.393947 20 8 0 2.246520 -1.454252 0.553014 21 8 0 -1.957994 1.030222 0.698219 22 1 0 -2.024222 0.611031 1.558383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089979 0.000000 3 H 1.770388 1.088658 0.000000 4 H 1.773776 1.087294 1.772113 0.000000 5 C 2.152373 1.517416 2.154044 2.139435 0.000000 6 C 3.492245 2.558820 2.778863 2.840071 1.530737 7 H 4.245821 3.446191 3.659032 3.855319 2.130254 8 H 3.694683 2.695372 2.467122 3.043784 2.148572 9 C 4.298698 3.326652 3.691973 3.078809 2.602723 10 H 4.538740 3.728913 4.337383 3.442690 2.831768 11 C 5.701165 4.675193 4.815520 4.459953 3.919357 12 H 6.185754 5.215312 5.378459 5.168868 4.193270 13 H 6.394585 5.386053 5.598478 4.982218 4.740763 14 H 5.852325 4.775968 4.667945 4.614504 4.222979 15 C 2.725886 2.515377 3.457652 2.791194 1.517001 16 H 2.528450 2.766972 3.737170 3.174316 2.150006 17 H 3.032876 2.745729 3.761699 2.578786 2.145247 18 H 3.740563 3.467493 4.295979 3.775046 2.165657 19 O 2.639712 2.423299 2.690241 3.372270 1.485588 20 O 3.134792 2.817283 2.548006 3.824332 2.327121 21 O 4.079644 3.119827 3.468672 2.453287 3.060616 22 H 4.248161 3.224266 3.267123 2.620186 3.395493 6 7 8 9 10 6 C 0.000000 7 H 1.092541 0.000000 8 H 1.092998 1.751971 0.000000 9 C 1.527770 2.129549 2.153413 0.000000 10 H 2.150524 2.472980 3.051638 1.090976 0.000000 11 C 2.509168 2.680535 2.739688 1.521287 2.135795 12 H 2.763270 2.478865 3.095975 2.167379 2.485402 13 H 3.456558 3.684129 3.735849 2.153939 2.468608 14 H 2.759005 3.028237 2.536439 2.162417 3.050711 15 C 2.542222 2.833560 3.469018 3.052606 2.697479 16 H 3.472707 3.738185 4.279787 4.109290 3.765241 17 H 2.884462 3.370561 3.818513 2.848093 2.323331 18 H 2.724835 2.597173 3.753397 3.190927 2.649642 19 O 2.415834 2.472008 2.743201 3.816631 4.046731 20 O 2.788825 2.868572 2.591640 4.299243 4.798979 21 O 2.457363 3.366051 2.760241 1.420670 1.992149 22 H 2.675155 3.634127 2.579532 1.949932 2.798721 11 12 13 14 15 11 C 0.000000 12 H 1.090102 0.000000 13 H 1.088822 1.770461 0.000000 14 H 1.093010 1.764032 1.770490 0.000000 15 C 4.447257 4.613506 5.074737 5.054895 0.000000 16 H 5.523264 5.681359 6.153499 6.084678 1.089228 17 H 4.301444 4.635559 4.720608 4.993886 1.088628 18 H 4.359036 4.274777 4.992364 5.083334 1.090100 19 O 4.891672 4.919668 5.840710 5.085534 2.343845 20 O 5.142863 5.192907 6.168999 5.063381 3.545407 21 O 2.423727 3.367703 2.641047 2.742938 3.537163 22 H 2.576873 3.594397 2.867548 2.490811 4.187302 16 17 18 19 20 16 H 0.000000 17 H 1.764433 0.000000 18 H 1.769890 1.771871 0.000000 19 O 2.517923 3.314454 2.633443 0.000000 20 O 3.754455 4.414848 3.848107 1.297325 0.000000 21 O 4.448703 3.028209 4.023207 4.467657 4.885860 22 H 5.052346 3.816251 4.718086 4.683501 4.849268 21 22 21 O 0.000000 22 H 0.959161 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.062854 1.649731 -1.023017 2 6 0 -1.138249 1.079705 -1.113727 3 1 0 -1.224033 0.408750 -1.966743 4 1 0 -0.312164 1.765978 -1.283504 5 6 0 -0.882608 0.290384 0.156774 6 6 0 0.331821 -0.638585 0.083742 7 1 0 0.223257 -1.381753 0.877191 8 1 0 0.300611 -1.185547 -0.862039 9 6 0 1.703749 0.013417 0.247409 10 1 0 1.738024 0.546389 1.198722 11 6 0 2.804188 -1.036966 0.240648 12 1 0 2.667912 -1.753739 1.050578 13 1 0 3.776793 -0.561222 0.355725 14 1 0 2.799136 -1.591738 -0.701092 15 6 0 -0.877475 1.179193 1.386117 16 1 0 -1.842883 1.671520 1.495752 17 1 0 -0.113429 1.947527 1.281196 18 1 0 -0.675928 0.603613 2.289669 19 8 0 -2.063786 -0.579865 0.390129 20 8 0 -2.260049 -1.444009 -0.557388 21 8 0 1.956572 1.018484 -0.724302 22 1 0 2.015113 0.600722 -1.585719 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4614795 1.0078055 0.9194914 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 506.1395112355 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 = 506.1241556243 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.84D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000080 0.000121 -0.000107 Ang= -0.02 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) = -462.050511976 A.U. after 13 cycles NFock= 13 Conv=0.68D-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 -0.000018628 -0.000014306 -0.000002156 2 6 0.000016003 -0.000042093 0.000012269 3 1 0.000005602 0.000001736 -0.000007575 4 1 0.000024310 -0.000014877 -0.000013980 5 6 0.000017530 -0.000161699 -0.000066742 6 6 -0.000090209 0.000023734 0.000010882 7 1 -0.000008444 0.000029759 0.000030687 8 1 -0.000016959 0.000032247 -0.000051591 9 6 0.000049540 -0.000059582 -0.000026217 10 1 0.000025376 -0.000019942 0.000024447 11 6 -0.000029821 -0.000010933 -0.000026219 12 1 -0.000009033 0.000018047 0.000020150 13 1 0.000026654 -0.000014314 0.000009662 14 1 0.000004804 0.000027557 -0.000026280 15 6 -0.000008979 0.000045369 -0.000009141 16 1 -0.000026425 -0.000011533 0.000000659 17 1 0.000031277 -0.000017820 -0.000008500 18 1 0.000008452 0.000009547 0.000027416 19 8 -0.000058772 0.000193617 -0.000095763 20 8 0.000061794 -0.000058616 0.000158547 21 8 -0.000079278 0.000006443 0.000091165 22 1 0.000075204 0.000037661 -0.000051719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193617 RMS 0.000051493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163386 RMS 0.000033870 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.73D-06 DEPred=-2.03D-06 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 8.6800D-01 5.7719D-02 Trust test= 8.57D-01 RLast= 1.92D-02 DXMaxT set to 5.16D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00219 0.00323 0.00363 0.00415 0.00436 Eigenvalues --- 0.00508 0.00769 0.03254 0.03783 0.04186 Eigenvalues --- 0.04727 0.04795 0.05512 0.05557 0.05607 Eigenvalues --- 0.05658 0.05727 0.05760 0.06242 0.07314 Eigenvalues --- 0.07484 0.08942 0.12674 0.15811 0.15884 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16047 0.16240 0.16753 0.17914 Eigenvalues --- 0.18692 0.20657 0.24470 0.26607 0.27301 Eigenvalues --- 0.29176 0.29549 0.29990 0.30497 0.33577 Eigenvalues --- 0.33821 0.33933 0.34092 0.34101 0.34159 Eigenvalues --- 0.34212 0.34238 0.34288 0.34361 0.34583 Eigenvalues --- 0.36492 0.36586 0.40275 0.49375 0.55631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.60013126D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78490 0.44792 -0.14873 -0.07588 -0.00821 Iteration 1 RMS(Cart)= 0.00281119 RMS(Int)= 0.00001058 Iteration 2 RMS(Cart)= 0.00001046 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05976 -0.00002 0.00010 0.00010 0.00020 2.05996 R2 2.05727 -0.00001 0.00021 -0.00014 0.00007 2.05733 R3 2.05469 -0.00003 0.00015 -0.00009 0.00006 2.05475 R4 2.86750 -0.00004 0.00034 0.00004 0.00038 2.86788 R5 2.89267 0.00000 0.00006 0.00026 0.00031 2.89299 R6 2.86672 0.00001 0.00019 -0.00029 -0.00010 2.86662 R7 2.80735 -0.00009 -0.00037 -0.00080 -0.00117 2.80619 R8 2.06460 -0.00004 0.00011 0.00001 0.00012 2.06472 R9 2.06547 -0.00006 0.00020 -0.00020 0.00000 2.06546 R10 2.88707 -0.00007 0.00014 -0.00007 0.00007 2.88714 R11 2.06165 -0.00003 0.00019 -0.00016 0.00003 2.06168 R12 2.87482 -0.00001 0.00026 -0.00020 0.00006 2.87488 R13 2.68468 0.00006 -0.00003 -0.00016 -0.00019 2.68448 R14 2.05999 -0.00003 0.00014 0.00000 0.00014 2.06013 R15 2.05758 -0.00003 0.00010 0.00003 0.00013 2.05771 R16 2.06549 -0.00004 0.00015 -0.00010 0.00005 2.06554 R17 2.05834 -0.00003 0.00015 -0.00004 0.00011 2.05846 R18 2.05721 -0.00003 0.00011 -0.00005 0.00006 2.05727 R19 2.05999 -0.00003 0.00013 -0.00001 0.00012 2.06011 R20 2.45159 0.00016 -0.00016 0.00131 0.00114 2.45273 R21 1.81255 -0.00007 0.00023 0.00005 0.00028 1.81283 A1 1.89724 0.00000 -0.00012 -0.00002 -0.00014 1.89710 A2 1.90435 0.00000 -0.00013 -0.00042 -0.00055 1.90380 A3 1.92332 -0.00001 0.00003 -0.00028 -0.00024 1.92308 A4 1.90342 0.00001 0.00006 0.00077 0.00083 1.90425 A5 1.92702 0.00000 0.00020 -0.00032 -0.00012 1.92689 A6 1.90822 -0.00001 -0.00004 0.00027 0.00023 1.90845 A7 1.99259 -0.00002 -0.00023 -0.00018 -0.00041 1.99218 A8 1.95445 0.00004 0.00028 -0.00067 -0.00040 1.95405 A9 1.87789 -0.00008 -0.00021 -0.00004 -0.00025 1.87764 A10 1.97311 -0.00003 -0.00009 0.00019 0.00011 1.97321 A11 1.85749 0.00010 0.00011 0.00078 0.00088 1.85837 A12 1.79119 -0.00001 0.00016 0.00003 0.00020 1.79139 A13 1.87478 0.00001 -0.00009 0.00030 0.00021 1.87499 A14 1.89898 0.00002 0.00036 -0.00041 -0.00005 1.89893 A15 2.03569 -0.00004 -0.00044 0.00017 -0.00028 2.03541 A16 1.86000 0.00000 -0.00008 0.00007 -0.00001 1.85999 A17 1.87730 0.00001 -0.00006 -0.00017 -0.00023 1.87707 A18 1.90912 -0.00001 0.00032 0.00006 0.00038 1.90950 A19 1.90722 0.00000 -0.00019 0.00014 -0.00005 1.90717 A20 1.93310 0.00002 -0.00012 -0.00014 -0.00026 1.93284 A21 1.96975 -0.00003 0.00007 0.00026 0.00033 1.97008 A22 1.89490 -0.00001 0.00012 -0.00002 0.00009 1.89499 A23 1.81854 0.00001 -0.00003 0.00006 0.00003 1.81857 A24 1.93553 0.00001 0.00015 -0.00028 -0.00013 1.93540 A25 1.93935 0.00001 0.00005 -0.00013 -0.00008 1.93927 A26 1.92197 0.00000 -0.00012 0.00004 -0.00008 1.92189 A27 1.92937 -0.00002 0.00017 -0.00024 -0.00007 1.92930 A28 1.89699 0.00000 -0.00003 0.00018 0.00014 1.89713 A29 1.88162 0.00000 -0.00004 0.00023 0.00019 1.88181 A30 1.89332 0.00000 -0.00003 -0.00007 -0.00010 1.89322 A31 1.92132 0.00000 0.00008 -0.00015 -0.00008 1.92125 A32 1.91536 0.00001 -0.00029 0.00011 -0.00018 1.91519 A33 1.94225 -0.00001 0.00018 -0.00040 -0.00022 1.94203 A34 1.88888 -0.00001 0.00016 0.00020 0.00036 1.88924 A35 1.89557 0.00000 -0.00008 -0.00004 -0.00012 1.89545 A36 1.89946 0.00000 -0.00005 0.00030 0.00025 1.89971 A37 1.97769 -0.00001 -0.00057 0.00011 -0.00046 1.97723 A38 1.89337 0.00000 0.00029 -0.00076 -0.00047 1.89290 D1 3.05429 0.00003 0.00011 -0.00188 -0.00176 3.05253 D2 -0.95847 0.00000 0.00004 -0.00239 -0.00235 -0.96081 D3 0.99708 -0.00003 0.00026 -0.00271 -0.00245 0.99463 D4 0.95820 0.00003 0.00012 -0.00147 -0.00136 0.95685 D5 -3.05456 0.00000 0.00004 -0.00198 -0.00194 -3.05650 D6 -1.09901 -0.00003 0.00026 -0.00231 -0.00205 -1.10105 D7 -1.13591 0.00002 -0.00005 -0.00240 -0.00245 -1.13836 D8 1.13451 0.00000 -0.00013 -0.00291 -0.00303 1.13148 D9 3.09006 -0.00003 0.00009 -0.00323 -0.00314 3.08692 D10 -2.80828 0.00001 0.00052 0.00013 0.00065 -2.80763 D11 -0.80122 0.00002 0.00057 0.00015 0.00072 -0.80050 D12 1.36763 0.00001 0.00096 0.00001 0.00097 1.36860 D13 1.21375 0.00000 0.00042 0.00107 0.00150 1.21525 D14 -3.06236 0.00001 0.00047 0.00110 0.00156 -3.06080 D15 -0.89352 0.00000 0.00086 0.00096 0.00182 -0.89171 D16 -0.73944 -0.00003 0.00021 0.00049 0.00070 -0.73874 D17 1.26763 -0.00002 0.00025 0.00052 0.00077 1.26840 D18 -2.84671 -0.00004 0.00065 0.00038 0.00102 -2.84569 D19 1.05614 -0.00002 -0.00059 0.00001 -0.00057 1.05556 D20 -1.02103 -0.00002 -0.00065 -0.00021 -0.00086 -1.02189 D21 -3.12450 -0.00002 -0.00052 -0.00040 -0.00092 -3.12541 D22 -2.94661 -0.00004 -0.00073 -0.00068 -0.00141 -2.94802 D23 1.25941 -0.00004 -0.00080 -0.00089 -0.00170 1.25771 D24 -0.84406 -0.00004 -0.00067 -0.00109 -0.00175 -0.84581 D25 -0.95306 0.00006 -0.00056 0.00034 -0.00022 -0.95328 D26 -3.03023 0.00006 -0.00062 0.00012 -0.00050 -3.03074 D27 1.14949 0.00006 -0.00049 -0.00007 -0.00056 1.14893 D28 1.08317 -0.00007 -0.00246 -0.00760 -0.01006 1.07311 D29 -1.05955 -0.00005 -0.00214 -0.00780 -0.00994 -1.06950 D30 -3.13600 -0.00005 -0.00216 -0.00836 -0.01052 3.13666 D31 0.99256 0.00000 -0.00127 0.00230 0.00102 0.99359 D32 3.07929 0.00000 -0.00132 0.00227 0.00095 3.08024 D33 -1.02200 0.00001 -0.00116 0.00198 0.00082 -1.02118 D34 -1.11338 0.00000 -0.00082 0.00193 0.00111 -1.11227 D35 0.97335 0.00000 -0.00087 0.00191 0.00104 0.97439 D36 -3.12794 0.00001 -0.00070 0.00162 0.00091 -3.12703 D37 -3.12696 0.00000 -0.00086 0.00192 0.00106 -3.12590 D38 -1.04023 0.00000 -0.00091 0.00189 0.00098 -1.03925 D39 1.14166 0.00001 -0.00074 0.00160 0.00086 1.14252 D40 -1.04080 0.00000 0.00076 -0.00013 0.00063 -1.04017 D41 3.13952 -0.00001 0.00085 -0.00030 0.00055 3.14007 D42 1.04767 0.00000 0.00086 -0.00009 0.00078 1.04845 D43 1.05331 0.00000 0.00053 -0.00006 0.00047 1.05378 D44 -1.04955 -0.00001 0.00062 -0.00023 0.00039 -1.04916 D45 -3.14140 0.00000 0.00063 -0.00001 0.00062 -3.14079 D46 3.04127 0.00001 0.00064 -0.00015 0.00049 3.04176 D47 0.93841 0.00000 0.00073 -0.00032 0.00041 0.93882 D48 -1.15344 0.00001 0.00074 -0.00011 0.00064 -1.15280 D49 -1.15822 0.00003 0.00006 0.00753 0.00760 -1.15062 D50 3.05789 0.00005 0.00028 0.00719 0.00747 3.06536 D51 1.02235 0.00005 0.00008 0.00732 0.00741 1.02976 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.013412 0.001800 NO RMS Displacement 0.002814 0.001200 NO Predicted change in Energy=-1.930237D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.063629 1.635946 1.024804 2 6 0 1.134337 1.072173 1.107633 3 1 0 1.209689 0.398340 1.959411 4 1 0 0.312245 1.764332 1.273043 5 6 0 0.882395 0.287736 -0.166863 6 6 0 -0.337759 -0.634695 -0.103541 7 1 0 -0.228441 -1.376961 -0.897818 8 1 0 -0.315643 -1.183689 0.841317 9 6 0 -1.704782 0.025615 -0.275100 10 1 0 -1.729939 0.559628 -1.226133 11 6 0 -2.811207 -1.018527 -0.276199 12 1 0 -2.673544 -1.735676 -1.085662 13 1 0 -3.780339 -0.537098 -0.397415 14 1 0 -2.815598 -1.573654 0.665368 15 6 0 0.889174 1.180584 -1.393203 16 1 0 1.857568 1.668853 -1.494960 17 1 0 0.127700 1.951820 -1.290565 18 1 0 0.691125 0.608629 -2.299901 19 8 0 2.060356 -0.587098 -0.395366 20 8 0 2.253278 -1.447155 0.557369 21 8 0 -1.958158 1.031124 0.695863 22 1 0 -2.017827 0.613262 1.557318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090085 0.000000 3 H 1.770416 1.088693 0.000000 4 H 1.773543 1.087327 1.772693 0.000000 5 C 2.152454 1.517616 2.154158 2.139799 0.000000 6 C 3.492225 2.558791 2.778044 2.841272 1.530903 7 H 4.245900 3.446340 3.658370 3.856515 2.130602 8 H 3.693906 2.694861 2.465682 3.044907 2.148676 9 C 4.299284 3.326835 3.691356 3.080305 2.602673 10 H 4.540521 3.730046 4.337639 3.444954 2.832007 11 C 5.701128 4.674755 4.813842 4.460987 3.919307 12 H 6.185686 5.214837 5.376430 5.169960 4.193219 13 H 6.395060 5.385997 5.597326 4.983598 4.740737 14 H 5.851289 4.774723 4.665431 4.614631 4.222858 15 C 2.726437 2.515163 3.457551 2.789710 1.516949 16 H 2.528389 2.766330 3.737195 3.171590 2.149951 17 H 3.034556 2.745624 3.761162 2.577071 2.145098 18 H 3.740696 3.467362 4.295912 3.774272 2.165504 19 O 2.637957 2.422746 2.690668 3.371751 1.484971 20 O 3.124096 2.811021 2.541782 3.820138 2.326731 21 O 4.080292 3.120058 3.468750 2.454681 3.060337 22 H 4.241195 3.216979 3.259560 2.614385 3.389698 6 7 8 9 10 6 C 0.000000 7 H 1.092604 0.000000 8 H 1.092996 1.752013 0.000000 9 C 1.527808 2.129456 2.153720 0.000000 10 H 2.150532 2.472381 3.051842 1.090994 0.000000 11 C 2.509001 2.680590 2.739336 1.521318 2.135905 12 H 2.762719 2.478405 3.094776 2.167408 2.485668 13 H 3.456479 3.683986 3.735861 2.153960 2.468547 14 H 2.759085 3.029128 2.536298 2.162418 3.050791 15 C 2.542407 2.834697 3.469070 3.051674 2.696896 16 H 3.473016 3.739652 4.279957 4.108361 3.764685 17 H 2.883702 3.370737 3.817445 2.845949 2.322320 18 H 2.725519 2.598848 3.754096 3.190626 2.648948 19 O 2.416274 2.472839 2.744207 3.816562 4.046169 20 O 2.794703 2.877746 2.597960 4.304451 4.803548 21 O 2.457579 3.366097 2.761233 1.420568 1.992099 22 H 2.671793 3.631884 2.576649 1.949636 2.798813 11 12 13 14 15 11 C 0.000000 12 H 1.090176 0.000000 13 H 1.088891 1.770669 0.000000 14 H 1.093039 1.764239 1.770503 0.000000 15 C 4.447089 4.614338 5.074089 5.054589 0.000000 16 H 5.523120 5.682369 6.152790 6.084353 1.089288 17 H 4.299892 4.635362 4.718601 4.991757 1.088660 18 H 4.359969 4.276814 4.992608 5.084514 1.090163 19 O 4.892081 4.919913 5.840909 5.086587 2.343511 20 O 5.150492 5.201574 6.176111 5.071604 3.545494 21 O 2.423565 3.367609 2.641007 2.742444 3.534662 22 H 2.579530 3.596223 2.872413 2.492913 4.180680 16 17 18 19 20 16 H 0.000000 17 H 1.764735 0.000000 18 H 1.769914 1.772108 0.000000 19 O 2.517845 3.314006 2.632833 0.000000 20 O 3.752086 4.414291 3.851047 1.297930 0.000000 21 O 4.445916 3.023967 4.021417 4.467423 4.888480 22 H 5.044736 3.808603 4.713446 4.678184 4.846396 21 22 21 O 0.000000 22 H 0.959309 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.064542 1.643880 -1.024732 2 6 0 -1.138828 1.075317 -1.114593 3 1 0 -1.223875 0.402347 -1.966139 4 1 0 -0.314360 1.763272 -1.285621 5 6 0 -0.881733 0.288888 0.157646 6 6 0 0.333101 -0.639854 0.084999 7 1 0 0.225684 -1.381970 0.879676 8 1 0 0.301263 -1.188214 -0.859949 9 6 0 1.704759 0.013231 0.246957 10 1 0 1.739604 0.546592 1.198051 11 6 0 2.805703 -1.036663 0.239495 12 1 0 2.670183 -1.753522 1.049576 13 1 0 3.778187 -0.560356 0.353911 14 1 0 2.800362 -1.591296 -0.702358 15 6 0 -0.874952 1.181097 1.384452 16 1 0 -1.840023 1.674351 1.493484 17 1 0 -0.110233 1.948409 1.276673 18 1 0 -0.673311 0.607628 2.289399 19 8 0 -2.062550 -0.579918 0.394258 20 8 0 -2.266867 -1.438443 -0.557483 21 8 0 1.956319 1.017931 -0.725315 22 1 0 2.007552 0.600229 -1.587391 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4651953 1.0067620 0.9192430 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 506.1331772225 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 = 506.1178164909 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.84D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000488 -0.000357 0.000206 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) = -462.050512441 A.U. after 13 cycles NFock= 13 Conv=0.88D-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 -0.000062827 -0.000059615 -0.000000853 2 6 0.000029099 0.000025136 -0.000013712 3 1 -0.000024045 0.000085780 -0.000026156 4 1 0.000016404 -0.000071734 0.000000610 5 6 -0.000002551 0.000116659 0.000151032 6 6 0.000063902 0.000039528 -0.000118764 7 1 0.000009502 0.000056391 0.000059727 8 1 -0.000019055 0.000020888 -0.000015718 9 6 0.000019134 -0.000140774 -0.000047982 10 1 0.000026462 -0.000040123 0.000037572 11 6 -0.000070402 -0.000012639 -0.000050154 12 1 -0.000030794 0.000040437 0.000056099 13 1 0.000068213 -0.000044048 0.000010420 14 1 0.000006200 0.000032497 -0.000055290 15 6 -0.000007646 0.000007082 -0.000089838 16 1 -0.000079042 -0.000013429 0.000009420 17 1 0.000064747 -0.000031464 -0.000042048 18 1 -0.000002744 0.000051598 0.000038405 19 8 0.000030548 -0.000294015 0.000285902 20 8 -0.000050544 0.000165753 -0.000291368 21 8 -0.000024315 -0.000067676 0.000258127 22 1 0.000039752 0.000133767 -0.000155431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294015 RMS 0.000092356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331633 RMS 0.000055376 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.65D-07 DEPred=-1.93D-06 R= 2.41D-01 Trust test= 2.41D-01 RLast= 2.39D-02 DXMaxT set to 5.16D-01 ITU= 0 1 1 0 1 1 0 Eigenvalues --- 0.00241 0.00316 0.00363 0.00407 0.00433 Eigenvalues --- 0.00649 0.00727 0.03305 0.03743 0.04186 Eigenvalues --- 0.04732 0.04794 0.05553 0.05578 0.05609 Eigenvalues --- 0.05690 0.05730 0.05764 0.06249 0.07397 Eigenvalues --- 0.08185 0.08934 0.12696 0.15884 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16031 0.16153 0.16570 0.17000 0.18082 Eigenvalues --- 0.18789 0.20845 0.24303 0.26640 0.27589 Eigenvalues --- 0.28865 0.29498 0.29745 0.30751 0.33818 Eigenvalues --- 0.33916 0.33942 0.34051 0.34103 0.34155 Eigenvalues --- 0.34210 0.34238 0.34277 0.34352 0.34596 Eigenvalues --- 0.34806 0.36638 0.41557 0.52039 0.55651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.08351272D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.61299 0.39957 -0.04127 0.03439 -0.00568 Iteration 1 RMS(Cart)= 0.00148838 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000195 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 2.05996 -0.00008 -0.00009 -0.00011 -0.00020 2.05976 R2 2.05733 -0.00008 -0.00005 -0.00008 -0.00013 2.05720 R3 2.05475 -0.00006 -0.00003 -0.00012 -0.00015 2.05460 R4 2.86788 -0.00005 -0.00015 0.00000 -0.00016 2.86772 R5 2.89299 -0.00008 -0.00009 -0.00011 -0.00021 2.89278 R6 2.86662 0.00008 0.00005 0.00012 0.00017 2.86679 R7 2.80619 0.00006 0.00043 -0.00035 0.00008 2.80627 R8 2.06472 -0.00008 -0.00006 -0.00014 -0.00020 2.06452 R9 2.06546 -0.00002 -0.00002 -0.00007 -0.00009 2.06538 R10 2.88714 -0.00008 -0.00004 -0.00017 -0.00021 2.88693 R11 2.06168 -0.00005 -0.00003 -0.00008 -0.00011 2.06157 R12 2.87488 0.00001 -0.00002 0.00002 0.00000 2.87488 R13 2.68448 0.00011 0.00005 0.00014 0.00018 2.68467 R14 2.06013 -0.00007 -0.00007 -0.00010 -0.00017 2.05997 R15 2.05771 -0.00008 -0.00007 -0.00013 -0.00019 2.05751 R16 2.06554 -0.00006 -0.00004 -0.00012 -0.00015 2.06539 R17 2.05846 -0.00008 -0.00006 -0.00011 -0.00017 2.05828 R18 2.05727 -0.00007 -0.00004 -0.00012 -0.00016 2.05711 R19 2.06011 -0.00006 -0.00006 -0.00009 -0.00015 2.05996 R20 2.45273 -0.00033 -0.00051 -0.00001 -0.00052 2.45221 R21 1.81283 -0.00020 -0.00014 -0.00017 -0.00031 1.81252 A1 1.89710 -0.00002 0.00006 -0.00006 0.00000 1.89711 A2 1.90380 0.00003 0.00021 -0.00001 0.00020 1.90400 A3 1.92308 -0.00002 0.00011 -0.00012 -0.00001 1.92306 A4 1.90425 -0.00004 -0.00034 0.00004 -0.00030 1.90395 A5 1.92689 0.00007 0.00005 0.00025 0.00030 1.92719 A6 1.90845 -0.00003 -0.00009 -0.00010 -0.00019 1.90826 A7 1.99218 0.00001 0.00010 0.00000 0.00010 1.99228 A8 1.95405 -0.00002 0.00010 0.00007 0.00017 1.95422 A9 1.87764 0.00006 0.00013 -0.00002 0.00011 1.87775 A10 1.97321 0.00002 -0.00003 -0.00007 -0.00010 1.97312 A11 1.85837 -0.00008 -0.00029 -0.00005 -0.00034 1.85803 A12 1.79139 0.00001 -0.00005 0.00008 0.00004 1.79142 A13 1.87499 -0.00003 -0.00002 -0.00007 -0.00009 1.87490 A14 1.89893 -0.00001 -0.00002 0.00001 0.00000 1.89893 A15 2.03541 0.00007 0.00012 0.00012 0.00024 2.03566 A16 1.85999 0.00001 0.00000 -0.00001 -0.00001 1.85998 A17 1.87707 0.00001 0.00015 0.00000 0.00015 1.87722 A18 1.90950 -0.00005 -0.00024 -0.00006 -0.00030 1.90919 A19 1.90717 -0.00002 0.00001 -0.00023 -0.00022 1.90695 A20 1.93284 0.00006 0.00014 0.00009 0.00023 1.93307 A21 1.97008 -0.00006 -0.00017 0.00004 -0.00014 1.96994 A22 1.89499 -0.00002 -0.00006 -0.00005 -0.00011 1.89489 A23 1.81857 0.00002 -0.00001 0.00006 0.00005 1.81862 A24 1.93540 0.00002 0.00008 0.00007 0.00015 1.93556 A25 1.93927 0.00003 0.00004 0.00011 0.00015 1.93942 A26 1.92189 0.00001 0.00005 0.00000 0.00005 1.92194 A27 1.92930 -0.00001 0.00001 -0.00009 -0.00008 1.92922 A28 1.89713 -0.00002 -0.00006 -0.00001 -0.00007 1.89707 A29 1.88181 -0.00001 -0.00008 0.00003 -0.00005 1.88176 A30 1.89322 0.00000 0.00003 -0.00004 -0.00001 1.89321 A31 1.92125 0.00000 0.00002 0.00000 0.00003 1.92127 A32 1.91519 0.00005 0.00010 0.00007 0.00017 1.91536 A33 1.94203 0.00002 0.00008 0.00006 0.00014 1.94217 A34 1.88924 -0.00003 -0.00016 -0.00006 -0.00022 1.88902 A35 1.89545 -0.00001 0.00004 -0.00002 0.00002 1.89548 A36 1.89971 -0.00004 -0.00010 -0.00006 -0.00016 1.89956 A37 1.97723 0.00010 0.00031 -0.00006 0.00025 1.97748 A38 1.89290 0.00008 0.00022 0.00020 0.00042 1.89332 D1 3.05253 -0.00002 0.00075 -0.00067 0.00009 3.05262 D2 -0.96081 0.00000 0.00090 -0.00070 0.00019 -0.96062 D3 0.99463 0.00003 0.00097 -0.00058 0.00038 0.99501 D4 0.95685 -0.00003 0.00057 -0.00068 -0.00010 0.95675 D5 -3.05650 -0.00002 0.00072 -0.00071 0.00000 -3.05649 D6 -1.10105 0.00002 0.00079 -0.00059 0.00019 -1.10086 D7 -1.13836 -0.00001 0.00102 -0.00081 0.00021 -1.13816 D8 1.13148 0.00000 0.00116 -0.00085 0.00031 1.13179 D9 3.08692 0.00004 0.00123 -0.00073 0.00050 3.08742 D10 -2.80763 -0.00001 -0.00068 -0.00063 -0.00131 -2.80894 D11 -0.80050 -0.00001 -0.00070 -0.00067 -0.00137 -0.80187 D12 1.36860 -0.00004 -0.00094 -0.00065 -0.00160 1.36700 D13 1.21525 0.00000 -0.00089 -0.00066 -0.00155 1.21370 D14 -3.06080 -0.00001 -0.00091 -0.00070 -0.00161 -3.06241 D15 -0.89171 -0.00003 -0.00115 -0.00069 -0.00184 -0.89354 D16 -0.73874 0.00002 -0.00065 -0.00069 -0.00135 -0.74008 D17 1.26840 0.00002 -0.00067 -0.00074 -0.00141 1.26699 D18 -2.84569 -0.00001 -0.00091 -0.00072 -0.00163 -2.84733 D19 1.05556 0.00001 0.00039 -0.00042 -0.00003 1.05554 D20 -1.02189 0.00002 0.00051 -0.00039 0.00012 -1.02177 D21 -3.12541 0.00002 0.00052 -0.00041 0.00011 -3.12530 D22 -2.94802 0.00002 0.00060 -0.00042 0.00017 -2.94785 D23 1.25771 0.00003 0.00071 -0.00039 0.00032 1.25803 D24 -0.84581 0.00003 0.00072 -0.00041 0.00031 -0.84550 D25 -0.95328 -0.00006 0.00022 -0.00047 -0.00025 -0.95353 D26 -3.03074 -0.00004 0.00034 -0.00044 -0.00010 -3.03084 D27 1.14893 -0.00005 0.00034 -0.00045 -0.00011 1.14882 D28 1.07311 0.00004 0.00421 0.00010 0.00432 1.07742 D29 -1.06950 0.00004 0.00418 0.00015 0.00433 -1.06517 D30 3.13666 0.00005 0.00436 0.00021 0.00457 3.14123 D31 0.99359 0.00000 0.00042 -0.00086 -0.00044 0.99315 D32 3.08024 0.00000 0.00045 -0.00101 -0.00057 3.07968 D33 -1.02118 0.00002 0.00053 -0.00081 -0.00029 -1.02146 D34 -1.11227 -0.00001 0.00025 -0.00085 -0.00060 -1.11286 D35 0.97439 -0.00001 0.00028 -0.00100 -0.00073 0.97366 D36 -3.12703 0.00001 0.00035 -0.00080 -0.00045 -3.12748 D37 -3.12590 0.00000 0.00029 -0.00081 -0.00051 -3.12641 D38 -1.03925 -0.00001 0.00032 -0.00096 -0.00064 -1.03989 D39 1.14252 0.00002 0.00040 -0.00076 -0.00036 1.14216 D40 -1.04017 -0.00001 -0.00029 0.00003 -0.00027 -1.04044 D41 3.14007 -0.00001 -0.00028 -0.00003 -0.00031 3.13976 D42 1.04845 -0.00001 -0.00036 0.00008 -0.00028 1.04816 D43 1.05378 -0.00001 -0.00023 -0.00023 -0.00046 1.05332 D44 -1.04916 -0.00001 -0.00022 -0.00029 -0.00051 -1.04967 D45 -3.14079 -0.00001 -0.00030 -0.00018 -0.00048 -3.14126 D46 3.04176 0.00001 -0.00023 -0.00014 -0.00037 3.04139 D47 0.93882 0.00001 -0.00022 -0.00020 -0.00042 0.93840 D48 -1.15280 0.00001 -0.00030 -0.00009 -0.00039 -1.15319 D49 -1.15062 -0.00001 -0.00286 0.00349 0.00063 -1.14999 D50 3.06536 0.00003 -0.00278 0.00371 0.00093 3.06629 D51 1.02976 0.00004 -0.00275 0.00370 0.00095 1.03071 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.006477 0.001800 NO RMS Displacement 0.001488 0.001200 NO Predicted change in Energy=-7.641661D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.062822 1.637148 1.024667 2 6 0 1.133677 1.073320 1.107375 3 1 0 1.208601 0.400281 1.959729 4 1 0 0.311297 1.765224 1.271895 5 6 0 0.882481 0.288180 -0.166737 6 6 0 -0.337499 -0.634315 -0.103665 7 1 0 -0.228210 -1.376034 -0.898311 8 1 0 -0.315111 -1.183834 0.840829 9 6 0 -1.704695 0.025656 -0.274153 10 1 0 -1.730030 0.560651 -1.224564 11 6 0 -2.810970 -1.018644 -0.276422 12 1 0 -2.673618 -1.734603 -1.086870 13 1 0 -3.780148 -0.537267 -0.396550 14 1 0 -2.814893 -1.575077 0.664282 15 6 0 0.889901 1.180166 -1.393813 16 1 0 1.858236 1.668380 -1.495408 17 1 0 0.128541 1.951539 -1.292287 18 1 0 0.692276 0.607719 -2.300198 19 8 0 2.060430 -0.587050 -0.394062 20 8 0 2.249851 -1.449927 0.556449 21 8 0 -1.957977 1.030134 0.698042 22 1 0 -2.016701 0.611845 1.559171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089978 0.000000 3 H 1.770275 1.088624 0.000000 4 H 1.773518 1.087248 1.772383 0.000000 5 C 2.152293 1.517533 2.154246 2.139526 0.000000 6 C 3.492022 2.558709 2.778202 2.840930 1.530792 7 H 4.245696 3.446280 3.658977 3.855951 2.130362 8 H 3.694090 2.695325 2.466385 3.045512 2.148544 9 C 4.298608 3.326045 3.690239 3.079056 2.602679 10 H 4.539120 3.728483 4.336011 3.442429 2.831687 11 C 5.700869 4.674553 4.813592 4.460466 3.919362 12 H 6.185561 5.214848 5.376906 5.169359 4.193344 13 H 6.394391 5.385300 5.596308 4.982479 4.740705 14 H 5.851527 4.775096 4.665696 4.615177 4.222901 15 C 2.726467 2.515310 3.457750 2.789816 1.517040 16 H 2.528559 2.766508 3.737389 3.171808 2.149981 17 H 3.034561 2.745896 3.761454 2.577429 2.145239 18 H 3.740702 3.467445 4.296115 3.774230 2.165627 19 O 2.638154 2.422811 2.690867 3.371657 1.485015 20 O 3.127977 2.813563 2.544929 3.821917 2.326739 21 O 4.079458 3.118933 3.466379 2.453419 3.060480 22 H 4.240218 3.215892 3.256959 2.613883 3.389509 6 7 8 9 10 6 C 0.000000 7 H 1.092499 0.000000 8 H 1.092950 1.751884 0.000000 9 C 1.527695 2.129393 2.153368 0.000000 10 H 2.150233 2.472379 3.051405 1.090937 0.000000 11 C 2.509106 2.680508 2.739498 1.521319 2.135785 12 H 2.763111 2.478739 3.095468 2.167448 2.485460 13 H 3.456448 3.683960 3.735724 2.153919 2.468606 14 H 2.759032 3.028571 2.536365 2.162301 3.050574 15 C 2.542308 2.833699 3.469030 3.052615 2.697495 16 H 3.472839 3.738749 4.279786 4.109074 3.765113 17 H 2.883861 3.369752 3.818059 2.847170 2.322379 18 H 2.725407 2.597664 3.753737 3.192041 2.650806 19 O 2.415911 2.472779 2.743046 3.816537 4.046547 20 O 2.792016 2.874469 2.594361 4.301822 4.801446 21 O 2.457452 3.366018 2.760625 1.420665 1.992181 22 H 2.671640 3.631747 2.576022 1.949883 2.798925 11 12 13 14 15 11 C 0.000000 12 H 1.090087 0.000000 13 H 1.088789 1.770470 0.000000 14 H 1.092958 1.764069 1.770348 0.000000 15 C 4.447445 4.613974 5.074787 5.054959 0.000000 16 H 5.523361 5.681981 6.153353 6.084605 1.089197 17 H 4.300546 4.634861 4.719572 4.992894 1.088574 18 H 4.360443 4.276433 4.993741 5.084582 1.090085 19 O 4.891896 4.920170 5.840791 5.085770 2.343649 20 O 5.146998 5.198277 6.172685 5.067437 3.545472 21 O 2.423771 3.367762 2.641057 2.742730 3.536774 22 H 2.580457 3.597067 2.873160 2.494106 4.182276 16 17 18 19 20 16 H 0.000000 17 H 1.764450 0.000000 18 H 1.769789 1.771873 0.000000 19 O 2.518097 3.314127 2.632997 0.000000 20 O 3.753308 4.414493 3.849725 1.297655 0.000000 21 O 4.447703 3.027202 4.023893 4.467165 4.886365 22 H 5.045975 3.811516 4.715221 4.677122 4.843534 21 22 21 O 0.000000 22 H 0.959144 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.063750 1.645657 -1.024305 2 6 0 -1.138080 1.077196 -1.113976 3 1 0 -1.222273 0.405475 -1.966504 4 1 0 -0.313329 1.765082 -1.283401 5 6 0 -0.882167 0.289401 0.157556 6 6 0 0.332633 -0.639224 0.085149 7 1 0 0.225011 -1.381242 0.879744 8 1 0 0.300973 -1.187594 -0.859747 9 6 0 1.704312 0.013591 0.246954 10 1 0 1.738886 0.547416 1.197731 11 6 0 2.805238 -1.036329 0.240537 12 1 0 2.669793 -1.752461 1.051153 13 1 0 3.777658 -0.560024 0.354524 14 1 0 2.799878 -1.591751 -0.700758 15 6 0 -0.876631 1.180076 1.385594 16 1 0 -1.841747 1.673104 1.494340 17 1 0 -0.112063 1.947674 1.279662 18 1 0 -0.675722 0.605645 2.289999 19 8 0 -2.062978 -0.580068 0.392031 20 8 0 -2.263303 -1.440934 -0.558068 21 8 0 1.956045 1.017824 -0.725896 22 1 0 2.006735 0.600180 -1.587848 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4633861 1.0072717 0.9195268 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 506.1531991775 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 = 506.1378389848 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.84D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000182 0.000184 -0.000150 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) = -462.050513344 A.U. after 12 cycles NFock= 12 Conv=0.87D-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 -0.000008674 -0.000016364 -0.000000347 2 6 0.000030019 0.000016518 -0.000042488 3 1 -0.000013127 0.000016125 -0.000001599 4 1 -0.000004173 -0.000018192 0.000012221 5 6 -0.000053363 0.000040761 0.000072510 6 6 -0.000005871 0.000028618 -0.000034023 7 1 0.000003303 0.000008263 0.000012201 8 1 -0.000003203 0.000003966 -0.000000789 9 6 0.000022111 -0.000071348 -0.000043048 10 1 0.000001404 0.000008318 0.000014074 11 6 -0.000017374 0.000008859 0.000001997 12 1 -0.000004944 0.000011515 0.000007860 13 1 0.000013698 -0.000004739 0.000004247 14 1 -0.000000420 0.000004707 -0.000009419 15 6 0.000005520 -0.000014044 -0.000011940 16 1 -0.000014396 0.000004546 0.000001959 17 1 0.000014904 0.000003050 -0.000011948 18 1 -0.000005320 0.000006499 0.000013645 19 8 0.000047292 -0.000113882 0.000067774 20 8 0.000000926 0.000057344 -0.000075965 21 8 -0.000040650 -0.000003585 0.000052465 22 1 0.000032339 0.000023063 -0.000029386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113882 RMS 0.000030620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094047 RMS 0.000016029 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -9.03D-07 DEPred=-7.64D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 9.40D-03 DXMaxT set to 5.16D-01 ITU= 0 0 1 1 0 1 1 0 Eigenvalues --- 0.00232 0.00296 0.00355 0.00419 0.00449 Eigenvalues --- 0.00558 0.00798 0.03249 0.03839 0.04252 Eigenvalues --- 0.04727 0.04815 0.05555 0.05567 0.05615 Eigenvalues --- 0.05660 0.05734 0.05765 0.06284 0.07431 Eigenvalues --- 0.08277 0.08951 0.12676 0.15811 0.15981 Eigenvalues --- 0.15998 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16054 0.16199 0.16698 0.16785 0.18270 Eigenvalues --- 0.18919 0.20563 0.24730 0.26961 0.27310 Eigenvalues --- 0.29119 0.29604 0.29893 0.30951 0.33789 Eigenvalues --- 0.33821 0.33951 0.34094 0.34098 0.34170 Eigenvalues --- 0.34219 0.34240 0.34296 0.34365 0.34611 Eigenvalues --- 0.35732 0.37148 0.40764 0.51756 0.55476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.52770974D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41614 -0.26644 -0.14838 -0.00798 0.00666 Iteration 1 RMS(Cart)= 0.00141038 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000130 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 2.05976 -0.00002 -0.00006 -0.00001 -0.00007 2.05970 R2 2.05720 -0.00001 -0.00005 -0.00001 -0.00006 2.05714 R3 2.05460 -0.00001 -0.00006 0.00002 -0.00004 2.05456 R4 2.86772 -0.00003 -0.00001 -0.00006 -0.00007 2.86765 R5 2.89278 -0.00001 -0.00004 -0.00004 -0.00007 2.89271 R6 2.86679 0.00001 0.00006 -0.00002 0.00003 2.86682 R7 2.80627 0.00007 -0.00014 0.00024 0.00011 2.80638 R8 2.06452 -0.00001 -0.00007 0.00000 -0.00007 2.06446 R9 2.06538 0.00000 -0.00004 0.00003 -0.00001 2.06537 R10 2.88693 -0.00002 -0.00008 -0.00004 -0.00012 2.88680 R11 2.06157 -0.00001 -0.00004 0.00001 -0.00004 2.06153 R12 2.87488 -0.00001 0.00001 -0.00004 -0.00003 2.87485 R13 2.68467 0.00003 0.00004 0.00004 0.00009 2.68476 R14 2.05997 -0.00001 -0.00005 0.00000 -0.00005 2.05991 R15 2.05751 -0.00002 -0.00007 -0.00001 -0.00007 2.05744 R16 2.06539 -0.00001 -0.00006 0.00000 -0.00006 2.06533 R17 2.05828 -0.00001 -0.00006 0.00001 -0.00005 2.05823 R18 2.05711 -0.00001 -0.00006 0.00002 -0.00005 2.05706 R19 2.05996 -0.00001 -0.00005 -0.00001 -0.00006 2.05990 R20 2.45221 -0.00009 -0.00006 -0.00007 -0.00013 2.45208 R21 1.81252 -0.00004 -0.00010 0.00000 -0.00010 1.81242 A1 1.89711 0.00000 -0.00002 0.00001 -0.00001 1.89710 A2 1.90400 0.00001 0.00000 0.00011 0.00011 1.90411 A3 1.92306 0.00000 -0.00004 0.00001 -0.00003 1.92303 A4 1.90395 -0.00002 -0.00001 -0.00016 -0.00017 1.90378 A5 1.92719 0.00001 0.00010 -0.00001 0.00010 1.92729 A6 1.90826 0.00000 -0.00005 0.00005 0.00000 1.90825 A7 1.99228 0.00002 -0.00003 0.00026 0.00023 1.99251 A8 1.95422 -0.00001 0.00000 -0.00005 -0.00005 1.95417 A9 1.87775 0.00000 0.00001 0.00012 0.00014 1.87789 A10 1.97312 -0.00001 -0.00002 -0.00010 -0.00012 1.97299 A11 1.85803 -0.00001 0.00000 -0.00014 -0.00014 1.85789 A12 1.79142 0.00000 0.00005 -0.00012 -0.00008 1.79134 A13 1.87490 -0.00001 0.00000 -0.00006 -0.00006 1.87485 A14 1.89893 -0.00001 -0.00002 -0.00007 -0.00009 1.89883 A15 2.03566 0.00003 0.00007 0.00016 0.00022 2.03588 A16 1.85998 0.00001 -0.00001 -0.00003 -0.00004 1.85994 A17 1.87722 0.00000 0.00004 0.00003 0.00007 1.87729 A18 1.90919 -0.00002 -0.00009 -0.00003 -0.00012 1.90908 A19 1.90695 0.00000 -0.00010 0.00024 0.00014 1.90710 A20 1.93307 0.00002 0.00006 0.00007 0.00013 1.93320 A21 1.96994 -0.00002 -0.00002 -0.00011 -0.00012 1.96982 A22 1.89489 -0.00001 -0.00003 0.00011 0.00007 1.89496 A23 1.81862 0.00000 0.00003 -0.00014 -0.00011 1.81852 A24 1.93556 -0.00001 0.00005 -0.00016 -0.00012 1.93544 A25 1.93942 0.00000 0.00005 -0.00005 0.00001 1.93943 A26 1.92194 0.00000 0.00001 -0.00007 -0.00005 1.92189 A27 1.92922 0.00000 -0.00005 0.00007 0.00002 1.92924 A28 1.89707 0.00000 -0.00001 0.00001 0.00000 1.89707 A29 1.88176 0.00000 0.00001 0.00004 0.00005 1.88181 A30 1.89321 0.00000 -0.00002 0.00000 -0.00002 1.89319 A31 1.92127 0.00000 0.00000 0.00004 0.00004 1.92131 A32 1.91536 0.00002 0.00006 0.00007 0.00012 1.91548 A33 1.94217 -0.00001 0.00003 -0.00006 -0.00003 1.94214 A34 1.88902 -0.00002 -0.00004 -0.00009 -0.00013 1.88889 A35 1.89548 0.00000 -0.00001 0.00007 0.00006 1.89553 A36 1.89956 -0.00001 -0.00003 -0.00002 -0.00005 1.89950 A37 1.97748 0.00004 0.00006 0.00005 0.00011 1.97759 A38 1.89332 0.00000 0.00011 -0.00010 0.00001 1.89333 D1 3.05262 0.00000 -0.00021 -0.00022 -0.00043 3.05219 D2 -0.96062 0.00000 -0.00027 -0.00018 -0.00045 -0.96107 D3 0.99501 0.00000 -0.00020 -0.00028 -0.00049 0.99452 D4 0.95675 0.00000 -0.00024 -0.00023 -0.00046 0.95628 D5 -3.05649 -0.00001 -0.00029 -0.00019 -0.00048 -3.05697 D6 -1.10086 -0.00001 -0.00023 -0.00029 -0.00052 -1.10138 D7 -1.13816 0.00001 -0.00026 -0.00005 -0.00031 -1.13847 D8 1.13179 0.00001 -0.00032 -0.00001 -0.00033 1.13146 D9 3.08742 0.00001 -0.00025 -0.00011 -0.00037 3.08705 D10 -2.80894 0.00000 -0.00052 -0.00079 -0.00130 -2.81024 D11 -0.80187 -0.00001 -0.00053 -0.00089 -0.00143 -0.80329 D12 1.36700 -0.00001 -0.00061 -0.00088 -0.00149 1.36551 D13 1.21370 0.00000 -0.00047 -0.00085 -0.00132 1.21238 D14 -3.06241 0.00000 -0.00049 -0.00096 -0.00145 -3.06386 D15 -0.89354 -0.00001 -0.00057 -0.00095 -0.00152 -0.89506 D16 -0.74008 0.00001 -0.00051 -0.00057 -0.00109 -0.74117 D17 1.26699 0.00000 -0.00053 -0.00068 -0.00121 1.26578 D18 -2.84733 0.00000 -0.00061 -0.00067 -0.00128 -2.84861 D19 1.05554 -0.00001 -0.00006 0.00001 -0.00006 1.05548 D20 -1.02177 0.00000 -0.00004 0.00005 0.00001 -1.02176 D21 -3.12530 0.00000 -0.00006 0.00008 0.00002 -3.12528 D22 -2.94785 0.00001 -0.00012 0.00023 0.00011 -2.94773 D23 1.25803 0.00001 -0.00010 0.00027 0.00018 1.25821 D24 -0.84550 0.00001 -0.00012 0.00030 0.00019 -0.84531 D25 -0.95353 -0.00001 -0.00011 -0.00005 -0.00015 -0.95368 D26 -3.03084 0.00000 -0.00008 0.00000 -0.00009 -3.03093 D27 1.14882 0.00000 -0.00010 0.00002 -0.00008 1.14874 D28 1.07742 0.00001 0.00034 -0.00041 -0.00007 1.07735 D29 -1.06517 -0.00001 0.00036 -0.00071 -0.00035 -1.06551 D30 3.14123 0.00000 0.00037 -0.00048 -0.00011 3.14112 D31 0.99315 0.00000 0.00011 -0.00099 -0.00088 0.99227 D32 3.07968 0.00000 0.00004 -0.00066 -0.00062 3.07905 D33 -1.02146 0.00000 0.00014 -0.00091 -0.00077 -1.02223 D34 -1.11286 -0.00001 0.00003 -0.00104 -0.00101 -1.11387 D35 0.97366 0.00000 -0.00004 -0.00071 -0.00075 0.97291 D36 -3.12748 0.00000 0.00006 -0.00096 -0.00089 -3.12837 D37 -3.12641 0.00000 0.00006 -0.00099 -0.00094 -3.12735 D38 -1.03989 0.00000 -0.00001 -0.00067 -0.00068 -1.04056 D39 1.14216 0.00000 0.00010 -0.00092 -0.00082 1.14134 D40 -1.04044 -0.00001 -0.00003 -0.00073 -0.00076 -1.04120 D41 3.13976 -0.00001 -0.00007 -0.00067 -0.00073 3.13902 D42 1.04816 -0.00001 -0.00002 -0.00067 -0.00069 1.04747 D43 1.05332 0.00000 -0.00014 -0.00033 -0.00046 1.05286 D44 -1.04967 0.00001 -0.00017 -0.00026 -0.00043 -1.05010 D45 -3.14126 0.00001 -0.00012 -0.00027 -0.00039 3.14154 D46 3.04139 0.00000 -0.00010 -0.00052 -0.00061 3.04078 D47 0.93840 0.00000 -0.00013 -0.00045 -0.00058 0.93782 D48 -1.15319 0.00000 -0.00008 -0.00046 -0.00054 -1.15373 D49 -1.14999 0.00001 0.00140 0.00212 0.00352 -1.14647 D50 3.06629 0.00002 0.00151 0.00197 0.00347 3.06976 D51 1.03071 0.00002 0.00151 0.00200 0.00350 1.03421 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005643 0.001800 NO RMS Displacement 0.001410 0.001200 NO Predicted change in Energy=-1.561701D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.062557 1.637451 1.024434 2 6 0 1.133110 1.074165 1.106980 3 1 0 1.207142 0.401810 1.959912 4 1 0 0.310916 1.766489 1.270531 5 6 0 0.882358 0.288248 -0.166694 6 6 0 -0.337669 -0.634137 -0.103871 7 1 0 -0.228555 -1.375402 -0.898917 8 1 0 -0.315002 -1.184196 0.840297 9 6 0 -1.704942 0.025761 -0.273450 10 1 0 -1.730499 0.562167 -1.223038 11 6 0 -2.811147 -1.018586 -0.276939 12 1 0 -2.674235 -1.733074 -1.088721 13 1 0 -3.780360 -0.537022 -0.395672 14 1 0 -2.814554 -1.576644 0.662769 15 6 0 0.890397 1.179513 -1.394311 16 1 0 1.858776 1.667606 -1.495790 17 1 0 0.129142 1.951071 -1.293679 18 1 0 0.693071 0.606538 -2.300389 19 8 0 2.060284 -0.587325 -0.393179 20 8 0 2.249457 -1.449628 0.557810 21 8 0 -1.958271 1.028877 0.700205 22 1 0 -2.013715 0.609809 1.561114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089944 0.000000 3 H 1.770216 1.088593 0.000000 4 H 1.773545 1.087228 1.772235 0.000000 5 C 2.152209 1.517493 2.154259 2.139476 0.000000 6 C 3.492030 2.558836 2.778277 2.841240 1.530754 7 H 4.245675 3.446466 3.659591 3.856035 2.130260 8 H 3.694373 2.695986 2.466957 3.046870 2.148440 9 C 4.298383 3.325549 3.689112 3.078586 2.602771 10 H 4.538132 3.727114 4.334353 3.440298 2.831592 11 C 5.700973 4.674612 4.813280 4.460782 3.919432 12 H 6.185715 5.215129 5.377451 5.169539 4.193475 13 H 6.394116 5.384800 5.595119 4.982061 4.740721 14 H 5.852130 4.775789 4.665929 4.616760 4.222912 15 C 2.726535 2.515246 3.457739 2.789574 1.517057 16 H 2.528629 2.766437 3.737478 3.171463 2.150004 17 H 3.034815 2.745920 3.761402 2.577263 2.145322 18 H 3.740685 3.467344 4.296085 3.773990 2.165593 19 O 2.638041 2.422947 2.691333 3.371744 1.485071 20 O 3.127736 2.813778 2.545611 3.822214 2.326818 21 O 4.079528 3.118358 3.464089 2.453274 3.060918 22 H 4.237932 3.213156 3.252110 2.612710 3.387618 6 7 8 9 10 6 C 0.000000 7 H 1.092464 0.000000 8 H 1.092946 1.751827 0.000000 9 C 1.527631 2.129363 2.153221 0.000000 10 H 2.150268 2.472865 3.051354 1.090917 0.000000 11 C 2.509152 2.680290 2.739777 1.521303 2.135810 12 H 2.763537 2.478973 3.096507 2.167417 2.485319 13 H 3.456400 3.683946 3.735660 2.153839 2.468741 14 H 2.758807 3.027665 2.536393 2.162279 3.050567 15 C 2.542185 2.832853 3.468945 3.053400 2.698063 16 H 3.472727 3.738062 4.279648 4.109727 3.765539 17 H 2.883895 3.368858 3.818509 2.848077 2.322134 18 H 2.725141 2.596460 3.753245 3.193157 2.652611 19 O 2.415796 2.472978 2.742208 3.816692 4.047226 20 O 2.792144 2.875431 2.593589 4.301748 4.801956 21 O 2.457337 3.365957 2.760009 1.420712 1.992125 22 H 2.669963 3.630373 2.573646 1.949892 2.798925 11 12 13 14 15 11 C 0.000000 12 H 1.090058 0.000000 13 H 1.088750 1.770415 0.000000 14 H 1.092928 1.764052 1.770280 0.000000 15 C 4.447649 4.613366 5.075406 5.055160 0.000000 16 H 5.523532 5.681419 6.153902 6.084780 1.089170 17 H 4.300921 4.633989 4.720300 4.993777 1.088548 18 H 4.360611 4.275591 4.994724 5.084292 1.090053 19 O 4.891864 4.920589 5.840862 5.085059 2.343634 20 O 5.147068 5.199438 6.172574 5.066691 3.545448 21 O 2.423698 3.367675 2.640643 2.742875 3.539011 22 H 2.581861 3.598196 2.874938 2.495785 4.182459 16 17 18 19 20 16 H 0.000000 17 H 1.764323 0.000000 18 H 1.769778 1.771793 0.000000 19 O 2.518148 3.314161 2.632876 0.000000 20 O 3.753272 4.414578 3.849605 1.297587 0.000000 21 O 4.449744 3.030397 4.026357 4.467257 4.885513 22 H 5.045769 3.813222 4.715709 4.674383 4.839684 21 22 21 O 0.000000 22 H 0.959091 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.063864 1.645838 -1.023519 2 6 0 -1.137777 1.078107 -1.113083 3 1 0 -1.220904 0.407209 -1.966324 4 1 0 -0.313323 1.766599 -1.281365 5 6 0 -0.882238 0.289351 0.157881 6 6 0 0.332790 -0.638923 0.085618 7 1 0 0.225442 -1.380655 0.880469 8 1 0 0.301006 -1.187663 -0.859054 9 6 0 1.704408 0.014048 0.246711 10 1 0 1.739051 0.549113 1.196766 11 6 0 2.805468 -1.035714 0.241381 12 1 0 2.670570 -1.750554 1.053190 13 1 0 3.777820 -0.559059 0.354115 14 1 0 2.799749 -1.592586 -0.699019 15 6 0 -0.877557 1.179082 1.386627 16 1 0 -1.842816 1.671787 1.495295 17 1 0 -0.113223 1.947026 1.281776 18 1 0 -0.676895 0.603994 2.290632 19 8 0 -2.062884 -0.580725 0.391287 20 8 0 -2.262747 -1.440880 -0.559459 21 8 0 1.956037 1.017147 -0.727402 22 1 0 2.003570 0.598908 -1.589186 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4630387 1.0071588 0.9196316 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 506.1514920743 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 = 506.1361313378 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.84D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000124 0.000046 -0.000070 Ang= -0.02 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) = -462.050513593 A.U. after 13 cycles NFock= 13 Conv=0.61D-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 0.000005168 -0.000001259 -0.000000503 2 6 0.000019912 -0.000005081 -0.000034538 3 1 -0.000003538 -0.000005211 0.000013059 4 1 -0.000005299 -0.000001261 0.000007425 5 6 -0.000054781 0.000044506 0.000023097 6 6 -0.000000514 0.000008534 -0.000013107 7 1 0.000005393 -0.000008791 -0.000003429 8 1 -0.000003013 -0.000004620 0.000008212 9 6 0.000008177 -0.000010892 -0.000001203 10 1 0.000000101 0.000004662 -0.000002575 11 6 0.000002855 -0.000000429 0.000000137 12 1 -0.000000870 -0.000005586 -0.000007601 13 1 -0.000004633 0.000007402 0.000000147 14 1 -0.000000375 -0.000001125 0.000003753 15 6 0.000005782 -0.000014894 -0.000000238 16 1 0.000005462 0.000005481 -0.000001685 17 1 -0.000004346 0.000009006 -0.000000617 18 1 -0.000003909 -0.000002909 -0.000003655 19 8 0.000038813 -0.000060867 0.000027240 20 8 -0.000001522 0.000028631 -0.000026124 21 8 -0.000022544 0.000020830 -0.000007282 22 1 0.000013679 -0.000006128 0.000019487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060867 RMS 0.000016438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047932 RMS 0.000008128 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.49D-07 DEPred=-1.56D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 8.05D-03 DXMaxT set to 5.16D-01 ITU= 0 0 0 1 1 0 1 1 0 Eigenvalues --- 0.00169 0.00292 0.00351 0.00418 0.00433 Eigenvalues --- 0.00518 0.00781 0.03177 0.03793 0.04304 Eigenvalues --- 0.04720 0.04912 0.05528 0.05556 0.05620 Eigenvalues --- 0.05645 0.05729 0.05766 0.06327 0.07428 Eigenvalues --- 0.08299 0.08946 0.12611 0.15604 0.15970 Eigenvalues --- 0.15998 0.16000 0.16001 0.16003 0.16019 Eigenvalues --- 0.16062 0.16209 0.16532 0.16853 0.18302 Eigenvalues --- 0.18877 0.20782 0.24330 0.26596 0.27489 Eigenvalues --- 0.29118 0.29606 0.29821 0.31066 0.33774 Eigenvalues --- 0.33859 0.33953 0.34084 0.34112 0.34175 Eigenvalues --- 0.34223 0.34240 0.34299 0.34358 0.34646 Eigenvalues --- 0.36878 0.37737 0.41074 0.51467 0.57667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.80452739D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.69573 -0.75183 0.07658 -0.02640 0.00592 Iteration 1 RMS(Cart)= 0.00138633 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000121 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 2.05970 0.00000 -0.00003 0.00002 -0.00001 2.05968 R2 2.05714 0.00001 -0.00003 0.00005 0.00002 2.05716 R3 2.05456 0.00001 -0.00002 0.00002 0.00000 2.05457 R4 2.86765 -0.00001 -0.00004 -0.00005 -0.00009 2.86755 R5 2.89271 0.00000 -0.00003 -0.00001 -0.00005 2.89266 R6 2.86682 0.00000 0.00001 0.00002 0.00003 2.86685 R7 2.80638 0.00005 0.00005 0.00013 0.00018 2.80656 R8 2.06446 0.00001 -0.00003 0.00005 0.00001 2.06447 R9 2.06537 0.00001 0.00000 0.00004 0.00004 2.06541 R10 2.88680 0.00000 -0.00007 0.00001 -0.00007 2.88674 R11 2.06153 0.00000 -0.00002 0.00001 -0.00001 2.06153 R12 2.87485 0.00000 -0.00002 0.00003 0.00001 2.87485 R13 2.68476 0.00002 0.00005 0.00006 0.00011 2.68487 R14 2.05991 0.00001 -0.00003 0.00005 0.00003 2.05994 R15 2.05744 0.00001 -0.00004 0.00003 0.00000 2.05743 R16 2.06533 0.00000 -0.00003 0.00001 -0.00002 2.06532 R17 2.05823 0.00001 -0.00002 0.00003 0.00001 2.05824 R18 2.05706 0.00001 -0.00002 0.00004 0.00002 2.05708 R19 2.05990 0.00000 -0.00003 0.00003 0.00000 2.05990 R20 2.45208 -0.00004 -0.00005 -0.00002 -0.00007 2.45202 R21 1.81242 0.00002 -0.00005 0.00007 0.00002 1.81244 A1 1.89710 0.00000 -0.00001 0.00000 -0.00001 1.89709 A2 1.90411 0.00000 0.00006 0.00001 0.00007 1.90418 A3 1.92303 0.00000 -0.00002 0.00000 -0.00003 1.92301 A4 1.90378 -0.00001 -0.00009 -0.00004 -0.00013 1.90365 A5 1.92729 0.00000 0.00005 0.00002 0.00008 1.92736 A6 1.90825 0.00000 0.00001 0.00002 0.00003 1.90828 A7 1.99251 0.00001 0.00015 0.00007 0.00022 1.99273 A8 1.95417 0.00000 -0.00005 0.00008 0.00003 1.95419 A9 1.87789 -0.00001 0.00008 -0.00012 -0.00003 1.87785 A10 1.97299 -0.00001 -0.00008 0.00005 -0.00003 1.97297 A11 1.85789 0.00000 -0.00006 -0.00015 -0.00022 1.85767 A12 1.79134 0.00001 -0.00005 0.00004 -0.00001 1.79133 A13 1.87485 -0.00001 -0.00003 -0.00004 -0.00007 1.87478 A14 1.89883 0.00000 -0.00006 0.00002 -0.00004 1.89879 A15 2.03588 0.00001 0.00014 0.00002 0.00016 2.03604 A16 1.85994 0.00000 -0.00003 -0.00003 -0.00005 1.85988 A17 1.87729 0.00000 0.00004 0.00008 0.00012 1.87740 A18 1.90908 -0.00001 -0.00006 -0.00006 -0.00012 1.90896 A19 1.90710 0.00000 0.00011 -0.00003 0.00008 1.90718 A20 1.93320 0.00000 0.00007 -0.00005 0.00002 1.93322 A21 1.96982 0.00000 -0.00007 0.00005 -0.00002 1.96980 A22 1.89496 0.00000 0.00006 -0.00008 -0.00003 1.89493 A23 1.81852 0.00000 -0.00008 0.00003 -0.00005 1.81847 A24 1.93544 0.00000 -0.00009 0.00008 -0.00001 1.93543 A25 1.93943 0.00000 0.00000 0.00004 0.00003 1.93946 A26 1.92189 -0.00001 -0.00004 -0.00006 -0.00010 1.92179 A27 1.92924 0.00000 0.00002 -0.00001 0.00001 1.92925 A28 1.89707 0.00000 0.00001 0.00001 0.00001 1.89708 A29 1.88181 0.00000 0.00004 0.00001 0.00005 1.88186 A30 1.89319 0.00000 -0.00001 0.00001 -0.00001 1.89318 A31 1.92131 0.00000 0.00002 0.00001 0.00004 1.92135 A32 1.91548 0.00000 0.00007 -0.00002 0.00006 1.91554 A33 1.94214 0.00000 -0.00004 0.00002 -0.00002 1.94212 A34 1.88889 0.00000 -0.00007 -0.00001 -0.00009 1.88880 A35 1.89553 0.00000 0.00004 0.00000 0.00004 1.89557 A36 1.89950 0.00000 -0.00002 -0.00001 -0.00003 1.89947 A37 1.97759 0.00000 0.00006 -0.00004 0.00002 1.97761 A38 1.89333 0.00000 -0.00002 0.00000 -0.00002 1.89331 D1 3.05219 0.00000 -0.00033 -0.00018 -0.00051 3.05168 D2 -0.96107 0.00000 -0.00036 0.00003 -0.00033 -0.96140 D3 0.99452 0.00000 -0.00040 0.00005 -0.00035 0.99418 D4 0.95628 0.00000 -0.00033 -0.00019 -0.00053 0.95576 D5 -3.05697 0.00000 -0.00036 0.00002 -0.00034 -3.05731 D6 -1.10138 0.00000 -0.00040 0.00004 -0.00036 -1.10174 D7 -1.13847 0.00000 -0.00026 -0.00017 -0.00043 -1.13890 D8 1.13146 0.00000 -0.00029 0.00004 -0.00025 1.13122 D9 3.08705 0.00000 -0.00033 0.00007 -0.00026 3.08679 D10 -2.81024 0.00001 -0.00083 -0.00011 -0.00094 -2.81118 D11 -0.80329 0.00000 -0.00091 -0.00015 -0.00106 -0.80435 D12 1.36551 0.00000 -0.00094 -0.00020 -0.00114 1.36437 D13 1.21238 0.00000 -0.00081 -0.00033 -0.00115 1.21123 D14 -3.06386 0.00000 -0.00089 -0.00038 -0.00127 -3.06513 D15 -0.89506 0.00000 -0.00093 -0.00042 -0.00135 -0.89641 D16 -0.74117 0.00000 -0.00068 -0.00032 -0.00100 -0.74217 D17 1.26578 0.00000 -0.00076 -0.00036 -0.00112 1.26466 D18 -2.84861 0.00000 -0.00079 -0.00041 -0.00120 -2.84981 D19 1.05548 -0.00001 -0.00005 -0.00004 -0.00008 1.05540 D20 -1.02176 -0.00001 -0.00001 -0.00002 -0.00003 -1.02179 D21 -3.12528 -0.00001 -0.00001 -0.00001 -0.00002 -3.12530 D22 -2.94773 0.00000 0.00004 0.00018 0.00022 -2.94751 D23 1.25821 0.00001 0.00008 0.00019 0.00027 1.25848 D24 -0.84531 0.00001 0.00008 0.00020 0.00029 -0.84503 D25 -0.95368 0.00000 -0.00009 0.00004 -0.00005 -0.95373 D26 -3.03093 0.00000 -0.00006 0.00006 0.00000 -3.03092 D27 1.14874 0.00000 -0.00005 0.00007 0.00002 1.14875 D28 1.07735 0.00000 -0.00055 -0.00016 -0.00071 1.07664 D29 -1.06551 -0.00001 -0.00073 -0.00009 -0.00082 -1.06634 D30 3.14112 0.00000 -0.00059 -0.00010 -0.00070 3.14042 D31 0.99227 0.00000 -0.00057 -0.00054 -0.00111 0.99115 D32 3.07905 0.00000 -0.00039 -0.00070 -0.00108 3.07797 D33 -1.02223 0.00000 -0.00050 -0.00060 -0.00110 -1.02333 D34 -1.11387 0.00000 -0.00065 -0.00057 -0.00122 -1.11509 D35 0.97291 0.00000 -0.00046 -0.00072 -0.00119 0.97173 D36 -3.12837 0.00000 -0.00058 -0.00062 -0.00120 -3.12957 D37 -3.12735 0.00000 -0.00060 -0.00055 -0.00116 -3.12851 D38 -1.04056 0.00000 -0.00042 -0.00070 -0.00112 -1.04168 D39 1.14134 0.00000 -0.00053 -0.00060 -0.00114 1.14020 D40 -1.04120 0.00000 -0.00050 0.00000 -0.00050 -1.04171 D41 3.13902 0.00000 -0.00048 0.00001 -0.00048 3.13855 D42 1.04747 0.00000 -0.00045 0.00004 -0.00041 1.04706 D43 1.05286 0.00000 -0.00029 -0.00012 -0.00041 1.05245 D44 -1.05010 0.00000 -0.00027 -0.00011 -0.00038 -1.05048 D45 3.14154 0.00000 -0.00023 -0.00008 -0.00031 3.14122 D46 3.04078 0.00000 -0.00040 -0.00009 -0.00048 3.04029 D47 0.93782 0.00000 -0.00037 -0.00008 -0.00046 0.93736 D48 -1.15373 0.00000 -0.00034 -0.00005 -0.00039 -1.15412 D49 -1.14647 0.00001 0.00253 0.00077 0.00330 -1.14317 D50 3.06976 0.00001 0.00248 0.00076 0.00324 3.07301 D51 1.03421 0.00001 0.00250 0.00080 0.00331 1.03752 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004591 0.001800 NO RMS Displacement 0.001386 0.001200 NO Predicted change in Energy=-7.473444D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.062618 1.637623 1.023977 2 6 0 1.132825 1.074917 1.106522 3 1 0 1.206126 0.403124 1.959974 4 1 0 0.310917 1.767754 1.269360 5 6 0 0.882175 0.288353 -0.166713 6 6 0 -0.337900 -0.633926 -0.103876 7 1 0 -0.228987 -1.374922 -0.899211 8 1 0 -0.314937 -1.184367 0.840086 9 6 0 -1.705245 0.025959 -0.272601 10 1 0 -1.730901 0.563777 -1.221383 11 6 0 -2.811291 -1.018555 -0.277675 12 1 0 -2.674519 -1.731582 -1.090782 13 1 0 -3.780561 -0.536839 -0.395306 14 1 0 -2.814423 -1.578247 0.661053 15 6 0 0.890758 1.178878 -1.394885 16 1 0 1.859260 1.666725 -1.496412 17 1 0 0.129679 1.950715 -1.294976 18 1 0 0.693511 0.605388 -2.300653 19 8 0 2.060022 -0.587700 -0.392383 20 8 0 2.249235 -1.448913 0.559537 21 8 0 -1.958814 1.027651 0.702542 22 1 0 -2.011285 0.607678 1.563207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089938 0.000000 3 H 1.770214 1.088605 0.000000 4 H 1.773584 1.087231 1.772164 0.000000 5 C 2.152142 1.517444 2.154279 2.139455 0.000000 6 C 3.492058 2.558954 2.778303 2.841621 1.530729 7 H 4.245648 3.446622 3.660045 3.856242 2.130192 8 H 3.694619 2.696548 2.467370 3.048113 2.148401 9 C 4.298298 3.325197 3.688188 3.078377 2.602846 10 H 4.537132 3.725766 4.332779 3.438370 2.831316 11 C 5.701278 4.674899 4.813303 4.461505 3.919441 12 H 6.185807 5.215405 5.378056 5.169957 4.193342 13 H 6.394168 5.384664 5.594455 4.982214 4.740707 14 H 5.853124 4.776870 4.666674 4.618822 4.223059 15 C 2.726645 2.515242 3.457793 2.789479 1.517074 16 H 2.528747 2.766444 3.737630 3.171288 2.150047 17 H 3.035098 2.746000 3.761446 2.577235 2.145384 18 H 3.740739 3.467319 4.296118 3.773919 2.165596 19 O 2.637829 2.422954 2.691552 3.371783 1.485166 20 O 3.126857 2.813412 2.545455 3.822025 2.326883 21 O 4.080110 3.118279 3.462372 2.453715 3.061599 22 H 4.236536 3.211277 3.248231 2.612422 3.386252 6 7 8 9 10 6 C 0.000000 7 H 1.092471 0.000000 8 H 1.092967 1.751813 0.000000 9 C 1.527596 2.129424 2.153118 0.000000 10 H 2.150294 2.473478 3.051330 1.090914 0.000000 11 C 2.509145 2.679851 2.740194 1.521307 2.135791 12 H 2.763805 2.478817 3.097631 2.167455 2.485185 13 H 3.456338 3.683746 3.735777 2.153772 2.468778 14 H 2.758627 3.026589 2.536656 2.162282 3.050550 15 C 2.542157 2.832210 3.468965 3.054173 2.698434 16 H 3.472703 3.737518 4.279612 4.110416 3.765819 17 H 2.884045 3.368254 3.819019 2.849014 2.321803 18 H 2.724984 2.595510 3.752923 3.194177 2.654116 19 O 2.415658 2.473085 2.741427 3.816826 4.047745 20 O 2.792416 2.876630 2.593005 4.301815 4.802508 21 O 2.457339 3.366047 2.759397 1.420771 1.992138 22 H 2.668514 3.629158 2.571366 1.949935 2.799015 11 12 13 14 15 11 C 0.000000 12 H 1.090072 0.000000 13 H 1.088748 1.770431 0.000000 14 H 1.092920 1.764089 1.770267 0.000000 15 C 4.447700 4.612424 5.075831 5.055391 0.000000 16 H 5.523595 5.680509 6.154325 6.085048 1.089174 17 H 4.301252 4.632983 4.720944 4.994733 1.088557 18 H 4.360421 4.274207 4.995233 5.083854 1.090051 19 O 4.891675 4.920580 5.840805 5.084400 2.343712 20 O 5.147335 5.200654 6.172685 5.066326 3.545491 21 O 2.423738 3.367731 2.640391 2.743081 3.541487 22 H 2.583310 3.599399 2.876809 2.497435 4.183112 16 17 18 19 20 16 H 0.000000 17 H 1.764279 0.000000 18 H 1.769805 1.771779 0.000000 19 O 2.518257 3.314280 2.632927 0.000000 20 O 3.753159 4.414658 3.849820 1.297552 0.000000 21 O 4.452135 3.033798 4.028935 4.467579 4.884823 22 H 5.046184 3.815322 4.716497 4.672130 4.836213 21 22 21 O 0.000000 22 H 0.959101 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.064392 1.645742 -1.022504 2 6 0 -1.137841 1.078787 -1.112120 3 1 0 -1.220096 0.408522 -1.965958 4 1 0 -0.313804 1.767977 -1.279605 5 6 0 -0.882263 0.289300 0.158324 6 6 0 0.333000 -0.638616 0.085960 7 1 0 0.225998 -1.380186 0.881018 8 1 0 0.301040 -1.187642 -0.858564 9 6 0 1.704551 0.014602 0.246280 10 1 0 1.739178 0.550986 1.195589 11 6 0 2.805675 -1.035106 0.242435 12 1 0 2.671067 -1.748601 1.055493 13 1 0 3.777978 -0.558114 0.354128 14 1 0 2.799800 -1.593513 -0.697044 15 6 0 -0.878317 1.178163 1.387723 16 1 0 -1.843800 1.670417 1.496482 17 1 0 -0.114307 1.946551 1.283684 18 1 0 -0.677631 0.602505 2.291358 19 8 0 -2.062664 -0.581517 0.390810 20 8 0 -2.262387 -1.440519 -0.560960 21 8 0 1.956212 1.016433 -0.729214 22 1 0 2.000862 0.597404 -1.590780 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4627279 1.0069625 0.9197190 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 506.1415173482 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 = 506.1261566675 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.84D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r11.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000100 0.000024 -0.000067 Ang= -0.01 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) = -462.050513691 A.U. after 13 cycles NFock= 13 Conv=0.31D-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 0.000003960 0.000003449 0.000000143 2 6 0.000000975 -0.000002949 -0.000007415 3 1 0.000000955 -0.000004051 0.000003481 4 1 -0.000001194 0.000005336 0.000003499 5 6 -0.000025294 0.000019003 0.000000323 6 6 0.000001495 -0.000001472 0.000002827 7 1 -0.000000501 -0.000002550 -0.000002232 8 1 0.000001202 -0.000003117 0.000003949 9 6 -0.000001225 0.000022316 0.000008131 10 1 -0.000000822 0.000005748 -0.000004704 11 6 0.000000147 -0.000002122 0.000004187 12 1 0.000001197 -0.000000103 -0.000002644 13 1 -0.000005930 0.000003667 0.000000413 14 1 -0.000002354 -0.000002150 0.000004747 15 6 0.000001675 -0.000012332 0.000006304 16 1 0.000005480 -0.000000091 -0.000001236 17 1 -0.000005197 0.000001642 0.000002797 18 1 -0.000001354 -0.000002037 -0.000004034 19 8 0.000025092 -0.000026074 0.000005452 20 8 -0.000001839 0.000010778 -0.000010988 21 8 0.000002786 -0.000006630 -0.000025465 22 1 0.000000746 -0.000006260 0.000012464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026074 RMS 0.000008448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027798 RMS 0.000004800 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -9.83D-08 DEPred=-7.47D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 7.81D-03 DXMaxT set to 5.16D-01 ITU= 0 0 0 0 1 1 0 1 1 0 Eigenvalues --- 0.00164 0.00286 0.00350 0.00419 0.00426 Eigenvalues --- 0.00516 0.00748 0.03187 0.03748 0.04306 Eigenvalues --- 0.04727 0.04911 0.05503 0.05556 0.05620 Eigenvalues --- 0.05652 0.05727 0.05765 0.06382 0.07421 Eigenvalues --- 0.08274 0.08943 0.12627 0.15609 0.15970 Eigenvalues --- 0.15998 0.16000 0.16001 0.16019 0.16026 Eigenvalues --- 0.16084 0.16231 0.16491 0.16876 0.18322 Eigenvalues --- 0.18840 0.20790 0.23987 0.26252 0.27399 Eigenvalues --- 0.29130 0.29617 0.30042 0.31106 0.33761 Eigenvalues --- 0.33865 0.33956 0.34083 0.34122 0.34179 Eigenvalues --- 0.34225 0.34243 0.34309 0.34358 0.34649 Eigenvalues --- 0.36219 0.37146 0.42731 0.51723 0.57417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.30291246D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06882 0.01691 -0.20989 0.07783 0.04633 Iteration 1 RMS(Cart)= 0.00015364 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05968 0.00000 0.00001 0.00000 0.00001 2.05969 R2 2.05716 0.00001 0.00001 0.00000 0.00001 2.05718 R3 2.05457 0.00001 0.00001 0.00000 0.00001 2.05458 R4 2.86755 0.00000 -0.00001 0.00001 0.00000 2.86755 R5 2.89266 0.00000 0.00000 -0.00001 -0.00001 2.89265 R6 2.86685 -0.00001 -0.00001 -0.00002 -0.00003 2.86682 R7 2.80656 0.00003 0.00007 0.00005 0.00012 2.80668 R8 2.06447 0.00000 0.00001 -0.00001 0.00001 2.06448 R9 2.06541 0.00000 0.00001 0.00000 0.00002 2.06542 R10 2.88674 0.00001 0.00001 0.00001 0.00002 2.88676 R11 2.06153 0.00001 0.00001 0.00001 0.00002 2.06155 R12 2.87485 0.00001 0.00000 0.00003 0.00002 2.87488 R13 2.68487 -0.00002 0.00000 -0.00004 -0.00004 2.68483 R14 2.05994 0.00000 0.00001 0.00000 0.00001 2.05995 R15 2.05743 0.00001 0.00001 0.00000 0.00002 2.05745 R16 2.06532 0.00001 0.00001 0.00000 0.00001 2.06533 R17 2.05824 0.00001 0.00001 0.00000 0.00001 2.05825 R18 2.05708 0.00001 0.00001 0.00000 0.00002 2.05709 R19 2.05990 0.00000 0.00001 0.00000 0.00001 2.05991 R20 2.45202 -0.00002 0.00000 -0.00003 -0.00003 2.45198 R21 1.81244 0.00001 0.00002 0.00000 0.00002 1.81246 A1 1.89709 0.00000 0.00000 -0.00001 0.00000 1.89708 A2 1.90418 0.00000 0.00001 -0.00003 -0.00001 1.90416 A3 1.92301 0.00000 0.00001 0.00000 0.00001 1.92301 A4 1.90365 0.00000 -0.00002 0.00000 -0.00002 1.90362 A5 1.92736 0.00000 -0.00002 0.00001 0.00000 1.92736 A6 1.90828 0.00001 0.00002 0.00002 0.00003 1.90832 A7 1.99273 0.00000 0.00004 -0.00001 0.00004 1.99276 A8 1.95419 0.00000 -0.00001 0.00002 0.00002 1.95421 A9 1.87785 0.00000 0.00001 -0.00001 0.00000 1.87785 A10 1.97297 -0.00001 -0.00001 -0.00003 -0.00004 1.97293 A11 1.85767 0.00000 -0.00003 0.00002 0.00000 1.85767 A12 1.79133 0.00000 -0.00002 0.00001 -0.00002 1.79132 A13 1.87478 0.00000 -0.00001 0.00000 -0.00001 1.87477 A14 1.89879 0.00000 -0.00001 0.00002 0.00001 1.89880 A15 2.03604 -0.00001 0.00001 -0.00004 -0.00003 2.03601 A16 1.85988 0.00000 -0.00001 0.00001 0.00000 1.85988 A17 1.87740 0.00000 0.00001 0.00000 0.00001 1.87741 A18 1.90896 0.00000 0.00000 0.00002 0.00002 1.90897 A19 1.90718 0.00000 0.00005 -0.00002 0.00003 1.90720 A20 1.93322 0.00000 0.00000 0.00000 -0.00001 1.93322 A21 1.96980 0.00000 -0.00001 -0.00001 -0.00002 1.96978 A22 1.89493 0.00000 0.00001 0.00000 0.00001 1.89494 A23 1.81847 0.00000 -0.00002 0.00002 0.00000 1.81847 A24 1.93543 0.00000 -0.00002 0.00002 0.00000 1.93542 A25 1.93946 0.00000 -0.00001 -0.00001 -0.00002 1.93944 A26 1.92179 0.00000 -0.00001 0.00001 0.00000 1.92179 A27 1.92925 0.00000 0.00002 0.00001 0.00002 1.92927 A28 1.89708 0.00000 0.00000 0.00000 0.00000 1.89707 A29 1.88186 0.00000 0.00000 0.00000 0.00001 1.88186 A30 1.89318 0.00000 0.00000 -0.00001 -0.00001 1.89318 A31 1.92135 0.00000 0.00001 0.00000 0.00000 1.92135 A32 1.91554 -0.00001 0.00000 -0.00003 -0.00003 1.91551 A33 1.94212 0.00000 -0.00001 0.00003 0.00002 1.94214 A34 1.88880 0.00000 -0.00001 0.00002 0.00001 1.88881 A35 1.89557 0.00000 0.00001 -0.00001 0.00001 1.89558 A36 1.89947 0.00000 0.00000 -0.00001 -0.00001 1.89946 A37 1.97761 0.00000 0.00000 0.00001 0.00001 1.97762 A38 1.89331 0.00000 -0.00003 0.00002 -0.00001 1.89330 D1 3.05168 0.00000 0.00000 0.00006 0.00006 3.05174 D2 -0.96140 0.00000 0.00002 0.00003 0.00005 -0.96134 D3 0.99418 0.00000 0.00000 0.00004 0.00004 0.99422 D4 0.95576 0.00000 0.00000 0.00006 0.00006 0.95582 D5 -3.05731 0.00000 0.00002 0.00003 0.00006 -3.05726 D6 -1.10174 0.00000 0.00000 0.00004 0.00004 -1.10170 D7 -1.13890 0.00000 0.00003 0.00004 0.00007 -1.13883 D8 1.13122 0.00000 0.00006 0.00001 0.00006 1.13128 D9 3.08679 0.00000 0.00003 0.00002 0.00005 3.08684 D10 -2.81118 0.00000 -0.00004 0.00000 -0.00005 -2.81122 D11 -0.80435 0.00000 -0.00006 0.00001 -0.00004 -0.80439 D12 1.36437 0.00000 -0.00005 0.00002 -0.00003 1.36434 D13 1.21123 0.00000 -0.00007 0.00000 -0.00007 1.21116 D14 -3.06513 0.00000 -0.00008 0.00002 -0.00007 -3.06519 D15 -0.89641 0.00000 -0.00008 0.00003 -0.00005 -0.89646 D16 -0.74217 0.00000 -0.00003 0.00000 -0.00003 -0.74220 D17 1.26466 0.00000 -0.00004 0.00001 -0.00003 1.26463 D18 -2.84981 0.00000 -0.00004 0.00002 -0.00002 -2.84982 D19 1.05540 0.00000 0.00002 0.00000 0.00002 1.05542 D20 -1.02179 0.00000 0.00002 0.00000 0.00003 -1.02177 D21 -3.12530 0.00000 0.00003 0.00001 0.00004 -3.12526 D22 -2.94751 0.00000 0.00007 -0.00002 0.00005 -2.94746 D23 1.25848 0.00000 0.00007 -0.00001 0.00006 1.25854 D24 -0.84503 0.00000 0.00008 -0.00001 0.00007 -0.84496 D25 -0.95373 0.00000 0.00002 0.00000 0.00003 -0.95371 D26 -3.03092 0.00000 0.00003 0.00000 0.00003 -3.03089 D27 1.14875 0.00000 0.00003 0.00001 0.00005 1.14880 D28 1.07664 0.00000 -0.00012 0.00001 -0.00012 1.07653 D29 -1.06634 0.00000 -0.00016 0.00001 -0.00015 -1.06649 D30 3.14042 0.00000 -0.00014 0.00003 -0.00011 3.14031 D31 0.99115 0.00000 -0.00015 -0.00005 -0.00020 0.99095 D32 3.07797 0.00000 -0.00010 -0.00008 -0.00018 3.07779 D33 -1.02333 0.00000 -0.00014 -0.00006 -0.00020 -1.02353 D34 -1.11509 0.00000 -0.00015 -0.00003 -0.00018 -1.11527 D35 0.97173 0.00000 -0.00010 -0.00005 -0.00015 0.97158 D36 -3.12957 0.00000 -0.00015 -0.00003 -0.00018 -3.12975 D37 -3.12851 0.00000 -0.00015 -0.00004 -0.00019 -3.12869 D38 -1.04168 0.00000 -0.00010 -0.00007 -0.00017 -1.04185 D39 1.14020 0.00000 -0.00014 -0.00005 -0.00019 1.14000 D40 -1.04171 0.00000 -0.00010 0.00002 -0.00008 -1.04179 D41 3.13855 0.00000 -0.00008 0.00002 -0.00006 3.13848 D42 1.04706 0.00000 -0.00009 0.00002 -0.00007 1.04699 D43 1.05245 0.00000 -0.00003 -0.00002 -0.00005 1.05241 D44 -1.05048 0.00000 -0.00002 -0.00001 -0.00003 -1.05051 D45 3.14122 0.00000 -0.00002 -0.00002 -0.00004 3.14118 D46 3.04029 0.00000 -0.00006 0.00002 -0.00005 3.04025 D47 0.93736 0.00000 -0.00005 0.00002 -0.00003 0.93733 D48 -1.15412 0.00000 -0.00005 0.00002 -0.00004 -1.15416 D49 -1.14317 0.00000 0.00010 0.00010 0.00020 -1.14297 D50 3.07301 0.00000 0.00006 0.00012 0.00018 3.07318 D51 1.03752 0.00000 0.00007 0.00010 0.00017 1.03769 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000532 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-4.629884D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5174 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5307 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5171 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4852 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R9 R(6,8) 1.093 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5276 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0909 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5213 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4208 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0929 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0892 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0886 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0901 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2976 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9591 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6951 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.1012 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1801 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0709 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4298 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.3366 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.1748 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.9671 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.593 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.0427 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.4369 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.6359 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.4168 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.7927 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.6562 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.5634 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.5672 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3751 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.2733 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.7656 -DE/DX = 0.0 ! ! A21 A(6,9,21) 112.8612 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.5715 -DE/DX = 0.0 ! ! A23 A(10,9,21) 104.1906 -DE/DX = 0.0 ! ! A24 A(11,9,21) 110.8917 -DE/DX = 0.0 ! ! A25 A(9,11,12) 111.123 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.1105 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.5379 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6945 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.8225 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.4713 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.0851 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.7522 -DE/DX = 0.0 ! ! A33 A(5,15,18) 111.2753 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.2203 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6083 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8316 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.3086 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.4784 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 174.8483 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -55.0839 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 56.9622 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 54.7609 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -175.1712 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -63.1252 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -65.254 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 64.8139 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 176.86 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -161.0687 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -46.0859 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 78.1726 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 69.3983 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -175.6189 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -51.3604 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -42.5232 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 72.4596 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -163.2819 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 60.4698 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -58.5445 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) -179.0667 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -168.88 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 72.1056 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -48.4166 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -54.6448 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -173.6592 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 65.8186 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 61.687 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -61.0966 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 179.9328 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 56.7888 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 176.3548 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -58.6325 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -63.8901 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 55.676 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -179.3114 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -179.2502 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -59.6841 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 65.3285 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -59.6853 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) 179.8256 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 59.9924 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 60.3012 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -60.1879 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 179.9788 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 174.196 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 53.7069 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -66.1264 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -65.4988 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 176.0702 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 59.4453 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.062618 1.637623 1.023977 2 6 0 1.132825 1.074917 1.106522 3 1 0 1.206126 0.403124 1.959974 4 1 0 0.310917 1.767754 1.269360 5 6 0 0.882175 0.288353 -0.166713 6 6 0 -0.337900 -0.633926 -0.103876 7 1 0 -0.228987 -1.374922 -0.899211 8 1 0 -0.314937 -1.184367 0.840086 9 6 0 -1.705245 0.025959 -0.272601 10 1 0 -1.730901 0.563777 -1.221383 11 6 0 -2.811291 -1.018555 -0.277675 12 1 0 -2.674519 -1.731582 -1.090782 13 1 0 -3.780561 -0.536839 -0.395306 14 1 0 -2.814423 -1.578247 0.661053 15 6 0 0.890758 1.178878 -1.394885 16 1 0 1.859260 1.666725 -1.496412 17 1 0 0.129679 1.950715 -1.294976 18 1 0 0.693511 0.605388 -2.300653 19 8 0 2.060022 -0.587700 -0.392383 20 8 0 2.249235 -1.448913 0.559537 21 8 0 -1.958814 1.027651 0.702542 22 1 0 -2.011285 0.607678 1.563207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089938 0.000000 3 H 1.770214 1.088605 0.000000 4 H 1.773584 1.087231 1.772164 0.000000 5 C 2.152142 1.517444 2.154279 2.139455 0.000000 6 C 3.492058 2.558954 2.778303 2.841621 1.530729 7 H 4.245648 3.446622 3.660045 3.856242 2.130192 8 H 3.694619 2.696548 2.467370 3.048113 2.148401 9 C 4.298298 3.325197 3.688188 3.078377 2.602846 10 H 4.537132 3.725766 4.332779 3.438370 2.831316 11 C 5.701278 4.674899 4.813303 4.461505 3.919441 12 H 6.185807 5.215405 5.378056 5.169957 4.193342 13 H 6.394168 5.384664 5.594455 4.982214 4.740707 14 H 5.853124 4.776870 4.666674 4.618822 4.223059 15 C 2.726645 2.515242 3.457793 2.789479 1.517074 16 H 2.528747 2.766444 3.737630 3.171288 2.150047 17 H 3.035098 2.746000 3.761446 2.577235 2.145384 18 H 3.740739 3.467319 4.296118 3.773919 2.165596 19 O 2.637829 2.422954 2.691552 3.371783 1.485166 20 O 3.126857 2.813412 2.545455 3.822025 2.326883 21 O 4.080110 3.118279 3.462372 2.453715 3.061599 22 H 4.236536 3.211277 3.248231 2.612422 3.386252 6 7 8 9 10 6 C 0.000000 7 H 1.092471 0.000000 8 H 1.092967 1.751813 0.000000 9 C 1.527596 2.129424 2.153118 0.000000 10 H 2.150294 2.473478 3.051330 1.090914 0.000000 11 C 2.509145 2.679851 2.740194 1.521307 2.135791 12 H 2.763805 2.478817 3.097631 2.167455 2.485185 13 H 3.456338 3.683746 3.735777 2.153772 2.468778 14 H 2.758627 3.026589 2.536656 2.162282 3.050550 15 C 2.542157 2.832210 3.468965 3.054173 2.698434 16 H 3.472703 3.737518 4.279612 4.110416 3.765819 17 H 2.884045 3.368254 3.819019 2.849014 2.321803 18 H 2.724984 2.595510 3.752923 3.194177 2.654116 19 O 2.415658 2.473085 2.741427 3.816826 4.047745 20 O 2.792416 2.876630 2.593005 4.301815 4.802508 21 O 2.457339 3.366047 2.759397 1.420771 1.992138 22 H 2.668514 3.629158 2.571366 1.949935 2.799015 11 12 13 14 15 11 C 0.000000 12 H 1.090072 0.000000 13 H 1.088748 1.770431 0.000000 14 H 1.092920 1.764089 1.770267 0.000000 15 C 4.447700 4.612424 5.075831 5.055391 0.000000 16 H 5.523595 5.680509 6.154325 6.085048 1.089174 17 H 4.301252 4.632983 4.720944 4.994733 1.088557 18 H 4.360421 4.274207 4.995233 5.083854 1.090051 19 O 4.891675 4.920580 5.840805 5.084400 2.343712 20 O 5.147335 5.200654 6.172685 5.066326 3.545491 21 O 2.423738 3.367731 2.640391 2.743081 3.541487 22 H 2.583310 3.599399 2.876809 2.497435 4.183112 16 17 18 19 20 16 H 0.000000 17 H 1.764279 0.000000 18 H 1.769805 1.771779 0.000000 19 O 2.518257 3.314280 2.632927 0.000000 20 O 3.753159 4.414658 3.849820 1.297552 0.000000 21 O 4.452135 3.033798 4.028935 4.467579 4.884823 22 H 5.046184 3.815322 4.716497 4.672130 4.836213 21 22 21 O 0.000000 22 H 0.959101 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.064392 1.645742 -1.022504 2 6 0 -1.137841 1.078787 -1.112120 3 1 0 -1.220096 0.408522 -1.965958 4 1 0 -0.313804 1.767977 -1.279605 5 6 0 -0.882263 0.289300 0.158324 6 6 0 0.333000 -0.638616 0.085960 7 1 0 0.225998 -1.380186 0.881018 8 1 0 0.301040 -1.187642 -0.858564 9 6 0 1.704551 0.014602 0.246280 10 1 0 1.739178 0.550986 1.195589 11 6 0 2.805675 -1.035106 0.242435 12 1 0 2.671067 -1.748601 1.055493 13 1 0 3.777978 -0.558114 0.354128 14 1 0 2.799800 -1.593513 -0.697044 15 6 0 -0.878317 1.178163 1.387723 16 1 0 -1.843800 1.670417 1.496482 17 1 0 -0.114307 1.946551 1.283684 18 1 0 -0.677631 0.602505 2.291358 19 8 0 -2.062664 -0.581517 0.390810 20 8 0 -2.262387 -1.440519 -0.560960 21 8 0 1.956212 1.016433 -0.729214 22 1 0 2.000862 0.597404 -1.590780 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4627279 1.0069625 0.9197190 ********************************************************************** 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 -- -19.36403 -19.31452 -19.26223 -10.36251 -10.35014 Alpha occ. eigenvalues -- -10.29438 -10.28729 -10.28486 -10.27855 -1.30033 Alpha occ. eigenvalues -- -1.13947 -0.99137 -0.89817 -0.86186 -0.80365 Alpha occ. eigenvalues -- -0.80058 -0.72193 -0.67036 -0.61204 -0.59767 Alpha occ. eigenvalues -- -0.58688 -0.57346 -0.55802 -0.53374 -0.52467 Alpha occ. eigenvalues -- -0.51578 -0.49031 -0.48073 -0.47733 -0.46765 Alpha occ. eigenvalues -- -0.45805 -0.43408 -0.43109 -0.41408 -0.37522 Alpha occ. eigenvalues -- -0.35766 -0.35395 Alpha virt. eigenvalues -- 0.02740 0.03395 0.03606 0.04269 0.05014 Alpha virt. eigenvalues -- 0.05186 0.05852 0.05903 0.06829 0.07414 Alpha virt. eigenvalues -- 0.07693 0.08202 0.09400 0.10037 0.10507 Alpha virt. eigenvalues -- 0.11032 0.11399 0.11494 0.11923 0.12547 Alpha virt. eigenvalues -- 0.12940 0.13486 0.13593 0.14117 0.14559 Alpha virt. eigenvalues -- 0.14734 0.15090 0.15463 0.15766 0.16771 Alpha virt. eigenvalues -- 0.17007 0.17592 0.18058 0.18517 0.18646 Alpha virt. eigenvalues -- 0.19618 0.20247 0.20584 0.21085 0.21717 Alpha virt. eigenvalues -- 0.22590 0.22811 0.23021 0.23302 0.23897 Alpha virt. eigenvalues -- 0.24625 0.25201 0.25498 0.25875 0.26692 Alpha virt. eigenvalues -- 0.26812 0.27327 0.28250 0.28774 0.28826 Alpha virt. eigenvalues -- 0.29303 0.29511 0.29756 0.30116 0.30963 Alpha virt. eigenvalues -- 0.31321 0.32082 0.32320 0.32892 0.33378 Alpha virt. eigenvalues -- 0.33662 0.34164 0.34502 0.35128 0.35702 Alpha virt. eigenvalues -- 0.36005 0.36528 0.36606 0.37205 0.37998 Alpha virt. eigenvalues -- 0.38249 0.38339 0.39292 0.39706 0.40278 Alpha virt. eigenvalues -- 0.40485 0.41297 0.41601 0.41855 0.42053 Alpha virt. eigenvalues -- 0.42766 0.43039 0.43200 0.43714 0.44223 Alpha virt. eigenvalues -- 0.44305 0.44868 0.45492 0.45657 0.46499 Alpha virt. eigenvalues -- 0.46870 0.47788 0.48222 0.48574 0.49204 Alpha virt. eigenvalues -- 0.49726 0.49861 0.50368 0.50744 0.50835 Alpha virt. eigenvalues -- 0.51316 0.51892 0.52410 0.53095 0.53631 Alpha virt. eigenvalues -- 0.53941 0.54410 0.54753 0.55394 0.56426 Alpha virt. eigenvalues -- 0.56755 0.57052 0.57764 0.58025 0.59299 Alpha virt. eigenvalues -- 0.59613 0.59948 0.60188 0.60973 0.61871 Alpha virt. eigenvalues -- 0.62477 0.62865 0.63133 0.63923 0.64604 Alpha virt. eigenvalues -- 0.65376 0.66027 0.67303 0.67916 0.68263 Alpha virt. eigenvalues -- 0.69253 0.69424 0.69823 0.70324 0.70906 Alpha virt. eigenvalues -- 0.71696 0.72614 0.73299 0.73860 0.74625 Alpha virt. eigenvalues -- 0.75390 0.75625 0.76354 0.76965 0.77489 Alpha virt. eigenvalues -- 0.78456 0.79030 0.79856 0.79906 0.80775 Alpha virt. eigenvalues -- 0.81458 0.81727 0.82589 0.83286 0.84093 Alpha virt. eigenvalues -- 0.85078 0.85390 0.85945 0.86944 0.87226 Alpha virt. eigenvalues -- 0.87373 0.88074 0.88756 0.89228 0.89580 Alpha virt. eigenvalues -- 0.89984 0.91242 0.91890 0.92405 0.92855 Alpha virt. eigenvalues -- 0.93162 0.93215 0.93802 0.94046 0.94759 Alpha virt. eigenvalues -- 0.95794 0.95987 0.96508 0.97197 0.97800 Alpha virt. eigenvalues -- 0.99034 0.99849 1.00447 1.00948 1.01516 Alpha virt. eigenvalues -- 1.02390 1.03027 1.03292 1.03615 1.05038 Alpha virt. eigenvalues -- 1.05253 1.06072 1.06779 1.06892 1.07547 Alpha virt. eigenvalues -- 1.08384 1.09266 1.09355 1.09909 1.10209 Alpha virt. eigenvalues -- 1.10730 1.12035 1.12882 1.13054 1.13606 Alpha virt. eigenvalues -- 1.14482 1.15499 1.15792 1.16559 1.17128 Alpha virt. eigenvalues -- 1.18230 1.18383 1.19955 1.20131 1.21296 Alpha virt. eigenvalues -- 1.21856 1.22663 1.23736 1.23948 1.25123 Alpha virt. eigenvalues -- 1.25474 1.25996 1.27072 1.27607 1.27844 Alpha virt. eigenvalues -- 1.28465 1.28716 1.30722 1.31122 1.31472 Alpha virt. eigenvalues -- 1.32713 1.33391 1.33697 1.35271 1.35558 Alpha virt. eigenvalues -- 1.36369 1.36924 1.37603 1.38112 1.38731 Alpha virt. eigenvalues -- 1.39798 1.40642 1.41043 1.41471 1.41921 Alpha virt. eigenvalues -- 1.42989 1.43824 1.45201 1.45296 1.45553 Alpha virt. eigenvalues -- 1.46126 1.47661 1.48523 1.49325 1.50123 Alpha virt. eigenvalues -- 1.51548 1.51878 1.52420 1.52940 1.53441 Alpha virt. eigenvalues -- 1.54282 1.54875 1.55778 1.56124 1.57357 Alpha virt. eigenvalues -- 1.57825 1.58694 1.58940 1.59364 1.60478 Alpha virt. eigenvalues -- 1.60893 1.62340 1.62740 1.63209 1.63663 Alpha virt. eigenvalues -- 1.64310 1.64814 1.65370 1.66679 1.67295 Alpha virt. eigenvalues -- 1.67794 1.67955 1.68819 1.69129 1.69643 Alpha virt. eigenvalues -- 1.70334 1.71201 1.72507 1.72845 1.73750 Alpha virt. eigenvalues -- 1.74280 1.75096 1.76132 1.76526 1.77693 Alpha virt. eigenvalues -- 1.77955 1.79050 1.79496 1.80272 1.80698 Alpha virt. eigenvalues -- 1.81676 1.82504 1.83299 1.83569 1.84556 Alpha virt. eigenvalues -- 1.85794 1.86516 1.87110 1.87854 1.89328 Alpha virt. eigenvalues -- 1.90123 1.91351 1.91622 1.92513 1.93139 Alpha virt. eigenvalues -- 1.93908 1.95672 1.96046 1.97117 1.97865 Alpha virt. eigenvalues -- 1.98295 1.99112 2.00506 2.01105 2.01723 Alpha virt. eigenvalues -- 2.02820 2.03506 2.04197 2.05142 2.06394 Alpha virt. eigenvalues -- 2.06942 2.08697 2.09430 2.09505 2.11059 Alpha virt. eigenvalues -- 2.12476 2.13197 2.13498 2.14315 2.15623 Alpha virt. eigenvalues -- 2.16324 2.18528 2.19180 2.20255 2.21054 Alpha virt. eigenvalues -- 2.21591 2.22273 2.23103 2.24197 2.26138 Alpha virt. eigenvalues -- 2.26428 2.27533 2.28312 2.29430 2.30271 Alpha virt. eigenvalues -- 2.32111 2.33198 2.33855 2.34329 2.35032 Alpha virt. eigenvalues -- 2.36877 2.37153 2.37809 2.38431 2.39525 Alpha virt. eigenvalues -- 2.41204 2.41913 2.44229 2.46906 2.48013 Alpha virt. eigenvalues -- 2.49513 2.50807 2.51602 2.53806 2.55031 Alpha virt. eigenvalues -- 2.57147 2.58602 2.60053 2.60112 2.63589 Alpha virt. eigenvalues -- 2.65648 2.67344 2.69764 2.71654 2.72336 Alpha virt. eigenvalues -- 2.73018 2.74930 2.76087 2.78597 2.80684 Alpha virt. eigenvalues -- 2.81970 2.83684 2.85377 2.89809 2.91361 Alpha virt. eigenvalues -- 2.93813 2.95589 2.96188 2.97037 2.99931 Alpha virt. eigenvalues -- 3.00752 3.01951 3.06333 3.07188 3.08637 Alpha virt. eigenvalues -- 3.09348 3.11957 3.16523 3.18777 3.20474 Alpha virt. eigenvalues -- 3.23947 3.25163 3.27621 3.28031 3.30524 Alpha virt. eigenvalues -- 3.32204 3.32955 3.35370 3.35888 3.37309 Alpha virt. eigenvalues -- 3.38851 3.40464 3.42069 3.43028 3.43658 Alpha virt. eigenvalues -- 3.45591 3.46506 3.46940 3.49618 3.50490 Alpha virt. eigenvalues -- 3.50763 3.52062 3.53297 3.53784 3.54584 Alpha virt. eigenvalues -- 3.56689 3.57735 3.58643 3.59137 3.59696 Alpha virt. eigenvalues -- 3.60388 3.61780 3.62780 3.63202 3.65071 Alpha virt. eigenvalues -- 3.66230 3.67616 3.67900 3.68653 3.69597 Alpha virt. eigenvalues -- 3.70968 3.72267 3.72478 3.73051 3.73627 Alpha virt. eigenvalues -- 3.75688 3.76280 3.77923 3.79161 3.79839 Alpha virt. eigenvalues -- 3.80494 3.82577 3.83812 3.85580 3.86394 Alpha virt. eigenvalues -- 3.87872 3.88965 3.90210 3.91210 3.92230 Alpha virt. eigenvalues -- 3.92953 3.93839 3.95040 3.95521 3.96766 Alpha virt. eigenvalues -- 3.97334 3.97939 4.00163 4.01447 4.02308 Alpha virt. eigenvalues -- 4.03247 4.04549 4.05514 4.07549 4.08338 Alpha virt. eigenvalues -- 4.08765 4.10838 4.12545 4.12636 4.14277 Alpha virt. eigenvalues -- 4.15529 4.16110 4.18076 4.19496 4.22348 Alpha virt. eigenvalues -- 4.22552 4.23127 4.25063 4.26827 4.27298 Alpha virt. eigenvalues -- 4.28572 4.29620 4.31206 4.33540 4.36839 Alpha virt. eigenvalues -- 4.37197 4.40279 4.40782 4.41269 4.43154 Alpha virt. eigenvalues -- 4.44077 4.46077 4.48419 4.49276 4.50010 Alpha virt. eigenvalues -- 4.51487 4.51803 4.52633 4.53642 4.54017 Alpha virt. eigenvalues -- 4.56699 4.57814 4.59069 4.60587 4.61577 Alpha virt. eigenvalues -- 4.62299 4.63399 4.64410 4.67011 4.68586 Alpha virt. eigenvalues -- 4.69425 4.70404 4.70534 4.73154 4.73851 Alpha virt. eigenvalues -- 4.75141 4.77451 4.78810 4.79888 4.81200 Alpha virt. eigenvalues -- 4.82154 4.84235 4.85202 4.86253 4.87842 Alpha virt. eigenvalues -- 4.88589 4.90050 4.91391 4.92320 4.93977 Alpha virt. eigenvalues -- 4.94450 4.97546 5.00520 5.02178 5.02986 Alpha virt. eigenvalues -- 5.03589 5.05693 5.06606 5.09693 5.10125 Alpha virt. eigenvalues -- 5.11561 5.12828 5.13757 5.15515 5.17651 Alpha virt. eigenvalues -- 5.18451 5.19138 5.20718 5.23036 5.23816 Alpha virt. eigenvalues -- 5.24966 5.26809 5.28408 5.29206 5.30806 Alpha virt. eigenvalues -- 5.31345 5.32579 5.34284 5.36607 5.38563 Alpha virt. eigenvalues -- 5.39179 5.40051 5.42273 5.45133 5.47486 Alpha virt. eigenvalues -- 5.48464 5.49986 5.52151 5.53557 5.54983 Alpha virt. eigenvalues -- 5.55540 5.57702 5.60743 5.62074 5.64114 Alpha virt. eigenvalues -- 5.68466 5.69570 5.72829 5.79015 5.83035 Alpha virt. eigenvalues -- 5.84479 5.86164 5.87675 5.88552 5.90907 Alpha virt. eigenvalues -- 5.93040 5.94233 5.96281 5.96908 6.01481 Alpha virt. eigenvalues -- 6.01721 6.03467 6.06234 6.07051 6.09866 Alpha virt. eigenvalues -- 6.12140 6.13476 6.25201 6.29053 6.31484 Alpha virt. eigenvalues -- 6.33781 6.41546 6.43313 6.49407 6.52970 Alpha virt. eigenvalues -- 6.54520 6.56693 6.58074 6.58366 6.64254 Alpha virt. eigenvalues -- 6.66170 6.66304 6.68877 6.70179 6.70908 Alpha virt. eigenvalues -- 6.73813 6.74553 6.78051 6.83780 6.85887 Alpha virt. eigenvalues -- 6.87115 6.93612 7.00712 7.02778 7.06124 Alpha virt. eigenvalues -- 7.08315 7.17037 7.19430 7.21135 7.21550 Alpha virt. eigenvalues -- 7.28147 7.33213 7.35549 7.43762 7.51057 Alpha virt. eigenvalues -- 7.53064 7.60725 7.84790 7.90539 8.03163 Alpha virt. eigenvalues -- 8.27944 8.41005 13.77565 15.72667 16.64496 Alpha virt. eigenvalues -- 17.59390 17.76618 17.84618 18.16295 18.77708 Alpha virt. eigenvalues -- 19.93534 Beta occ. eigenvalues -- -19.35489 -19.29786 -19.26223 -10.36285 -10.35016 Beta occ. eigenvalues -- -10.29419 -10.28730 -10.28485 -10.27836 -1.27158 Beta occ. eigenvalues -- -1.13946 -0.97074 -0.88874 -0.84947 -0.80284 Beta occ. eigenvalues -- -0.79966 -0.72035 -0.66240 -0.60007 -0.58483 Beta occ. eigenvalues -- -0.58345 -0.56220 -0.53985 -0.52698 -0.51374 Beta occ. eigenvalues -- -0.50222 -0.48628 -0.48008 -0.46869 -0.46542 Beta occ. eigenvalues -- -0.45464 -0.43259 -0.41997 -0.41307 -0.37157 Beta occ. eigenvalues -- -0.33871 Beta virt. eigenvalues -- -0.02391 0.02746 0.03396 0.03623 0.04283 Beta virt. eigenvalues -- 0.05029 0.05187 0.05902 0.05908 0.06870 Beta virt. eigenvalues -- 0.07416 0.07707 0.08249 0.09415 0.10068 Beta virt. eigenvalues -- 0.10519 0.11055 0.11414 0.11529 0.11960 Beta virt. eigenvalues -- 0.12602 0.13004 0.13588 0.13609 0.14145 Beta virt. eigenvalues -- 0.14573 0.14743 0.15180 0.15504 0.15843 Beta virt. eigenvalues -- 0.16906 0.17074 0.17606 0.18075 0.18569 Beta virt. eigenvalues -- 0.18746 0.19663 0.20280 0.20608 0.21227 Beta virt. eigenvalues -- 0.21827 0.22686 0.22936 0.23265 0.23642 Beta virt. eigenvalues -- 0.23955 0.24766 0.25263 0.25634 0.26034 Beta virt. eigenvalues -- 0.26724 0.26948 0.27370 0.28304 0.28920 Beta virt. eigenvalues -- 0.28959 0.29453 0.29735 0.29764 0.30260 Beta virt. eigenvalues -- 0.31076 0.31511 0.32171 0.32365 0.32930 Beta virt. eigenvalues -- 0.33449 0.33720 0.34163 0.34520 0.35140 Beta virt. eigenvalues -- 0.35728 0.36020 0.36554 0.36643 0.37213 Beta virt. eigenvalues -- 0.38002 0.38302 0.38361 0.39345 0.39747 Beta virt. eigenvalues -- 0.40308 0.40528 0.41329 0.41627 0.41893 Beta virt. eigenvalues -- 0.42101 0.42787 0.43059 0.43217 0.43744 Beta virt. eigenvalues -- 0.44253 0.44419 0.44916 0.45515 0.45668 Beta virt. eigenvalues -- 0.46525 0.46874 0.47808 0.48255 0.48617 Beta virt. eigenvalues -- 0.49222 0.49757 0.49900 0.50373 0.50796 Beta virt. eigenvalues -- 0.50846 0.51341 0.51910 0.52408 0.53126 Beta virt. eigenvalues -- 0.53640 0.53955 0.54436 0.54769 0.55409 Beta virt. eigenvalues -- 0.56473 0.56821 0.57059 0.57773 0.58065 Beta virt. eigenvalues -- 0.59323 0.59646 0.59972 0.60247 0.61016 Beta virt. eigenvalues -- 0.61945 0.62510 0.62867 0.63211 0.63950 Beta virt. eigenvalues -- 0.64638 0.65431 0.66152 0.67397 0.67925 Beta virt. eigenvalues -- 0.68315 0.69303 0.69543 0.69894 0.70386 Beta virt. eigenvalues -- 0.70952 0.71717 0.72668 0.73334 0.73989 Beta virt. eigenvalues -- 0.74705 0.75409 0.75640 0.76382 0.77062 Beta virt. eigenvalues -- 0.77517 0.78532 0.79121 0.79917 0.80250 Beta virt. eigenvalues -- 0.80853 0.81509 0.81768 0.82628 0.83333 Beta virt. eigenvalues -- 0.84209 0.85126 0.85422 0.86069 0.86986 Beta virt. eigenvalues -- 0.87370 0.87392 0.88154 0.88820 0.89237 Beta virt. eigenvalues -- 0.89655 0.90030 0.91302 0.91930 0.92456 Beta virt. eigenvalues -- 0.92887 0.93230 0.93255 0.93894 0.94140 Beta virt. eigenvalues -- 0.94918 0.95806 0.96120 0.96692 0.97237 Beta virt. eigenvalues -- 0.97884 0.99133 0.99894 1.00501 1.01036 Beta virt. eigenvalues -- 1.01556 1.02493 1.03083 1.03370 1.03714 Beta virt. eigenvalues -- 1.05068 1.05344 1.06159 1.06890 1.06956 Beta virt. eigenvalues -- 1.07624 1.08462 1.09282 1.09420 1.09939 Beta virt. eigenvalues -- 1.10286 1.10819 1.12083 1.12900 1.13073 Beta virt. eigenvalues -- 1.13657 1.14549 1.15505 1.15802 1.16593 Beta virt. eigenvalues -- 1.17148 1.18259 1.18420 1.20056 1.20182 Beta virt. eigenvalues -- 1.21321 1.21904 1.22721 1.23790 1.23964 Beta virt. eigenvalues -- 1.25174 1.25507 1.26099 1.27092 1.27648 Beta virt. eigenvalues -- 1.27878 1.28522 1.28745 1.30766 1.31151 Beta virt. eigenvalues -- 1.31551 1.32740 1.33439 1.33729 1.35309 Beta virt. eigenvalues -- 1.35590 1.36398 1.36978 1.37725 1.38169 Beta virt. eigenvalues -- 1.38768 1.39864 1.40684 1.41108 1.41709 Beta virt. eigenvalues -- 1.41970 1.43218 1.43972 1.45249 1.45350 Beta virt. eigenvalues -- 1.45789 1.46466 1.47729 1.48539 1.49453 Beta virt. eigenvalues -- 1.50185 1.51620 1.51956 1.52476 1.53123 Beta virt. eigenvalues -- 1.53496 1.54333 1.54922 1.55807 1.56229 Beta virt. eigenvalues -- 1.57404 1.57926 1.58741 1.58994 1.59377 Beta virt. eigenvalues -- 1.60501 1.60922 1.62381 1.62803 1.63266 Beta virt. eigenvalues -- 1.63755 1.64380 1.64880 1.65440 1.66716 Beta virt. eigenvalues -- 1.67370 1.67835 1.68009 1.68882 1.69160 Beta virt. eigenvalues -- 1.69721 1.70356 1.71254 1.72531 1.72915 Beta virt. eigenvalues -- 1.73843 1.74427 1.75172 1.76162 1.76635 Beta virt. eigenvalues -- 1.77782 1.78123 1.79090 1.79543 1.80492 Beta virt. eigenvalues -- 1.80751 1.81714 1.82553 1.83380 1.83701 Beta virt. eigenvalues -- 1.84643 1.85851 1.86616 1.87156 1.87943 Beta virt. eigenvalues -- 1.89368 1.90302 1.91420 1.91673 1.92549 Beta virt. eigenvalues -- 1.93188 1.94005 1.95754 1.96190 1.97168 Beta virt. eigenvalues -- 1.97942 1.98450 1.99288 2.00692 2.01295 Beta virt. eigenvalues -- 2.01926 2.02887 2.03754 2.04370 2.05333 Beta virt. eigenvalues -- 2.06616 2.07125 2.08874 2.09547 2.09599 Beta virt. eigenvalues -- 2.11376 2.12582 2.13285 2.13722 2.14582 Beta virt. eigenvalues -- 2.15991 2.16755 2.18789 2.19250 2.20459 Beta virt. eigenvalues -- 2.21659 2.22112 2.22490 2.23398 2.24466 Beta virt. eigenvalues -- 2.26431 2.26930 2.27765 2.28543 2.29692 Beta virt. eigenvalues -- 2.30835 2.32231 2.33390 2.34178 2.34655 Beta virt. eigenvalues -- 2.35578 2.37055 2.37338 2.37894 2.38766 Beta virt. eigenvalues -- 2.39641 2.41669 2.42177 2.44519 2.47397 Beta virt. eigenvalues -- 2.48256 2.49729 2.50955 2.51713 2.54003 Beta virt. eigenvalues -- 2.55186 2.57479 2.58951 2.60349 2.60540 Beta virt. eigenvalues -- 2.63787 2.66035 2.67784 2.69998 2.72052 Beta virt. eigenvalues -- 2.72572 2.73256 2.75155 2.76423 2.78758 Beta virt. eigenvalues -- 2.80793 2.82222 2.83843 2.85685 2.89983 Beta virt. eigenvalues -- 2.91430 2.94003 2.95702 2.96464 2.97080 Beta virt. eigenvalues -- 3.00112 3.01044 3.02174 3.06574 3.07543 Beta virt. eigenvalues -- 3.08884 3.09703 3.12188 3.16675 3.18929 Beta virt. eigenvalues -- 3.20638 3.24089 3.25994 3.27722 3.28216 Beta virt. eigenvalues -- 3.30773 3.32514 3.33263 3.35435 3.36114 Beta virt. eigenvalues -- 3.37584 3.38965 3.40665 3.42265 3.43218 Beta virt. eigenvalues -- 3.43691 3.45636 3.46596 3.47102 3.49741 Beta virt. eigenvalues -- 3.50544 3.50856 3.52170 3.53466 3.53842 Beta virt. eigenvalues -- 3.54621 3.56803 3.57870 3.58694 3.59196 Beta virt. eigenvalues -- 3.59723 3.60443 3.61888 3.62836 3.63267 Beta virt. eigenvalues -- 3.65114 3.66263 3.67695 3.67943 3.68767 Beta virt. eigenvalues -- 3.69645 3.70988 3.72331 3.72555 3.73093 Beta virt. eigenvalues -- 3.73671 3.75713 3.76323 3.78013 3.79202 Beta virt. eigenvalues -- 3.79884 3.80564 3.82630 3.83875 3.85625 Beta virt. eigenvalues -- 3.86463 3.87918 3.89024 3.90267 3.91267 Beta virt. eigenvalues -- 3.92253 3.93013 3.93870 3.95129 3.95559 Beta virt. eigenvalues -- 3.96872 3.97406 3.98009 4.00191 4.01512 Beta virt. eigenvalues -- 4.02393 4.03299 4.04598 4.05588 4.07614 Beta virt. eigenvalues -- 4.08398 4.08851 4.10993 4.12664 4.12692 Beta virt. eigenvalues -- 4.14364 4.15599 4.16198 4.18199 4.19722 Beta virt. eigenvalues -- 4.22399 4.22651 4.23269 4.25202 4.26970 Beta virt. eigenvalues -- 4.27372 4.28744 4.29662 4.31236 4.33579 Beta virt. eigenvalues -- 4.36899 4.37279 4.40393 4.40895 4.41366 Beta virt. eigenvalues -- 4.43175 4.44144 4.46227 4.48514 4.49428 Beta virt. eigenvalues -- 4.50351 4.51846 4.51906 4.52647 4.53737 Beta virt. eigenvalues -- 4.54114 4.56929 4.57847 4.59678 4.61046 Beta virt. eigenvalues -- 4.61605 4.62349 4.63598 4.64726 4.67323 Beta virt. eigenvalues -- 4.69073 4.69569 4.70477 4.71752 4.73498 Beta virt. eigenvalues -- 4.73883 4.75859 4.77516 4.78907 4.80115 Beta virt. eigenvalues -- 4.81347 4.82458 4.84409 4.85348 4.86390 Beta virt. eigenvalues -- 4.88110 4.88762 4.90230 4.91773 4.92565 Beta virt. eigenvalues -- 4.94058 4.94569 4.97679 5.00615 5.02223 Beta virt. eigenvalues -- 5.03165 5.03626 5.05715 5.06754 5.09830 Beta virt. eigenvalues -- 5.10165 5.11665 5.12859 5.14085 5.15551 Beta virt. eigenvalues -- 5.17728 5.18490 5.19273 5.20727 5.23109 Beta virt. eigenvalues -- 5.23883 5.25061 5.26860 5.28526 5.29260 Beta virt. eigenvalues -- 5.30837 5.31443 5.32612 5.34316 5.36639 Beta virt. eigenvalues -- 5.38589 5.39222 5.40083 5.42296 5.45175 Beta virt. eigenvalues -- 5.47547 5.48487 5.50058 5.52214 5.53615 Beta virt. eigenvalues -- 5.55064 5.55565 5.57749 5.60794 5.62115 Beta virt. eigenvalues -- 5.64159 5.68555 5.69598 5.72968 5.79859 Beta virt. eigenvalues -- 5.83082 5.84611 5.86273 5.88100 5.88608 Beta virt. eigenvalues -- 5.90983 5.93099 5.94553 5.96677 5.97072 Beta virt. eigenvalues -- 6.01613 6.01871 6.04442 6.06772 6.08002 Beta virt. eigenvalues -- 6.10259 6.12666 6.14182 6.26557 6.32143 Beta virt. eigenvalues -- 6.34074 6.36266 6.42437 6.43521 6.49547 Beta virt. eigenvalues -- 6.53781 6.55899 6.57471 6.58675 6.60074 Beta virt. eigenvalues -- 6.65140 6.67282 6.67573 6.69641 6.70826 Beta virt. eigenvalues -- 6.71180 6.74460 6.76174 6.78856 6.86089 Beta virt. eigenvalues -- 6.89255 6.91521 6.95032 7.02690 7.05153 Beta virt. eigenvalues -- 7.07636 7.09376 7.17136 7.19748 7.22762 Beta virt. eigenvalues -- 7.25099 7.29347 7.33297 7.38448 7.45239 Beta virt. eigenvalues -- 7.52096 7.54940 7.60967 7.85887 7.90577 Beta virt. eigenvalues -- 8.04410 8.27956 8.42025 13.80358 15.74075 Beta virt. eigenvalues -- 16.64501 17.59391 17.76616 17.84623 18.16314 Beta virt. eigenvalues -- 18.77724 19.93559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.439693 0.539661 0.016260 -0.028967 -0.127084 -0.027073 2 C 0.539661 6.870957 0.494458 0.267935 -0.584429 -0.164363 3 H 0.016260 0.494458 0.385586 -0.016468 -0.121761 -0.048151 4 H -0.028967 0.267935 -0.016468 0.370112 0.048489 0.009122 5 C -0.127084 -0.584429 -0.121761 0.048489 7.380562 -0.690848 6 C -0.027073 -0.164363 -0.048151 0.009122 -0.690848 6.724534 7 H -0.001937 0.010443 0.003352 0.002275 -0.318879 0.471939 8 H -0.008603 -0.089134 -0.036195 0.014994 -0.003630 0.208837 9 C 0.000967 -0.025091 0.006532 -0.009460 0.042802 -0.013746 10 H -0.001690 -0.017045 -0.000871 0.004704 0.082123 -0.105137 11 C 0.000729 0.007425 0.000759 -0.001498 0.014019 0.041466 12 H 0.000115 0.001271 0.000012 -0.000260 -0.005049 -0.009569 13 H -0.000052 0.001314 0.000307 0.000098 -0.013856 0.008732 14 H 0.000289 0.003786 0.000420 -0.000225 0.013793 -0.011603 15 C -0.006815 0.036241 0.024242 -0.017665 -0.724661 -0.035128 16 H -0.020086 -0.060875 -0.003858 0.000515 -0.131777 0.028440 17 H -0.001598 -0.013163 -0.002041 0.004485 -0.048466 0.037747 18 H 0.003838 0.029972 0.002543 -0.003795 0.006242 -0.076818 19 O 0.014643 0.067862 0.010032 -0.003367 -0.483892 0.189399 20 O 0.010872 0.033822 0.011807 -0.006477 -0.081266 0.010055 21 O -0.001871 -0.008618 -0.002665 0.017637 -0.045744 0.010419 22 H 0.001582 0.008636 0.002317 -0.005984 0.009347 0.021754 7 8 9 10 11 12 1 H -0.001937 -0.008603 0.000967 -0.001690 0.000729 0.000115 2 C 0.010443 -0.089134 -0.025091 -0.017045 0.007425 0.001271 3 H 0.003352 -0.036195 0.006532 -0.000871 0.000759 0.000012 4 H 0.002275 0.014994 -0.009460 0.004704 -0.001498 -0.000260 5 C -0.318879 -0.003630 0.042802 0.082123 0.014019 -0.005049 6 C 0.471939 0.208837 -0.013746 -0.105137 0.041466 -0.009569 7 H 0.672426 -0.063305 -0.028987 0.019568 -0.004799 -0.012650 8 H -0.063305 0.745637 -0.022688 0.029038 -0.060385 -0.015617 9 C -0.028987 -0.022688 5.644492 0.416740 -0.362962 -0.001205 10 H 0.019568 0.029038 0.416740 0.539162 -0.170003 -0.017018 11 C -0.004799 -0.060385 -0.362962 -0.170003 6.525814 0.413274 12 H -0.012650 -0.015617 -0.001205 -0.017018 0.413274 0.367280 13 H 0.001611 -0.008645 -0.041216 -0.019822 0.457324 -0.001434 14 H -0.004120 -0.023555 -0.059760 -0.004523 0.416269 0.008123 15 C -0.032023 -0.017226 0.011818 -0.029185 -0.011135 0.004624 16 H 0.000452 0.002410 0.000278 0.005731 -0.001912 -0.000215 17 H 0.003466 0.011382 -0.013188 -0.020683 -0.000857 0.000064 18 H -0.032306 -0.003898 0.009175 -0.005317 0.002875 0.001705 19 O 0.027885 0.011782 -0.019776 -0.001817 -0.002031 0.000215 20 O 0.007158 -0.064545 -0.001892 -0.003223 -0.000506 0.001298 21 O 0.001736 0.004534 -0.277414 -0.023006 0.023835 0.001660 22 H 0.001882 -0.011136 -0.013137 -0.024496 0.041180 -0.000038 13 14 15 16 17 18 1 H -0.000052 0.000289 -0.006815 -0.020086 -0.001598 0.003838 2 C 0.001314 0.003786 0.036241 -0.060875 -0.013163 0.029972 3 H 0.000307 0.000420 0.024242 -0.003858 -0.002041 0.002543 4 H 0.000098 -0.000225 -0.017665 0.000515 0.004485 -0.003795 5 C -0.013856 0.013793 -0.724661 -0.131777 -0.048466 0.006242 6 C 0.008732 -0.011603 -0.035128 0.028440 0.037747 -0.076818 7 H 0.001611 -0.004120 -0.032023 0.000452 0.003466 -0.032306 8 H -0.008645 -0.023555 -0.017226 0.002410 0.011382 -0.003898 9 C -0.041216 -0.059760 0.011818 0.000278 -0.013188 0.009175 10 H -0.019822 -0.004523 -0.029185 0.005731 -0.020683 -0.005317 11 C 0.457324 0.416269 -0.011135 -0.001912 -0.000857 0.002875 12 H -0.001434 0.008123 0.004624 -0.000215 0.000064 0.001705 13 H 0.399219 -0.006411 0.002574 0.000038 0.000248 -0.000253 14 H -0.006411 0.381032 -0.003710 -0.000234 -0.001127 0.000273 15 C 0.002574 -0.003710 6.793786 0.538301 0.330528 0.385607 16 H 0.000038 -0.000234 0.538301 0.502444 -0.019553 -0.021392 17 H 0.000248 -0.001127 0.330528 -0.019553 0.398729 -0.018006 18 H -0.000253 0.000273 0.385607 -0.021392 -0.018006 0.420910 19 O 0.000010 -0.000167 0.000450 0.023939 -0.003134 0.019496 20 O 0.000386 0.000375 0.010756 -0.003414 0.000244 -0.005745 21 O -0.026902 0.015962 0.001288 0.001399 0.004317 -0.001212 22 H 0.008754 0.006896 0.002305 -0.000522 0.000505 0.000901 19 20 21 22 1 H 0.014643 0.010872 -0.001871 0.001582 2 C 0.067862 0.033822 -0.008618 0.008636 3 H 0.010032 0.011807 -0.002665 0.002317 4 H -0.003367 -0.006477 0.017637 -0.005984 5 C -0.483892 -0.081266 -0.045744 0.009347 6 C 0.189399 0.010055 0.010419 0.021754 7 H 0.027885 0.007158 0.001736 0.001882 8 H 0.011782 -0.064545 0.004534 -0.011136 9 C -0.019776 -0.001892 -0.277414 -0.013137 10 H -0.001817 -0.003223 -0.023006 -0.024496 11 C -0.002031 -0.000506 0.023835 0.041180 12 H 0.000215 0.001298 0.001660 -0.000038 13 H 0.000010 0.000386 -0.026902 0.008754 14 H -0.000167 0.000375 0.015962 0.006896 15 C 0.000450 0.010756 0.001288 0.002305 16 H 0.023939 -0.003414 0.001399 -0.000522 17 H -0.003134 0.000244 0.004317 0.000505 18 H 0.019496 -0.005745 -0.001212 0.000901 19 O 8.778798 -0.303122 0.001125 -0.000634 20 O -0.303122 8.805770 0.000551 -0.000090 21 O 0.001125 0.000551 8.856815 0.162012 22 H -0.000634 -0.000090 0.162012 0.689011 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006692 -0.004988 0.004206 -0.005065 -0.005441 0.003297 2 C -0.004988 -0.023737 -0.007619 0.010140 0.022142 0.020099 3 H 0.004206 -0.007619 0.002257 -0.002564 0.002681 0.009176 4 H -0.005065 0.010140 -0.002564 0.002059 0.002219 -0.011424 5 C -0.005441 0.022142 0.002681 0.002219 -0.079335 0.052401 6 C 0.003297 0.020099 0.009176 -0.011424 0.052401 0.057359 7 H -0.000462 0.003488 -0.001585 0.000986 -0.000103 -0.039794 8 H -0.002394 0.000734 -0.006301 0.005185 -0.017755 -0.071671 9 C -0.001529 -0.005814 -0.002991 0.003522 -0.019410 0.023403 10 H -0.000603 -0.002218 -0.000994 0.001579 -0.006221 -0.002650 11 C 0.000101 0.000078 0.000376 -0.000404 0.000694 0.003482 12 H 0.000033 0.000044 0.000131 -0.000090 0.001854 0.000605 13 H 0.000014 -0.000013 0.000082 -0.000036 0.000268 -0.001562 14 H 0.000021 -0.000102 0.000111 -0.000056 0.000545 0.001275 15 C 0.005408 0.004098 0.003095 -0.005371 0.012825 -0.008569 16 H 0.000939 0.002224 0.000503 -0.001129 -0.001896 0.001724 17 H 0.000938 0.001349 0.000401 -0.001439 0.002142 -0.003065 18 H -0.000548 -0.000786 -0.000074 0.000635 -0.002128 -0.003919 19 O 0.005892 -0.011604 0.003430 -0.002592 -0.015792 -0.031749 20 O -0.007788 -0.007935 -0.008001 0.003349 0.043011 0.014712 21 O 0.000006 0.000699 0.000031 -0.000044 0.000982 -0.002621 22 H -0.000209 -0.000885 -0.000682 0.000784 -0.000647 0.000585 7 8 9 10 11 12 1 H -0.000462 -0.002394 -0.001529 -0.000603 0.000101 0.000033 2 C 0.003488 0.000734 -0.005814 -0.002218 0.000078 0.000044 3 H -0.001585 -0.006301 -0.002991 -0.000994 0.000376 0.000131 4 H 0.000986 0.005185 0.003522 0.001579 -0.000404 -0.000090 5 C -0.000103 -0.017755 -0.019410 -0.006221 0.000694 0.001854 6 C -0.039794 -0.071671 0.023403 -0.002650 0.003482 0.000605 7 H 0.014667 0.026115 0.000629 0.008754 -0.004467 -0.003469 8 H 0.026115 0.073208 -0.005205 0.007790 -0.008176 -0.003239 9 C 0.000629 -0.005205 0.008467 -0.010275 0.005397 0.000855 10 H 0.008754 0.007790 -0.010275 0.009812 -0.004296 -0.001115 11 C -0.004467 -0.008176 0.005397 -0.004296 0.005444 0.001173 12 H -0.003469 -0.003239 0.000855 -0.001115 0.001173 0.002210 13 H -0.001966 -0.002850 0.001550 -0.002129 0.000648 0.001594 14 H -0.000219 -0.000727 -0.000450 -0.000046 0.000108 -0.000128 15 C -0.006580 -0.001577 -0.000757 -0.001275 0.000703 -0.000095 16 H -0.000555 -0.000482 0.000065 -0.000201 0.000022 0.000002 17 H -0.000935 -0.000042 0.000445 0.000241 0.000074 -0.000072 18 H 0.003945 0.001382 -0.001658 0.000933 -0.000287 -0.000044 19 O 0.013999 0.017525 0.003040 0.002310 -0.000588 -0.000615 20 O -0.016327 -0.017298 -0.000288 -0.000411 0.000820 0.000356 21 O -0.000008 0.000438 0.000977 0.000560 -0.000397 -0.000156 22 H 0.000491 0.001345 -0.000881 0.000340 -0.000130 -0.000090 13 14 15 16 17 18 1 H 0.000014 0.000021 0.005408 0.000939 0.000938 -0.000548 2 C -0.000013 -0.000102 0.004098 0.002224 0.001349 -0.000786 3 H 0.000082 0.000111 0.003095 0.000503 0.000401 -0.000074 4 H -0.000036 -0.000056 -0.005371 -0.001129 -0.001439 0.000635 5 C 0.000268 0.000545 0.012825 -0.001896 0.002142 -0.002128 6 C -0.001562 0.001275 -0.008569 0.001724 -0.003065 -0.003919 7 H -0.001966 -0.000219 -0.006580 -0.000555 -0.000935 0.003945 8 H -0.002850 -0.000727 -0.001577 -0.000482 -0.000042 0.001382 9 C 0.001550 -0.000450 -0.000757 0.000065 0.000445 -0.001658 10 H -0.002129 -0.000046 -0.001275 -0.000201 0.000241 0.000933 11 C 0.000648 0.000108 0.000703 0.000022 0.000074 -0.000287 12 H 0.001594 -0.000128 -0.000095 0.000002 -0.000072 -0.000044 13 H 0.005889 -0.000786 -0.000139 -0.000014 -0.000084 -0.000026 14 H -0.000786 0.000180 0.000159 0.000003 0.000048 -0.000026 15 C -0.000139 0.000159 0.005058 -0.001144 -0.002358 0.001224 16 H -0.000014 0.000003 -0.001144 0.001515 0.000653 -0.003193 17 H -0.000084 0.000048 -0.002358 0.000653 -0.003328 0.003998 18 H -0.000026 -0.000026 0.001224 -0.003193 0.003998 0.000086 19 O -0.000154 -0.000153 0.007813 0.000822 0.001362 0.000234 20 O 0.000083 0.000183 -0.001427 0.000305 -0.000185 -0.000276 21 O -0.000334 -0.000019 -0.000413 -0.000059 -0.000108 0.000121 22 H -0.000231 0.000017 -0.000028 -0.000002 0.000019 0.000045 19 20 21 22 1 H 0.005892 -0.007788 0.000006 -0.000209 2 C -0.011604 -0.007935 0.000699 -0.000885 3 H 0.003430 -0.008001 0.000031 -0.000682 4 H -0.002592 0.003349 -0.000044 0.000784 5 C -0.015792 0.043011 0.000982 -0.000647 6 C -0.031749 0.014712 -0.002621 0.000585 7 H 0.013999 -0.016327 -0.000008 0.000491 8 H 0.017525 -0.017298 0.000438 0.001345 9 C 0.003040 -0.000288 0.000977 -0.000881 10 H 0.002310 -0.000411 0.000560 0.000340 11 C -0.000588 0.000820 -0.000397 -0.000130 12 H -0.000615 0.000356 -0.000156 -0.000090 13 H -0.000154 0.000083 -0.000334 -0.000231 14 H -0.000153 0.000183 -0.000019 0.000017 15 C 0.007813 -0.001427 -0.000413 -0.000028 16 H 0.000822 0.000305 -0.000059 -0.000002 17 H 0.001362 -0.000185 -0.000108 0.000019 18 H 0.000234 -0.000276 0.000121 0.000045 19 O 0.482401 -0.176251 -0.000040 0.000120 20 O -0.176251 0.874337 -0.000082 -0.000015 21 O -0.000040 -0.000082 0.000135 0.000235 22 H 0.000120 -0.000015 0.000235 -0.000213 Mulliken charges and spin densities: 1 2 1 H 0.197128 -0.001481 2 C -1.411066 -0.000606 3 H 0.273382 -0.004330 4 H 0.353800 0.000246 5 C 1.783965 -0.006961 6 C -0.580007 0.011091 7 H 0.274811 -0.003398 8 H 0.399948 -0.003996 9 C 0.757719 -0.000908 10 H 0.346772 -0.000116 11 C -1.328882 0.000376 12 H 0.263413 -0.000257 13 H 0.237977 -0.000197 14 H 0.268220 -0.000060 15 C -1.264970 0.010651 16 H 0.159891 0.000101 17 H 0.350101 0.000053 18 H 0.285206 -0.000362 19 O -0.327696 0.299409 20 O -0.422813 0.700872 21 O -0.715855 -0.000096 22 H 0.098957 -0.000032 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.586755 -0.006171 5 C 1.783965 -0.006961 6 C 0.094752 0.003698 9 C 1.104490 -0.001025 11 C -0.559272 -0.000138 15 C -0.469772 0.010443 19 O -0.327696 0.299409 20 O -0.422813 0.700872 21 O -0.616898 -0.000127 Electronic spatial extent (au): = 1414.8499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1545 Y= 0.5675 Z= 0.2566 Tot= 2.2427 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.2685 YY= -59.3721 ZZ= -52.3007 XY= -8.3080 XZ= -0.9874 YZ= 0.1791 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2880 YY= -1.3917 ZZ= 5.6797 XY= -8.3080 XZ= -0.9874 YZ= 0.1791 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2049 YYY= -2.2981 ZZZ= -8.6062 XYY= -2.5379 XXY= 4.8490 XXZ= -1.0870 XZZ= 4.3493 YZZ= -0.4690 YYZ= 2.8026 XYZ= 2.5110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1149.1032 YYYY= -408.1494 ZZZZ= -276.0671 XXXY= -21.8311 XXXZ= -4.5606 YYYX= 6.8573 YYYZ= -0.8562 ZZZX= -17.1471 ZZZY= -3.9904 XXYY= -275.1338 XXZZ= -223.6184 YYZZ= -113.4694 XXYZ= 1.1742 YYXZ= -1.2606 ZZXY= 7.5308 N-N= 5.061261566675D+02 E-N=-2.092364832362D+03 KE= 4.593292838143D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00024 -1.08982 -0.38888 -0.36353 2 C(13) 0.00288 3.23348 1.15379 1.07857 3 H(1) -0.00011 -0.48908 -0.17452 -0.16314 4 H(1) -0.00040 -1.78375 -0.63649 -0.59499 5 C(13) -0.00931 -10.46223 -3.73319 -3.48983 6 C(13) 0.00288 3.24221 1.15690 1.08148 7 H(1) -0.00030 -1.32061 -0.47123 -0.44051 8 H(1) 0.00013 0.57281 0.20439 0.19107 9 C(13) -0.00090 -1.00842 -0.35983 -0.33637 10 H(1) 0.00017 0.74516 0.26589 0.24856 11 C(13) 0.00075 0.84232 0.30056 0.28097 12 H(1) -0.00001 -0.03305 -0.01179 -0.01102 13 H(1) 0.00005 0.23643 0.08436 0.07886 14 H(1) -0.00001 -0.04110 -0.01467 -0.01371 15 C(13) -0.00104 -1.16606 -0.41608 -0.38896 16 H(1) -0.00012 -0.54950 -0.19607 -0.18329 17 H(1) -0.00047 -2.08581 -0.74427 -0.69575 18 H(1) -0.00007 -0.30063 -0.10727 -0.10028 19 O(17) 0.04021 -24.37367 -8.69713 -8.13018 20 O(17) 0.04005 -24.27695 -8.66262 -8.09792 21 O(17) -0.00004 0.02537 0.00905 0.00846 22 H(1) 0.00000 -0.00424 -0.00151 -0.00141 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005202 0.008752 -0.003550 2 Atom -0.011215 -0.000424 0.011639 3 Atom -0.004266 0.002392 0.001874 4 Atom -0.000213 0.002193 -0.001980 5 Atom 0.004704 0.002609 -0.007313 6 Atom 0.016726 -0.005273 -0.011453 7 Atom 0.010247 -0.005995 -0.004252 8 Atom 0.012506 -0.007294 -0.005212 9 Atom 0.003265 -0.001591 -0.001675 10 Atom 0.002141 -0.000933 -0.001208 11 Atom 0.002741 -0.001240 -0.001501 12 Atom 0.001947 -0.001039 -0.000908 13 Atom 0.001340 -0.000645 -0.000695 14 Atom 0.002188 -0.001100 -0.001089 15 Atom -0.001159 0.003581 -0.002422 16 Atom -0.004648 0.005837 -0.001189 17 Atom -0.000304 0.001909 -0.001605 18 Atom -0.001436 -0.000904 0.002340 19 Atom 0.043266 0.261309 -0.304575 20 Atom 0.041690 0.453107 -0.494797 21 Atom 0.001605 -0.000471 -0.001134 22 Atom 0.001741 -0.000770 -0.000971 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000328 -0.000094 -0.005283 2 Atom 0.006870 -0.002743 -0.012013 3 Atom 0.006768 -0.006086 -0.008031 4 Atom 0.004455 -0.001403 -0.002165 5 Atom 0.010801 0.000835 0.000310 6 Atom -0.006672 -0.005331 0.005972 7 Atom -0.002486 0.006655 -0.000831 8 Atom 0.001312 -0.004154 0.000887 9 Atom 0.000992 -0.000109 0.000091 10 Atom 0.001634 0.001304 0.000567 11 Atom -0.000478 0.000410 -0.000038 12 Atom -0.000429 0.000825 -0.000148 13 Atom 0.000224 0.000186 0.000029 14 Atom -0.000318 -0.000357 0.000122 15 Atom 0.004769 0.003766 0.004644 16 Atom 0.001477 0.001021 0.006150 17 Atom 0.002928 0.001473 0.001881 18 Atom 0.003051 0.004400 0.004732 19 Atom -0.935913 0.681818 -0.806161 20 Atom -1.723304 1.224562 -1.417614 21 Atom 0.001665 -0.000411 -0.000261 22 Atom 0.001275 -0.001034 -0.000456 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0055 -2.940 -1.049 -0.981 -0.0870 0.3478 0.9335 1 H(1) Bbb -0.0052 -2.778 -0.991 -0.927 0.9960 0.0103 0.0890 Bcc 0.0107 5.718 2.040 1.907 0.0214 0.9375 -0.3473 Baa -0.0150 -2.009 -0.717 -0.670 0.8417 -0.5194 -0.1477 2 C(13) Bbb -0.0052 -0.701 -0.250 -0.234 0.5055 0.6618 0.5536 Bcc 0.0202 2.710 0.967 0.904 -0.1898 -0.5406 0.8196 Baa -0.0087 -4.638 -1.655 -1.547 0.8955 -0.3851 0.2232 3 H(1) Bbb -0.0059 -3.132 -1.118 -1.045 0.0937 0.6534 0.7512 Bcc 0.0146 7.770 2.773 2.592 0.4351 0.6518 -0.6212 Baa -0.0037 -1.956 -0.698 -0.653 0.7420 -0.6390 -0.2027 4 H(1) Bbb -0.0027 -1.456 -0.519 -0.486 0.3422 0.1011 0.9342 Bcc 0.0064 3.412 1.217 1.138 0.5765 0.7625 -0.2937 Baa -0.0076 -1.021 -0.364 -0.341 -0.4414 0.4429 0.7804 5 C(13) Bbb -0.0069 -0.930 -0.332 -0.310 0.5070 -0.5944 0.6242 Bcc 0.0145 1.951 0.696 0.651 0.7403 0.6712 0.0378 Baa -0.0151 -2.031 -0.725 -0.677 0.0408 -0.4973 0.8666 6 C(13) Bbb -0.0049 -0.662 -0.236 -0.221 0.3623 0.8157 0.4510 Bcc 0.0201 2.693 0.961 0.898 0.9312 -0.2955 -0.2135 Baa -0.0069 -3.668 -1.309 -1.223 -0.3816 -0.2341 0.8942 7 H(1) Bbb -0.0063 -3.373 -1.203 -1.125 0.0369 0.9628 0.2678 Bcc 0.0132 7.040 2.512 2.348 0.9236 -0.1352 0.3587 Baa -0.0080 -4.292 -1.531 -1.432 -0.1546 0.8552 -0.4947 8 H(1) Bbb -0.0054 -2.905 -1.037 -0.969 0.1572 0.5156 0.8423 Bcc 0.0135 7.197 2.568 2.401 0.9754 0.0525 -0.2142 Baa -0.0019 -0.249 -0.089 -0.083 -0.1725 0.8321 -0.5271 9 C(13) Bbb -0.0016 -0.216 -0.077 -0.072 -0.0868 0.5202 0.8496 Bcc 0.0035 0.465 0.166 0.155 0.9812 0.1923 -0.0175 Baa -0.0017 -0.884 -0.316 -0.295 -0.2101 -0.2632 0.9416 10 H(1) Bbb -0.0016 -0.874 -0.312 -0.292 -0.4357 0.8874 0.1508 Bcc 0.0033 1.759 0.628 0.587 0.8752 0.3785 0.3011 Baa -0.0015 -0.207 -0.074 -0.069 -0.0987 -0.0294 0.9947 11 C(13) Bbb -0.0013 -0.174 -0.062 -0.058 0.1133 0.9927 0.0406 Bcc 0.0028 0.381 0.136 0.127 0.9886 -0.1167 0.0946 Baa -0.0011 -0.613 -0.219 -0.205 -0.1449 0.5430 0.8271 12 H(1) Bbb -0.0011 -0.577 -0.206 -0.192 0.2535 0.8284 -0.4994 Bcc 0.0022 1.190 0.425 0.397 0.9564 -0.1373 0.2577 Baa -0.0007 -0.381 -0.136 -0.127 -0.0665 -0.2009 0.9773 13 H(1) Bbb -0.0007 -0.357 -0.127 -0.119 -0.1265 0.9733 0.1915 Bcc 0.0014 0.737 0.263 0.246 0.9897 0.1109 0.0902 Baa -0.0012 -0.649 -0.232 -0.217 -0.0070 0.7127 -0.7014 14 H(1) Bbb -0.0010 -0.556 -0.198 -0.186 0.1462 0.6947 0.7043 Bcc 0.0023 1.205 0.430 0.402 0.9892 -0.0976 -0.1091 Baa -0.0057 -0.761 -0.272 -0.254 -0.5511 -0.1297 0.8243 15 C(13) Bbb -0.0038 -0.514 -0.183 -0.171 0.6738 -0.6518 0.3479 Bcc 0.0095 1.275 0.455 0.425 0.4922 0.7472 0.4466 Baa -0.0050 -2.650 -0.946 -0.884 0.8231 0.1918 -0.5346 16 H(1) Bbb -0.0047 -2.488 -0.888 -0.830 0.5541 -0.4773 0.6820 Bcc 0.0096 5.139 1.834 1.714 0.1244 0.8576 0.4991 Baa -0.0026 -1.369 -0.488 -0.457 -0.5746 0.0323 0.8178 17 H(1) Bbb -0.0023 -1.202 -0.429 -0.401 -0.6162 0.6406 -0.4582 Bcc 0.0048 2.571 0.917 0.858 0.5387 0.7672 0.3482 Baa -0.0044 -2.325 -0.830 -0.775 -0.6559 -0.3423 0.6728 18 H(1) Bbb -0.0042 -2.254 -0.804 -0.752 -0.5896 0.7889 -0.1735 Bcc 0.0086 4.579 1.634 1.527 0.4714 0.5104 0.7192 Baa -0.8777 63.506 22.661 21.183 -0.1086 0.5133 0.8513 19 O(17) Bbb -0.7837 56.705 20.234 18.915 0.8059 0.5468 -0.2269 Bcc 1.6613 -120.211 -42.894 -40.098 -0.5820 0.6615 -0.4731 Baa -1.5182 109.859 39.200 36.645 0.1944 0.6790 0.7079 20 O(17) Bbb -1.4716 106.483 37.996 35.519 0.7891 0.3205 -0.5241 Bcc 2.9898 -216.343 -77.196 -72.164 -0.5827 0.6605 -0.4735 Baa -0.0014 0.101 0.036 0.034 -0.4655 0.8742 0.1382 21 O(17) Bbb -0.0012 0.086 0.031 0.029 0.1796 -0.0596 0.9819 Bcc 0.0026 -0.188 -0.067 -0.063 0.8666 0.4820 -0.1292 Baa -0.0013 -0.714 -0.255 -0.238 0.0358 0.5758 0.8168 22 H(1) Bbb -0.0013 -0.689 -0.246 -0.230 -0.4745 0.7291 -0.4932 Bcc 0.0026 1.403 0.501 0.468 0.8795 0.3699 -0.2994 --------------------------------------------------------------------------------- 1\1\GINC-NODE235\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\09-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,2.0626175 045,1.6376227568,1.0239768089\C,1.1328248621,1.074917274,1.106522439\H ,1.2061261589,0.4031237207,1.9599743501\H,0.3109173789,1.7677542522,1. 2693599056\C,0.8821750751,0.2883532644,-0.1667133761\C,-0.3379000679,- 0.6339261316,-0.1038764656\H,-0.2289865833,-1.374921675,-0.8992105378\ H,-0.3149374987,-1.184366962,0.8400855295\C,-1.7052452606,0.0259592924 ,-0.2726012959\H,-1.7309008581,0.5637770161,-1.2213833758\C,-2.8112911 615,-1.018555353,-0.2776749763\H,-2.6745189233,-1.7315819694,-1.090781 9214\H,-3.7805609461,-0.5368394788,-0.3953060286\H,-2.8144229679,-1.57 82471041,0.6610525585\C,0.8907577716,1.1788775266,-1.3948849918\H,1.85 92602418,1.6667249959,-1.4964117811\H,0.1296786675,1.9507152655,-1.294 97555\H,0.6935113154,0.6053882594,-2.300653207\O,2.0600218191,-0.58769 99451,-0.3923827903\O,2.2492349264,-1.4489131328,0.5595365794\O,-1.958 8141963,1.0276512384,0.7025423288\H,-2.0112852574,0.6076778898,1.56320 67978\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0505137\S2=0.754656\ S2-1=0.\S2A=0.750014\RMSD=3.135e-09\RMSF=8.448e-06\Dipole=-0.8458687,0 .2273797,-0.1064021\Quadrupole=-3.119624,-1.0925558,4.2121798,6.188397 ,-0.7762926,-0.0948116\PG=C01 [X(C6H13O3)]\\@ ... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 6 days 18 hours 31 minutes 31.4 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 00:05:04 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "c5t-oh-avtz-r11.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.0626175045,1.6376227568,1.0239768089 C,0,1.1328248621,1.074917274,1.106522439 H,0,1.2061261589,0.4031237207,1.9599743501 H,0,0.3109173789,1.7677542522,1.2693599056 C,0,0.8821750751,0.2883532644,-0.1667133761 C,0,-0.3379000679,-0.6339261316,-0.1038764656 H,0,-0.2289865833,-1.374921675,-0.8992105378 H,0,-0.3149374987,-1.184366962,0.8400855295 C,0,-1.7052452606,0.0259592924,-0.2726012959 H,0,-1.7309008581,0.5637770161,-1.2213833758 C,0,-2.8112911615,-1.018555353,-0.2776749763 H,0,-2.6745189233,-1.7315819694,-1.0907819214 H,0,-3.7805609461,-0.5368394788,-0.3953060286 H,0,-2.8144229679,-1.5782471041,0.6610525585 C,0,0.8907577716,1.1788775266,-1.3948849918 H,0,1.8592602418,1.6667249959,-1.4964117811 H,0,0.1296786675,1.9507152655,-1.29497555 H,0,0.6935113154,0.6053882594,-2.300653207 O,0,2.0600218191,-0.5876999451,-0.3923827903 O,0,2.2492349264,-1.4489131328,0.5595365794 O,0,-1.9588141963,1.0276512384,0.7025423288 H,0,-2.0112852574,0.6076778898,1.5632067978 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5174 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5307 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5171 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4852 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0925 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.093 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5276 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0909 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5213 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4208 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0929 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0892 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0886 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0901 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2976 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9591 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6951 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.1012 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.1801 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0709 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.4298 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.3366 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 114.1748 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.9671 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.593 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.0427 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.4369 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.6359 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.4168 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.7927 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.6562 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.5634 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.5672 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.3751 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.2733 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.7656 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 112.8612 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.5715 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 104.1906 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 110.8917 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 111.123 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.1105 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.5379 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.6945 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.8225 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.4713 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.0851 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.7522 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 111.2753 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.2203 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6083 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.8316 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.3086 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.4784 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 174.8483 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -55.0839 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) 56.9622 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 54.7609 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) -175.1712 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -63.1252 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -65.254 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) 64.8139 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 176.86 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -161.0687 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -46.0859 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 78.1726 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 69.3983 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -175.6189 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -51.3604 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -42.5232 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 72.4596 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -163.2819 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 60.4698 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -58.5445 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) -179.0667 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -168.88 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 72.1056 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -48.4166 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -54.6448 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -173.6592 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 65.8186 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 61.687 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -61.0966 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 179.9328 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 56.7888 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 176.3548 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -58.6325 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -63.8901 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 55.676 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -179.3114 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -179.2502 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -59.6841 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 65.3285 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) -59.6853 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) 179.8256 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 59.9924 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 60.3012 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -60.1879 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 179.9788 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) 174.196 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 53.7069 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -66.1264 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -65.4988 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 176.0702 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 59.4453 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.062618 1.637623 1.023977 2 6 0 1.132825 1.074917 1.106522 3 1 0 1.206126 0.403124 1.959974 4 1 0 0.310917 1.767754 1.269360 5 6 0 0.882175 0.288353 -0.166713 6 6 0 -0.337900 -0.633926 -0.103876 7 1 0 -0.228987 -1.374922 -0.899211 8 1 0 -0.314937 -1.184367 0.840086 9 6 0 -1.705245 0.025959 -0.272601 10 1 0 -1.730901 0.563777 -1.221383 11 6 0 -2.811291 -1.018555 -0.277675 12 1 0 -2.674519 -1.731582 -1.090782 13 1 0 -3.780561 -0.536839 -0.395306 14 1 0 -2.814423 -1.578247 0.661053 15 6 0 0.890758 1.178878 -1.394885 16 1 0 1.859260 1.666725 -1.496412 17 1 0 0.129679 1.950715 -1.294976 18 1 0 0.693511 0.605388 -2.300653 19 8 0 2.060022 -0.587700 -0.392383 20 8 0 2.249235 -1.448913 0.559537 21 8 0 -1.958814 1.027651 0.702542 22 1 0 -2.011285 0.607678 1.563207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089938 0.000000 3 H 1.770214 1.088605 0.000000 4 H 1.773584 1.087231 1.772164 0.000000 5 C 2.152142 1.517444 2.154279 2.139455 0.000000 6 C 3.492058 2.558954 2.778303 2.841621 1.530729 7 H 4.245648 3.446622 3.660045 3.856242 2.130192 8 H 3.694619 2.696548 2.467370 3.048113 2.148401 9 C 4.298298 3.325197 3.688188 3.078377 2.602846 10 H 4.537132 3.725766 4.332779 3.438370 2.831316 11 C 5.701278 4.674899 4.813303 4.461505 3.919441 12 H 6.185807 5.215405 5.378056 5.169957 4.193342 13 H 6.394168 5.384664 5.594455 4.982214 4.740707 14 H 5.853124 4.776870 4.666674 4.618822 4.223059 15 C 2.726645 2.515242 3.457793 2.789479 1.517074 16 H 2.528747 2.766444 3.737630 3.171288 2.150047 17 H 3.035098 2.746000 3.761446 2.577235 2.145384 18 H 3.740739 3.467319 4.296118 3.773919 2.165596 19 O 2.637829 2.422954 2.691552 3.371783 1.485166 20 O 3.126857 2.813412 2.545455 3.822025 2.326883 21 O 4.080110 3.118279 3.462372 2.453715 3.061599 22 H 4.236536 3.211277 3.248231 2.612422 3.386252 6 7 8 9 10 6 C 0.000000 7 H 1.092471 0.000000 8 H 1.092967 1.751813 0.000000 9 C 1.527596 2.129424 2.153118 0.000000 10 H 2.150294 2.473478 3.051330 1.090914 0.000000 11 C 2.509145 2.679851 2.740194 1.521307 2.135791 12 H 2.763805 2.478817 3.097631 2.167455 2.485185 13 H 3.456338 3.683746 3.735777 2.153772 2.468778 14 H 2.758627 3.026589 2.536656 2.162282 3.050550 15 C 2.542157 2.832210 3.468965 3.054173 2.698434 16 H 3.472703 3.737518 4.279612 4.110416 3.765819 17 H 2.884045 3.368254 3.819019 2.849014 2.321803 18 H 2.724984 2.595510 3.752923 3.194177 2.654116 19 O 2.415658 2.473085 2.741427 3.816826 4.047745 20 O 2.792416 2.876630 2.593005 4.301815 4.802508 21 O 2.457339 3.366047 2.759397 1.420771 1.992138 22 H 2.668514 3.629158 2.571366 1.949935 2.799015 11 12 13 14 15 11 C 0.000000 12 H 1.090072 0.000000 13 H 1.088748 1.770431 0.000000 14 H 1.092920 1.764089 1.770267 0.000000 15 C 4.447700 4.612424 5.075831 5.055391 0.000000 16 H 5.523595 5.680509 6.154325 6.085048 1.089174 17 H 4.301252 4.632983 4.720944 4.994733 1.088557 18 H 4.360421 4.274207 4.995233 5.083854 1.090051 19 O 4.891675 4.920580 5.840805 5.084400 2.343712 20 O 5.147335 5.200654 6.172685 5.066326 3.545491 21 O 2.423738 3.367731 2.640391 2.743081 3.541487 22 H 2.583310 3.599399 2.876809 2.497435 4.183112 16 17 18 19 20 16 H 0.000000 17 H 1.764279 0.000000 18 H 1.769805 1.771779 0.000000 19 O 2.518257 3.314280 2.632927 0.000000 20 O 3.753159 4.414658 3.849820 1.297552 0.000000 21 O 4.452135 3.033798 4.028935 4.467579 4.884823 22 H 5.046184 3.815322 4.716497 4.672130 4.836213 21 22 21 O 0.000000 22 H 0.959101 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.064392 1.645742 -1.022504 2 6 0 -1.137841 1.078787 -1.112120 3 1 0 -1.220096 0.408522 -1.965958 4 1 0 -0.313804 1.767977 -1.279605 5 6 0 -0.882263 0.289300 0.158324 6 6 0 0.333000 -0.638616 0.085960 7 1 0 0.225998 -1.380186 0.881018 8 1 0 0.301040 -1.187642 -0.858564 9 6 0 1.704551 0.014602 0.246280 10 1 0 1.739178 0.550986 1.195589 11 6 0 2.805675 -1.035106 0.242435 12 1 0 2.671067 -1.748601 1.055493 13 1 0 3.777978 -0.558114 0.354128 14 1 0 2.799800 -1.593513 -0.697044 15 6 0 -0.878317 1.178163 1.387723 16 1 0 -1.843800 1.670417 1.496482 17 1 0 -0.114307 1.946551 1.283684 18 1 0 -0.677631 0.602505 2.291358 19 8 0 -2.062664 -0.581517 0.390810 20 8 0 -2.262387 -1.440519 -0.560960 21 8 0 1.956212 1.016433 -0.729214 22 1 0 2.000862 0.597404 -1.590780 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4627279 1.0069625 0.9197190 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 506.1415173482 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 = 506.1261566675 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.84D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r11.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) = -462.050513691 A.U. after 1 cycles NFock= 1 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 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 0.10191583D+03 **** Warning!!: The largest beta MO coefficient is 0.10123891D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.53D+01 1.13D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 7.33D+00 3.06D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.32D-01 6.61D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 5.24D-03 8.71D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 5.96D-05 8.00D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 5.49D-07 8.47D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 5.84D-09 6.32D-06. 35 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 6.20D-11 5.18D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 5.89D-13 4.86D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 9.67D-15 6.60D-09. 1 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 7.70D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 505 with 69 vectors. Isotropic polarizability for W= 0.000000 88.33 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 -- -19.36403 -19.31452 -19.26223 -10.36251 -10.35014 Alpha occ. eigenvalues -- -10.29438 -10.28729 -10.28486 -10.27855 -1.30033 Alpha occ. eigenvalues -- -1.13947 -0.99137 -0.89817 -0.86186 -0.80365 Alpha occ. eigenvalues -- -0.80058 -0.72193 -0.67036 -0.61204 -0.59767 Alpha occ. eigenvalues -- -0.58688 -0.57346 -0.55802 -0.53374 -0.52467 Alpha occ. eigenvalues -- -0.51578 -0.49031 -0.48073 -0.47733 -0.46765 Alpha occ. eigenvalues -- -0.45805 -0.43408 -0.43109 -0.41408 -0.37522 Alpha occ. eigenvalues -- -0.35766 -0.35395 Alpha virt. eigenvalues -- 0.02740 0.03395 0.03606 0.04269 0.05014 Alpha virt. eigenvalues -- 0.05186 0.05852 0.05903 0.06829 0.07414 Alpha virt. eigenvalues -- 0.07693 0.08202 0.09400 0.10037 0.10507 Alpha virt. eigenvalues -- 0.11032 0.11399 0.11494 0.11923 0.12547 Alpha virt. eigenvalues -- 0.12940 0.13486 0.13593 0.14117 0.14559 Alpha virt. eigenvalues -- 0.14734 0.15090 0.15463 0.15766 0.16771 Alpha virt. eigenvalues -- 0.17007 0.17592 0.18058 0.18517 0.18646 Alpha virt. eigenvalues -- 0.19618 0.20247 0.20584 0.21085 0.21717 Alpha virt. eigenvalues -- 0.22590 0.22811 0.23021 0.23302 0.23897 Alpha virt. eigenvalues -- 0.24625 0.25201 0.25498 0.25875 0.26692 Alpha virt. eigenvalues -- 0.26812 0.27327 0.28250 0.28774 0.28826 Alpha virt. eigenvalues -- 0.29303 0.29511 0.29756 0.30116 0.30963 Alpha virt. eigenvalues -- 0.31321 0.32082 0.32320 0.32892 0.33378 Alpha virt. eigenvalues -- 0.33662 0.34164 0.34502 0.35128 0.35702 Alpha virt. eigenvalues -- 0.36005 0.36528 0.36606 0.37205 0.37998 Alpha virt. eigenvalues -- 0.38249 0.38339 0.39292 0.39706 0.40278 Alpha virt. eigenvalues -- 0.40485 0.41297 0.41601 0.41855 0.42053 Alpha virt. eigenvalues -- 0.42766 0.43039 0.43200 0.43714 0.44223 Alpha virt. eigenvalues -- 0.44305 0.44868 0.45492 0.45657 0.46499 Alpha virt. eigenvalues -- 0.46870 0.47788 0.48222 0.48574 0.49204 Alpha virt. eigenvalues -- 0.49726 0.49861 0.50368 0.50744 0.50835 Alpha virt. eigenvalues -- 0.51316 0.51892 0.52410 0.53095 0.53631 Alpha virt. eigenvalues -- 0.53941 0.54410 0.54753 0.55394 0.56426 Alpha virt. eigenvalues -- 0.56755 0.57052 0.57764 0.58025 0.59299 Alpha virt. eigenvalues -- 0.59613 0.59948 0.60188 0.60973 0.61871 Alpha virt. eigenvalues -- 0.62477 0.62865 0.63133 0.63923 0.64604 Alpha virt. eigenvalues -- 0.65376 0.66027 0.67303 0.67916 0.68263 Alpha virt. eigenvalues -- 0.69253 0.69424 0.69823 0.70324 0.70906 Alpha virt. eigenvalues -- 0.71696 0.72614 0.73299 0.73860 0.74625 Alpha virt. eigenvalues -- 0.75390 0.75625 0.76354 0.76965 0.77489 Alpha virt. eigenvalues -- 0.78456 0.79030 0.79856 0.79906 0.80775 Alpha virt. eigenvalues -- 0.81458 0.81727 0.82589 0.83286 0.84093 Alpha virt. eigenvalues -- 0.85078 0.85390 0.85945 0.86944 0.87226 Alpha virt. eigenvalues -- 0.87373 0.88074 0.88756 0.89228 0.89580 Alpha virt. eigenvalues -- 0.89984 0.91242 0.91890 0.92405 0.92855 Alpha virt. eigenvalues -- 0.93162 0.93215 0.93802 0.94046 0.94759 Alpha virt. eigenvalues -- 0.95794 0.95987 0.96508 0.97197 0.97800 Alpha virt. eigenvalues -- 0.99034 0.99849 1.00447 1.00948 1.01516 Alpha virt. eigenvalues -- 1.02390 1.03027 1.03292 1.03615 1.05038 Alpha virt. eigenvalues -- 1.05253 1.06072 1.06779 1.06892 1.07547 Alpha virt. eigenvalues -- 1.08384 1.09266 1.09355 1.09909 1.10209 Alpha virt. eigenvalues -- 1.10730 1.12035 1.12882 1.13054 1.13606 Alpha virt. eigenvalues -- 1.14482 1.15499 1.15792 1.16559 1.17128 Alpha virt. eigenvalues -- 1.18230 1.18383 1.19955 1.20131 1.21296 Alpha virt. eigenvalues -- 1.21856 1.22663 1.23736 1.23948 1.25123 Alpha virt. eigenvalues -- 1.25474 1.25996 1.27072 1.27607 1.27844 Alpha virt. eigenvalues -- 1.28465 1.28716 1.30722 1.31122 1.31472 Alpha virt. eigenvalues -- 1.32713 1.33391 1.33697 1.35271 1.35558 Alpha virt. eigenvalues -- 1.36369 1.36924 1.37603 1.38112 1.38731 Alpha virt. eigenvalues -- 1.39798 1.40642 1.41043 1.41471 1.41921 Alpha virt. eigenvalues -- 1.42989 1.43824 1.45201 1.45296 1.45553 Alpha virt. eigenvalues -- 1.46126 1.47661 1.48523 1.49325 1.50123 Alpha virt. eigenvalues -- 1.51548 1.51878 1.52420 1.52940 1.53441 Alpha virt. eigenvalues -- 1.54282 1.54875 1.55778 1.56124 1.57357 Alpha virt. eigenvalues -- 1.57825 1.58694 1.58940 1.59364 1.60478 Alpha virt. eigenvalues -- 1.60893 1.62340 1.62740 1.63209 1.63663 Alpha virt. eigenvalues -- 1.64310 1.64814 1.65370 1.66679 1.67295 Alpha virt. eigenvalues -- 1.67794 1.67955 1.68819 1.69129 1.69643 Alpha virt. eigenvalues -- 1.70334 1.71201 1.72507 1.72845 1.73750 Alpha virt. eigenvalues -- 1.74280 1.75096 1.76132 1.76526 1.77693 Alpha virt. eigenvalues -- 1.77955 1.79050 1.79496 1.80272 1.80698 Alpha virt. eigenvalues -- 1.81676 1.82504 1.83299 1.83569 1.84556 Alpha virt. eigenvalues -- 1.85794 1.86516 1.87110 1.87854 1.89328 Alpha virt. eigenvalues -- 1.90123 1.91351 1.91622 1.92513 1.93139 Alpha virt. eigenvalues -- 1.93908 1.95672 1.96046 1.97117 1.97865 Alpha virt. eigenvalues -- 1.98295 1.99112 2.00506 2.01105 2.01723 Alpha virt. eigenvalues -- 2.02820 2.03506 2.04197 2.05142 2.06394 Alpha virt. eigenvalues -- 2.06942 2.08697 2.09430 2.09505 2.11059 Alpha virt. eigenvalues -- 2.12476 2.13197 2.13498 2.14315 2.15623 Alpha virt. eigenvalues -- 2.16324 2.18528 2.19180 2.20255 2.21054 Alpha virt. eigenvalues -- 2.21591 2.22273 2.23103 2.24197 2.26138 Alpha virt. eigenvalues -- 2.26428 2.27533 2.28312 2.29430 2.30271 Alpha virt. eigenvalues -- 2.32111 2.33198 2.33855 2.34329 2.35032 Alpha virt. eigenvalues -- 2.36877 2.37153 2.37809 2.38431 2.39525 Alpha virt. eigenvalues -- 2.41204 2.41913 2.44229 2.46906 2.48013 Alpha virt. eigenvalues -- 2.49513 2.50807 2.51603 2.53806 2.55031 Alpha virt. eigenvalues -- 2.57147 2.58602 2.60053 2.60112 2.63589 Alpha virt. eigenvalues -- 2.65648 2.67344 2.69764 2.71654 2.72336 Alpha virt. eigenvalues -- 2.73018 2.74930 2.76087 2.78597 2.80684 Alpha virt. eigenvalues -- 2.81970 2.83684 2.85377 2.89809 2.91361 Alpha virt. eigenvalues -- 2.93813 2.95589 2.96188 2.97037 2.99931 Alpha virt. eigenvalues -- 3.00752 3.01951 3.06333 3.07188 3.08637 Alpha virt. eigenvalues -- 3.09348 3.11957 3.16523 3.18777 3.20474 Alpha virt. eigenvalues -- 3.23947 3.25163 3.27621 3.28031 3.30524 Alpha virt. eigenvalues -- 3.32204 3.32955 3.35370 3.35888 3.37309 Alpha virt. eigenvalues -- 3.38851 3.40464 3.42069 3.43028 3.43658 Alpha virt. eigenvalues -- 3.45591 3.46506 3.46940 3.49618 3.50490 Alpha virt. eigenvalues -- 3.50763 3.52062 3.53297 3.53784 3.54584 Alpha virt. eigenvalues -- 3.56689 3.57735 3.58643 3.59137 3.59696 Alpha virt. eigenvalues -- 3.60388 3.61780 3.62780 3.63202 3.65071 Alpha virt. eigenvalues -- 3.66230 3.67616 3.67900 3.68653 3.69597 Alpha virt. eigenvalues -- 3.70968 3.72267 3.72478 3.73051 3.73627 Alpha virt. eigenvalues -- 3.75688 3.76280 3.77923 3.79161 3.79839 Alpha virt. eigenvalues -- 3.80494 3.82577 3.83812 3.85580 3.86394 Alpha virt. eigenvalues -- 3.87872 3.88965 3.90210 3.91210 3.92230 Alpha virt. eigenvalues -- 3.92953 3.93839 3.95040 3.95521 3.96766 Alpha virt. eigenvalues -- 3.97334 3.97939 4.00163 4.01447 4.02308 Alpha virt. eigenvalues -- 4.03247 4.04549 4.05514 4.07549 4.08338 Alpha virt. eigenvalues -- 4.08765 4.10838 4.12545 4.12636 4.14277 Alpha virt. eigenvalues -- 4.15529 4.16110 4.18076 4.19496 4.22348 Alpha virt. eigenvalues -- 4.22552 4.23127 4.25063 4.26827 4.27298 Alpha virt. eigenvalues -- 4.28572 4.29620 4.31206 4.33540 4.36839 Alpha virt. eigenvalues -- 4.37197 4.40279 4.40782 4.41269 4.43154 Alpha virt. eigenvalues -- 4.44077 4.46077 4.48419 4.49276 4.50010 Alpha virt. eigenvalues -- 4.51487 4.51803 4.52633 4.53642 4.54017 Alpha virt. eigenvalues -- 4.56699 4.57814 4.59069 4.60587 4.61577 Alpha virt. eigenvalues -- 4.62299 4.63399 4.64410 4.67011 4.68586 Alpha virt. eigenvalues -- 4.69425 4.70404 4.70534 4.73154 4.73851 Alpha virt. eigenvalues -- 4.75141 4.77451 4.78810 4.79888 4.81200 Alpha virt. eigenvalues -- 4.82154 4.84235 4.85202 4.86253 4.87842 Alpha virt. eigenvalues -- 4.88589 4.90050 4.91391 4.92320 4.93977 Alpha virt. eigenvalues -- 4.94450 4.97546 5.00520 5.02178 5.02986 Alpha virt. eigenvalues -- 5.03589 5.05693 5.06606 5.09693 5.10125 Alpha virt. eigenvalues -- 5.11561 5.12828 5.13757 5.15515 5.17651 Alpha virt. eigenvalues -- 5.18451 5.19138 5.20718 5.23036 5.23816 Alpha virt. eigenvalues -- 5.24966 5.26809 5.28408 5.29206 5.30806 Alpha virt. eigenvalues -- 5.31345 5.32579 5.34284 5.36607 5.38563 Alpha virt. eigenvalues -- 5.39179 5.40051 5.42273 5.45133 5.47486 Alpha virt. eigenvalues -- 5.48464 5.49986 5.52151 5.53557 5.54983 Alpha virt. eigenvalues -- 5.55540 5.57702 5.60743 5.62074 5.64114 Alpha virt. eigenvalues -- 5.68466 5.69570 5.72829 5.79015 5.83035 Alpha virt. eigenvalues -- 5.84479 5.86164 5.87675 5.88552 5.90907 Alpha virt. eigenvalues -- 5.93040 5.94233 5.96281 5.96908 6.01481 Alpha virt. eigenvalues -- 6.01721 6.03467 6.06234 6.07051 6.09866 Alpha virt. eigenvalues -- 6.12140 6.13476 6.25201 6.29053 6.31484 Alpha virt. eigenvalues -- 6.33781 6.41546 6.43313 6.49407 6.52970 Alpha virt. eigenvalues -- 6.54520 6.56693 6.58074 6.58366 6.64254 Alpha virt. eigenvalues -- 6.66170 6.66304 6.68877 6.70179 6.70908 Alpha virt. eigenvalues -- 6.73813 6.74553 6.78051 6.83780 6.85887 Alpha virt. eigenvalues -- 6.87115 6.93612 7.00712 7.02778 7.06124 Alpha virt. eigenvalues -- 7.08315 7.17037 7.19430 7.21135 7.21550 Alpha virt. eigenvalues -- 7.28147 7.33213 7.35549 7.43762 7.51057 Alpha virt. eigenvalues -- 7.53064 7.60725 7.84790 7.90539 8.03163 Alpha virt. eigenvalues -- 8.27944 8.41005 13.77565 15.72667 16.64496 Alpha virt. eigenvalues -- 17.59390 17.76618 17.84618 18.16295 18.77708 Alpha virt. eigenvalues -- 19.93534 Beta occ. eigenvalues -- -19.35489 -19.29786 -19.26223 -10.36285 -10.35016 Beta occ. eigenvalues -- -10.29419 -10.28730 -10.28485 -10.27836 -1.27158 Beta occ. eigenvalues -- -1.13946 -0.97074 -0.88874 -0.84947 -0.80284 Beta occ. eigenvalues -- -0.79966 -0.72035 -0.66240 -0.60007 -0.58483 Beta occ. eigenvalues -- -0.58345 -0.56220 -0.53985 -0.52698 -0.51374 Beta occ. eigenvalues -- -0.50222 -0.48628 -0.48008 -0.46869 -0.46542 Beta occ. eigenvalues -- -0.45464 -0.43259 -0.41997 -0.41307 -0.37157 Beta occ. eigenvalues -- -0.33871 Beta virt. eigenvalues -- -0.02391 0.02746 0.03396 0.03623 0.04283 Beta virt. eigenvalues -- 0.05029 0.05187 0.05902 0.05908 0.06870 Beta virt. eigenvalues -- 0.07416 0.07707 0.08249 0.09415 0.10068 Beta virt. eigenvalues -- 0.10519 0.11055 0.11414 0.11529 0.11960 Beta virt. eigenvalues -- 0.12602 0.13004 0.13588 0.13609 0.14145 Beta virt. eigenvalues -- 0.14573 0.14743 0.15180 0.15504 0.15843 Beta virt. eigenvalues -- 0.16906 0.17074 0.17606 0.18075 0.18569 Beta virt. eigenvalues -- 0.18746 0.19663 0.20280 0.20608 0.21227 Beta virt. eigenvalues -- 0.21827 0.22686 0.22936 0.23265 0.23642 Beta virt. eigenvalues -- 0.23955 0.24766 0.25263 0.25634 0.26034 Beta virt. eigenvalues -- 0.26724 0.26948 0.27370 0.28304 0.28920 Beta virt. eigenvalues -- 0.28959 0.29453 0.29735 0.29764 0.30260 Beta virt. eigenvalues -- 0.31076 0.31511 0.32171 0.32365 0.32930 Beta virt. eigenvalues -- 0.33449 0.33720 0.34163 0.34520 0.35140 Beta virt. eigenvalues -- 0.35728 0.36020 0.36554 0.36643 0.37213 Beta virt. eigenvalues -- 0.38002 0.38302 0.38361 0.39345 0.39747 Beta virt. eigenvalues -- 0.40308 0.40528 0.41329 0.41627 0.41893 Beta virt. eigenvalues -- 0.42101 0.42787 0.43059 0.43217 0.43744 Beta virt. eigenvalues -- 0.44253 0.44419 0.44916 0.45515 0.45668 Beta virt. eigenvalues -- 0.46525 0.46874 0.47808 0.48255 0.48617 Beta virt. eigenvalues -- 0.49222 0.49757 0.49900 0.50373 0.50796 Beta virt. eigenvalues -- 0.50846 0.51341 0.51910 0.52408 0.53126 Beta virt. eigenvalues -- 0.53640 0.53955 0.54436 0.54769 0.55409 Beta virt. eigenvalues -- 0.56473 0.56821 0.57059 0.57773 0.58065 Beta virt. eigenvalues -- 0.59323 0.59646 0.59972 0.60247 0.61016 Beta virt. eigenvalues -- 0.61945 0.62510 0.62867 0.63211 0.63950 Beta virt. eigenvalues -- 0.64638 0.65431 0.66152 0.67397 0.67925 Beta virt. eigenvalues -- 0.68315 0.69303 0.69543 0.69894 0.70386 Beta virt. eigenvalues -- 0.70952 0.71717 0.72668 0.73334 0.73989 Beta virt. eigenvalues -- 0.74705 0.75409 0.75640 0.76382 0.77062 Beta virt. eigenvalues -- 0.77517 0.78532 0.79121 0.79917 0.80250 Beta virt. eigenvalues -- 0.80853 0.81509 0.81768 0.82628 0.83333 Beta virt. eigenvalues -- 0.84209 0.85126 0.85422 0.86069 0.86986 Beta virt. eigenvalues -- 0.87370 0.87392 0.88154 0.88820 0.89237 Beta virt. eigenvalues -- 0.89655 0.90030 0.91302 0.91930 0.92456 Beta virt. eigenvalues -- 0.92887 0.93230 0.93255 0.93894 0.94140 Beta virt. eigenvalues -- 0.94918 0.95806 0.96120 0.96692 0.97237 Beta virt. eigenvalues -- 0.97884 0.99133 0.99894 1.00501 1.01036 Beta virt. eigenvalues -- 1.01556 1.02493 1.03083 1.03370 1.03714 Beta virt. eigenvalues -- 1.05068 1.05344 1.06159 1.06890 1.06956 Beta virt. eigenvalues -- 1.07624 1.08462 1.09282 1.09420 1.09939 Beta virt. eigenvalues -- 1.10286 1.10819 1.12083 1.12900 1.13073 Beta virt. eigenvalues -- 1.13657 1.14549 1.15505 1.15802 1.16593 Beta virt. eigenvalues -- 1.17148 1.18259 1.18420 1.20056 1.20182 Beta virt. eigenvalues -- 1.21321 1.21904 1.22721 1.23790 1.23964 Beta virt. eigenvalues -- 1.25174 1.25507 1.26099 1.27092 1.27648 Beta virt. eigenvalues -- 1.27878 1.28522 1.28745 1.30766 1.31151 Beta virt. eigenvalues -- 1.31551 1.32740 1.33439 1.33729 1.35309 Beta virt. eigenvalues -- 1.35590 1.36398 1.36978 1.37725 1.38169 Beta virt. eigenvalues -- 1.38768 1.39864 1.40684 1.41108 1.41709 Beta virt. eigenvalues -- 1.41970 1.43218 1.43972 1.45249 1.45350 Beta virt. eigenvalues -- 1.45789 1.46466 1.47729 1.48539 1.49453 Beta virt. eigenvalues -- 1.50185 1.51620 1.51956 1.52476 1.53123 Beta virt. eigenvalues -- 1.53496 1.54333 1.54922 1.55807 1.56229 Beta virt. eigenvalues -- 1.57404 1.57926 1.58741 1.58994 1.59377 Beta virt. eigenvalues -- 1.60501 1.60922 1.62381 1.62803 1.63266 Beta virt. eigenvalues -- 1.63755 1.64380 1.64880 1.65440 1.66716 Beta virt. eigenvalues -- 1.67370 1.67835 1.68009 1.68882 1.69160 Beta virt. eigenvalues -- 1.69721 1.70356 1.71254 1.72531 1.72915 Beta virt. eigenvalues -- 1.73843 1.74427 1.75172 1.76162 1.76635 Beta virt. eigenvalues -- 1.77782 1.78123 1.79090 1.79543 1.80492 Beta virt. eigenvalues -- 1.80751 1.81714 1.82553 1.83380 1.83701 Beta virt. eigenvalues -- 1.84643 1.85851 1.86616 1.87156 1.87943 Beta virt. eigenvalues -- 1.89368 1.90302 1.91420 1.91673 1.92549 Beta virt. eigenvalues -- 1.93188 1.94005 1.95754 1.96190 1.97168 Beta virt. eigenvalues -- 1.97942 1.98450 1.99288 2.00692 2.01295 Beta virt. eigenvalues -- 2.01926 2.02887 2.03754 2.04370 2.05333 Beta virt. eigenvalues -- 2.06616 2.07125 2.08874 2.09547 2.09599 Beta virt. eigenvalues -- 2.11376 2.12582 2.13285 2.13722 2.14582 Beta virt. eigenvalues -- 2.15991 2.16755 2.18789 2.19250 2.20459 Beta virt. eigenvalues -- 2.21659 2.22112 2.22490 2.23398 2.24466 Beta virt. eigenvalues -- 2.26431 2.26930 2.27765 2.28543 2.29692 Beta virt. eigenvalues -- 2.30835 2.32231 2.33390 2.34178 2.34655 Beta virt. eigenvalues -- 2.35578 2.37055 2.37338 2.37894 2.38766 Beta virt. eigenvalues -- 2.39641 2.41669 2.42177 2.44519 2.47397 Beta virt. eigenvalues -- 2.48256 2.49729 2.50955 2.51713 2.54003 Beta virt. eigenvalues -- 2.55186 2.57479 2.58951 2.60349 2.60540 Beta virt. eigenvalues -- 2.63787 2.66035 2.67784 2.69998 2.72052 Beta virt. eigenvalues -- 2.72572 2.73256 2.75155 2.76423 2.78758 Beta virt. eigenvalues -- 2.80793 2.82222 2.83843 2.85685 2.89983 Beta virt. eigenvalues -- 2.91430 2.94003 2.95702 2.96464 2.97080 Beta virt. eigenvalues -- 3.00112 3.01044 3.02174 3.06574 3.07543 Beta virt. eigenvalues -- 3.08884 3.09703 3.12188 3.16675 3.18929 Beta virt. eigenvalues -- 3.20638 3.24089 3.25994 3.27722 3.28216 Beta virt. eigenvalues -- 3.30773 3.32514 3.33263 3.35435 3.36114 Beta virt. eigenvalues -- 3.37584 3.38965 3.40665 3.42265 3.43218 Beta virt. eigenvalues -- 3.43691 3.45636 3.46596 3.47102 3.49741 Beta virt. eigenvalues -- 3.50544 3.50856 3.52170 3.53466 3.53842 Beta virt. eigenvalues -- 3.54621 3.56803 3.57870 3.58694 3.59196 Beta virt. eigenvalues -- 3.59723 3.60443 3.61888 3.62836 3.63267 Beta virt. eigenvalues -- 3.65114 3.66263 3.67695 3.67943 3.68767 Beta virt. eigenvalues -- 3.69645 3.70988 3.72331 3.72555 3.73093 Beta virt. eigenvalues -- 3.73671 3.75713 3.76323 3.78013 3.79202 Beta virt. eigenvalues -- 3.79884 3.80564 3.82630 3.83875 3.85625 Beta virt. eigenvalues -- 3.86463 3.87918 3.89024 3.90267 3.91267 Beta virt. eigenvalues -- 3.92253 3.93013 3.93870 3.95129 3.95559 Beta virt. eigenvalues -- 3.96872 3.97406 3.98009 4.00191 4.01512 Beta virt. eigenvalues -- 4.02393 4.03299 4.04598 4.05588 4.07614 Beta virt. eigenvalues -- 4.08398 4.08851 4.10993 4.12664 4.12692 Beta virt. eigenvalues -- 4.14364 4.15599 4.16198 4.18199 4.19722 Beta virt. eigenvalues -- 4.22399 4.22651 4.23269 4.25202 4.26970 Beta virt. eigenvalues -- 4.27372 4.28744 4.29662 4.31236 4.33579 Beta virt. eigenvalues -- 4.36899 4.37279 4.40393 4.40895 4.41366 Beta virt. eigenvalues -- 4.43175 4.44144 4.46227 4.48514 4.49428 Beta virt. eigenvalues -- 4.50351 4.51846 4.51906 4.52647 4.53737 Beta virt. eigenvalues -- 4.54114 4.56929 4.57847 4.59678 4.61046 Beta virt. eigenvalues -- 4.61605 4.62349 4.63598 4.64726 4.67323 Beta virt. eigenvalues -- 4.69073 4.69569 4.70477 4.71752 4.73498 Beta virt. eigenvalues -- 4.73883 4.75859 4.77516 4.78907 4.80115 Beta virt. eigenvalues -- 4.81347 4.82458 4.84409 4.85348 4.86390 Beta virt. eigenvalues -- 4.88110 4.88762 4.90230 4.91773 4.92565 Beta virt. eigenvalues -- 4.94058 4.94569 4.97679 5.00615 5.02223 Beta virt. eigenvalues -- 5.03165 5.03626 5.05715 5.06754 5.09830 Beta virt. eigenvalues -- 5.10165 5.11665 5.12859 5.14085 5.15551 Beta virt. eigenvalues -- 5.17728 5.18490 5.19273 5.20727 5.23109 Beta virt. eigenvalues -- 5.23883 5.25061 5.26860 5.28526 5.29260 Beta virt. eigenvalues -- 5.30837 5.31443 5.32612 5.34316 5.36639 Beta virt. eigenvalues -- 5.38589 5.39222 5.40083 5.42296 5.45175 Beta virt. eigenvalues -- 5.47547 5.48487 5.50058 5.52214 5.53615 Beta virt. eigenvalues -- 5.55064 5.55565 5.57749 5.60794 5.62115 Beta virt. eigenvalues -- 5.64159 5.68555 5.69598 5.72968 5.79859 Beta virt. eigenvalues -- 5.83082 5.84611 5.86273 5.88100 5.88608 Beta virt. eigenvalues -- 5.90983 5.93099 5.94553 5.96677 5.97072 Beta virt. eigenvalues -- 6.01613 6.01871 6.04442 6.06772 6.08002 Beta virt. eigenvalues -- 6.10259 6.12666 6.14182 6.26557 6.32143 Beta virt. eigenvalues -- 6.34074 6.36266 6.42437 6.43521 6.49547 Beta virt. eigenvalues -- 6.53781 6.55898 6.57471 6.58675 6.60074 Beta virt. eigenvalues -- 6.65140 6.67282 6.67573 6.69641 6.70826 Beta virt. eigenvalues -- 6.71180 6.74460 6.76174 6.78856 6.86089 Beta virt. eigenvalues -- 6.89255 6.91521 6.95032 7.02690 7.05153 Beta virt. eigenvalues -- 7.07636 7.09376 7.17136 7.19748 7.22762 Beta virt. eigenvalues -- 7.25099 7.29347 7.33297 7.38448 7.45239 Beta virt. eigenvalues -- 7.52096 7.54940 7.60967 7.85887 7.90577 Beta virt. eigenvalues -- 8.04410 8.27956 8.42025 13.80358 15.74075 Beta virt. eigenvalues -- 16.64501 17.59391 17.76616 17.84623 18.16314 Beta virt. eigenvalues -- 18.77724 19.93559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.439693 0.539661 0.016260 -0.028967 -0.127085 -0.027073 2 C 0.539661 6.870957 0.494458 0.267935 -0.584430 -0.164363 3 H 0.016260 0.494458 0.385586 -0.016468 -0.121761 -0.048151 4 H -0.028967 0.267935 -0.016468 0.370112 0.048489 0.009122 5 C -0.127085 -0.584430 -0.121761 0.048489 7.380562 -0.690848 6 C -0.027073 -0.164363 -0.048151 0.009122 -0.690848 6.724534 7 H -0.001937 0.010443 0.003352 0.002275 -0.318879 0.471939 8 H -0.008603 -0.089134 -0.036195 0.014994 -0.003630 0.208837 9 C 0.000967 -0.025091 0.006532 -0.009460 0.042802 -0.013746 10 H -0.001690 -0.017045 -0.000871 0.004704 0.082123 -0.105137 11 C 0.000729 0.007425 0.000759 -0.001498 0.014019 0.041466 12 H 0.000115 0.001271 0.000012 -0.000260 -0.005049 -0.009569 13 H -0.000052 0.001314 0.000307 0.000098 -0.013856 0.008732 14 H 0.000289 0.003786 0.000420 -0.000225 0.013793 -0.011603 15 C -0.006814 0.036241 0.024242 -0.017665 -0.724661 -0.035128 16 H -0.020086 -0.060875 -0.003858 0.000515 -0.131777 0.028440 17 H -0.001598 -0.013163 -0.002041 0.004485 -0.048466 0.037747 18 H 0.003838 0.029972 0.002543 -0.003795 0.006242 -0.076818 19 O 0.014643 0.067862 0.010032 -0.003367 -0.483891 0.189399 20 O 0.010872 0.033822 0.011807 -0.006477 -0.081266 0.010055 21 O -0.001871 -0.008618 -0.002665 0.017637 -0.045744 0.010419 22 H 0.001582 0.008636 0.002317 -0.005984 0.009347 0.021754 7 8 9 10 11 12 1 H -0.001937 -0.008603 0.000967 -0.001690 0.000729 0.000115 2 C 0.010443 -0.089134 -0.025091 -0.017045 0.007425 0.001271 3 H 0.003352 -0.036195 0.006532 -0.000871 0.000759 0.000012 4 H 0.002275 0.014994 -0.009460 0.004704 -0.001498 -0.000260 5 C -0.318879 -0.003630 0.042802 0.082123 0.014019 -0.005049 6 C 0.471939 0.208837 -0.013746 -0.105137 0.041466 -0.009569 7 H 0.672426 -0.063305 -0.028987 0.019568 -0.004799 -0.012650 8 H -0.063305 0.745637 -0.022688 0.029038 -0.060385 -0.015617 9 C -0.028987 -0.022688 5.644492 0.416741 -0.362963 -0.001205 10 H 0.019568 0.029038 0.416741 0.539162 -0.170003 -0.017018 11 C -0.004799 -0.060385 -0.362963 -0.170003 6.525815 0.413274 12 H -0.012650 -0.015617 -0.001205 -0.017018 0.413274 0.367280 13 H 0.001611 -0.008645 -0.041216 -0.019822 0.457324 -0.001434 14 H -0.004120 -0.023555 -0.059760 -0.004523 0.416269 0.008123 15 C -0.032023 -0.017226 0.011818 -0.029185 -0.011135 0.004624 16 H 0.000452 0.002410 0.000278 0.005731 -0.001912 -0.000215 17 H 0.003466 0.011382 -0.013188 -0.020683 -0.000857 0.000064 18 H -0.032306 -0.003898 0.009175 -0.005317 0.002875 0.001705 19 O 0.027885 0.011782 -0.019776 -0.001817 -0.002031 0.000215 20 O 0.007158 -0.064545 -0.001892 -0.003223 -0.000506 0.001298 21 O 0.001736 0.004534 -0.277414 -0.023006 0.023835 0.001660 22 H 0.001882 -0.011136 -0.013137 -0.024496 0.041180 -0.000038 13 14 15 16 17 18 1 H -0.000052 0.000289 -0.006814 -0.020086 -0.001598 0.003838 2 C 0.001314 0.003786 0.036241 -0.060875 -0.013163 0.029972 3 H 0.000307 0.000420 0.024242 -0.003858 -0.002041 0.002543 4 H 0.000098 -0.000225 -0.017665 0.000515 0.004485 -0.003795 5 C -0.013856 0.013793 -0.724661 -0.131777 -0.048466 0.006242 6 C 0.008732 -0.011603 -0.035128 0.028440 0.037747 -0.076818 7 H 0.001611 -0.004120 -0.032023 0.000452 0.003466 -0.032306 8 H -0.008645 -0.023555 -0.017226 0.002410 0.011382 -0.003898 9 C -0.041216 -0.059760 0.011818 0.000278 -0.013188 0.009175 10 H -0.019822 -0.004523 -0.029185 0.005731 -0.020683 -0.005317 11 C 0.457324 0.416269 -0.011135 -0.001912 -0.000857 0.002875 12 H -0.001434 0.008123 0.004624 -0.000215 0.000064 0.001705 13 H 0.399219 -0.006411 0.002574 0.000038 0.000248 -0.000253 14 H -0.006411 0.381032 -0.003710 -0.000234 -0.001127 0.000273 15 C 0.002574 -0.003710 6.793786 0.538300 0.330528 0.385607 16 H 0.000038 -0.000234 0.538300 0.502444 -0.019553 -0.021392 17 H 0.000248 -0.001127 0.330528 -0.019553 0.398729 -0.018006 18 H -0.000253 0.000273 0.385607 -0.021392 -0.018006 0.420910 19 O 0.000010 -0.000167 0.000450 0.023939 -0.003134 0.019496 20 O 0.000386 0.000375 0.010756 -0.003414 0.000244 -0.005745 21 O -0.026902 0.015962 0.001288 0.001399 0.004317 -0.001212 22 H 0.008754 0.006896 0.002305 -0.000522 0.000505 0.000901 19 20 21 22 1 H 0.014643 0.010872 -0.001871 0.001582 2 C 0.067862 0.033822 -0.008618 0.008636 3 H 0.010032 0.011807 -0.002665 0.002317 4 H -0.003367 -0.006477 0.017637 -0.005984 5 C -0.483891 -0.081266 -0.045744 0.009347 6 C 0.189399 0.010055 0.010419 0.021754 7 H 0.027885 0.007158 0.001736 0.001882 8 H 0.011782 -0.064545 0.004534 -0.011136 9 C -0.019776 -0.001892 -0.277414 -0.013137 10 H -0.001817 -0.003223 -0.023006 -0.024496 11 C -0.002031 -0.000506 0.023835 0.041180 12 H 0.000215 0.001298 0.001660 -0.000038 13 H 0.000010 0.000386 -0.026902 0.008754 14 H -0.000167 0.000375 0.015962 0.006896 15 C 0.000450 0.010756 0.001288 0.002305 16 H 0.023939 -0.003414 0.001399 -0.000522 17 H -0.003134 0.000244 0.004317 0.000505 18 H 0.019496 -0.005745 -0.001212 0.000901 19 O 8.778798 -0.303122 0.001125 -0.000634 20 O -0.303122 8.805770 0.000551 -0.000090 21 O 0.001125 0.000551 8.856815 0.162012 22 H -0.000634 -0.000090 0.162012 0.689011 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006692 -0.004988 0.004206 -0.005065 -0.005441 0.003297 2 C -0.004988 -0.023737 -0.007619 0.010140 0.022142 0.020099 3 H 0.004206 -0.007619 0.002257 -0.002564 0.002681 0.009176 4 H -0.005065 0.010140 -0.002564 0.002059 0.002219 -0.011424 5 C -0.005441 0.022142 0.002681 0.002219 -0.079335 0.052401 6 C 0.003297 0.020099 0.009176 -0.011424 0.052401 0.057359 7 H -0.000462 0.003488 -0.001585 0.000986 -0.000103 -0.039794 8 H -0.002394 0.000734 -0.006301 0.005185 -0.017755 -0.071671 9 C -0.001529 -0.005814 -0.002991 0.003522 -0.019410 0.023403 10 H -0.000603 -0.002218 -0.000994 0.001579 -0.006221 -0.002650 11 C 0.000101 0.000078 0.000376 -0.000404 0.000694 0.003482 12 H 0.000033 0.000044 0.000131 -0.000090 0.001854 0.000605 13 H 0.000014 -0.000013 0.000082 -0.000036 0.000268 -0.001562 14 H 0.000021 -0.000102 0.000111 -0.000056 0.000545 0.001276 15 C 0.005408 0.004098 0.003095 -0.005371 0.012825 -0.008569 16 H 0.000939 0.002224 0.000503 -0.001129 -0.001896 0.001724 17 H 0.000938 0.001349 0.000401 -0.001439 0.002142 -0.003065 18 H -0.000548 -0.000786 -0.000074 0.000635 -0.002128 -0.003919 19 O 0.005892 -0.011604 0.003430 -0.002592 -0.015792 -0.031749 20 O -0.007788 -0.007935 -0.008001 0.003349 0.043011 0.014712 21 O 0.000006 0.000699 0.000031 -0.000044 0.000982 -0.002621 22 H -0.000209 -0.000885 -0.000682 0.000784 -0.000647 0.000585 7 8 9 10 11 12 1 H -0.000462 -0.002394 -0.001529 -0.000603 0.000101 0.000033 2 C 0.003488 0.000734 -0.005814 -0.002218 0.000078 0.000044 3 H -0.001585 -0.006301 -0.002991 -0.000994 0.000376 0.000131 4 H 0.000986 0.005185 0.003522 0.001579 -0.000404 -0.000090 5 C -0.000103 -0.017755 -0.019410 -0.006221 0.000694 0.001854 6 C -0.039794 -0.071671 0.023403 -0.002650 0.003482 0.000605 7 H 0.014667 0.026115 0.000629 0.008754 -0.004467 -0.003469 8 H 0.026115 0.073208 -0.005205 0.007790 -0.008176 -0.003239 9 C 0.000629 -0.005205 0.008467 -0.010275 0.005397 0.000855 10 H 0.008754 0.007790 -0.010275 0.009812 -0.004296 -0.001115 11 C -0.004467 -0.008176 0.005397 -0.004296 0.005444 0.001173 12 H -0.003469 -0.003239 0.000855 -0.001115 0.001173 0.002210 13 H -0.001966 -0.002850 0.001550 -0.002129 0.000648 0.001594 14 H -0.000219 -0.000727 -0.000450 -0.000046 0.000108 -0.000128 15 C -0.006580 -0.001577 -0.000757 -0.001275 0.000703 -0.000095 16 H -0.000555 -0.000482 0.000065 -0.000201 0.000022 0.000002 17 H -0.000935 -0.000042 0.000445 0.000241 0.000074 -0.000072 18 H 0.003945 0.001382 -0.001658 0.000933 -0.000287 -0.000044 19 O 0.013999 0.017525 0.003040 0.002310 -0.000588 -0.000615 20 O -0.016327 -0.017298 -0.000288 -0.000411 0.000820 0.000356 21 O -0.000008 0.000438 0.000977 0.000560 -0.000397 -0.000156 22 H 0.000491 0.001345 -0.000881 0.000340 -0.000130 -0.000090 13 14 15 16 17 18 1 H 0.000014 0.000021 0.005408 0.000939 0.000938 -0.000548 2 C -0.000013 -0.000102 0.004098 0.002224 0.001349 -0.000786 3 H 0.000082 0.000111 0.003095 0.000503 0.000401 -0.000074 4 H -0.000036 -0.000056 -0.005371 -0.001129 -0.001439 0.000635 5 C 0.000268 0.000545 0.012825 -0.001896 0.002142 -0.002128 6 C -0.001562 0.001276 -0.008569 0.001724 -0.003065 -0.003919 7 H -0.001966 -0.000219 -0.006580 -0.000555 -0.000935 0.003945 8 H -0.002850 -0.000727 -0.001577 -0.000482 -0.000042 0.001382 9 C 0.001550 -0.000450 -0.000757 0.000065 0.000445 -0.001658 10 H -0.002129 -0.000046 -0.001275 -0.000201 0.000241 0.000933 11 C 0.000648 0.000108 0.000703 0.000022 0.000074 -0.000287 12 H 0.001594 -0.000128 -0.000095 0.000002 -0.000072 -0.000044 13 H 0.005889 -0.000786 -0.000139 -0.000014 -0.000084 -0.000026 14 H -0.000786 0.000180 0.000159 0.000003 0.000048 -0.000026 15 C -0.000139 0.000159 0.005058 -0.001144 -0.002358 0.001224 16 H -0.000014 0.000003 -0.001144 0.001515 0.000653 -0.003193 17 H -0.000084 0.000048 -0.002358 0.000653 -0.003328 0.003998 18 H -0.000026 -0.000026 0.001224 -0.003193 0.003998 0.000086 19 O -0.000154 -0.000153 0.007813 0.000822 0.001362 0.000234 20 O 0.000083 0.000183 -0.001427 0.000305 -0.000185 -0.000276 21 O -0.000334 -0.000019 -0.000413 -0.000059 -0.000108 0.000121 22 H -0.000231 0.000017 -0.000028 -0.000002 0.000019 0.000045 19 20 21 22 1 H 0.005892 -0.007788 0.000006 -0.000209 2 C -0.011604 -0.007935 0.000699 -0.000885 3 H 0.003430 -0.008001 0.000031 -0.000682 4 H -0.002592 0.003349 -0.000044 0.000784 5 C -0.015792 0.043011 0.000982 -0.000647 6 C -0.031749 0.014712 -0.002621 0.000585 7 H 0.013999 -0.016327 -0.000008 0.000491 8 H 0.017525 -0.017298 0.000438 0.001345 9 C 0.003040 -0.000288 0.000977 -0.000881 10 H 0.002310 -0.000411 0.000560 0.000340 11 C -0.000588 0.000820 -0.000397 -0.000130 12 H -0.000615 0.000356 -0.000156 -0.000090 13 H -0.000154 0.000083 -0.000334 -0.000231 14 H -0.000153 0.000183 -0.000019 0.000017 15 C 0.007813 -0.001427 -0.000413 -0.000028 16 H 0.000822 0.000305 -0.000059 -0.000002 17 H 0.001362 -0.000185 -0.000108 0.000019 18 H 0.000234 -0.000276 0.000121 0.000045 19 O 0.482401 -0.176251 -0.000040 0.000120 20 O -0.176251 0.874337 -0.000082 -0.000015 21 O -0.000040 -0.000082 0.000135 0.000235 22 H 0.000120 -0.000015 0.000235 -0.000213 Mulliken charges and spin densities: 1 2 1 H 0.197128 -0.001481 2 C -1.411066 -0.000606 3 H 0.273382 -0.004330 4 H 0.353800 0.000246 5 C 1.783965 -0.006961 6 C -0.580007 0.011091 7 H 0.274811 -0.003398 8 H 0.399948 -0.003996 9 C 0.757719 -0.000908 10 H 0.346771 -0.000116 11 C -1.328882 0.000376 12 H 0.263413 -0.000257 13 H 0.237977 -0.000197 14 H 0.268220 -0.000060 15 C -1.264970 0.010651 16 H 0.159891 0.000101 17 H 0.350101 0.000053 18 H 0.285206 -0.000362 19 O -0.327697 0.299409 20 O -0.422813 0.700872 21 O -0.715855 -0.000096 22 H 0.098957 -0.000032 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.586756 -0.006171 5 C 1.783965 -0.006961 6 C 0.094752 0.003698 9 C 1.104491 -0.001025 11 C -0.559272 -0.000138 15 C -0.469772 0.010443 19 O -0.327697 0.299409 20 O -0.422813 0.700872 21 O -0.616898 -0.000127 APT charges: 1 1 H -0.004609 2 C -0.052236 3 H 0.012891 4 H 0.049269 5 C 0.458565 6 C -0.057685 7 H -0.011343 8 H -0.011085 9 C 0.508760 10 H -0.033607 11 C -0.005203 12 H -0.000209 13 H -0.010256 14 H -0.015248 15 C -0.023490 16 H 0.007913 17 H 0.020882 18 H -0.000286 19 O -0.322371 20 O -0.141255 21 O -0.614373 22 H 0.244975 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.005315 5 C 0.458565 6 C -0.080113 9 C 0.475154 11 C -0.030917 15 C 0.005019 19 O -0.322371 20 O -0.141255 21 O -0.369398 Electronic spatial extent (au): = 1414.8499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1545 Y= 0.5675 Z= 0.2566 Tot= 2.2427 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.2685 YY= -59.3721 ZZ= -52.3007 XY= -8.3080 XZ= -0.9874 YZ= 0.1791 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2881 YY= -1.3917 ZZ= 5.6797 XY= -8.3080 XZ= -0.9874 YZ= 0.1791 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2049 YYY= -2.2981 ZZZ= -8.6062 XYY= -2.5379 XXY= 4.8490 XXZ= -1.0870 XZZ= 4.3493 YZZ= -0.4690 YYZ= 2.8026 XYZ= 2.5110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1149.1032 YYYY= -408.1494 ZZZZ= -276.0671 XXXY= -21.8311 XXXZ= -4.5606 YYYX= 6.8573 YYYZ= -0.8562 ZZZX= -17.1471 ZZZY= -3.9904 XXYY= -275.1338 XXZZ= -223.6184 YYZZ= -113.4694 XXYZ= 1.1742 YYXZ= -1.2606 ZZXY= 7.5308 N-N= 5.061261566675D+02 E-N=-2.092364834039D+03 KE= 4.593292847708D+02 Exact polarizability: 94.815 -0.030 86.635 1.838 2.453 83.538 Approx polarizability: 90.820 3.136 94.848 0.962 4.515 95.143 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00024 -1.08983 -0.38888 -0.36353 2 C(13) 0.00288 3.23349 1.15379 1.07858 3 H(1) -0.00011 -0.48908 -0.17452 -0.16314 4 H(1) -0.00040 -1.78375 -0.63649 -0.59500 5 C(13) -0.00931 -10.46222 -3.73318 -3.48982 6 C(13) 0.00288 3.24220 1.15690 1.08148 7 H(1) -0.00030 -1.32060 -0.47122 -0.44051 8 H(1) 0.00013 0.57281 0.20439 0.19107 9 C(13) -0.00090 -1.00842 -0.35983 -0.33637 10 H(1) 0.00017 0.74516 0.26589 0.24856 11 C(13) 0.00075 0.84232 0.30056 0.28097 12 H(1) -0.00001 -0.03305 -0.01179 -0.01102 13 H(1) 0.00005 0.23643 0.08436 0.07886 14 H(1) -0.00001 -0.04110 -0.01467 -0.01371 15 C(13) -0.00104 -1.16606 -0.41608 -0.38896 16 H(1) -0.00012 -0.54950 -0.19607 -0.18329 17 H(1) -0.00047 -2.08581 -0.74427 -0.69575 18 H(1) -0.00007 -0.30063 -0.10727 -0.10028 19 O(17) 0.04021 -24.37367 -8.69713 -8.13018 20 O(17) 0.04005 -24.27695 -8.66262 -8.09792 21 O(17) -0.00004 0.02537 0.00905 0.00846 22 H(1) 0.00000 -0.00424 -0.00151 -0.00141 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005202 0.008752 -0.003550 2 Atom -0.011215 -0.000424 0.011639 3 Atom -0.004266 0.002392 0.001874 4 Atom -0.000213 0.002193 -0.001980 5 Atom 0.004704 0.002609 -0.007313 6 Atom 0.016726 -0.005273 -0.011453 7 Atom 0.010247 -0.005995 -0.004252 8 Atom 0.012506 -0.007294 -0.005212 9 Atom 0.003265 -0.001591 -0.001675 10 Atom 0.002141 -0.000933 -0.001208 11 Atom 0.002741 -0.001240 -0.001501 12 Atom 0.001947 -0.001039 -0.000908 13 Atom 0.001340 -0.000645 -0.000695 14 Atom 0.002188 -0.001100 -0.001089 15 Atom -0.001159 0.003581 -0.002422 16 Atom -0.004648 0.005837 -0.001189 17 Atom -0.000304 0.001909 -0.001605 18 Atom -0.001436 -0.000904 0.002340 19 Atom 0.043266 0.261309 -0.304575 20 Atom 0.041691 0.453107 -0.494797 21 Atom 0.001605 -0.000471 -0.001134 22 Atom 0.001741 -0.000770 -0.000971 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000328 -0.000094 -0.005283 2 Atom 0.006870 -0.002743 -0.012013 3 Atom 0.006768 -0.006086 -0.008031 4 Atom 0.004455 -0.001403 -0.002165 5 Atom 0.010801 0.000835 0.000310 6 Atom -0.006672 -0.005331 0.005972 7 Atom -0.002486 0.006655 -0.000831 8 Atom 0.001312 -0.004154 0.000887 9 Atom 0.000992 -0.000109 0.000091 10 Atom 0.001634 0.001304 0.000567 11 Atom -0.000478 0.000410 -0.000038 12 Atom -0.000429 0.000825 -0.000148 13 Atom 0.000224 0.000186 0.000029 14 Atom -0.000318 -0.000357 0.000122 15 Atom 0.004769 0.003766 0.004644 16 Atom 0.001477 0.001021 0.006150 17 Atom 0.002928 0.001473 0.001881 18 Atom 0.003051 0.004400 0.004732 19 Atom -0.935913 0.681818 -0.806161 20 Atom -1.723304 1.224562 -1.417614 21 Atom 0.001665 -0.000411 -0.000261 22 Atom 0.001275 -0.001034 -0.000456 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0055 -2.940 -1.049 -0.981 -0.0870 0.3478 0.9335 1 H(1) Bbb -0.0052 -2.778 -0.991 -0.927 0.9960 0.0103 0.0890 Bcc 0.0107 5.718 2.040 1.907 0.0214 0.9375 -0.3473 Baa -0.0150 -2.009 -0.717 -0.670 0.8417 -0.5194 -0.1477 2 C(13) Bbb -0.0052 -0.701 -0.250 -0.234 0.5055 0.6618 0.5536 Bcc 0.0202 2.710 0.967 0.904 -0.1898 -0.5406 0.8196 Baa -0.0087 -4.638 -1.655 -1.547 0.8955 -0.3851 0.2232 3 H(1) Bbb -0.0059 -3.132 -1.118 -1.045 0.0937 0.6534 0.7512 Bcc 0.0146 7.770 2.773 2.592 0.4351 0.6518 -0.6212 Baa -0.0037 -1.956 -0.698 -0.653 0.7420 -0.6390 -0.2027 4 H(1) Bbb -0.0027 -1.456 -0.519 -0.486 0.3422 0.1011 0.9342 Bcc 0.0064 3.412 1.217 1.138 0.5765 0.7625 -0.2937 Baa -0.0076 -1.021 -0.364 -0.341 -0.4414 0.4429 0.7804 5 C(13) Bbb -0.0069 -0.930 -0.332 -0.310 0.5070 -0.5944 0.6242 Bcc 0.0145 1.951 0.696 0.651 0.7403 0.6712 0.0378 Baa -0.0151 -2.031 -0.725 -0.677 0.0408 -0.4973 0.8666 6 C(13) Bbb -0.0049 -0.662 -0.236 -0.221 0.3623 0.8157 0.4510 Bcc 0.0201 2.693 0.961 0.898 0.9312 -0.2955 -0.2135 Baa -0.0069 -3.668 -1.309 -1.223 -0.3816 -0.2341 0.8942 7 H(1) Bbb -0.0063 -3.373 -1.203 -1.125 0.0369 0.9628 0.2678 Bcc 0.0132 7.040 2.512 2.348 0.9236 -0.1352 0.3587 Baa -0.0080 -4.292 -1.531 -1.432 -0.1546 0.8552 -0.4947 8 H(1) Bbb -0.0054 -2.905 -1.037 -0.969 0.1572 0.5156 0.8423 Bcc 0.0135 7.197 2.568 2.401 0.9754 0.0525 -0.2142 Baa -0.0019 -0.249 -0.089 -0.083 -0.1725 0.8321 -0.5271 9 C(13) Bbb -0.0016 -0.216 -0.077 -0.072 -0.0868 0.5202 0.8496 Bcc 0.0035 0.465 0.166 0.155 0.9812 0.1923 -0.0175 Baa -0.0017 -0.884 -0.316 -0.295 -0.2101 -0.2632 0.9416 10 H(1) Bbb -0.0016 -0.874 -0.312 -0.292 -0.4357 0.8874 0.1508 Bcc 0.0033 1.759 0.628 0.587 0.8752 0.3785 0.3011 Baa -0.0015 -0.207 -0.074 -0.069 -0.0987 -0.0294 0.9947 11 C(13) Bbb -0.0013 -0.174 -0.062 -0.058 0.1133 0.9927 0.0406 Bcc 0.0028 0.381 0.136 0.127 0.9886 -0.1167 0.0946 Baa -0.0011 -0.613 -0.219 -0.205 -0.1449 0.5430 0.8271 12 H(1) Bbb -0.0011 -0.577 -0.206 -0.192 0.2535 0.8284 -0.4994 Bcc 0.0022 1.190 0.425 0.397 0.9564 -0.1373 0.2577 Baa -0.0007 -0.381 -0.136 -0.127 -0.0665 -0.2009 0.9773 13 H(1) Bbb -0.0007 -0.357 -0.127 -0.119 -0.1265 0.9733 0.1915 Bcc 0.0014 0.737 0.263 0.246 0.9897 0.1109 0.0902 Baa -0.0012 -0.649 -0.232 -0.217 -0.0070 0.7127 -0.7014 14 H(1) Bbb -0.0010 -0.556 -0.198 -0.186 0.1462 0.6947 0.7043 Bcc 0.0023 1.205 0.430 0.402 0.9892 -0.0976 -0.1091 Baa -0.0057 -0.761 -0.272 -0.254 -0.5511 -0.1297 0.8243 15 C(13) Bbb -0.0038 -0.514 -0.183 -0.171 0.6738 -0.6518 0.3479 Bcc 0.0095 1.275 0.455 0.425 0.4922 0.7472 0.4466 Baa -0.0050 -2.650 -0.946 -0.884 0.8231 0.1918 -0.5346 16 H(1) Bbb -0.0047 -2.488 -0.888 -0.830 0.5541 -0.4773 0.6820 Bcc 0.0096 5.139 1.834 1.714 0.1244 0.8575 0.4991 Baa -0.0026 -1.369 -0.488 -0.457 -0.5746 0.0323 0.8178 17 H(1) Bbb -0.0023 -1.202 -0.429 -0.401 -0.6162 0.6406 -0.4582 Bcc 0.0048 2.571 0.917 0.858 0.5387 0.7672 0.3482 Baa -0.0044 -2.325 -0.830 -0.775 -0.6559 -0.3423 0.6728 18 H(1) Bbb -0.0042 -2.254 -0.804 -0.752 -0.5896 0.7889 -0.1735 Bcc 0.0086 4.579 1.634 1.527 0.4714 0.5104 0.7192 Baa -0.8777 63.506 22.661 21.183 -0.1086 0.5133 0.8513 19 O(17) Bbb -0.7837 56.705 20.234 18.915 0.8059 0.5468 -0.2269 Bcc 1.6613 -120.211 -42.894 -40.098 -0.5820 0.6615 -0.4731 Baa -1.5182 109.859 39.200 36.645 0.1944 0.6790 0.7079 20 O(17) Bbb -1.4716 106.483 37.996 35.519 0.7891 0.3205 -0.5241 Bcc 2.9898 -216.343 -77.196 -72.164 -0.5827 0.6605 -0.4735 Baa -0.0014 0.101 0.036 0.034 -0.4655 0.8742 0.1382 21 O(17) Bbb -0.0012 0.086 0.031 0.029 0.1796 -0.0596 0.9819 Bcc 0.0026 -0.188 -0.067 -0.063 0.8666 0.4820 -0.1292 Baa -0.0013 -0.714 -0.255 -0.238 0.0358 0.5758 0.8168 22 H(1) Bbb -0.0013 -0.689 -0.246 -0.230 -0.4745 0.7291 -0.4932 Bcc 0.0026 1.403 0.501 0.468 0.8795 0.3699 -0.2994 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.1259 0.0003 0.0007 0.0010 1.0709 6.6013 Low frequencies --- 40.2164 111.0955 117.3787 Diagonal vibrational polarizability: 60.4637924 6.4016658 53.4524008 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 -- 40.1490 111.0944 117.3751 Red. masses -- 3.7906 4.6211 2.9912 Frc consts -- 0.0036 0.0336 0.0243 IR Inten -- 3.4031 1.4554 1.0453 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.05 0.11 -0.02 -0.33 -0.18 0.03 -0.09 -0.14 2 6 0.02 0.09 0.11 0.09 -0.17 -0.03 0.12 0.02 0.01 3 1 0.08 0.15 0.06 0.31 -0.21 -0.02 0.32 0.01 -0.01 4 1 0.01 0.12 0.19 -0.01 -0.04 0.06 0.06 0.11 0.13 5 6 -0.01 0.01 0.07 0.04 -0.07 0.04 0.00 0.04 0.05 6 6 0.01 0.03 0.07 0.06 -0.06 0.17 -0.02 0.01 0.18 7 1 0.06 0.09 0.13 0.09 0.06 0.29 -0.02 0.14 0.30 8 1 -0.04 -0.04 0.11 0.03 -0.21 0.25 -0.08 -0.13 0.27 9 6 0.01 0.06 -0.06 0.05 0.00 0.03 0.01 -0.02 0.01 10 1 0.02 0.26 -0.18 0.10 0.01 0.03 0.15 -0.04 0.02 11 6 0.01 0.06 0.15 0.11 0.07 -0.08 -0.04 -0.07 -0.18 12 1 0.03 0.25 0.32 0.22 0.04 -0.09 0.03 -0.12 -0.21 13 1 0.01 0.08 0.01 0.09 0.13 -0.14 0.00 -0.12 -0.27 14 1 -0.02 -0.16 0.28 0.08 0.11 -0.10 -0.19 -0.01 -0.21 15 6 -0.08 -0.08 0.13 -0.02 0.03 -0.03 -0.12 0.07 0.03 16 1 -0.10 -0.11 0.13 0.00 0.11 -0.17 -0.09 0.16 -0.12 17 1 -0.10 -0.04 0.21 0.05 -0.04 -0.02 -0.03 -0.01 0.13 18 1 -0.09 -0.13 0.10 -0.15 0.08 0.03 -0.30 0.07 0.07 19 8 0.00 -0.04 -0.03 0.06 -0.09 0.07 -0.04 0.05 -0.07 20 8 0.03 0.05 -0.12 -0.24 0.23 -0.15 0.18 -0.08 0.00 21 8 0.01 -0.15 -0.28 -0.10 0.02 0.01 -0.08 -0.01 0.00 22 1 -0.07 -0.32 -0.20 -0.16 0.03 0.01 -0.22 0.00 -0.02 4 5 6 A A A Frequencies -- 183.4411 225.9497 240.5254 Red. masses -- 4.4054 1.4645 1.5265 Frc consts -- 0.0873 0.0441 0.0520 IR Inten -- 3.5989 17.7654 0.3867 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.12 -0.01 -0.33 -0.37 -0.07 0.13 0.23 0.15 2 6 0.19 0.04 0.00 -0.08 0.03 0.01 -0.03 -0.02 0.01 3 1 0.14 0.08 -0.03 0.32 0.10 -0.09 -0.38 -0.08 0.09 4 1 0.26 -0.04 0.05 -0.34 0.39 0.21 0.11 -0.25 -0.21 5 6 0.05 -0.05 -0.03 0.01 0.01 -0.02 0.01 0.01 0.02 6 6 -0.03 -0.16 -0.02 -0.01 -0.02 -0.03 -0.01 -0.01 0.04 7 1 -0.05 -0.15 -0.01 -0.05 -0.04 -0.06 -0.03 0.00 0.05 8 1 -0.01 -0.15 -0.02 0.01 0.02 -0.05 -0.01 -0.02 0.05 9 6 -0.09 -0.05 0.00 -0.02 -0.03 0.01 -0.02 -0.01 0.03 10 1 -0.17 -0.03 0.00 -0.04 -0.03 0.02 0.00 -0.01 0.03 11 6 0.10 0.16 0.05 -0.01 -0.02 0.05 -0.03 -0.02 -0.01 12 1 0.20 0.13 0.04 0.00 0.04 0.11 0.11 0.12 0.14 13 1 0.00 0.36 0.11 -0.02 0.00 0.00 -0.01 0.00 -0.26 14 1 0.27 0.17 0.04 -0.02 -0.09 0.09 -0.21 -0.17 0.09 15 6 0.16 -0.10 0.02 0.09 0.03 -0.03 0.06 0.05 -0.01 16 1 0.18 -0.09 0.11 0.13 0.12 -0.03 -0.03 -0.18 0.18 17 1 0.16 -0.11 0.00 0.15 -0.03 -0.06 -0.14 0.22 -0.24 18 1 0.21 -0.15 -0.03 0.05 0.03 -0.02 0.41 0.15 -0.03 19 8 -0.12 0.17 -0.10 0.05 -0.01 0.01 0.03 -0.03 0.00 20 8 -0.02 -0.04 0.07 0.06 0.02 -0.02 0.08 0.04 -0.08 21 8 -0.23 -0.02 -0.01 -0.06 -0.02 0.02 -0.08 -0.01 0.02 22 1 -0.15 -0.03 0.00 -0.41 0.04 -0.03 -0.10 -0.01 0.02 7 8 9 A A A Frequencies -- 248.2308 279.1715 301.6067 Red. masses -- 1.1532 1.1359 1.1312 Frc consts -- 0.0419 0.0522 0.0606 IR Inten -- 0.3783 0.4499 106.2109 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.02 0.05 -0.08 -0.19 -0.13 -0.09 -0.13 -0.05 2 6 -0.03 0.00 0.01 0.05 0.00 -0.01 0.00 -0.01 0.01 3 1 -0.08 -0.01 0.02 0.32 0.03 -0.06 0.16 0.01 -0.02 4 1 -0.02 -0.02 -0.03 -0.06 0.17 0.15 -0.07 0.09 0.08 5 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 6 6 -0.01 -0.01 0.03 0.01 0.01 0.01 -0.02 -0.02 0.00 7 1 -0.02 0.03 0.06 0.02 0.02 0.02 -0.02 0.00 0.02 8 1 -0.03 -0.04 0.05 0.01 -0.01 0.02 -0.03 -0.02 0.01 9 6 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.03 0.00 -0.01 10 1 -0.02 0.01 -0.01 0.01 0.02 -0.01 -0.04 0.00 0.00 11 6 0.00 0.01 0.01 -0.02 -0.01 -0.01 -0.04 0.01 -0.01 12 1 -0.29 -0.32 -0.33 -0.03 -0.01 -0.02 -0.01 0.03 0.01 13 1 -0.04 -0.04 0.54 0.00 -0.05 -0.02 -0.03 0.00 -0.05 14 1 0.35 0.39 -0.22 -0.05 -0.01 -0.02 -0.07 -0.03 0.01 15 6 0.01 0.03 0.00 -0.02 -0.02 0.01 0.03 0.01 0.00 16 1 -0.02 -0.05 0.05 -0.20 -0.43 0.27 0.05 0.04 0.00 17 1 -0.06 0.10 -0.08 -0.36 0.29 -0.19 0.05 -0.01 -0.02 18 1 0.13 0.08 0.00 0.46 0.06 -0.05 0.02 0.02 0.01 19 8 0.02 -0.01 0.01 -0.02 0.02 -0.01 0.01 -0.01 0.01 20 8 0.04 0.02 -0.03 -0.04 -0.02 0.03 0.03 0.02 -0.01 21 8 -0.03 -0.04 -0.03 0.04 0.01 0.00 -0.05 0.00 -0.01 22 1 0.00 -0.07 -0.01 -0.01 0.02 -0.01 0.93 -0.12 0.11 10 11 12 A A A Frequencies -- 314.2644 339.0708 370.1206 Red. masses -- 2.6459 3.0295 2.6744 Frc consts -- 0.1540 0.2052 0.2159 IR Inten -- 1.8429 1.1232 3.8433 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.01 0.19 0.24 0.26 0.02 0.07 0.22 0.25 2 6 -0.14 0.09 0.05 0.16 0.12 0.03 0.02 0.16 0.09 3 1 -0.18 0.16 -0.01 0.16 0.25 -0.06 -0.05 0.38 -0.08 4 1 -0.21 0.17 0.03 0.28 0.02 0.20 0.06 0.14 0.24 5 6 -0.02 0.02 -0.01 0.03 0.00 -0.01 -0.01 -0.05 -0.04 6 6 0.01 -0.04 0.01 -0.01 -0.03 -0.12 0.02 0.00 0.11 7 1 -0.07 -0.04 0.00 -0.05 -0.18 -0.27 0.04 0.18 0.28 8 1 -0.01 -0.03 0.01 -0.03 0.15 -0.23 0.04 -0.21 0.23 9 6 0.06 -0.11 0.03 -0.05 -0.06 -0.02 0.02 0.05 0.02 10 1 0.06 -0.13 0.04 -0.12 -0.08 0.00 0.07 0.07 0.01 11 6 0.23 0.03 -0.04 -0.01 -0.01 0.01 -0.04 0.00 0.00 12 1 0.49 0.03 0.00 0.00 0.01 0.04 -0.09 -0.01 -0.01 13 1 0.13 0.26 -0.18 -0.03 0.03 0.02 0.00 -0.09 0.00 14 1 0.24 0.01 -0.03 0.03 -0.04 0.03 -0.09 0.01 -0.01 15 6 -0.10 0.07 -0.04 -0.15 0.08 -0.06 0.11 0.04 -0.12 16 1 -0.17 -0.05 -0.07 -0.24 -0.05 -0.24 0.19 0.19 -0.11 17 1 -0.20 0.16 -0.10 -0.25 0.18 -0.04 0.19 -0.06 -0.31 18 1 -0.02 0.16 0.00 -0.20 0.20 0.02 0.14 0.16 -0.05 19 8 -0.05 0.04 -0.04 0.16 -0.10 0.10 -0.02 -0.11 -0.05 20 8 -0.01 -0.01 0.00 -0.02 0.00 0.05 -0.12 -0.13 -0.02 21 8 0.03 -0.11 0.04 -0.11 -0.02 0.01 0.02 0.03 -0.01 22 1 0.23 -0.14 0.07 -0.06 -0.01 0.00 0.04 0.01 0.00 13 14 15 A A A Frequencies -- 394.3709 457.2357 483.9218 Red. masses -- 3.1223 2.7186 2.0605 Frc consts -- 0.2861 0.3349 0.2843 IR Inten -- 5.6329 10.3098 13.6693 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.07 0.03 0.05 0.10 -0.28 -0.02 -0.08 0.04 2 6 -0.08 0.10 -0.13 0.03 0.04 -0.10 0.01 -0.04 0.05 3 1 -0.22 0.09 -0.12 0.15 0.01 -0.09 0.02 -0.08 0.08 4 1 -0.13 0.12 -0.28 0.10 -0.01 -0.01 -0.02 -0.02 0.00 5 6 0.09 0.08 -0.15 -0.08 0.07 -0.04 0.04 -0.01 0.04 6 6 0.07 0.05 0.08 -0.10 0.08 0.01 0.11 0.08 -0.04 7 1 -0.07 0.21 0.21 -0.18 0.04 -0.03 0.04 -0.26 -0.37 8 1 0.14 -0.13 0.18 -0.03 0.12 -0.01 0.31 0.47 -0.27 9 6 0.05 0.01 0.07 -0.09 0.01 0.12 0.07 0.08 0.15 10 1 0.12 0.03 0.06 -0.09 0.05 0.10 0.14 0.14 0.11 11 6 0.00 -0.06 0.01 -0.03 0.13 -0.07 -0.02 -0.01 -0.01 12 1 -0.07 -0.07 -0.01 0.29 -0.03 -0.16 -0.03 -0.12 -0.12 13 1 0.05 -0.18 0.02 -0.10 0.31 -0.25 0.07 -0.18 -0.07 14 1 -0.08 -0.03 0.00 -0.13 0.30 -0.17 -0.21 0.12 -0.10 15 6 -0.03 -0.15 0.01 0.06 -0.03 0.03 0.01 0.04 0.01 16 1 -0.09 -0.27 0.08 0.13 0.05 0.23 0.02 0.07 -0.04 17 1 -0.08 -0.07 0.29 0.13 -0.09 0.05 0.02 0.02 -0.05 18 1 -0.07 -0.40 -0.15 0.13 -0.17 -0.07 0.00 0.11 0.06 19 8 0.16 0.04 -0.02 0.04 -0.09 0.05 -0.05 0.01 -0.06 20 8 -0.06 0.00 0.07 0.00 -0.02 -0.01 -0.05 -0.04 -0.01 21 8 -0.14 -0.02 0.00 0.10 -0.15 0.03 -0.09 -0.07 -0.03 22 1 0.11 -0.10 0.06 -0.11 -0.28 0.08 0.00 -0.28 0.08 16 17 18 A A A Frequencies -- 513.0520 597.2286 768.2550 Red. masses -- 3.1357 3.8268 3.7047 Frc consts -- 0.4863 0.8042 1.2883 IR Inten -- 11.0112 3.8297 0.7073 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.07 -0.36 -0.11 -0.25 0.18 0.04 -0.09 0.12 2 6 0.03 0.02 -0.09 0.01 -0.04 0.05 0.02 -0.12 0.20 3 1 0.16 -0.14 0.02 -0.12 -0.24 0.22 0.08 -0.17 0.23 4 1 0.10 -0.06 -0.10 -0.19 0.10 -0.32 0.08 -0.19 0.26 5 6 -0.08 0.15 0.03 0.21 0.09 0.05 -0.09 -0.02 0.01 6 6 -0.04 0.13 -0.01 -0.02 -0.05 -0.02 -0.10 0.25 0.02 7 1 -0.10 0.10 -0.04 0.00 0.03 0.06 -0.13 0.23 0.00 8 1 -0.17 0.16 -0.03 -0.19 -0.11 0.02 -0.19 0.24 0.02 9 6 0.08 -0.07 -0.07 -0.11 -0.05 -0.05 -0.04 -0.04 -0.03 10 1 0.16 -0.12 -0.04 -0.23 -0.07 -0.04 0.12 -0.09 -0.01 11 6 0.14 -0.11 0.05 -0.10 0.08 -0.01 0.02 -0.04 -0.01 12 1 0.04 0.01 0.13 -0.01 0.07 0.00 0.13 0.02 0.06 13 1 0.11 -0.06 0.17 -0.16 0.20 -0.03 -0.10 0.20 0.06 14 1 0.32 -0.24 0.12 -0.04 0.07 -0.01 0.25 -0.09 0.03 15 6 0.05 0.09 0.14 0.02 0.14 0.15 -0.03 -0.11 -0.14 16 1 0.12 0.18 0.36 -0.05 0.04 -0.03 0.06 0.02 -0.02 17 1 0.12 0.02 0.08 -0.04 0.22 0.26 0.06 -0.23 -0.34 18 1 0.17 -0.01 0.05 -0.08 0.18 0.21 0.10 -0.09 -0.16 19 8 -0.04 -0.11 -0.01 0.14 0.01 -0.17 0.17 0.10 -0.11 20 8 -0.06 -0.10 -0.04 -0.13 -0.12 -0.01 -0.03 0.00 0.03 21 8 -0.10 0.05 0.00 0.05 -0.03 0.03 -0.02 -0.02 0.02 22 1 0.07 0.14 -0.03 -0.02 0.05 -0.01 0.02 0.02 0.00 19 20 21 A A A Frequencies -- 822.5865 883.2424 903.0492 Red. masses -- 3.5300 2.6627 1.5635 Frc consts -- 1.4073 1.2238 0.7512 IR Inten -- 12.3362 6.9713 0.9310 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.16 0.20 0.03 0.13 -0.13 -0.03 -0.07 0.09 2 6 0.06 -0.02 0.08 -0.04 0.00 -0.04 0.02 0.04 -0.06 3 1 -0.01 -0.12 0.17 0.04 0.10 -0.12 -0.10 0.03 -0.04 4 1 -0.07 0.08 -0.14 0.07 -0.08 0.13 -0.10 0.15 -0.21 5 6 0.22 0.13 -0.03 -0.06 -0.07 0.01 0.03 0.00 0.04 6 6 0.02 0.17 -0.05 0.20 0.08 -0.05 -0.03 -0.02 0.16 7 1 -0.01 0.35 0.11 0.40 0.23 0.12 -0.07 -0.43 -0.23 8 1 -0.06 -0.01 0.06 0.22 -0.15 0.08 0.02 0.46 -0.12 9 6 -0.01 -0.03 -0.04 0.04 -0.03 -0.12 0.01 -0.05 -0.03 10 1 0.01 -0.09 0.00 0.12 -0.20 -0.01 0.30 -0.07 -0.02 11 6 -0.03 0.01 -0.01 -0.11 0.09 -0.06 -0.06 0.04 -0.05 12 1 0.01 0.07 0.04 -0.28 0.32 0.11 -0.16 0.23 0.10 13 1 -0.11 0.17 0.03 -0.19 0.20 0.14 -0.16 0.19 0.15 14 1 0.11 -0.04 0.02 0.16 -0.13 0.07 0.23 -0.15 0.07 15 6 0.06 -0.05 -0.13 -0.03 0.02 0.06 -0.01 -0.04 -0.04 16 1 -0.11 -0.34 -0.34 0.03 0.13 0.12 0.01 -0.01 -0.01 17 1 -0.10 0.16 0.26 0.03 -0.05 -0.10 0.02 -0.08 -0.11 18 1 -0.14 -0.20 -0.19 0.05 0.12 0.11 0.04 -0.02 -0.04 19 8 -0.21 -0.10 0.10 -0.01 0.02 -0.01 0.00 -0.01 0.01 20 8 0.03 0.01 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 8 -0.03 -0.06 0.05 -0.04 -0.14 0.12 0.02 0.01 0.00 22 1 -0.01 -0.01 0.03 0.00 0.00 0.06 0.04 0.10 -0.05 22 23 24 A A A Frequencies -- 955.1398 961.0107 1012.9584 Red. masses -- 1.4573 1.6455 1.8311 Frc consts -- 0.7833 0.8954 1.1070 IR Inten -- 0.7283 3.7833 0.8270 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.02 0.26 -0.05 -0.01 -0.20 -0.05 0.01 -0.21 2 6 -0.01 -0.11 0.04 0.00 0.04 0.05 -0.01 0.04 0.08 3 1 -0.02 0.22 -0.21 0.08 -0.25 0.28 0.11 -0.27 0.32 4 1 0.06 -0.10 0.38 0.01 -0.02 -0.15 0.04 -0.06 -0.10 5 6 -0.01 0.03 -0.08 -0.01 0.07 0.02 -0.03 0.11 0.00 6 6 -0.02 -0.04 0.02 -0.06 -0.07 -0.03 0.14 -0.08 0.01 7 1 -0.14 -0.10 -0.06 -0.18 -0.02 0.01 0.16 -0.11 -0.01 8 1 0.02 0.04 -0.03 -0.20 -0.09 -0.01 0.17 -0.06 0.00 9 6 0.04 0.00 0.00 0.09 0.03 -0.02 -0.01 -0.07 0.00 10 1 0.09 -0.02 0.01 -0.01 -0.01 0.01 -0.06 -0.01 -0.04 11 6 0.00 0.04 -0.03 0.04 0.12 -0.04 -0.06 -0.01 0.05 12 1 -0.19 0.14 0.03 -0.48 0.25 0.00 0.19 -0.14 -0.04 13 1 0.05 -0.08 0.06 0.29 -0.41 0.05 -0.14 0.18 -0.08 14 1 -0.01 -0.06 0.04 -0.23 -0.06 0.07 -0.07 0.16 -0.06 15 6 0.00 0.11 -0.02 -0.02 -0.04 -0.04 -0.08 0.02 -0.08 16 1 -0.03 -0.03 0.30 0.02 0.02 -0.03 0.05 0.16 0.36 17 1 0.04 0.13 0.42 0.01 -0.08 -0.15 0.11 -0.16 -0.04 18 1 -0.01 -0.36 -0.31 0.03 -0.01 -0.04 0.14 -0.30 -0.34 19 8 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 20 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 -0.01 0.01 0.00 -0.05 0.05 0.00 0.03 -0.03 22 1 0.00 0.00 0.00 -0.03 -0.07 0.06 0.03 0.14 -0.08 25 26 27 A A A Frequencies -- 1024.0995 1068.1496 1099.8501 Red. masses -- 1.3569 1.5507 2.0689 Frc consts -- 0.8385 1.0424 1.4745 IR Inten -- 9.6939 31.2688 10.9993 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.22 0.43 -0.03 -0.18 0.20 -0.05 0.00 -0.14 2 6 0.09 -0.02 -0.04 0.07 0.00 0.02 0.00 0.05 0.02 3 1 -0.22 0.14 -0.13 -0.09 -0.07 0.09 0.01 -0.13 0.15 4 1 -0.17 0.24 -0.19 -0.08 0.12 -0.18 -0.01 0.03 -0.15 5 6 0.01 -0.01 0.01 -0.01 0.00 -0.05 -0.05 -0.02 0.04 6 6 0.00 0.03 -0.01 -0.02 -0.03 -0.09 0.02 -0.03 0.04 7 1 0.20 0.02 0.01 -0.15 0.15 0.07 0.45 -0.14 -0.01 8 1 -0.21 0.06 -0.02 0.15 -0.25 0.04 0.08 0.07 -0.02 9 6 -0.02 0.03 -0.06 0.00 0.02 0.11 -0.15 0.17 -0.04 10 1 -0.20 0.07 -0.07 0.15 -0.18 0.22 -0.22 0.08 0.02 11 6 0.04 0.00 0.03 -0.02 -0.02 -0.07 0.08 -0.09 -0.07 12 1 0.02 -0.11 -0.07 -0.07 0.19 0.11 0.01 0.06 0.05 13 1 0.13 -0.16 -0.08 -0.12 0.13 0.15 0.07 -0.10 0.11 14 1 -0.17 0.09 -0.03 0.30 -0.24 0.06 0.33 -0.31 0.06 15 6 -0.08 0.01 0.00 -0.06 0.01 0.03 0.04 0.04 -0.06 16 1 0.08 0.23 0.31 0.05 0.19 0.19 -0.04 -0.13 0.03 17 1 0.10 -0.19 -0.17 0.05 -0.11 -0.14 0.00 0.12 0.26 18 1 0.16 -0.07 -0.10 0.10 0.05 0.02 -0.08 -0.22 -0.19 19 8 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.02 0.01 0.00 20 8 0.01 0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 21 8 -0.01 -0.04 0.04 0.01 0.06 -0.05 0.01 -0.03 0.05 22 1 0.01 0.06 -0.01 -0.07 -0.40 0.16 -0.05 -0.27 0.16 28 29 30 A A A Frequencies -- 1151.1356 1172.8073 1190.6936 Red. masses -- 1.6405 1.8804 2.2097 Frc consts -- 1.2808 1.5239 1.8458 IR Inten -- 38.0335 32.2890 48.3523 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.19 0.09 0.05 0.11 -0.02 0.06 0.17 -0.11 2 6 0.07 0.03 0.04 -0.05 -0.04 0.03 -0.06 -0.02 -0.01 3 1 -0.08 -0.18 0.22 0.13 0.03 -0.04 0.10 0.10 -0.12 4 1 -0.07 0.11 -0.24 0.08 -0.14 0.22 0.05 -0.10 0.17 5 6 -0.09 -0.05 -0.09 0.11 0.08 -0.10 0.11 0.05 0.04 6 6 -0.07 -0.02 -0.02 0.02 -0.02 0.04 -0.07 -0.09 -0.04 7 1 -0.23 0.01 -0.01 -0.33 -0.03 -0.02 0.04 -0.06 0.00 8 1 0.40 -0.11 0.00 0.46 0.06 -0.02 -0.49 -0.07 -0.04 9 6 0.06 0.07 -0.05 -0.13 0.05 -0.02 0.13 0.18 -0.04 10 1 0.34 0.30 -0.19 -0.14 0.25 -0.14 0.29 0.18 -0.04 11 6 -0.03 -0.02 0.02 0.06 -0.03 -0.04 -0.07 -0.07 0.02 12 1 0.14 -0.07 0.00 -0.05 0.04 0.00 0.31 -0.09 0.06 13 1 -0.08 0.12 -0.05 0.10 -0.12 0.05 -0.23 0.28 -0.04 14 1 0.05 0.09 -0.05 0.11 -0.16 0.04 0.23 0.08 -0.07 15 6 0.03 0.03 0.03 -0.06 -0.05 0.05 -0.05 -0.02 -0.01 16 1 -0.03 -0.05 -0.02 0.09 0.24 0.04 0.03 0.11 0.06 17 1 -0.04 0.11 0.13 0.02 -0.15 -0.27 0.05 -0.12 -0.12 18 1 -0.08 0.03 0.05 0.15 0.20 0.15 0.12 -0.01 -0.04 19 8 0.01 0.00 0.02 -0.03 -0.03 -0.01 0.00 -0.02 -0.02 20 8 0.00 0.00 -0.01 0.01 0.03 0.03 0.00 0.01 0.02 21 8 -0.02 -0.06 0.05 0.01 -0.03 0.02 -0.02 -0.03 0.05 22 1 0.07 0.37 -0.15 0.04 0.24 -0.10 -0.03 -0.16 0.12 31 32 33 A A A Frequencies -- 1277.3707 1281.7065 1310.0557 Red. masses -- 8.6116 2.5749 2.1277 Frc consts -- 8.2788 2.4922 2.1515 IR Inten -- 4.6570 10.7793 10.3149 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.04 0.17 0.06 -0.11 0.36 0.08 0.06 0.09 2 6 0.00 -0.06 -0.03 0.05 -0.08 0.01 0.02 -0.04 -0.05 3 1 -0.05 0.11 -0.15 -0.12 0.02 -0.04 -0.11 0.15 -0.18 4 1 -0.03 0.04 0.18 -0.06 0.09 0.20 -0.11 0.14 0.05 5 6 0.00 0.15 0.07 -0.18 0.25 -0.09 -0.05 0.10 0.19 6 6 0.06 -0.05 -0.03 0.04 -0.07 0.04 0.00 -0.03 -0.09 7 1 -0.33 0.07 0.03 0.36 -0.18 -0.03 0.15 0.12 0.08 8 1 0.02 -0.08 -0.01 0.03 0.03 -0.03 0.10 -0.20 0.02 9 6 -0.01 0.04 0.02 0.03 0.02 -0.06 -0.02 -0.01 0.14 10 1 -0.09 0.22 -0.07 -0.06 -0.14 0.03 0.11 0.36 -0.07 11 6 -0.01 -0.03 -0.03 -0.02 0.00 0.02 0.01 -0.01 -0.06 12 1 0.03 0.05 0.04 0.07 -0.06 -0.02 -0.05 0.15 0.07 13 1 -0.05 0.04 0.04 -0.03 0.03 -0.06 -0.02 -0.01 0.16 14 1 0.13 -0.08 0.00 0.00 0.06 -0.02 0.08 -0.13 0.02 15 6 -0.03 -0.07 0.00 0.07 -0.09 0.04 0.02 -0.01 -0.04 16 1 0.00 0.01 -0.18 0.02 -0.06 -0.38 -0.05 -0.13 -0.14 17 1 -0.02 -0.12 -0.29 -0.19 0.15 -0.18 0.01 -0.02 -0.10 18 1 0.04 -0.02 0.00 -0.13 0.17 0.23 -0.06 -0.16 -0.12 19 8 0.08 0.32 0.36 0.01 -0.03 -0.03 0.01 -0.03 -0.06 20 8 -0.07 -0.32 -0.35 0.00 0.02 0.02 0.00 0.02 0.04 21 8 0.00 -0.02 0.01 0.00 0.02 0.01 0.00 -0.04 -0.02 22 1 0.03 0.13 -0.06 -0.05 -0.28 0.15 0.11 0.53 -0.28 34 35 36 A A A Frequencies -- 1334.8365 1357.1619 1406.5017 Red. masses -- 1.3284 1.4366 1.5023 Frc consts -- 1.3945 1.5590 1.7511 IR Inten -- 2.8370 5.3331 12.1374 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.07 0.00 -0.08 -0.09 0.08 0.00 -0.01 -0.11 2 6 -0.02 -0.01 -0.01 -0.02 0.03 0.01 0.02 -0.01 0.03 3 1 0.04 0.02 -0.04 0.08 -0.15 0.14 -0.06 0.09 -0.04 4 1 0.00 0.00 0.04 0.14 -0.15 0.10 -0.06 0.04 -0.11 5 6 0.04 0.03 0.04 0.03 -0.01 -0.13 -0.04 0.00 -0.03 6 6 -0.09 0.00 -0.03 -0.06 0.01 0.00 0.14 -0.02 -0.02 7 1 0.33 0.00 0.03 0.70 -0.07 0.02 -0.28 0.05 -0.01 8 1 0.43 -0.09 0.01 -0.31 0.07 -0.03 -0.56 0.03 -0.02 9 6 -0.08 -0.01 -0.05 0.00 -0.03 0.10 -0.13 0.02 0.01 10 1 0.65 -0.27 0.08 0.14 0.11 0.02 0.63 -0.01 0.01 11 6 0.02 0.04 0.06 0.01 0.01 -0.03 0.01 0.03 0.01 12 1 0.01 -0.14 -0.10 -0.01 0.08 0.04 0.06 -0.13 -0.10 13 1 0.13 -0.14 -0.10 0.00 -0.03 0.14 0.08 -0.11 0.01 14 1 -0.11 0.05 0.04 -0.04 -0.05 0.02 -0.01 -0.11 0.09 15 6 -0.02 0.01 0.00 -0.01 -0.02 0.02 0.01 -0.02 -0.01 16 1 -0.05 -0.05 -0.05 0.07 0.13 0.06 0.03 0.03 0.05 17 1 0.08 -0.10 -0.08 -0.06 0.05 0.06 -0.06 0.07 0.10 18 1 0.07 -0.07 -0.07 0.04 0.13 0.10 -0.03 0.11 0.08 19 8 0.01 0.01 0.01 0.00 0.01 0.03 -0.01 0.00 0.00 20 8 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 -0.02 -0.02 0.01 -0.01 0.00 22 1 -0.02 -0.12 0.06 0.05 0.30 -0.16 0.01 0.07 -0.03 37 38 39 A A A Frequencies -- 1410.6598 1416.2416 1427.3779 Red. masses -- 1.3675 1.2542 1.2576 Frc consts -- 1.6033 1.4822 1.5097 IR Inten -- 23.7094 8.2530 38.7221 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.19 0.43 0.01 0.02 -0.02 0.10 0.15 -0.13 2 6 -0.01 0.07 -0.13 0.00 0.00 0.00 0.00 -0.04 0.03 3 1 -0.03 -0.39 0.25 0.00 0.01 -0.01 -0.01 0.11 -0.09 4 1 0.25 -0.10 0.49 -0.02 0.01 -0.01 -0.15 0.12 -0.11 5 6 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.02 0.03 6 6 0.02 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.02 0.00 7 1 -0.18 0.03 -0.01 -0.02 0.03 0.03 0.03 0.07 0.09 8 1 0.03 -0.06 0.02 0.05 0.04 -0.02 0.16 0.08 -0.06 9 6 -0.02 0.00 -0.02 0.04 0.01 0.01 0.01 0.04 0.00 10 1 0.08 0.03 -0.03 -0.18 -0.21 0.14 -0.07 -0.34 0.22 11 6 0.00 0.01 0.01 -0.11 0.09 -0.01 0.02 -0.03 0.01 12 1 0.01 -0.04 -0.03 0.51 -0.18 -0.12 -0.09 0.08 0.08 13 1 0.02 -0.02 -0.04 0.19 -0.50 0.02 -0.03 0.10 -0.03 14 1 0.03 -0.02 0.02 0.41 -0.23 0.17 -0.07 0.12 -0.08 15 6 0.00 -0.03 -0.07 0.00 0.00 -0.01 0.00 -0.07 -0.09 16 1 0.07 0.06 0.18 0.01 0.01 0.03 0.17 0.20 0.31 17 1 -0.03 0.04 0.24 -0.01 0.01 0.02 -0.13 0.13 0.41 18 1 0.00 0.19 0.08 -0.01 0.02 0.01 0.01 0.37 0.19 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.02 22 1 -0.01 -0.06 0.03 0.02 0.15 -0.09 0.03 0.16 -0.10 40 41 42 A A A Frequencies -- 1430.5228 1482.8823 1491.7057 Red. masses -- 1.2482 1.0798 1.0445 Frc consts -- 1.5050 1.3990 1.3694 IR Inten -- 19.4824 0.2356 1.2558 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.07 -0.10 -0.12 -0.19 -0.10 -0.15 -0.22 -0.30 2 6 0.00 -0.02 0.03 0.01 0.01 0.01 0.03 0.01 0.01 3 1 0.02 0.12 -0.09 -0.15 0.08 -0.04 -0.43 0.09 -0.02 4 1 -0.08 0.04 -0.13 0.12 -0.11 0.04 0.08 -0.02 0.18 5 6 0.00 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 -0.03 0.02 -0.01 -0.01 -0.07 -0.01 0.00 0.00 0.00 7 1 0.13 -0.03 -0.03 0.02 0.42 0.43 -0.01 -0.02 -0.02 8 1 0.10 -0.07 0.03 0.07 0.51 -0.33 0.01 -0.03 0.02 9 6 0.02 -0.10 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 10 1 0.05 0.58 -0.40 -0.02 0.05 -0.03 -0.01 -0.01 0.01 11 6 -0.02 0.04 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 12 1 0.05 -0.09 -0.10 -0.07 -0.15 -0.15 0.04 0.06 0.07 13 1 0.02 -0.07 0.01 -0.06 0.13 -0.01 0.02 -0.05 0.01 14 1 0.06 -0.15 0.09 -0.06 -0.17 0.11 0.02 0.07 -0.05 15 6 -0.01 -0.04 -0.05 0.01 0.01 0.00 -0.04 -0.01 0.01 16 1 0.11 0.16 0.15 -0.03 -0.07 0.05 0.01 0.16 -0.41 17 1 -0.10 0.10 0.23 0.03 -0.03 -0.06 0.04 -0.03 0.31 18 1 0.03 0.18 0.08 -0.08 0.00 0.01 0.53 0.01 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.06 -0.33 0.20 -0.02 -0.03 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1492.8348 1499.5109 1503.2881 Red. masses -- 1.0572 1.0602 1.0533 Frc consts -- 1.3881 1.4046 1.4025 IR Inten -- 1.3130 6.0052 6.1675 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.36 -0.03 0.00 -0.01 -0.01 -0.06 -0.09 0.02 2 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 3 1 -0.07 -0.27 0.19 -0.02 0.00 0.00 0.03 0.06 -0.05 4 1 -0.29 0.38 0.22 0.00 0.00 0.01 0.07 -0.09 -0.06 5 6 -0.01 -0.01 -0.04 0.00 0.01 -0.01 0.00 0.00 0.02 6 6 0.00 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 7 1 0.03 0.03 0.04 0.00 0.13 0.13 -0.07 -0.03 -0.04 8 1 -0.05 0.07 -0.04 0.00 0.16 -0.10 0.07 -0.05 0.03 9 6 0.01 0.00 0.00 -0.03 -0.03 -0.01 0.01 0.01 -0.03 10 1 -0.04 0.04 -0.02 0.09 0.09 -0.09 0.01 -0.08 0.01 11 6 0.01 0.01 -0.01 -0.02 -0.03 -0.01 0.02 0.01 -0.04 12 1 0.05 -0.09 -0.09 0.25 0.39 0.39 0.40 -0.02 0.02 13 1 -0.05 0.08 0.16 0.11 -0.32 0.13 -0.09 0.04 0.67 14 1 -0.15 -0.15 0.09 0.06 0.43 -0.27 -0.53 -0.12 0.05 15 6 -0.02 0.03 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 16 1 -0.15 -0.24 -0.06 -0.09 -0.20 0.11 0.04 0.07 0.01 17 1 0.27 -0.25 0.14 0.15 -0.14 -0.01 -0.07 0.07 -0.02 18 1 0.17 0.16 0.05 -0.08 0.11 0.08 -0.03 -0.04 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 22 1 0.00 -0.02 0.01 -0.02 -0.10 0.06 -0.02 -0.04 0.02 46 47 48 A A A Frequencies -- 1511.5717 1521.3181 3041.4003 Red. masses -- 1.0595 1.0607 1.0400 Frc consts -- 1.4262 1.4463 5.6678 IR Inten -- 9.3260 8.3140 10.1640 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.21 0.11 0.10 0.14 0.39 0.00 0.00 0.00 2 6 -0.01 0.01 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 3 1 0.16 0.20 -0.15 0.51 -0.06 -0.02 0.00 0.00 0.00 4 1 0.17 -0.27 -0.24 -0.02 -0.07 -0.29 0.00 0.00 0.00 5 6 -0.02 0.04 0.00 -0.04 -0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 7 1 0.01 -0.10 -0.10 -0.04 0.16 0.15 -0.01 -0.10 0.11 8 1 0.00 -0.12 0.07 -0.01 0.17 -0.12 0.00 -0.07 -0.13 9 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.06 -0.01 0.02 0.01 0.01 -0.01 0.00 -0.03 -0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 -0.02 12 1 -0.05 -0.08 -0.08 0.02 0.03 0.03 0.06 0.30 -0.36 13 1 -0.03 0.07 -0.03 0.01 -0.03 0.00 -0.37 -0.20 -0.05 14 1 0.00 -0.10 0.06 0.01 0.04 -0.02 0.01 0.37 0.64 15 6 -0.01 0.02 -0.03 -0.02 -0.01 0.02 0.00 0.00 0.00 16 1 -0.19 -0.37 0.04 0.03 0.17 -0.35 0.01 0.00 0.00 17 1 0.36 -0.33 0.20 -0.04 0.05 0.20 -0.01 0.00 0.00 18 1 0.11 0.31 0.15 0.38 -0.07 -0.12 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.04 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3048.9298 3059.0713 3063.8679 Red. masses -- 1.0594 1.0360 1.0369 Frc consts -- 5.8023 5.7119 5.7349 IR Inten -- 15.7898 12.1381 10.1749 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.02 0.01 -0.20 0.12 0.02 0.55 -0.34 -0.06 2 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.02 -0.04 3 1 0.00 -0.03 -0.03 -0.01 -0.12 -0.14 0.03 0.33 0.40 4 1 0.02 0.02 0.00 0.12 0.10 -0.02 -0.33 -0.27 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.06 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.06 0.42 -0.47 0.00 0.04 -0.04 0.01 0.04 -0.05 8 1 0.02 0.35 0.63 0.00 0.03 0.05 0.00 0.03 0.06 9 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.06 -0.11 0.00 0.02 0.04 0.00 0.01 0.01 11 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.05 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 -0.08 -0.04 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.00 0.09 0.15 0.00 0.00 0.00 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.01 0.02 16 1 -0.05 0.03 0.00 0.47 -0.24 -0.04 0.16 -0.08 -0.02 17 1 0.04 0.04 -0.01 -0.34 -0.33 0.05 -0.12 -0.11 0.02 18 1 0.01 -0.04 0.06 -0.11 0.33 -0.50 -0.04 0.12 -0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3079.1115 3098.4719 3119.8170 Red. masses -- 1.0861 1.1012 1.0983 Frc consts -- 6.0667 6.2290 6.2983 IR Inten -- 8.8774 10.2476 42.2170 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.01 -0.02 4 1 0.00 0.00 0.00 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 -0.01 0.03 0.00 0.01 -0.08 0.00 0.00 -0.02 7 1 0.03 0.24 -0.26 -0.06 -0.44 0.46 -0.02 -0.12 0.13 8 1 0.00 -0.09 -0.15 0.02 0.31 0.53 0.01 0.09 0.15 9 6 0.00 -0.04 -0.06 0.00 -0.01 -0.02 0.00 -0.01 -0.03 10 1 0.03 0.44 0.76 0.01 0.15 0.26 0.01 0.16 0.28 11 6 0.01 0.00 0.02 0.01 0.00 0.03 -0.02 0.00 -0.08 12 1 0.03 0.10 -0.12 0.04 0.16 -0.18 -0.08 -0.41 0.46 13 1 -0.13 -0.07 -0.01 -0.11 -0.06 0.00 0.28 0.14 0.02 14 1 0.00 -0.04 -0.07 0.00 -0.11 -0.18 0.00 0.30 0.50 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 0.02 0.00 -0.03 0.01 0.00 -0.03 0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 18 1 0.01 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 55 56 57 A A A Frequencies -- 3137.1558 3140.8270 3141.4410 Red. masses -- 1.1030 1.1027 1.1019 Frc consts -- 6.3959 6.4090 6.4068 IR Inten -- 15.3970 18.5534 16.6307 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.08 0.01 0.07 -0.04 -0.01 0.56 -0.34 -0.05 2 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.05 0.05 3 1 0.02 0.10 0.13 -0.01 -0.05 -0.07 -0.06 -0.40 -0.50 4 1 -0.04 -0.04 0.01 0.02 0.02 0.00 0.16 0.16 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.02 0.00 0.02 -0.02 0.00 0.01 -0.01 8 1 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.00 0.02 0.03 0.00 -0.01 -0.03 11 6 0.00 0.00 0.00 -0.06 -0.06 0.02 0.01 0.01 0.00 12 1 0.00 0.00 -0.01 0.06 0.35 -0.41 -0.01 -0.04 0.04 13 1 0.03 0.02 0.00 0.73 0.36 0.09 -0.10 -0.05 -0.01 14 1 0.00 0.01 0.01 -0.01 0.05 0.11 0.00 -0.01 -0.02 15 6 -0.05 0.06 -0.04 0.00 0.00 0.00 0.00 0.02 -0.01 16 1 0.59 -0.29 -0.07 -0.02 0.01 0.00 0.08 -0.03 -0.01 17 1 -0.12 -0.09 0.01 -0.03 -0.03 0.00 -0.13 -0.12 0.01 18 1 0.12 -0.36 0.57 0.00 0.00 0.01 0.04 -0.11 0.17 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3147.6198 3163.5312 3871.9606 Red. masses -- 1.1021 1.1019 1.0660 Frc consts -- 6.4332 6.4976 9.4161 IR Inten -- 12.5319 3.5232 21.4533 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.05 -0.01 0.15 -0.11 -0.02 0.00 0.00 0.00 2 6 0.00 0.02 0.01 -0.07 -0.06 -0.02 0.00 0.00 0.00 3 1 -0.01 -0.10 -0.13 0.02 0.28 0.37 0.00 0.00 0.00 4 1 -0.04 -0.03 0.01 0.65 0.54 -0.14 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 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 0.00 0.02 0.04 0.00 0.00 0.01 0.00 -0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.08 -0.04 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.41 -0.22 -0.04 0.04 -0.02 0.00 0.00 0.00 0.00 17 1 0.58 0.58 -0.08 0.07 0.07 -0.01 0.00 0.00 0.00 18 1 -0.06 0.12 -0.19 0.00 0.01 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.42 -0.90 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 732.822001792.262661962.27451 X 0.99822 -0.05944 0.00432 Y 0.05943 0.99823 0.00318 Z -0.00450 -0.00292 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11819 0.04833 0.04414 Rotational constants (GHZ): 2.46273 1.00696 0.91972 Zero-point vibrational energy 499432.2 (Joules/Mol) 119.36715 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.77 159.84 168.88 263.93 325.09 (Kelvin) 346.06 357.15 401.67 433.94 452.16 487.85 532.52 567.41 657.86 696.25 738.17 859.28 1105.35 1183.52 1270.79 1299.28 1374.23 1382.68 1457.42 1473.45 1536.83 1582.44 1656.23 1687.41 1713.14 1837.85 1844.09 1884.88 1920.53 1952.65 2023.64 2029.62 2037.65 2053.68 2058.20 2133.53 2146.23 2147.85 2157.46 2162.89 2174.81 2188.83 4375.89 4386.72 4401.32 4408.22 4430.15 4458.00 4488.72 4513.66 4518.94 4519.83 4528.72 4551.61 5570.88 Zero-point correction= 0.190224 (Hartree/Particle) Thermal correction to Energy= 0.201249 Thermal correction to Enthalpy= 0.202193 Thermal correction to Gibbs Free Energy= 0.153507 Sum of electronic and zero-point Energies= -461.860290 Sum of electronic and thermal Energies= -461.849265 Sum of electronic and thermal Enthalpies= -461.848321 Sum of electronic and thermal Free Energies= -461.897007 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.286 40.460 102.469 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.334 Vibrational 124.508 34.499 31.187 Vibration 1 0.594 1.981 5.252 Vibration 2 0.607 1.940 3.250 Vibration 3 0.608 1.935 3.143 Vibration 4 0.631 1.862 2.293 Vibration 5 0.650 1.802 1.911 Vibration 6 0.658 1.778 1.799 Vibration 7 0.662 1.766 1.743 Vibration 8 0.679 1.712 1.539 Vibration 9 0.694 1.671 1.408 Vibration 10 0.702 1.646 1.340 Vibration 11 0.719 1.597 1.217 Vibration 12 0.742 1.534 1.079 Vibration 13 0.761 1.482 0.984 Vibration 14 0.815 1.345 0.774 Vibration 15 0.840 1.286 0.700 Vibration 16 0.868 1.221 0.626 Vibration 17 0.955 1.038 0.454 Q Log10(Q) Ln(Q) Total Bot 0.246615D-70 -70.607980 -162.580882 Total V=0 0.773830D+17 16.888646 38.887544 Vib (Bot) 0.355556D-84 -84.449092 -194.451221 Vib (Bot) 1 0.515333D+01 0.712088 1.639643 Vib (Bot) 2 0.184315D+01 0.265561 0.611478 Vib (Bot) 3 0.174211D+01 0.241076 0.555098 Vib (Bot) 4 0.109360D+01 0.038857 0.089471 Vib (Bot) 5 0.873224D+00 -0.058874 -0.135563 Vib (Bot) 6 0.815024D+00 -0.088830 -0.204538 Vib (Bot) 7 0.786908D+00 -0.104076 -0.239644 Vib (Bot) 8 0.688988D+00 -0.161788 -0.372532 Vib (Bot) 9 0.629974D+00 -0.200677 -0.462076 Vib (Bot) 10 0.600204D+00 -0.221701 -0.510486 Vib (Bot) 11 0.547950D+00 -0.261259 -0.601570 Vib (Bot) 12 0.491851D+00 -0.308167 -0.709580 Vib (Bot) 13 0.453805D+00 -0.343130 -0.790087 Vib (Bot) 14 0.372841D+00 -0.428476 -0.986602 Vib (Bot) 15 0.344442D+00 -0.462884 -1.065829 Vib (Bot) 16 0.316615D+00 -0.499469 -1.150070 Vib (Bot) 17 0.250734D+00 -0.600788 -1.383365 Vib (V=0) 0.111566D+04 3.047533 7.017205 Vib (V=0) 1 0.567753D+01 0.754160 1.736516 Vib (V=0) 2 0.240977D+01 0.381975 0.879530 Vib (V=0) 3 0.231244D+01 0.364071 0.838305 Vib (V=0) 4 0.170248D+01 0.231081 0.532084 Vib (V=0) 5 0.150624D+01 0.177894 0.409617 Vib (V=0) 6 0.145617D+01 0.163212 0.375811 Vib (V=0) 7 0.143232D+01 0.156041 0.359297 Vib (V=0) 8 0.135130D+01 0.130750 0.301064 Vib (V=0) 9 0.130428D+01 0.115371 0.265652 Vib (V=0) 10 0.128118D+01 0.107611 0.247783 Vib (V=0) 11 0.124179D+01 0.094048 0.216552 Vib (V=0) 12 0.120137D+01 0.079676 0.183461 Vib (V=0) 13 0.117523D+01 0.070124 0.161466 Vib (V=0) 14 0.112371D+01 0.050653 0.116633 Vib (V=0) 15 0.110716D+01 0.044209 0.101796 Vib (V=0) 16 0.109181D+01 0.038149 0.087841 Vib (V=0) 17 0.105935D+01 0.025038 0.057651 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.574680D+06 5.759426 13.261569 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003974 0.000003460 0.000000144 2 6 0.000000951 -0.000002950 -0.000007416 3 1 0.000000957 -0.000004055 0.000003489 4 1 -0.000001191 0.000005336 0.000003498 5 6 -0.000025297 0.000018998 0.000000300 6 6 0.000001443 -0.000001486 0.000002841 7 1 -0.000000501 -0.000002544 -0.000002224 8 1 0.000001213 -0.000003106 0.000003935 9 6 -0.000001192 0.000022321 0.000008130 10 1 -0.000000823 0.000005738 -0.000004695 11 6 0.000000192 -0.000002112 0.000004205 12 1 0.000001194 -0.000000109 -0.000002649 13 1 -0.000005941 0.000003671 0.000000411 14 1 -0.000002359 -0.000002149 0.000004745 15 6 0.000001660 -0.000012348 0.000006319 16 1 0.000005490 -0.000000084 -0.000001236 17 1 -0.000005195 0.000001643 0.000002799 18 1 -0.000001354 -0.000002038 -0.000004040 19 8 0.000025115 -0.000026083 0.000005452 20 8 -0.000001865 0.000010790 -0.000010991 21 8 0.000002776 -0.000006632 -0.000025468 22 1 0.000000755 -0.000006263 0.000012452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026083 RMS 0.000008450 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027795 RMS 0.000004800 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 --- 0.00157 0.00197 0.00285 0.00328 0.00343 Eigenvalues --- 0.00477 0.00710 0.03431 0.03744 0.04059 Eigenvalues --- 0.04259 0.04417 0.04483 0.04507 0.04592 Eigenvalues --- 0.04614 0.04693 0.05568 0.06696 0.06983 Eigenvalues --- 0.07108 0.07644 0.10916 0.12315 0.12354 Eigenvalues --- 0.12658 0.13335 0.13390 0.13805 0.14402 Eigenvalues --- 0.14634 0.14986 0.16355 0.17916 0.18833 Eigenvalues --- 0.19645 0.20425 0.21686 0.23627 0.27269 Eigenvalues --- 0.29242 0.29561 0.31322 0.32994 0.33274 Eigenvalues --- 0.33590 0.33722 0.34084 0.34192 0.34246 Eigenvalues --- 0.34350 0.34438 0.34723 0.34884 0.35031 Eigenvalues --- 0.35717 0.36807 0.37635 0.53331 0.53988 Angle between quadratic step and forces= 72.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012894 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05968 0.00000 0.00000 0.00001 0.00001 2.05970 R2 2.05716 0.00001 0.00000 0.00002 0.00002 2.05718 R3 2.05457 0.00001 0.00000 0.00002 0.00002 2.05459 R4 2.86755 0.00000 0.00000 -0.00001 -0.00001 2.86755 R5 2.89266 0.00000 0.00000 -0.00001 -0.00001 2.89264 R6 2.86685 -0.00001 0.00000 -0.00004 -0.00004 2.86681 R7 2.80656 0.00003 0.00000 0.00016 0.00016 2.80672 R8 2.06447 0.00000 0.00000 0.00001 0.00001 2.06448 R9 2.06541 0.00000 0.00000 0.00001 0.00001 2.06542 R10 2.88674 0.00001 0.00000 0.00004 0.00004 2.88677 R11 2.06153 0.00001 0.00000 0.00002 0.00002 2.06155 R12 2.87485 0.00001 0.00000 0.00003 0.00003 2.87488 R13 2.68487 -0.00002 0.00000 -0.00007 -0.00007 2.68480 R14 2.05994 0.00000 0.00000 0.00001 0.00001 2.05995 R15 2.05743 0.00001 0.00000 0.00002 0.00002 2.05745 R16 2.06532 0.00001 0.00000 0.00001 0.00001 2.06533 R17 2.05824 0.00001 0.00000 0.00001 0.00001 2.05825 R18 2.05708 0.00001 0.00000 0.00002 0.00002 2.05709 R19 2.05990 0.00000 0.00000 0.00001 0.00001 2.05991 R20 2.45202 -0.00002 0.00000 -0.00004 -0.00004 2.45197 R21 1.81244 0.00001 0.00000 0.00003 0.00003 1.81246 A1 1.89709 0.00000 0.00000 0.00000 0.00000 1.89709 A2 1.90418 0.00000 0.00000 -0.00003 -0.00003 1.90415 A3 1.92301 0.00000 0.00000 0.00002 0.00002 1.92302 A4 1.90365 0.00000 0.00000 -0.00001 -0.00001 1.90364 A5 1.92736 0.00000 0.00000 -0.00002 -0.00002 1.92734 A6 1.90828 0.00001 0.00000 0.00004 0.00004 1.90832 A7 1.99273 0.00000 0.00000 0.00004 0.00004 1.99276 A8 1.95419 0.00000 0.00000 0.00003 0.00003 1.95423 A9 1.87785 0.00000 0.00000 -0.00004 -0.00004 1.87781 A10 1.97297 -0.00001 0.00000 -0.00001 -0.00001 1.97296 A11 1.85767 0.00000 0.00000 -0.00001 -0.00001 1.85767 A12 1.79133 0.00000 0.00000 -0.00002 -0.00002 1.79131 A13 1.87478 0.00000 0.00000 0.00000 0.00000 1.87477 A14 1.89879 0.00000 0.00000 0.00002 0.00002 1.89881 A15 2.03604 -0.00001 0.00000 -0.00004 -0.00004 2.03599 A16 1.85988 0.00000 0.00000 0.00000 0.00000 1.85988 A17 1.87740 0.00000 0.00000 0.00001 0.00001 1.87741 A18 1.90896 0.00000 0.00000 0.00002 0.00002 1.90897 A19 1.90718 0.00000 0.00000 0.00002 0.00002 1.90720 A20 1.93322 0.00000 0.00000 -0.00002 -0.00002 1.93320 A21 1.96980 0.00000 0.00000 -0.00001 -0.00001 1.96979 A22 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A23 1.81847 0.00000 0.00000 0.00001 0.00001 1.81848 A24 1.93543 0.00000 0.00000 0.00001 0.00001 1.93543 A25 1.93946 0.00000 0.00000 -0.00003 -0.00003 1.93944 A26 1.92179 0.00000 0.00000 0.00000 0.00000 1.92179 A27 1.92925 0.00000 0.00000 0.00002 0.00002 1.92927 A28 1.89708 0.00000 0.00000 0.00000 0.00000 1.89708 A29 1.88186 0.00000 0.00000 0.00001 0.00001 1.88187 A30 1.89318 0.00000 0.00000 -0.00001 -0.00001 1.89317 A31 1.92135 0.00000 0.00000 0.00000 0.00000 1.92135 A32 1.91554 -0.00001 0.00000 -0.00003 -0.00003 1.91550 A33 1.94212 0.00000 0.00000 0.00002 0.00002 1.94214 A34 1.88880 0.00000 0.00000 0.00001 0.00001 1.88881 A35 1.89557 0.00000 0.00000 0.00000 0.00000 1.89557 A36 1.89947 0.00000 0.00000 -0.00001 -0.00001 1.89946 A37 1.97761 0.00000 0.00000 0.00000 0.00000 1.97760 A38 1.89331 0.00000 0.00000 0.00000 0.00000 1.89330 D1 3.05168 0.00000 0.00000 0.00010 0.00010 3.05178 D2 -0.96140 0.00000 0.00000 0.00015 0.00015 -0.96125 D3 0.99418 0.00000 0.00000 0.00011 0.00011 0.99429 D4 0.95576 0.00000 0.00000 0.00010 0.00010 0.95586 D5 -3.05731 0.00000 0.00000 0.00015 0.00015 -3.05717 D6 -1.10174 0.00000 0.00000 0.00012 0.00012 -1.10162 D7 -1.13890 0.00000 0.00000 0.00010 0.00010 -1.13880 D8 1.13122 0.00000 0.00000 0.00015 0.00015 1.13136 D9 3.08679 0.00000 0.00000 0.00011 0.00011 3.08690 D10 -2.81118 0.00000 0.00000 0.00001 0.00001 -2.81117 D11 -0.80435 0.00000 0.00000 0.00002 0.00002 -0.80433 D12 1.36437 0.00000 0.00000 0.00003 0.00003 1.36440 D13 1.21123 0.00000 0.00000 -0.00006 -0.00006 1.21117 D14 -3.06513 0.00000 0.00000 -0.00004 -0.00004 -3.06517 D15 -0.89641 0.00000 0.00000 -0.00004 -0.00004 -0.89644 D16 -0.74217 0.00000 0.00000 -0.00002 -0.00002 -0.74219 D17 1.26466 0.00000 0.00000 -0.00001 -0.00001 1.26465 D18 -2.84981 0.00000 0.00000 0.00000 0.00000 -2.84981 D19 1.05540 0.00000 0.00000 0.00005 0.00005 1.05545 D20 -1.02179 0.00000 0.00000 0.00006 0.00006 -1.02174 D21 -3.12530 0.00000 0.00000 0.00007 0.00007 -3.12523 D22 -2.94751 0.00000 0.00000 0.00012 0.00012 -2.94739 D23 1.25848 0.00000 0.00000 0.00013 0.00013 1.25861 D24 -0.84503 0.00000 0.00000 0.00014 0.00014 -0.84489 D25 -0.95373 0.00000 0.00000 0.00010 0.00010 -0.95364 D26 -3.03092 0.00000 0.00000 0.00010 0.00010 -3.03083 D27 1.14875 0.00000 0.00000 0.00012 0.00012 1.14887 D28 1.07664 0.00000 0.00000 -0.00008 -0.00008 1.07656 D29 -1.06634 0.00000 0.00000 -0.00010 -0.00010 -1.06643 D30 3.14042 0.00000 0.00000 -0.00007 -0.00007 3.14035 D31 0.99115 0.00000 0.00000 -0.00015 -0.00015 0.99100 D32 3.07797 0.00000 0.00000 -0.00015 -0.00015 3.07782 D33 -1.02333 0.00000 0.00000 -0.00017 -0.00017 -1.02350 D34 -1.11509 0.00000 0.00000 -0.00012 -0.00012 -1.11522 D35 0.97173 0.00000 0.00000 -0.00013 -0.00013 0.97160 D36 -3.12957 0.00000 0.00000 -0.00015 -0.00015 -3.12972 D37 -3.12851 0.00000 0.00000 -0.00014 -0.00014 -3.12864 D38 -1.04168 0.00000 0.00000 -0.00014 -0.00014 -1.04183 D39 1.14020 0.00000 0.00000 -0.00016 -0.00016 1.14004 D40 -1.04171 0.00000 0.00000 -0.00007 -0.00007 -1.04177 D41 3.13855 0.00000 0.00000 -0.00005 -0.00005 3.13850 D42 1.04706 0.00000 0.00000 -0.00006 -0.00006 1.04701 D43 1.05245 0.00000 0.00000 -0.00006 -0.00006 1.05239 D44 -1.05048 0.00000 0.00000 -0.00004 -0.00004 -1.05052 D45 3.14122 0.00000 0.00000 -0.00005 -0.00005 3.14118 D46 3.04029 0.00000 0.00000 -0.00004 -0.00004 3.04025 D47 0.93736 0.00000 0.00000 -0.00003 -0.00003 0.93733 D48 -1.15412 0.00000 0.00000 -0.00003 -0.00003 -1.15415 D49 -1.14317 0.00000 0.00000 0.00021 0.00021 -1.14295 D50 3.07301 0.00000 0.00000 0.00019 0.00019 3.07320 D51 1.03752 0.00000 0.00000 0.00018 0.00018 1.03770 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-6.218888D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5174 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5307 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5171 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4852 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R9 R(6,8) 1.093 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5276 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0909 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5213 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4208 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0929 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0892 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0886 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0901 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2976 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9591 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6951 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.1012 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1801 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0709 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4298 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.3366 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.1748 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.9671 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.593 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.0427 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.4369 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.6359 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.4168 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.7927 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.6562 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.5634 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.5672 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3751 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.2733 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.7656 -DE/DX = 0.0 ! ! A21 A(6,9,21) 112.8612 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.5715 -DE/DX = 0.0 ! ! A23 A(10,9,21) 104.1906 -DE/DX = 0.0 ! ! A24 A(11,9,21) 110.8917 -DE/DX = 0.0 ! ! A25 A(9,11,12) 111.123 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.1105 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.5379 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6945 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.8225 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.4713 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.0851 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.7522 -DE/DX = 0.0 ! ! A33 A(5,15,18) 111.2753 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.2203 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6083 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8316 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.3086 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.4784 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 174.8483 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -55.0839 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 56.9622 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 54.7609 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -175.1712 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -63.1252 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -65.254 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 64.8139 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 176.86 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -161.0687 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -46.0859 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 78.1726 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 69.3983 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -175.6189 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -51.3604 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -42.5232 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 72.4596 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -163.2819 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 60.4698 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -58.5445 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) -179.0667 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -168.88 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 72.1056 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -48.4166 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -54.6448 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -173.6592 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 65.8186 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 61.687 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -61.0966 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 179.9328 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 56.7888 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 176.3548 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -58.6325 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -63.8901 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 55.676 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -179.3114 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -179.2502 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -59.6841 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 65.3285 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -59.6853 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) 179.8256 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 59.9924 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 60.3012 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -60.1879 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 179.9788 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 174.196 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 53.7069 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -66.1264 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -65.4988 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 176.0702 -DE/DX = 0.0 ! ! 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(THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 7 days 15 hours 7 minutes 10.3 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 12:06:02 2018.