Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8242807/Gau-5952.inp" -scrdir="/scratch/8242807/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 5957. 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 29-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=23-mhp-avtz-16ooh-p02.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 -1.50205 1.33205 -1.54579 6 -1.6845 1.39841 -0.46944 1 -1.25463 2.33033 -0.09224 1 -2.7664 1.42114 -0.30065 6 -1.06718 0.21163 0.26701 6 0.43345 0.01289 -0.09489 1 0.4927 -0.06488 -1.18551 6 1.11102 -1.19247 0.56384 1 0.47066 -2.07163 0.4191 1 1.17229 -1.01478 1.64473 6 2.51277 -1.48066 0.01104 1 3.18814 -0.63464 0.17074 1 2.48034 -1.68441 -1.06635 1 2.94337 -2.35923 0.50542 6 -1.34494 0.25644 1.76701 1 -0.77986 1.07746 2.21981 1 -1.05307 -0.67644 2.25747 1 -2.4111 0.42411 1.95099 8 -1.77845 -1.0312 -0.16987 8 -1.73887 -1.22957 -1.47544 8 1.07758 1.24558 0.29378 8 2.12317 1.55114 -0.67551 1 1.78841 2.39597 -1.0288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 estimate D2E/DX2 ! ! R2 R(2,3) 1.0934 estimate D2E/DX2 ! ! R3 R(2,4) 1.0952 estimate D2E/DX2 ! ! R4 R(2,5) 1.5271 estimate D2E/DX2 ! ! R5 R(5,6) 1.5564 estimate D2E/DX2 ! ! R6 R(5,15) 1.5262 estimate D2E/DX2 ! ! R7 R(5,19) 1.4971 estimate D2E/DX2 ! ! R8 R(6,7) 1.095 estimate D2E/DX2 ! ! R9 R(6,8) 1.5316 estimate D2E/DX2 ! ! R10 R(6,21) 1.4441 estimate D2E/DX2 ! ! R11 R(8,9) 1.0972 estimate D2E/DX2 ! ! R12 R(8,10) 1.0971 estimate D2E/DX2 ! ! R13 R(8,11) 1.5341 estimate D2E/DX2 ! ! R14 R(11,12) 1.0943 estimate D2E/DX2 ! ! R15 R(11,13) 1.097 estimate D2E/DX2 ! ! R16 R(11,14) 1.0962 estimate D2E/DX2 ! ! R17 R(15,16) 1.0947 estimate D2E/DX2 ! ! R18 R(15,17) 1.0936 estimate D2E/DX2 ! ! R19 R(15,18) 1.0948 estimate D2E/DX2 ! ! R20 R(19,20) 1.3211 estimate D2E/DX2 ! ! R21 R(21,22) 1.4581 estimate D2E/DX2 ! ! R22 R(22,23) 0.975 estimate D2E/DX2 ! ! A1 A(1,2,3) 109.0039 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.5253 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.1012 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5127 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.6991 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.9459 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.1399 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.1856 estimate D2E/DX2 ! ! A9 A(2,5,19) 108.2023 estimate D2E/DX2 ! ! A10 A(6,5,15) 114.0646 estimate D2E/DX2 ! ! A11 A(6,5,19) 106.512 estimate D2E/DX2 ! ! A12 A(15,5,19) 102.9864 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.0273 estimate D2E/DX2 ! ! A14 A(5,6,8) 115.2781 estimate D2E/DX2 ! ! A15 A(5,6,21) 104.98 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.3976 estimate D2E/DX2 ! ! A17 A(7,6,21) 107.7316 estimate D2E/DX2 ! ! A18 A(8,6,21) 111.0198 estimate D2E/DX2 ! ! A19 A(6,8,9) 108.4005 estimate D2E/DX2 ! ! A20 A(6,8,10) 108.7214 estimate D2E/DX2 ! ! A21 A(6,8,11) 113.395 estimate D2E/DX2 ! ! A22 A(9,8,10) 106.9977 estimate D2E/DX2 ! ! A23 A(9,8,11) 109.5852 estimate D2E/DX2 ! ! A24 A(10,8,11) 109.5357 estimate D2E/DX2 ! ! A25 A(8,11,12) 111.4764 estimate D2E/DX2 ! ! A26 A(8,11,13) 111.2093 estimate D2E/DX2 ! ! A27 A(8,11,14) 110.3014 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.7699 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.1429 estimate D2E/DX2 ! ! A30 A(13,11,14) 107.7994 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.5488 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.5411 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.2977 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.4505 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.56 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.371 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.5024 estimate D2E/DX2 ! ! A38 A(6,21,22) 108.6513 estimate D2E/DX2 ! ! A39 A(21,22,23) 100.151 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 51.9097 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.1982 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -65.2707 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -68.6806 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.2116 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 174.1391 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 172.064 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.0438 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 54.8837 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -54.5538 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -177.7653 estimate D2E/DX2 ! ! D12 D(2,5,6,21) 59.756 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 176.5309 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 53.3194 estimate D2E/DX2 ! ! D15 D(15,5,6,21) -69.1593 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 63.6336 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -59.5779 estimate D2E/DX2 ! ! D18 D(19,5,6,21) 177.9434 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -69.8165 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 170.1023 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 49.6201 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 59.0757 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -61.0055 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 178.5124 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 174.0638 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 53.9825 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -66.4996 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 57.1657 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -63.5823 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 176.0974 estimate D2E/DX2 ! ! D31 D(5,6,8,9) 48.8583 estimate D2E/DX2 ! ! D32 D(5,6,8,10) -67.1202 estimate D2E/DX2 ! ! D33 D(5,6,8,11) 170.7851 estimate D2E/DX2 ! ! D34 D(7,6,8,9) -72.5476 estimate D2E/DX2 ! ! D35 D(7,6,8,10) 171.4739 estimate D2E/DX2 ! ! D36 D(7,6,8,11) 49.3792 estimate D2E/DX2 ! ! D37 D(21,6,8,9) 168.0472 estimate D2E/DX2 ! ! D38 D(21,6,8,10) 52.0687 estimate D2E/DX2 ! ! D39 D(21,6,8,11) -70.026 estimate D2E/DX2 ! ! D40 D(5,6,21,22) -143.5815 estimate D2E/DX2 ! ! D41 D(7,6,21,22) -29.7653 estimate D2E/DX2 ! ! D42 D(8,6,21,22) 91.2233 estimate D2E/DX2 ! ! D43 D(6,8,11,12) 60.6952 estimate D2E/DX2 ! ! D44 D(6,8,11,13) -59.6011 estimate D2E/DX2 ! ! D45 D(6,8,11,14) -179.1504 estimate D2E/DX2 ! ! D46 D(9,8,11,12) -178.0409 estimate D2E/DX2 ! ! D47 D(9,8,11,13) 61.6628 estimate D2E/DX2 ! ! D48 D(9,8,11,14) -57.8865 estimate D2E/DX2 ! ! D49 D(10,8,11,12) -60.9451 estimate D2E/DX2 ! ! D50 D(10,8,11,13) 178.7586 estimate D2E/DX2 ! ! D51 D(10,8,11,14) 59.2093 estimate D2E/DX2 ! ! D52 D(6,21,22,23) 117.6349 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.502045 1.332054 -1.545787 2 6 0 -1.684500 1.398414 -0.469442 3 1 0 -1.254630 2.330328 -0.092235 4 1 0 -2.766401 1.421135 -0.300646 5 6 0 -1.067178 0.211627 0.267009 6 6 0 0.433454 0.012894 -0.094888 7 1 0 0.492696 -0.064877 -1.185512 8 6 0 1.111015 -1.192475 0.563837 9 1 0 0.470656 -2.071633 0.419098 10 1 0 1.172294 -1.014783 1.644726 11 6 0 2.512771 -1.480659 0.011041 12 1 0 3.188142 -0.634635 0.170743 13 1 0 2.480337 -1.684407 -1.066347 14 1 0 2.943371 -2.359229 0.505415 15 6 0 -1.344939 0.256437 1.767006 16 1 0 -0.779858 1.077464 2.219813 17 1 0 -1.053067 -0.676443 2.257468 18 1 0 -2.411103 0.424109 1.950992 19 8 0 -1.778449 -1.031203 -0.169874 20 8 0 -1.738874 -1.229573 -1.475439 21 8 0 1.077584 1.245578 0.293781 22 8 0 2.123172 1.551139 -0.675506 23 1 0 1.788405 2.395972 -1.028797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093715 0.000000 3 H 1.780612 1.093406 0.000000 4 H 1.776769 1.095225 1.776378 0.000000 5 C 2.175016 1.527059 2.157102 2.161597 0.000000 6 C 2.755258 2.558454 2.867078 3.502078 1.556393 7 H 2.461749 2.719220 3.159970 3.689571 2.149297 8 C 4.201410 3.949085 4.293815 4.755275 2.608474 9 H 4.397432 4.180362 4.755558 4.816222 2.757053 10 H 4.779028 4.295870 4.482941 5.023095 2.901279 11 C 5.143327 5.112437 5.359813 6.032182 3.968046 12 H 5.367699 5.318436 5.347746 6.317039 4.339721 13 H 5.018791 5.215932 5.569288 6.144831 4.237646 14 H 6.131454 6.040482 6.322368 6.895098 4.769763 15 C 3.486579 2.533991 2.786747 2.766272 1.526155 16 H 3.842670 2.855430 2.672198 3.227565 2.155382 17 H 4.324395 3.484218 3.821309 3.725492 2.179632 18 H 3.725347 2.708454 3.024215 2.488005 2.164967 19 O 2.748549 2.449818 3.402985 2.647095 1.497130 20 O 2.573513 2.814481 3.849759 3.076069 2.358889 21 O 3.169538 2.869665 2.600945 3.893634 2.381129 22 O 3.734647 3.816301 3.515236 4.905644 3.586218 23 H 3.496607 3.656374 3.184575 4.714527 3.821627 6 7 8 9 10 6 C 0.000000 7 H 1.094997 0.000000 8 C 1.531640 2.171179 0.000000 9 H 2.147282 2.569500 1.097236 0.000000 10 H 2.151339 3.061768 1.097110 1.763914 0.000000 11 C 2.562319 2.741693 1.534129 2.164716 2.163988 12 H 2.842210 3.070746 2.186359 3.084051 2.526021 13 H 2.830953 2.566670 2.185072 2.528895 3.083714 14 H 3.505284 3.758869 2.173075 2.490880 2.498455 15 C 2.586241 3.492493 3.094943 3.245482 2.822661 16 H 2.821928 3.810587 3.386780 3.837079 2.918753 17 H 2.866794 3.823285 2.796055 2.765482 2.332843 18 H 3.527921 4.302187 4.116170 4.108523 3.873621 19 O 2.447095 2.668971 2.985522 2.547127 3.464091 20 O 2.858086 2.533866 3.504553 3.029911 4.272758 21 O 1.444118 2.060993 2.453192 3.374604 2.635006 22 O 2.357639 2.351609 3.176138 4.129582 3.587701 23 H 2.896056 2.785534 3.984005 4.877741 4.377279 11 12 13 14 15 11 C 0.000000 12 H 1.094252 0.000000 13 H 1.096964 1.770141 0.000000 14 H 1.096224 1.773737 1.772067 0.000000 15 C 4.580703 4.887831 5.140769 5.179085 0.000000 16 H 4.718482 4.782781 5.390329 5.349061 1.094731 17 H 4.290501 4.726946 4.954663 4.676855 1.093621 18 H 5.624597 5.970073 6.121794 6.205405 1.094838 19 O 4.318485 4.994028 4.400863 4.951288 2.365893 20 O 4.511003 5.228705 4.263329 5.208006 3.588434 21 O 3.093877 2.829275 3.521715 4.064552 3.002900 22 O 3.132879 2.574472 3.278579 4.166327 4.435077 23 H 4.078509 3.547216 4.138801 5.128322 4.712958 16 17 18 19 20 16 H 0.000000 17 H 1.775458 0.000000 18 H 1.777666 1.774656 0.000000 19 O 3.339800 2.558129 2.648822 0.000000 20 O 4.460607 3.835476 3.863546 1.321142 0.000000 21 O 2.681036 3.477054 3.948683 3.681797 4.145956 22 O 4.127326 4.863430 5.359882 4.706039 4.825728 23 H 4.346022 5.321018 5.513915 5.020530 5.077968 21 22 23 21 O 0.000000 22 O 1.458129 0.000000 23 H 1.891530 0.975001 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.502045 1.332054 -1.545787 2 6 0 -1.684500 1.398414 -0.469442 3 1 0 -1.254630 2.330328 -0.092235 4 1 0 -2.766401 1.421135 -0.300646 5 6 0 -1.067178 0.211627 0.267009 6 6 0 0.433454 0.012894 -0.094888 7 1 0 0.492696 -0.064877 -1.185512 8 6 0 1.111015 -1.192475 0.563837 9 1 0 0.470656 -2.071633 0.419098 10 1 0 1.172294 -1.014783 1.644726 11 6 0 2.512771 -1.480659 0.011041 12 1 0 3.188142 -0.634635 0.170743 13 1 0 2.480337 -1.684407 -1.066347 14 1 0 2.943371 -2.359229 0.505415 15 6 0 -1.344939 0.256437 1.767006 16 1 0 -0.779858 1.077464 2.219813 17 1 0 -1.053067 -0.676443 2.257468 18 1 0 -2.411103 0.424109 1.950992 19 8 0 -1.778449 -1.031203 -0.169874 20 8 0 -1.738874 -1.229573 -1.475439 21 8 0 1.077584 1.245578 0.293781 22 8 0 2.123172 1.551139 -0.675506 23 1 0 1.788405 2.395972 -1.028797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6122031 0.9809390 0.8347167 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 607.4291419929 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 607.4133355773 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.177895439 A.U. after 19 cycles NFock= 19 Conv=0.80D-08 -V/T= 2.0065 = 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37272 -19.32692 -19.32245 -19.32150 -10.37518 Alpha occ. eigenvalues -- -10.35408 -10.29449 -10.29156 -10.28954 -10.27383 Alpha occ. eigenvalues -- -1.29344 -1.22837 -1.03384 -0.98952 -0.88379 Alpha occ. eigenvalues -- -0.86943 -0.80793 -0.78272 -0.70463 -0.66687 Alpha occ. eigenvalues -- -0.63905 -0.60967 -0.59030 -0.58679 -0.56709 Alpha occ. eigenvalues -- -0.54271 -0.53943 -0.51580 -0.50335 -0.49493 Alpha occ. eigenvalues -- -0.48495 -0.48189 -0.46246 -0.45407 -0.44433 Alpha occ. eigenvalues -- -0.42654 -0.42116 -0.39983 -0.37584 -0.37004 Alpha occ. eigenvalues -- -0.35531 Alpha virt. eigenvalues -- 0.02732 0.03357 0.03571 0.04370 0.05012 Alpha virt. eigenvalues -- 0.05277 0.05682 0.05764 0.07037 0.07420 Alpha virt. eigenvalues -- 0.07489 0.07875 0.08371 0.09338 0.09951 Alpha virt. eigenvalues -- 0.10357 0.10929 0.11469 0.12058 0.12366 Alpha virt. eigenvalues -- 0.12653 0.13072 0.13296 0.13435 0.14279 Alpha virt. eigenvalues -- 0.14574 0.14872 0.15107 0.15530 0.15829 Alpha virt. eigenvalues -- 0.16864 0.16905 0.17514 0.18263 0.18501 Alpha virt. eigenvalues -- 0.18692 0.19142 0.19549 0.20073 0.20831 Alpha virt. eigenvalues -- 0.20879 0.21727 0.22051 0.23006 0.23237 Alpha virt. eigenvalues -- 0.23387 0.23914 0.24397 0.25148 0.25432 Alpha virt. eigenvalues -- 0.25588 0.26355 0.26891 0.27402 0.27879 Alpha virt. eigenvalues -- 0.28179 0.28728 0.29011 0.29462 0.29898 Alpha virt. eigenvalues -- 0.30101 0.30772 0.31338 0.31591 0.32149 Alpha virt. eigenvalues -- 0.32629 0.32885 0.33769 0.33932 0.34516 Alpha virt. eigenvalues -- 0.34861 0.35371 0.35996 0.36380 0.36440 Alpha virt. eigenvalues -- 0.37003 0.37406 0.37908 0.38259 0.38766 Alpha virt. eigenvalues -- 0.39298 0.39517 0.39738 0.40229 0.40547 Alpha virt. eigenvalues -- 0.41116 0.41502 0.41809 0.42130 0.42234 Alpha virt. eigenvalues -- 0.42719 0.43008 0.43976 0.44248 0.44710 Alpha virt. eigenvalues -- 0.45123 0.45694 0.45999 0.46345 0.46765 Alpha virt. eigenvalues -- 0.47614 0.47931 0.48369 0.48859 0.49036 Alpha virt. eigenvalues -- 0.49635 0.49816 0.50439 0.51179 0.51395 Alpha virt. eigenvalues -- 0.51752 0.52486 0.52637 0.53263 0.53869 Alpha virt. eigenvalues -- 0.54480 0.55090 0.55646 0.55960 0.56729 Alpha virt. eigenvalues -- 0.57265 0.57851 0.58194 0.58324 0.58432 Alpha virt. eigenvalues -- 0.59493 0.59708 0.60648 0.61153 0.61777 Alpha virt. eigenvalues -- 0.62438 0.62682 0.62819 0.63873 0.64669 Alpha virt. eigenvalues -- 0.65289 0.65810 0.67390 0.67727 0.68098 Alpha virt. eigenvalues -- 0.68530 0.69077 0.70120 0.70413 0.71245 Alpha virt. eigenvalues -- 0.72384 0.72652 0.72950 0.73542 0.74001 Alpha virt. eigenvalues -- 0.75379 0.75981 0.76688 0.77120 0.77974 Alpha virt. eigenvalues -- 0.78072 0.78972 0.79205 0.80105 0.80319 Alpha virt. eigenvalues -- 0.80526 0.81368 0.81696 0.82466 0.82687 Alpha virt. eigenvalues -- 0.83423 0.83959 0.84354 0.85114 0.85433 Alpha virt. eigenvalues -- 0.85752 0.86471 0.87239 0.87399 0.88008 Alpha virt. eigenvalues -- 0.88881 0.89381 0.89734 0.90496 0.91438 Alpha virt. eigenvalues -- 0.91630 0.92569 0.92882 0.93478 0.93770 Alpha virt. eigenvalues -- 0.94106 0.94763 0.95703 0.96280 0.96731 Alpha virt. eigenvalues -- 0.97133 0.97559 0.97732 0.98628 0.99288 Alpha virt. eigenvalues -- 0.99841 1.00296 1.01145 1.01643 1.02263 Alpha virt. eigenvalues -- 1.03158 1.03728 1.03967 1.04021 1.05417 Alpha virt. eigenvalues -- 1.06198 1.06482 1.06739 1.07276 1.07891 Alpha virt. eigenvalues -- 1.08479 1.09337 1.09823 1.10211 1.11397 Alpha virt. eigenvalues -- 1.11770 1.12377 1.13005 1.13396 1.13890 Alpha virt. eigenvalues -- 1.14686 1.15127 1.15842 1.15910 1.16724 Alpha virt. eigenvalues -- 1.17065 1.18018 1.18995 1.19749 1.20285 Alpha virt. eigenvalues -- 1.20980 1.22282 1.22807 1.23317 1.24590 Alpha virt. eigenvalues -- 1.25123 1.25509 1.27171 1.27539 1.28577 Alpha virt. eigenvalues -- 1.29450 1.29888 1.30522 1.30875 1.32310 Alpha virt. eigenvalues -- 1.32468 1.32830 1.33422 1.34807 1.35401 Alpha virt. eigenvalues -- 1.35699 1.36149 1.36868 1.37811 1.38372 Alpha virt. eigenvalues -- 1.38640 1.39566 1.40026 1.40648 1.41714 Alpha virt. eigenvalues -- 1.43058 1.43803 1.44058 1.44712 1.45235 Alpha virt. eigenvalues -- 1.46180 1.46706 1.46944 1.47505 1.48222 Alpha virt. eigenvalues -- 1.49338 1.49753 1.50543 1.51252 1.51799 Alpha virt. eigenvalues -- 1.52677 1.52755 1.54087 1.55067 1.55814 Alpha virt. eigenvalues -- 1.56461 1.56721 1.57463 1.57491 1.58128 Alpha virt. eigenvalues -- 1.59129 1.60383 1.60567 1.61129 1.61556 Alpha virt. eigenvalues -- 1.61898 1.63027 1.63779 1.64221 1.64361 Alpha virt. eigenvalues -- 1.65132 1.66171 1.66259 1.67208 1.67938 Alpha virt. eigenvalues -- 1.69069 1.69194 1.70125 1.70678 1.71279 Alpha virt. eigenvalues -- 1.71951 1.72835 1.73548 1.73641 1.75232 Alpha virt. eigenvalues -- 1.75513 1.76002 1.77045 1.77174 1.78065 Alpha virt. eigenvalues -- 1.78496 1.80125 1.80404 1.80781 1.82123 Alpha virt. eigenvalues -- 1.82494 1.83418 1.84061 1.84972 1.86190 Alpha virt. eigenvalues -- 1.88137 1.88207 1.88769 1.89237 1.89851 Alpha virt. eigenvalues -- 1.90740 1.91023 1.91660 1.92313 1.93882 Alpha virt. eigenvalues -- 1.94515 1.95035 1.95582 1.97224 1.97355 Alpha virt. eigenvalues -- 1.98080 2.00556 2.00989 2.01485 2.02304 Alpha virt. eigenvalues -- 2.02757 2.04023 2.04593 2.06237 2.06608 Alpha virt. eigenvalues -- 2.08831 2.09321 2.10873 2.10999 2.11238 Alpha virt. eigenvalues -- 2.12294 2.12619 2.13334 2.14865 2.15413 Alpha virt. eigenvalues -- 2.16367 2.16879 2.17585 2.18601 2.19845 Alpha virt. eigenvalues -- 2.19953 2.20585 2.21161 2.21964 2.23088 Alpha virt. eigenvalues -- 2.24127 2.25366 2.26273 2.26748 2.28248 Alpha virt. eigenvalues -- 2.29287 2.30047 2.31752 2.32507 2.33063 Alpha virt. eigenvalues -- 2.34017 2.34308 2.36003 2.36970 2.37991 Alpha virt. eigenvalues -- 2.39050 2.39831 2.41508 2.42964 2.43343 Alpha virt. eigenvalues -- 2.45035 2.45283 2.46837 2.47899 2.49320 Alpha virt. eigenvalues -- 2.50251 2.52610 2.53525 2.54299 2.56327 Alpha virt. eigenvalues -- 2.57062 2.58248 2.60322 2.61364 2.63798 Alpha virt. eigenvalues -- 2.64290 2.64772 2.66929 2.69329 2.69736 Alpha virt. eigenvalues -- 2.71243 2.73794 2.74689 2.75429 2.78178 Alpha virt. eigenvalues -- 2.79217 2.81807 2.83714 2.84225 2.86969 Alpha virt. eigenvalues -- 2.88069 2.89771 2.91700 2.93860 2.95461 Alpha virt. eigenvalues -- 2.97780 3.00210 3.01702 3.04712 3.05586 Alpha virt. eigenvalues -- 3.06357 3.09205 3.09915 3.10928 3.15483 Alpha virt. eigenvalues -- 3.18738 3.20314 3.20878 3.22943 3.23794 Alpha virt. eigenvalues -- 3.25649 3.26868 3.27368 3.29299 3.29843 Alpha virt. eigenvalues -- 3.31818 3.33537 3.35109 3.36613 3.37257 Alpha virt. eigenvalues -- 3.38208 3.40038 3.40925 3.41717 3.43533 Alpha virt. eigenvalues -- 3.44310 3.46154 3.47395 3.48442 3.49424 Alpha virt. eigenvalues -- 3.51348 3.51704 3.52752 3.54046 3.54635 Alpha virt. eigenvalues -- 3.54873 3.56663 3.57347 3.58367 3.59415 Alpha virt. eigenvalues -- 3.60544 3.61837 3.62628 3.63266 3.63872 Alpha virt. eigenvalues -- 3.64737 3.65541 3.66485 3.67739 3.69527 Alpha virt. eigenvalues -- 3.69717 3.70044 3.72243 3.74769 3.75079 Alpha virt. eigenvalues -- 3.76059 3.76364 3.77818 3.78535 3.79372 Alpha virt. eigenvalues -- 3.79892 3.80850 3.81628 3.84253 3.84968 Alpha virt. eigenvalues -- 3.86530 3.86825 3.87497 3.89584 3.90470 Alpha virt. eigenvalues -- 3.91401 3.93139 3.93811 3.94618 3.95115 Alpha virt. eigenvalues -- 3.97271 3.97972 3.99613 4.01369 4.02071 Alpha virt. eigenvalues -- 4.02403 4.03997 4.04998 4.06214 4.06522 Alpha virt. eigenvalues -- 4.07441 4.08804 4.10563 4.11792 4.12781 Alpha virt. eigenvalues -- 4.13910 4.14800 4.15432 4.16902 4.17948 Alpha virt. eigenvalues -- 4.18269 4.20331 4.20396 4.23073 4.23656 Alpha virt. eigenvalues -- 4.25462 4.25830 4.26829 4.31074 4.32639 Alpha virt. eigenvalues -- 4.33168 4.33675 4.35315 4.36080 4.38361 Alpha virt. eigenvalues -- 4.40964 4.41402 4.42006 4.42901 4.44606 Alpha virt. eigenvalues -- 4.45699 4.46898 4.48216 4.49236 4.50745 Alpha virt. eigenvalues -- 4.52043 4.52426 4.53813 4.55569 4.57059 Alpha virt. eigenvalues -- 4.58345 4.59150 4.59856 4.61143 4.62527 Alpha virt. eigenvalues -- 4.63138 4.64820 4.65869 4.67307 4.68457 Alpha virt. eigenvalues -- 4.69454 4.69969 4.72462 4.73635 4.74176 Alpha virt. eigenvalues -- 4.76024 4.77736 4.80381 4.81036 4.82532 Alpha virt. eigenvalues -- 4.84394 4.84822 4.86210 4.88195 4.89612 Alpha virt. eigenvalues -- 4.91389 4.92516 4.94134 4.94893 4.97197 Alpha virt. eigenvalues -- 4.98096 4.99646 5.01246 5.02243 5.03339 Alpha virt. eigenvalues -- 5.04641 5.06935 5.08893 5.09426 5.09978 Alpha virt. eigenvalues -- 5.10313 5.12463 5.13364 5.15222 5.15703 Alpha virt. eigenvalues -- 5.16688 5.17918 5.21005 5.22147 5.22494 Alpha virt. eigenvalues -- 5.24404 5.25524 5.26363 5.27280 5.29339 Alpha virt. eigenvalues -- 5.32102 5.33454 5.34585 5.35135 5.38221 Alpha virt. eigenvalues -- 5.40649 5.41672 5.44041 5.44731 5.46791 Alpha virt. eigenvalues -- 5.47326 5.48952 5.52474 5.54659 5.56627 Alpha virt. eigenvalues -- 5.57909 5.58594 5.60687 5.62773 5.64468 Alpha virt. eigenvalues -- 5.67574 5.70554 5.74609 5.78249 5.80557 Alpha virt. eigenvalues -- 5.83006 5.84558 5.87160 5.88507 5.90878 Alpha virt. eigenvalues -- 5.91913 5.96386 5.97134 5.98410 6.00332 Alpha virt. eigenvalues -- 6.01978 6.04158 6.06066 6.07084 6.08580 Alpha virt. eigenvalues -- 6.11304 6.18961 6.25261 6.28712 6.31295 Alpha virt. eigenvalues -- 6.32241 6.34775 6.39015 6.40167 6.44347 Alpha virt. eigenvalues -- 6.49914 6.51383 6.53050 6.55279 6.57415 Alpha virt. eigenvalues -- 6.58556 6.60999 6.62265 6.63898 6.66030 Alpha virt. eigenvalues -- 6.67439 6.68720 6.70722 6.72406 6.73385 Alpha virt. eigenvalues -- 6.75389 6.80551 6.83060 6.83868 6.84623 Alpha virt. eigenvalues -- 6.86779 6.89860 6.92865 6.95421 6.97746 Alpha virt. eigenvalues -- 7.00765 7.02991 7.06556 7.09614 7.14394 Alpha virt. eigenvalues -- 7.16257 7.16930 7.18778 7.22621 7.25319 Alpha virt. eigenvalues -- 7.31809 7.37631 7.42949 7.48465 7.52121 Alpha virt. eigenvalues -- 7.58644 7.68956 7.81744 7.86715 7.97105 Alpha virt. eigenvalues -- 8.14510 8.28760 8.38135 13.61238 15.22710 Alpha virt. eigenvalues -- 15.65804 15.79254 17.25907 17.58976 17.87986 Alpha virt. eigenvalues -- 17.95918 18.37032 19.50971 Beta occ. eigenvalues -- -19.36393 -19.32248 -19.32145 -19.30996 -10.37553 Beta occ. eigenvalues -- -10.35386 -10.29450 -10.29140 -10.28955 -10.27383 Beta occ. eigenvalues -- -1.26468 -1.22826 -1.03242 -0.96507 -0.87722 Beta occ. eigenvalues -- -0.85808 -0.80706 -0.78166 -0.70333 -0.65876 Beta occ. eigenvalues -- -0.63821 -0.59417 -0.58450 -0.56822 -0.56217 Beta occ. eigenvalues -- -0.53943 -0.51635 -0.50335 -0.50028 -0.49184 Beta occ. eigenvalues -- -0.48398 -0.46735 -0.46007 -0.45355 -0.43891 Beta occ. eigenvalues -- -0.42423 -0.41865 -0.39915 -0.36073 -0.34986 Beta virt. eigenvalues -- -0.03776 0.02742 0.03357 0.03580 0.04405 Beta virt. eigenvalues -- 0.05012 0.05280 0.05704 0.05799 0.07039 Beta virt. eigenvalues -- 0.07430 0.07543 0.07922 0.08395 0.09354 Beta virt. eigenvalues -- 0.09971 0.10390 0.11010 0.11499 0.12084 Beta virt. eigenvalues -- 0.12564 0.12724 0.13091 0.13320 0.13447 Beta virt. eigenvalues -- 0.14376 0.14630 0.14897 0.15112 0.15560 Beta virt. eigenvalues -- 0.15876 0.16899 0.16964 0.17698 0.18314 Beta virt. eigenvalues -- 0.18530 0.18733 0.19191 0.19600 0.20202 Beta virt. eigenvalues -- 0.20872 0.21371 0.21807 0.22476 0.23053 Beta virt. eigenvalues -- 0.23255 0.23532 0.23953 0.24425 0.25155 Beta virt. eigenvalues -- 0.25470 0.25670 0.26433 0.26933 0.27756 Beta virt. eigenvalues -- 0.27955 0.28224 0.28814 0.29063 0.29621 Beta virt. eigenvalues -- 0.29992 0.30254 0.30783 0.31365 0.31636 Beta virt. eigenvalues -- 0.32281 0.32664 0.32932 0.33812 0.33956 Beta virt. eigenvalues -- 0.34528 0.34878 0.35383 0.36056 0.36381 Beta virt. eigenvalues -- 0.36459 0.37032 0.37456 0.37931 0.38287 Beta virt. eigenvalues -- 0.38787 0.39319 0.39557 0.39759 0.40261 Beta virt. eigenvalues -- 0.40558 0.41136 0.41536 0.41829 0.42134 Beta virt. eigenvalues -- 0.42277 0.42726 0.43033 0.43996 0.44272 Beta virt. eigenvalues -- 0.44724 0.45133 0.45750 0.46020 0.46359 Beta virt. eigenvalues -- 0.46768 0.47625 0.47982 0.48419 0.48861 Beta virt. eigenvalues -- 0.49032 0.49654 0.49831 0.50456 0.51240 Beta virt. eigenvalues -- 0.51414 0.51755 0.52499 0.52648 0.53286 Beta virt. eigenvalues -- 0.53860 0.54505 0.55100 0.55653 0.56032 Beta virt. eigenvalues -- 0.56758 0.57277 0.57882 0.58256 0.58384 Beta virt. eigenvalues -- 0.58475 0.59507 0.59732 0.60643 0.61229 Beta virt. eigenvalues -- 0.61788 0.62451 0.62699 0.62885 0.63947 Beta virt. eigenvalues -- 0.64678 0.65346 0.65869 0.67407 0.67744 Beta virt. eigenvalues -- 0.68164 0.68544 0.69129 0.70164 0.70500 Beta virt. eigenvalues -- 0.71286 0.72419 0.72717 0.73043 0.73650 Beta virt. eigenvalues -- 0.74027 0.75433 0.76016 0.76724 0.77302 Beta virt. eigenvalues -- 0.78042 0.78196 0.79224 0.79238 0.80130 Beta virt. eigenvalues -- 0.80356 0.80716 0.81408 0.81786 0.82544 Beta virt. eigenvalues -- 0.82774 0.83440 0.83983 0.84382 0.85183 Beta virt. eigenvalues -- 0.85468 0.85838 0.86621 0.87334 0.87450 Beta virt. eigenvalues -- 0.88069 0.88921 0.89447 0.89769 0.90600 Beta virt. eigenvalues -- 0.91466 0.91667 0.92775 0.92928 0.93550 Beta virt. eigenvalues -- 0.93814 0.94137 0.94805 0.95712 0.96324 Beta virt. eigenvalues -- 0.96803 0.97153 0.97592 0.97915 0.98727 Beta virt. eigenvalues -- 0.99375 0.99876 1.00323 1.01204 1.01663 Beta virt. eigenvalues -- 1.02288 1.03225 1.03832 1.04039 1.04116 Beta virt. eigenvalues -- 1.05505 1.06273 1.06516 1.06820 1.07301 Beta virt. eigenvalues -- 1.08051 1.08510 1.09403 1.09895 1.10213 Beta virt. eigenvalues -- 1.11439 1.11823 1.12412 1.13045 1.13446 Beta virt. eigenvalues -- 1.13938 1.14732 1.15174 1.15869 1.15969 Beta virt. eigenvalues -- 1.16747 1.17096 1.18070 1.19108 1.19799 Beta virt. eigenvalues -- 1.20323 1.21017 1.22345 1.22840 1.23380 Beta virt. eigenvalues -- 1.24619 1.25142 1.25556 1.27220 1.27603 Beta virt. eigenvalues -- 1.28599 1.29572 1.29944 1.30543 1.30893 Beta virt. eigenvalues -- 1.32446 1.32493 1.32897 1.33489 1.34826 Beta virt. eigenvalues -- 1.35483 1.35750 1.36228 1.36914 1.37834 Beta virt. eigenvalues -- 1.38400 1.38677 1.39688 1.40076 1.40706 Beta virt. eigenvalues -- 1.41756 1.43108 1.43837 1.44098 1.44806 Beta virt. eigenvalues -- 1.45330 1.46272 1.46769 1.47022 1.47628 Beta virt. eigenvalues -- 1.48339 1.49351 1.49869 1.50576 1.51324 Beta virt. eigenvalues -- 1.51865 1.52757 1.52892 1.54259 1.55119 Beta virt. eigenvalues -- 1.55917 1.56485 1.56764 1.57483 1.57537 Beta virt. eigenvalues -- 1.58220 1.59150 1.60417 1.60642 1.61175 Beta virt. eigenvalues -- 1.61603 1.61962 1.63091 1.63926 1.64232 Beta virt. eigenvalues -- 1.64435 1.65198 1.66211 1.66279 1.67343 Beta virt. eigenvalues -- 1.67983 1.69179 1.69225 1.70150 1.70827 Beta virt. eigenvalues -- 1.71361 1.72173 1.72890 1.73621 1.73693 Beta virt. eigenvalues -- 1.75283 1.75557 1.76046 1.77148 1.77273 Beta virt. eigenvalues -- 1.78167 1.78586 1.80162 1.80461 1.80804 Beta virt. eigenvalues -- 1.82182 1.82538 1.83476 1.84127 1.85023 Beta virt. eigenvalues -- 1.86253 1.88175 1.88281 1.88816 1.89326 Beta virt. eigenvalues -- 1.89915 1.90870 1.91198 1.91703 1.92402 Beta virt. eigenvalues -- 1.94007 1.94636 1.95189 1.95780 1.97279 Beta virt. eigenvalues -- 1.97562 1.98131 2.00692 2.01058 2.01568 Beta virt. eigenvalues -- 2.02410 2.02857 2.04137 2.04768 2.06466 Beta virt. eigenvalues -- 2.06804 2.08985 2.09479 2.10970 2.11177 Beta virt. eigenvalues -- 2.11340 2.12739 2.12940 2.13456 2.14949 Beta virt. eigenvalues -- 2.15696 2.16484 2.17154 2.17802 2.19021 Beta virt. eigenvalues -- 2.20122 2.20364 2.20890 2.21761 2.22173 Beta virt. eigenvalues -- 2.23291 2.24440 2.26025 2.26408 2.26973 Beta virt. eigenvalues -- 2.28556 2.29446 2.30251 2.32134 2.32627 Beta virt. eigenvalues -- 2.33175 2.34314 2.34458 2.36233 2.37300 Beta virt. eigenvalues -- 2.38544 2.39257 2.39939 2.41721 2.43107 Beta virt. eigenvalues -- 2.43544 2.45221 2.45401 2.47257 2.48230 Beta virt. eigenvalues -- 2.49540 2.50487 2.53012 2.53640 2.54447 Beta virt. eigenvalues -- 2.56455 2.57231 2.58680 2.60710 2.61596 Beta virt. eigenvalues -- 2.63967 2.64530 2.64898 2.67442 2.69504 Beta virt. eigenvalues -- 2.69995 2.71490 2.74018 2.74909 2.75732 Beta virt. eigenvalues -- 2.78417 2.79401 2.81992 2.83846 2.84348 Beta virt. eigenvalues -- 2.87142 2.88315 2.89937 2.91940 2.94086 Beta virt. eigenvalues -- 2.95568 2.97948 3.00391 3.02009 3.04872 Beta virt. eigenvalues -- 3.05775 3.06664 3.09437 3.10231 3.11135 Beta virt. eigenvalues -- 3.15575 3.18839 3.20876 3.21115 3.23096 Beta virt. eigenvalues -- 3.23937 3.25783 3.27178 3.27501 3.29564 Beta virt. eigenvalues -- 3.29970 3.31875 3.33912 3.35313 3.36828 Beta virt. eigenvalues -- 3.37453 3.38237 3.40147 3.41298 3.41812 Beta virt. eigenvalues -- 3.43658 3.44382 3.46230 3.47513 3.48490 Beta virt. eigenvalues -- 3.49463 3.51466 3.51779 3.52940 3.54096 Beta virt. eigenvalues -- 3.54660 3.54938 3.56716 3.57394 3.58421 Beta virt. eigenvalues -- 3.59449 3.60620 3.61883 3.62721 3.63327 Beta virt. eigenvalues -- 3.64022 3.64839 3.65581 3.66550 3.67770 Beta virt. eigenvalues -- 3.69568 3.69832 3.70072 3.72308 3.74780 Beta virt. eigenvalues -- 3.75099 3.76128 3.76402 3.77844 3.78571 Beta virt. eigenvalues -- 3.79415 3.79964 3.80902 3.81679 3.84300 Beta virt. eigenvalues -- 3.85038 3.86574 3.86865 3.87569 3.89627 Beta virt. eigenvalues -- 3.90495 3.91451 3.93220 3.93860 3.94647 Beta virt. eigenvalues -- 3.95186 3.97341 3.98025 3.99678 4.01403 Beta virt. eigenvalues -- 4.02149 4.02478 4.04022 4.05048 4.06257 Beta virt. eigenvalues -- 4.06588 4.07596 4.08898 4.10633 4.11817 Beta virt. eigenvalues -- 4.12846 4.13946 4.14864 4.15552 4.16952 Beta virt. eigenvalues -- 4.17990 4.18350 4.20385 4.20456 4.23138 Beta virt. eigenvalues -- 4.23696 4.25513 4.25930 4.26909 4.31112 Beta virt. eigenvalues -- 4.32739 4.33248 4.33764 4.35344 4.36180 Beta virt. eigenvalues -- 4.38448 4.41113 4.41487 4.42063 4.42950 Beta virt. eigenvalues -- 4.45190 4.46045 4.47004 4.48485 4.49602 Beta virt. eigenvalues -- 4.50794 4.52125 4.52559 4.53962 4.55608 Beta virt. eigenvalues -- 4.57998 4.58708 4.59475 4.59901 4.61170 Beta virt. eigenvalues -- 4.62563 4.63288 4.65309 4.66063 4.67333 Beta virt. eigenvalues -- 4.68569 4.70154 4.70184 4.72598 4.74133 Beta virt. eigenvalues -- 4.74382 4.76214 4.77847 4.80683 4.81299 Beta virt. eigenvalues -- 4.82704 4.84560 4.85095 4.86574 4.88629 Beta virt. eigenvalues -- 4.89871 4.91655 4.92719 4.94275 4.95139 Beta virt. eigenvalues -- 4.97356 4.98211 4.99709 5.01319 5.02282 Beta virt. eigenvalues -- 5.03391 5.04702 5.07009 5.08941 5.09556 Beta virt. eigenvalues -- 5.10025 5.10370 5.12536 5.13470 5.15272 Beta virt. eigenvalues -- 5.15758 5.16762 5.17951 5.21073 5.22209 Beta virt. eigenvalues -- 5.22562 5.24455 5.25629 5.26395 5.27319 Beta virt. eigenvalues -- 5.29404 5.32154 5.33488 5.34647 5.35199 Beta virt. eigenvalues -- 5.38247 5.40681 5.41693 5.44069 5.44759 Beta virt. eigenvalues -- 5.46869 5.47372 5.49002 5.52517 5.54712 Beta virt. eigenvalues -- 5.56659 5.57986 5.58777 5.60763 5.62844 Beta virt. eigenvalues -- 5.64546 5.67623 5.70826 5.74770 5.78502 Beta virt. eigenvalues -- 5.80666 5.83268 5.84758 5.87477 5.88694 Beta virt. eigenvalues -- 5.90955 5.92273 5.96471 5.97317 5.98497 Beta virt. eigenvalues -- 6.00432 6.02136 6.04387 6.06868 6.08366 Beta virt. eigenvalues -- 6.09816 6.11642 6.19012 6.26762 6.30784 Beta virt. eigenvalues -- 6.32647 6.35224 6.35663 6.39508 6.41289 Beta virt. eigenvalues -- 6.44777 6.50890 6.51873 6.54849 6.55460 Beta virt. eigenvalues -- 6.57765 6.59730 6.61275 6.63517 6.64737 Beta virt. eigenvalues -- 6.67123 6.68722 6.68832 6.71096 6.73381 Beta virt. eigenvalues -- 6.74270 6.76460 6.81217 6.83242 6.87003 Beta virt. eigenvalues -- 6.88965 6.89144 6.90093 6.93903 6.95652 Beta virt. eigenvalues -- 6.98422 7.02265 7.05590 7.08454 7.09702 Beta virt. eigenvalues -- 7.14560 7.17071 7.19442 7.20980 7.23692 Beta virt. eigenvalues -- 7.25619 7.33797 7.39041 7.43882 7.51040 Beta virt. eigenvalues -- 7.52652 7.58717 7.68998 7.82678 7.86914 Beta virt. eigenvalues -- 7.98370 8.14520 8.28823 8.39076 13.64007 Beta virt. eigenvalues -- 15.22767 15.66167 15.80188 17.25916 17.58976 Beta virt. eigenvalues -- 17.88038 17.95932 18.37035 19.50993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.379839 0.450819 0.002881 -0.017008 -0.103980 -0.038677 2 C 0.450819 7.034704 0.407588 0.434002 -0.630993 0.040103 3 H 0.002881 0.407588 0.373455 -0.005804 -0.013890 -0.025012 4 H -0.017008 0.434002 -0.005804 0.456850 -0.038629 -0.004703 5 C -0.103980 -0.630993 -0.013890 -0.038629 7.727411 -0.731597 6 C -0.038677 0.040103 -0.025012 -0.004703 -0.731597 6.453797 7 H -0.010744 -0.079086 -0.000040 -0.007386 -0.096715 0.265665 8 C 0.009389 0.022544 0.004516 -0.001809 -0.138207 -0.203900 9 H 0.001519 0.003649 0.000467 -0.000344 0.009935 -0.052098 10 H 0.000057 0.004714 0.002583 -0.000216 0.062787 -0.083055 11 C -0.000452 -0.010337 -0.000524 -0.000216 -0.060589 -0.021709 12 H -0.000181 -0.000531 -0.000045 0.000014 0.007538 -0.007155 13 H 0.000096 -0.001112 -0.000149 0.000065 0.003668 -0.000420 14 H 0.000015 0.001340 0.000133 -0.000031 -0.017561 -0.002197 15 C 0.020330 -0.158835 -0.029310 -0.022841 -0.892086 -0.215875 16 H -0.002771 -0.026838 -0.002537 0.004497 -0.094317 0.011598 17 H 0.002598 0.007293 0.001243 -0.005169 -0.023934 -0.095041 18 H 0.001954 -0.032990 -0.002512 -0.017740 -0.183102 0.024574 19 O 0.007497 0.008523 -0.003561 -0.022016 -0.483603 0.183276 20 O 0.021246 -0.003017 -0.004296 0.005862 -0.132290 0.001320 21 O 0.003094 -0.021613 0.007488 -0.000351 -0.093440 -0.206739 22 O -0.004176 -0.012869 -0.004202 -0.000168 0.032771 -0.177138 23 H 0.000476 0.004961 0.000467 -0.000700 0.001263 0.008800 7 8 9 10 11 12 1 H -0.010744 0.009389 0.001519 0.000057 -0.000452 -0.000181 2 C -0.079086 0.022544 0.003649 0.004714 -0.010337 -0.000531 3 H -0.000040 0.004516 0.000467 0.002583 -0.000524 -0.000045 4 H -0.007386 -0.001809 -0.000344 -0.000216 -0.000216 0.000014 5 C -0.096715 -0.138207 0.009935 0.062787 -0.060589 0.007538 6 C 0.265665 -0.203900 -0.052098 -0.083055 -0.021709 -0.007155 7 H 0.665284 -0.089794 0.002933 0.015746 -0.027143 -0.003404 8 C -0.089794 6.392463 0.377657 0.428939 -0.166751 -0.005331 9 H 0.002933 0.377657 0.455471 -0.052247 -0.068190 0.010740 10 H 0.015746 0.428939 -0.052247 0.593372 -0.077346 -0.018962 11 C -0.027143 -0.166751 -0.068190 -0.077346 6.303545 0.360252 12 H -0.003404 -0.005331 0.010740 -0.018962 0.360252 0.356026 13 H -0.008183 -0.010477 -0.003065 -0.009425 0.401195 0.012162 14 H -0.001577 -0.035386 -0.015407 -0.002344 0.458692 -0.013008 15 C 0.034095 -0.037924 0.010385 -0.070260 0.003154 0.002637 16 H 0.006092 -0.006752 -0.002320 -0.001814 0.001599 -0.000008 17 H -0.001347 0.014399 0.005459 -0.012452 -0.000338 0.000417 18 H 0.000094 0.003230 -0.000301 -0.000630 -0.000080 0.000061 19 O -0.002051 0.051217 -0.012661 -0.003040 0.004501 -0.000296 20 O -0.017863 0.004620 0.012404 -0.006973 0.000837 0.000566 21 O -0.080622 0.082280 0.001277 -0.000595 0.023410 0.010202 22 O 0.005561 0.006508 0.000376 -0.011052 0.021851 -0.025770 23 H 0.007689 -0.013021 0.000767 -0.001288 -0.002162 0.003224 13 14 15 16 17 18 1 H 0.000096 0.000015 0.020330 -0.002771 0.002598 0.001954 2 C -0.001112 0.001340 -0.158835 -0.026838 0.007293 -0.032990 3 H -0.000149 0.000133 -0.029310 -0.002537 0.001243 -0.002512 4 H 0.000065 -0.000031 -0.022841 0.004497 -0.005169 -0.017740 5 C 0.003668 -0.017561 -0.892086 -0.094317 -0.023934 -0.183102 6 C -0.000420 -0.002197 -0.215875 0.011598 -0.095041 0.024574 7 H -0.008183 -0.001577 0.034095 0.006092 -0.001347 0.000094 8 C -0.010477 -0.035386 -0.037924 -0.006752 0.014399 0.003230 9 H -0.003065 -0.015407 0.010385 -0.002320 0.005459 -0.000301 10 H -0.009425 -0.002344 -0.070260 -0.001814 -0.012452 -0.000630 11 C 0.401195 0.458692 0.003154 0.001599 -0.000338 -0.000080 12 H 0.012162 -0.013008 0.002637 -0.000008 0.000417 0.000061 13 H 0.347884 0.001053 0.000568 0.000043 0.000214 0.000039 14 H 0.001053 0.377682 0.000288 -0.000156 -0.000486 -0.000074 15 C 0.000568 0.000288 7.220740 0.428320 0.397859 0.521134 16 H 0.000043 -0.000156 0.428320 0.397219 -0.034106 0.006720 17 H 0.000214 -0.000486 0.397859 -0.034106 0.452884 -0.008136 18 H 0.000039 -0.000074 0.521134 0.006720 -0.008136 0.446982 19 O 0.001079 0.000949 0.055409 -0.000064 0.025488 0.032678 20 O 0.000904 0.000339 0.020059 0.001312 -0.003268 -0.002247 21 O -0.001971 0.001347 0.071078 0.022191 0.001825 0.004266 22 O 0.004424 -0.001296 0.006652 -0.000438 0.001668 -0.000674 23 H -0.000334 -0.000345 -0.001184 -0.000871 0.000080 -0.000077 19 20 21 22 23 1 H 0.007497 0.021246 0.003094 -0.004176 0.000476 2 C 0.008523 -0.003017 -0.021613 -0.012869 0.004961 3 H -0.003561 -0.004296 0.007488 -0.004202 0.000467 4 H -0.022016 0.005862 -0.000351 -0.000168 -0.000700 5 C -0.483603 -0.132290 -0.093440 0.032771 0.001263 6 C 0.183276 0.001320 -0.206739 -0.177138 0.008800 7 H -0.002051 -0.017863 -0.080622 0.005561 0.007689 8 C 0.051217 0.004620 0.082280 0.006508 -0.013021 9 H -0.012661 0.012404 0.001277 0.000376 0.000767 10 H -0.003040 -0.006973 -0.000595 -0.011052 -0.001288 11 C 0.004501 0.000837 0.023410 0.021851 -0.002162 12 H -0.000296 0.000566 0.010202 -0.025770 0.003224 13 H 0.001079 0.000904 -0.001971 0.004424 -0.000334 14 H 0.000949 0.000339 0.001347 -0.001296 -0.000345 15 C 0.055409 0.020059 0.071078 0.006652 -0.001184 16 H -0.000064 0.001312 0.022191 -0.000438 -0.000871 17 H 0.025488 -0.003268 0.001825 0.001668 0.000080 18 H 0.032678 -0.002247 0.004266 -0.000674 -0.000077 19 O 8.733707 -0.259382 0.014322 -0.003275 -0.000404 20 O -0.259382 8.781329 0.010727 0.002408 0.000119 21 O 0.014322 0.010727 8.849968 -0.165203 0.044211 22 O -0.003275 0.002408 -0.165203 8.549359 0.086681 23 H -0.000404 0.000119 0.044211 0.086681 0.721909 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002015 -0.006313 -0.002320 0.001185 -0.005428 0.006172 2 C -0.006313 0.002650 0.007595 -0.004611 0.009763 0.003117 3 H -0.002320 0.007595 0.005834 -0.005384 0.016745 -0.008005 4 H 0.001185 -0.004611 -0.005384 0.007158 -0.011111 0.001433 5 C -0.005428 0.009763 0.016745 -0.011111 -0.081043 0.051782 6 C 0.006172 0.003117 -0.008005 0.001433 0.051782 0.024413 7 H -0.002635 0.004042 0.003405 -0.000770 0.006817 -0.024235 8 C -0.000967 0.003260 0.001970 -0.000446 0.002000 -0.014448 9 H 0.000033 0.000363 0.000085 -0.000085 0.002011 0.001562 10 H -0.000378 0.000371 0.000766 -0.000133 -0.003843 -0.010297 11 C 0.000311 0.000277 -0.000371 0.000109 0.005116 -0.000514 12 H 0.000016 -0.000014 -0.000001 -0.000011 -0.001099 0.003209 13 H 0.000061 0.000024 -0.000079 0.000027 -0.001148 0.000773 14 H 0.000021 0.000028 -0.000015 0.000011 0.002062 -0.001984 15 C 0.004749 -0.006197 -0.012458 0.008570 -0.023115 -0.002920 16 H 0.000402 -0.000384 -0.001656 0.000701 -0.001389 -0.002486 17 H 0.000136 0.001415 0.000074 -0.000029 0.004007 -0.000530 18 H 0.000757 0.000210 -0.002202 0.001581 -0.012078 0.000198 19 O 0.001953 -0.020701 -0.001528 0.003765 0.016800 -0.023503 20 O -0.006004 0.003209 0.002632 -0.003726 0.014570 -0.000476 21 O 0.002006 0.000781 -0.003990 0.001113 0.000595 0.004371 22 O 0.000391 0.000306 -0.000740 0.000131 -0.000264 0.000812 23 H 0.000004 0.000045 0.000031 -0.000012 -0.001186 0.000768 7 8 9 10 11 12 1 H -0.002635 -0.000967 0.000033 -0.000378 0.000311 0.000016 2 C 0.004042 0.003260 0.000363 0.000371 0.000277 -0.000014 3 H 0.003405 0.001970 0.000085 0.000766 -0.000371 -0.000001 4 H -0.000770 -0.000446 -0.000085 -0.000133 0.000109 -0.000011 5 C 0.006817 0.002000 0.002011 -0.003843 0.005116 -0.001099 6 C -0.024235 -0.014448 0.001562 -0.010297 -0.000514 0.003209 7 H 0.010324 0.011717 -0.002222 0.004193 -0.002123 -0.000511 8 C 0.011717 0.009276 -0.003065 0.010640 -0.002707 -0.004356 9 H -0.002222 -0.003065 0.004486 -0.007197 0.001812 0.000407 10 H 0.004193 0.010640 -0.007197 0.016285 -0.003339 -0.001966 11 C -0.002123 -0.002707 0.001812 -0.003339 -0.003547 0.002432 12 H -0.000511 -0.004356 0.000407 -0.001966 0.002432 0.001402 13 H 0.000757 0.000170 -0.000266 0.000527 -0.000066 -0.000978 14 H -0.000298 0.001499 0.000561 0.000162 -0.001170 0.000642 15 C -0.004971 -0.005685 0.001531 -0.004627 0.001001 0.000275 16 H -0.000646 0.000335 -0.000072 0.000084 0.000000 0.000023 17 H 0.000098 -0.000090 0.000283 0.001001 -0.000196 0.000100 18 H -0.000479 -0.001071 0.000186 -0.000880 0.000219 -0.000017 19 O 0.007126 0.009213 -0.009981 0.007586 -0.001986 -0.000161 20 O -0.004624 -0.006386 0.004297 -0.002181 0.000032 0.000149 21 O -0.005511 -0.007055 0.001536 -0.005418 0.002215 0.000543 22 O -0.001889 -0.001289 0.000025 -0.000344 0.000319 0.000088 23 H -0.000114 -0.000107 0.000005 -0.000087 0.000063 -0.000008 13 14 15 16 17 18 1 H 0.000061 0.000021 0.004749 0.000402 0.000136 0.000757 2 C 0.000024 0.000028 -0.006197 -0.000384 0.001415 0.000210 3 H -0.000079 -0.000015 -0.012458 -0.001656 0.000074 -0.002202 4 H 0.000027 0.000011 0.008570 0.000701 -0.000029 0.001581 5 C -0.001148 0.002062 -0.023115 -0.001389 0.004007 -0.012078 6 C 0.000773 -0.001984 -0.002920 -0.002486 -0.000530 0.000198 7 H 0.000757 -0.000298 -0.004971 -0.000646 0.000098 -0.000479 8 C 0.000170 0.001499 -0.005685 0.000335 -0.000090 -0.001071 9 H -0.000266 0.000561 0.001531 -0.000072 0.000283 0.000186 10 H 0.000527 0.000162 -0.004627 0.000084 0.001001 -0.000880 11 C -0.000066 -0.001170 0.001001 0.000000 -0.000196 0.000219 12 H -0.000978 0.000642 0.000275 0.000023 0.000100 -0.000017 13 H 0.000793 0.000215 0.000174 0.000019 -0.000048 0.000032 14 H 0.000215 -0.001467 -0.000176 -0.000030 -0.000045 0.000011 15 C 0.000174 -0.000176 0.032234 0.001655 -0.003420 0.008291 16 H 0.000019 -0.000030 0.001655 -0.001985 0.001943 0.001960 17 H -0.000048 -0.000045 -0.003420 0.001943 -0.001314 -0.002353 18 H 0.000032 0.000011 0.008291 0.001960 -0.002353 0.003412 19 O 0.000003 -0.000384 0.011213 0.000993 -0.001190 0.003061 20 O 0.000057 0.000032 -0.002812 -0.000090 -0.000058 -0.000329 21 O -0.000243 0.000270 0.003982 0.000344 -0.000464 0.000889 22 O -0.000045 0.000002 0.000342 0.000028 0.000003 0.000022 23 H -0.000011 0.000018 0.000169 0.000029 0.000013 0.000001 19 20 21 22 23 1 H 0.001953 -0.006004 0.002006 0.000391 0.000004 2 C -0.020701 0.003209 0.000781 0.000306 0.000045 3 H -0.001528 0.002632 -0.003990 -0.000740 0.000031 4 H 0.003765 -0.003726 0.001113 0.000131 -0.000012 5 C 0.016800 0.014570 0.000595 -0.000264 -0.001186 6 C -0.023503 -0.000476 0.004371 0.000812 0.000768 7 H 0.007126 -0.004624 -0.005511 -0.001889 -0.000114 8 C 0.009213 -0.006386 -0.007055 -0.001289 -0.000107 9 H -0.009981 0.004297 0.001536 0.000025 0.000005 10 H 0.007586 -0.002181 -0.005418 -0.000344 -0.000087 11 C -0.001986 0.000032 0.002215 0.000319 0.000063 12 H -0.000161 0.000149 0.000543 0.000088 -0.000008 13 H 0.000003 0.000057 -0.000243 -0.000045 -0.000011 14 H -0.000384 0.000032 0.000270 0.000002 0.000018 15 C 0.011213 -0.002812 0.003982 0.000342 0.000169 16 H 0.000993 -0.000090 0.000344 0.000028 0.000029 17 H -0.001190 -0.000058 -0.000464 0.000003 0.000013 18 H 0.003061 -0.000329 0.000889 0.000022 0.000001 19 O 0.451188 -0.165740 -0.003527 -0.000270 0.000009 20 O -0.165740 0.881689 0.001451 0.000089 0.000013 21 O -0.003527 0.001451 0.003698 0.001579 0.000014 22 O -0.000270 0.000089 0.001579 0.002205 0.000412 23 H 0.000009 0.000013 0.000014 0.000412 -0.000099 Mulliken charges and spin densities: 1 2 1 H 0.276182 -0.003833 2 C -1.442017 -0.000765 3 H 0.291062 0.000390 4 H 0.243841 -0.000537 5 C 1.889562 -0.009435 6 C 0.876182 0.009210 7 H 0.422796 -0.002551 8 C -0.688409 0.002409 9 H 0.313593 -0.003706 10 H 0.243500 0.000924 11 C -1.143199 -0.002116 12 H 0.310852 0.000166 13 H 0.261743 0.000747 14 H 0.248030 -0.000036 15 C -1.364393 0.007804 16 H 0.293403 -0.000224 17 H 0.272852 -0.000665 18 H 0.206832 0.001420 19 O -0.328292 0.283941 20 O -0.434716 0.715793 21 O -0.577149 -0.000820 22 O -0.311998 0.001913 23 H 0.139741 -0.000031 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.630932 -0.004744 5 C 1.889562 -0.009435 6 C 1.298978 0.006659 8 C -0.131316 -0.000372 11 C -0.322573 -0.001239 15 C -0.591306 0.008334 19 O -0.328292 0.283941 20 O -0.434716 0.715793 21 O -0.577149 -0.000820 22 O -0.172257 0.001882 Electronic spatial extent (au): = 1601.1423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0787 Y= 1.9825 Z= 0.7938 Tot= 2.1370 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9962 YY= -58.5675 ZZ= -60.8514 XY= -4.6552 XZ= -3.9894 YZ= -4.9750 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1911 YY= 3.2375 ZZ= 0.9536 XY= -4.6552 XZ= -3.9894 YZ= -4.9750 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1494 YYY= 21.8607 ZZZ= -4.4017 XYY= 11.1786 XXY= 8.0126 XXZ= 2.3411 XZZ= 2.9887 YZZ= 6.7505 YYZ= -7.9324 XYZ= -1.9010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1100.4477 YYYY= -531.3213 ZZZZ= -363.5614 XXXY= 9.1152 XXXZ= -3.3665 YYYX= 51.7445 YYYZ= -26.0502 ZZZX= -3.7470 ZZZY= -5.1490 XXYY= -277.7546 XXZZ= -243.9996 YYZZ= -150.6337 XXYZ= -13.8166 YYXZ= -16.9670 ZZXY= 10.0604 N-N= 6.074133355773D+02 E-N=-2.472491741215D+03 KE= 5.337054509438D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00006 -0.27840 -0.09934 -0.09287 2 C(13) 0.00186 2.08978 0.74569 0.69708 3 H(1) -0.00042 -1.87691 -0.66973 -0.62607 4 H(1) -0.00024 -1.07737 -0.38443 -0.35937 5 C(13) -0.00918 -10.31636 -3.68113 -3.44117 6 C(13) 0.00270 3.03613 1.08337 1.01274 7 H(1) -0.00009 -0.41083 -0.14659 -0.13704 8 C(13) -0.00035 -0.39071 -0.13941 -0.13033 9 H(1) 0.00003 0.11903 0.04247 0.03970 10 H(1) 0.00005 0.21910 0.07818 0.07308 11 C(13) 0.00000 0.00556 0.00198 0.00185 12 H(1) 0.00006 0.26847 0.09580 0.08955 13 H(1) 0.00000 0.02000 0.00714 0.00667 14 H(1) 0.00004 0.17014 0.06071 0.05675 15 C(13) -0.00096 -1.08115 -0.38578 -0.36063 16 H(1) -0.00048 -2.14453 -0.76522 -0.71534 17 H(1) -0.00012 -0.54811 -0.19558 -0.18283 18 H(1) -0.00006 -0.28018 -0.09998 -0.09346 19 O(17) 0.03945 -23.91354 -8.53294 -7.97670 20 O(17) 0.03826 -23.19302 -8.27585 -7.73636 21 O(17) 0.00133 -0.80672 -0.28786 -0.26909 22 O(17) 0.00042 -0.25737 -0.09184 -0.08585 23 H(1) -0.00003 -0.12290 -0.04385 -0.04099 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007655 0.013286 -0.005631 2 Atom -0.012840 0.015894 -0.003054 3 Atom -0.003017 0.005234 -0.002217 4 Atom -0.003380 0.008171 -0.004791 5 Atom -0.004331 0.005433 -0.001102 6 Atom 0.016091 -0.011355 -0.004737 7 Atom 0.009110 -0.003386 -0.005723 8 Atom 0.005293 -0.003678 -0.001615 9 Atom 0.006435 -0.004533 -0.001901 10 Atom 0.001800 -0.002496 0.000696 11 Atom 0.003007 -0.001588 -0.001419 12 Atom 0.002002 -0.001071 -0.000931 13 Atom 0.003627 -0.001820 -0.001808 14 Atom 0.001714 -0.000936 -0.000778 15 Atom -0.003802 -0.001128 0.004930 16 Atom -0.001845 0.000002 0.001842 17 Atom -0.003686 -0.004169 0.007855 18 Atom -0.003754 -0.001131 0.004885 19 Atom 0.928981 -0.104305 -0.824676 20 Atom 1.743766 -0.258945 -1.484820 21 Atom -0.000199 0.001325 -0.001126 22 Atom 0.007294 -0.002045 -0.005249 23 Atom 0.000480 0.000820 -0.001300 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002802 -0.000673 -0.002287 2 Atom -0.001630 0.003063 -0.006927 3 Atom 0.001660 0.000716 0.002029 4 Atom -0.005259 -0.001067 0.002824 5 Atom 0.006505 0.004119 0.007871 6 Atom 0.005277 -0.009059 0.004788 7 Atom 0.009948 0.000318 0.000252 8 Atom 0.000033 0.004537 0.000344 9 Atom -0.005616 0.006698 -0.002735 10 Atom 0.000180 0.003564 0.000074 11 Atom -0.000405 0.001117 0.000023 12 Atom 0.000335 0.000732 0.000075 13 Atom -0.000659 0.000036 0.000045 14 Atom -0.000750 0.000923 -0.000239 15 Atom 0.000673 0.002711 0.005658 16 Atom 0.000863 0.001409 0.003131 17 Atom 0.000359 0.002835 0.002200 18 Atom -0.001179 -0.001933 0.005232 19 Atom -1.046111 0.226942 -0.116560 20 Atom -2.006305 0.403561 -0.257075 21 Atom 0.001285 0.002386 -0.001645 22 Atom 0.005970 -0.003144 -0.001290 23 Atom 0.001550 0.000026 -0.000193 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0081 -4.314 -1.539 -1.439 0.9800 -0.1108 0.1654 1 H(1) Bbb -0.0059 -3.123 -1.114 -1.042 -0.1495 0.1389 0.9790 Bcc 0.0139 7.437 2.654 2.481 0.1314 0.9841 -0.1195 Baa -0.0137 -1.842 -0.657 -0.614 0.9587 -0.0137 -0.2841 2 C(13) Bbb -0.0046 -0.622 -0.222 -0.207 0.2728 0.3270 0.9048 Bcc 0.0184 2.463 0.879 0.822 -0.0805 0.9449 -0.3172 Baa -0.0035 -1.852 -0.661 -0.618 0.9185 -0.0852 -0.3860 3 H(1) Bbb -0.0026 -1.402 -0.500 -0.468 0.3453 -0.3022 0.8885 Bcc 0.0061 3.255 1.161 1.086 0.1924 0.9494 0.2481 Baa -0.0054 -2.895 -1.033 -0.966 0.8161 0.4019 -0.4153 4 H(1) Bbb -0.0054 -2.862 -1.021 -0.955 0.4567 -0.0082 0.8896 Bcc 0.0108 5.758 2.054 1.920 -0.3541 0.9157 0.1902 Baa -0.0076 -1.020 -0.364 -0.340 0.9130 -0.3957 -0.0994 5 C(13) Bbb -0.0063 -0.850 -0.303 -0.284 -0.1249 -0.5030 0.8552 Bcc 0.0139 1.870 0.667 0.624 0.3884 0.7684 0.5087 Baa -0.0165 -2.209 -0.788 -0.737 -0.2789 0.7942 -0.5398 6 C(13) Bbb -0.0034 -0.453 -0.162 -0.151 0.1993 0.5978 0.7765 Bcc 0.0198 2.662 0.950 0.888 0.9394 0.1090 -0.3250 Baa -0.0089 -4.742 -1.692 -1.582 -0.4834 0.8752 -0.0211 7 H(1) Bbb -0.0057 -3.057 -1.091 -1.020 -0.0274 0.0089 0.9996 Bcc 0.0146 7.799 2.783 2.601 0.8750 0.4837 0.0197 Baa -0.0041 -0.547 -0.195 -0.183 -0.3490 -0.5934 0.7253 8 C(13) Bbb -0.0035 -0.465 -0.166 -0.155 -0.2754 0.8047 0.5259 Bcc 0.0075 1.012 0.361 0.338 0.8957 0.0162 0.4443 Baa -0.0069 -3.683 -1.314 -1.229 0.4078 0.9118 -0.0475 9 H(1) Bbb -0.0055 -2.958 -1.056 -0.987 -0.3941 0.2227 0.8917 Bcc 0.0124 6.641 2.370 2.215 0.8236 -0.3449 0.4502 Baa -0.0025 -1.346 -0.480 -0.449 -0.2436 0.9376 0.2482 10 H(1) Bbb -0.0023 -1.247 -0.445 -0.416 -0.6036 -0.3469 0.7179 Bcc 0.0049 2.593 0.925 0.865 0.7592 0.0251 0.6504 Baa -0.0018 -0.238 -0.085 -0.079 -0.2298 -0.6011 0.7654 11 C(13) Bbb -0.0015 -0.205 -0.073 -0.069 -0.0771 0.7952 0.6014 Bcc 0.0033 0.443 0.158 0.148 0.9702 -0.0792 0.2291 Baa -0.0011 -0.592 -0.211 -0.197 -0.2053 0.8512 0.4830 12 H(1) Bbb -0.0011 -0.587 -0.210 -0.196 -0.1439 -0.5145 0.8453 Bcc 0.0022 1.179 0.421 0.393 0.9680 0.1041 0.2281 Baa -0.0019 -1.024 -0.365 -0.342 0.1107 0.9094 -0.4010 13 H(1) Bbb -0.0018 -0.953 -0.340 -0.318 0.0424 0.3988 0.9161 Bcc 0.0037 1.977 0.706 0.660 0.9929 -0.1184 0.0055 Baa -0.0011 -0.605 -0.216 -0.202 0.2750 0.9590 -0.0687 14 H(1) Bbb -0.0011 -0.577 -0.206 -0.192 -0.2743 0.1468 0.9504 Bcc 0.0022 1.182 0.422 0.394 0.9215 -0.2424 0.3034 Baa -0.0052 -0.704 -0.251 -0.235 0.6595 0.5685 -0.4919 15 C(13) Bbb -0.0036 -0.488 -0.174 -0.163 0.7227 -0.6595 0.2068 Bcc 0.0089 1.192 0.425 0.398 0.2068 0.4919 0.8458 Baa -0.0025 -1.311 -0.468 -0.437 0.5942 0.5449 -0.5916 16 H(1) Bbb -0.0021 -1.147 -0.409 -0.382 0.7654 -0.6092 0.2077 Bcc 0.0046 2.457 0.877 0.820 0.2472 0.5762 0.7790 Baa -0.0046 -2.467 -0.880 -0.823 0.4182 0.8735 -0.2490 17 H(1) Bbb -0.0043 -2.278 -0.813 -0.760 0.8810 -0.4569 -0.1231 Bcc 0.0089 4.745 1.693 1.583 0.2213 0.1679 0.9606 Baa -0.0042 -2.252 -0.804 -0.751 0.7574 0.6225 -0.1970 18 H(1) Bbb -0.0041 -2.196 -0.783 -0.732 0.6265 -0.6078 0.4879 Bcc 0.0083 4.448 1.587 1.484 -0.1840 0.4929 0.8504 Baa -0.8555 61.904 22.089 20.649 -0.1922 -0.1164 0.9744 19 O(17) Bbb -0.7502 54.282 19.369 18.107 0.4987 0.8436 0.1991 Bcc 1.6057 -116.186 -41.458 -38.755 0.8452 -0.5242 0.1041 Baa -1.5365 111.184 39.673 37.087 0.0011 0.1989 0.9800 20 O(17) Bbb -1.4988 108.453 38.699 36.176 0.5337 0.8287 -0.1687 Bcc 3.0354 -219.637 -78.372 -73.263 0.8457 -0.5232 0.1053 Baa -0.0039 0.284 0.101 0.095 -0.5883 0.3696 0.7192 21 O(17) Bbb 0.0018 -0.127 -0.045 -0.043 0.7976 0.1190 0.5913 Bcc 0.0022 -0.156 -0.056 -0.052 0.1329 0.9215 -0.3648 Baa -0.0060 0.434 0.155 0.145 0.2678 -0.0915 0.9591 22 O(17) Bbb -0.0049 0.355 0.127 0.119 -0.3901 0.9000 0.1948 Bcc 0.0109 -0.790 -0.282 -0.263 0.8810 0.4263 -0.2054 Baa -0.0014 -0.722 -0.258 -0.241 -0.2126 0.2359 0.9482 23 H(1) Bbb -0.0009 -0.459 -0.164 -0.153 0.7153 -0.6236 0.3155 Bcc 0.0022 1.181 0.422 0.394 0.6657 0.7453 -0.0361 --------------------------------------------------------------------------------- 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 -0.000073405 -0.000297887 0.003694129 2 6 0.000807615 -0.000709292 0.000790390 3 1 -0.001023163 -0.003434308 -0.000962337 4 1 0.003853221 -0.000557031 -0.000233617 5 6 -0.002122158 -0.005213841 -0.002440321 6 6 0.001918846 0.005357510 0.002133942 7 1 -0.000419183 -0.000208550 0.002790983 8 6 -0.000377284 0.000392411 -0.000644058 9 1 0.001990959 0.003289247 0.000248771 10 1 -0.000366389 -0.000108515 -0.003721319 11 6 -0.000907134 0.000029882 0.000084431 12 1 -0.002686031 -0.002687926 -0.000296443 13 1 -0.000442542 0.000994776 0.003933158 14 1 -0.001924807 0.003461518 -0.001752292 15 6 0.000670471 0.000305681 -0.001109440 16 1 -0.001629619 -0.002690757 -0.002071996 17 1 -0.000664746 0.002796942 -0.002226849 18 1 0.003667013 -0.000500300 -0.001177864 19 8 0.004337202 0.003609386 -0.016609043 20 8 0.000402788 0.004452913 0.020872925 21 8 0.007845659 -0.003757468 -0.012438737 22 8 -0.016352225 0.006133710 0.006847927 23 1 0.003494911 -0.010658102 0.004287660 ------------------------------------------------------------------- Cartesian Forces: Max 0.020872925 RMS 0.005023932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021283956 RMS 0.003733793 Search for a local minimum. Step number 1 out of a maximum of 123 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 0.00314 0.00347 0.00407 0.00408 Eigenvalues --- 0.00420 0.00526 0.01108 0.03456 0.03679 Eigenvalues --- 0.03918 0.04688 0.04805 0.05431 0.05547 Eigenvalues --- 0.05562 0.05610 0.05750 0.05765 0.06295 Eigenvalues --- 0.06850 0.07770 0.08425 0.12272 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16285 Eigenvalues --- 0.16954 0.17082 0.19683 0.21942 0.25000 Eigenvalues --- 0.25000 0.27115 0.29045 0.29272 0.29697 Eigenvalues --- 0.29781 0.32680 0.33990 0.34004 0.34020 Eigenvalues --- 0.34103 0.34216 0.34241 0.34259 0.34272 Eigenvalues --- 0.34326 0.34387 0.34397 0.34422 0.37200 Eigenvalues --- 0.39026 0.52368 0.61648 RFO step: Lambda=-4.10014111D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03488393 RMS(Int)= 0.00074510 Iteration 2 RMS(Cart)= 0.00075959 RMS(Int)= 0.00000973 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06682 -0.00363 0.00000 -0.01043 -0.01043 2.05639 R2 2.06624 -0.00366 0.00000 -0.01051 -0.01051 2.05573 R3 2.06968 -0.00385 0.00000 -0.01113 -0.01113 2.05855 R4 2.88572 -0.00691 0.00000 -0.02296 -0.02296 2.86277 R5 2.94116 -0.00856 0.00000 -0.03110 -0.03110 2.91006 R6 2.88402 -0.00685 0.00000 -0.02268 -0.02268 2.86134 R7 2.82917 -0.01019 0.00000 -0.03079 -0.03079 2.79838 R8 2.06924 -0.00279 0.00000 -0.00804 -0.00804 2.06120 R9 2.89438 -0.00724 0.00000 -0.02438 -0.02438 2.87000 R10 2.72899 -0.00966 0.00000 -0.02449 -0.02449 2.70450 R11 2.07348 -0.00383 0.00000 -0.01114 -0.01114 2.06234 R12 2.07324 -0.00370 0.00000 -0.01076 -0.01076 2.06247 R13 2.89908 -0.00649 0.00000 -0.02205 -0.02205 2.87704 R14 2.06784 -0.00378 0.00000 -0.01088 -0.01088 2.05696 R15 2.07296 -0.00403 0.00000 -0.01172 -0.01172 2.06124 R16 2.07156 -0.00432 0.00000 -0.01252 -0.01252 2.05905 R17 2.06874 -0.00372 0.00000 -0.01071 -0.01071 2.05803 R18 2.06664 -0.00356 0.00000 -0.01023 -0.01023 2.05641 R19 2.06894 -0.00385 0.00000 -0.01109 -0.01109 2.05785 R20 2.49660 -0.02128 0.00000 -0.03430 -0.03430 2.46230 R21 2.75546 -0.01757 0.00000 -0.04671 -0.04671 2.70875 R22 1.84248 -0.01199 0.00000 -0.02272 -0.02272 1.81977 A1 1.90248 0.00060 0.00000 0.00269 0.00267 1.90515 A2 1.89412 0.00075 0.00000 0.00508 0.00507 1.89920 A3 1.93908 -0.00080 0.00000 -0.00514 -0.00515 1.93393 A4 1.89390 0.00063 0.00000 0.00432 0.00432 1.89822 A5 1.91461 -0.00059 0.00000 -0.00386 -0.00387 1.91074 A6 1.91892 -0.00053 0.00000 -0.00273 -0.00273 1.91618 A7 1.95721 -0.00052 0.00000 -0.00581 -0.00582 1.95140 A8 1.95801 0.00058 0.00000 0.00265 0.00261 1.96061 A9 1.88849 0.00020 0.00000 0.00496 0.00495 1.89343 A10 1.99080 -0.00042 0.00000 -0.00544 -0.00545 1.98536 A11 1.85898 0.00018 0.00000 0.00122 0.00124 1.86023 A12 1.79745 0.00006 0.00000 0.00397 0.00396 1.80141 A13 1.86798 0.00047 0.00000 0.00141 0.00141 1.86939 A14 2.01198 -0.00159 0.00000 -0.01065 -0.01066 2.00132 A15 1.83225 0.00015 0.00000 -0.00179 -0.00180 1.83045 A16 1.92680 0.00037 0.00000 0.00305 0.00303 1.92983 A17 1.88027 -0.00004 0.00000 0.00622 0.00621 1.88648 A18 1.93766 0.00069 0.00000 0.00255 0.00251 1.94017 A19 1.89195 0.00016 0.00000 -0.00136 -0.00135 1.89059 A20 1.89755 0.00015 0.00000 -0.00179 -0.00179 1.89576 A21 1.97912 -0.00138 0.00000 -0.00740 -0.00740 1.97172 A22 1.86746 -0.00006 0.00000 0.00377 0.00375 1.87121 A23 1.91262 0.00061 0.00000 0.00394 0.00392 1.91654 A24 1.91176 0.00059 0.00000 0.00339 0.00337 1.91513 A25 1.94563 -0.00054 0.00000 -0.00366 -0.00366 1.94197 A26 1.94097 -0.00067 0.00000 -0.00416 -0.00417 1.93680 A27 1.92512 -0.00015 0.00000 -0.00042 -0.00042 1.92470 A28 1.88094 0.00054 0.00000 0.00239 0.00238 1.88332 A29 1.88745 0.00038 0.00000 0.00245 0.00245 1.88990 A30 1.88145 0.00051 0.00000 0.00386 0.00386 1.88532 A31 1.91199 -0.00062 0.00000 -0.00400 -0.00401 1.90798 A32 1.94676 -0.00080 0.00000 -0.00503 -0.00504 1.94172 A33 1.92506 -0.00045 0.00000 -0.00238 -0.00238 1.92268 A34 1.89282 0.00066 0.00000 0.00332 0.00330 1.89612 A35 1.89473 0.00058 0.00000 0.00384 0.00383 1.89856 A36 1.89143 0.00070 0.00000 0.00466 0.00466 1.89609 A37 1.98099 -0.00406 0.00000 -0.01597 -0.01597 1.96502 A38 1.89632 -0.00259 0.00000 -0.01021 -0.01021 1.88611 A39 1.74796 -0.00087 0.00000 -0.00529 -0.00529 1.74267 D1 0.90599 0.00010 0.00000 0.00088 0.00088 0.90688 D2 -3.11015 -0.00043 0.00000 -0.00943 -0.00943 -3.11958 D3 -1.13919 0.00006 0.00000 -0.00036 -0.00035 -1.13954 D4 -1.19870 0.00025 0.00000 0.00338 0.00338 -1.19533 D5 1.06834 -0.00028 0.00000 -0.00693 -0.00694 1.06140 D6 3.03930 0.00021 0.00000 0.00214 0.00214 3.04144 D7 3.00308 0.00017 0.00000 0.00212 0.00213 3.00521 D8 -1.01306 -0.00035 0.00000 -0.00818 -0.00819 -1.02124 D9 0.95790 0.00013 0.00000 0.00088 0.00089 0.95879 D10 -0.95214 -0.00022 0.00000 -0.01178 -0.01177 -0.96391 D11 -3.10259 0.00001 0.00000 -0.00962 -0.00960 -3.11219 D12 1.04294 0.00001 0.00000 -0.00496 -0.00495 1.03798 D13 3.08104 -0.00019 0.00000 -0.00546 -0.00547 3.07558 D14 0.93060 0.00004 0.00000 -0.00329 -0.00330 0.92730 D15 -1.20706 0.00004 0.00000 0.00137 0.00134 -1.20572 D16 1.11062 -0.00015 0.00000 -0.00823 -0.00822 1.10239 D17 -1.03983 0.00008 0.00000 -0.00606 -0.00605 -1.04589 D18 3.10570 0.00007 0.00000 -0.00140 -0.00141 3.10429 D19 -1.21853 0.00030 0.00000 0.00371 0.00372 -1.21481 D20 2.96884 0.00041 0.00000 0.00542 0.00543 2.97427 D21 0.86603 0.00035 0.00000 0.00447 0.00448 0.87051 D22 1.03107 -0.00028 0.00000 -0.00689 -0.00689 1.02418 D23 -1.06475 -0.00017 0.00000 -0.00517 -0.00518 -1.06993 D24 3.11563 -0.00023 0.00000 -0.00613 -0.00613 3.10950 D25 3.03799 -0.00023 0.00000 -0.00557 -0.00557 3.03242 D26 0.94217 -0.00012 0.00000 -0.00385 -0.00386 0.93831 D27 -1.16064 -0.00018 0.00000 -0.00480 -0.00481 -1.16545 D28 0.99773 -0.00023 0.00000 0.01592 0.01592 1.01365 D29 -1.10972 0.00017 0.00000 0.01943 0.01943 -1.09029 D30 3.07348 0.00054 0.00000 0.02315 0.02315 3.09663 D31 0.85274 0.00012 0.00000 0.00630 0.00629 0.85903 D32 -1.17147 0.00003 0.00000 0.00353 0.00354 -1.16793 D33 2.98076 0.00010 0.00000 0.00545 0.00545 2.98621 D34 -1.26620 0.00036 0.00000 0.00977 0.00977 -1.25642 D35 2.99278 0.00027 0.00000 0.00700 0.00701 2.99980 D36 0.86183 0.00034 0.00000 0.00892 0.00893 0.87076 D37 2.93298 -0.00028 0.00000 -0.00162 -0.00163 2.93134 D38 0.90877 -0.00037 0.00000 -0.00439 -0.00439 0.90438 D39 -1.22218 -0.00031 0.00000 -0.00247 -0.00248 -1.22466 D40 -2.50597 -0.00048 0.00000 0.00783 0.00782 -2.49815 D41 -0.51950 0.00011 0.00000 0.01129 0.01128 -0.50822 D42 1.59215 0.00097 0.00000 0.02056 0.02057 1.61272 D43 1.05933 -0.00003 0.00000 0.00372 0.00372 1.06305 D44 -1.04023 0.00011 0.00000 0.00600 0.00599 -1.03424 D45 -3.12676 0.00000 0.00000 0.00412 0.00412 -3.12264 D46 -3.10740 -0.00032 0.00000 -0.00021 -0.00021 -3.10761 D47 1.07622 -0.00019 0.00000 0.00207 0.00206 1.07828 D48 -1.01031 -0.00030 0.00000 0.00019 0.00019 -1.01012 D49 -1.06369 0.00030 0.00000 0.00861 0.00862 -1.05507 D50 3.11993 0.00043 0.00000 0.01089 0.01089 3.13082 D51 1.03340 0.00032 0.00000 0.00901 0.00902 1.04242 D52 2.05312 -0.00089 0.00000 -0.09502 -0.09502 1.95810 Item Value Threshold Converged? Maximum Force 0.021284 0.000450 NO RMS Force 0.003734 0.000300 NO Maximum Displacement 0.165251 0.001800 NO RMS Displacement 0.034759 0.001200 NO Predicted change in Energy=-2.097913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.469539 1.331529 -1.530109 2 6 0 -1.657730 1.394454 -0.460159 3 1 0 -1.223148 2.314236 -0.074745 4 1 0 -2.733975 1.418801 -0.293556 5 6 0 -1.053462 0.208440 0.263155 6 6 0 0.431762 0.015893 -0.095238 7 1 0 0.492120 -0.062983 -1.181447 8 6 0 1.092845 -1.181816 0.564336 9 1 0 0.453959 -2.053395 0.411999 10 1 0 1.144246 -1.003057 1.639784 11 6 0 2.487625 -1.463531 0.022931 12 1 0 3.155033 -0.620758 0.193576 13 1 0 2.458247 -1.656110 -1.050295 14 1 0 2.912274 -2.340170 0.511199 15 6 0 -1.321518 0.245461 1.752932 16 1 0 -0.751453 1.057780 2.201506 17 1 0 -1.030157 -0.688463 2.229468 18 1 0 -2.380772 0.415747 1.939577 19 8 0 -1.756884 -1.018091 -0.176956 20 8 0 -1.686880 -1.200194 -1.465261 21 8 0 1.065852 1.237336 0.297477 22 8 0 2.083452 1.539605 -0.665738 23 1 0 1.700958 2.326519 -1.067978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088195 0.000000 3 H 1.773275 1.087843 0.000000 4 H 1.770728 1.089335 1.769825 0.000000 5 C 2.156443 1.514911 2.139474 2.144534 0.000000 6 C 2.721158 2.529739 2.832230 3.468338 1.539938 7 H 2.431941 2.695596 3.133385 3.659470 2.132925 8 C 4.155649 3.905435 4.242007 4.705713 2.574908 9 H 4.350786 4.136128 4.703807 4.766222 2.722199 10 H 4.725504 4.243689 4.421380 4.964252 2.862299 11 C 5.087578 5.058204 5.296310 5.972697 3.923326 12 H 5.307465 5.258436 5.277751 6.251201 4.289970 13 H 4.958197 5.157080 5.501637 6.081685 4.187338 14 H 6.070305 5.981295 6.253682 6.830638 4.720593 15 C 3.461187 2.516147 2.762229 2.749523 1.514154 16 H 3.809927 2.831810 2.642441 3.207190 2.137708 17 H 4.290437 3.459261 3.789834 3.702595 2.161334 18 H 3.702395 2.690612 3.000307 2.473409 2.148283 19 O 2.726592 2.431134 3.376347 2.628068 1.480837 20 O 2.541862 2.782675 3.807860 3.054248 2.317949 21 O 3.126843 2.831359 2.556909 3.849796 2.356119 22 O 3.662537 3.749636 3.447162 4.833292 3.532007 23 H 3.354940 3.538217 3.088213 4.592637 3.720888 6 7 8 9 10 6 C 0.000000 7 H 1.090740 0.000000 8 C 1.518741 2.158799 0.000000 9 H 2.130665 2.549954 1.091344 0.000000 10 H 2.134524 3.044397 1.091414 1.757032 0.000000 11 C 2.535593 2.719210 1.522463 2.152931 2.151956 12 H 2.811573 3.048427 2.169071 3.065283 2.506179 13 H 2.795419 2.533952 2.167097 2.512630 3.064246 14 H 3.474441 3.729313 2.157529 2.476973 2.487468 15 C 2.557817 3.463380 3.046150 3.199243 2.766151 16 H 2.785778 3.774514 3.331298 3.786127 2.855916 17 H 2.835063 3.787201 2.742845 2.714560 2.274803 18 H 3.494381 4.268897 4.063189 4.057814 3.811644 19 O 2.421976 2.641827 2.949114 2.511284 3.423058 20 O 2.800799 2.474236 3.441871 2.972415 4.206596 21 O 1.431160 2.051149 2.433976 3.349095 2.612910 22 O 2.318458 2.316588 3.146509 4.089794 3.558465 23 H 2.809996 2.680276 3.916971 4.788421 4.327584 11 12 13 14 15 11 C 0.000000 12 H 1.088494 0.000000 13 H 1.090763 1.762010 0.000000 14 H 1.089600 1.765274 1.764183 0.000000 15 C 4.519196 4.818863 5.075498 5.113940 0.000000 16 H 4.647023 4.702117 5.314281 5.275044 1.089062 17 H 4.224255 4.654595 4.884890 4.606880 1.088205 18 H 5.559362 5.896440 6.053762 6.136096 1.088968 19 O 4.272497 4.941872 4.351680 4.901274 2.347462 20 O 4.439657 5.150885 4.190721 5.134020 3.546854 21 O 3.064556 2.797854 3.482425 4.031563 2.966766 22 O 3.107483 2.560054 3.240517 4.138210 4.372481 23 H 4.021618 3.520269 4.054026 5.073369 4.628574 16 17 18 19 20 16 H 0.000000 17 H 1.768565 0.000000 18 H 1.770732 1.768467 0.000000 19 O 3.313188 2.535284 2.631510 0.000000 20 O 4.406660 3.787371 3.832189 1.302993 0.000000 21 O 2.638212 3.440137 3.905216 3.644156 4.077540 22 O 4.060779 4.800111 5.289614 4.639924 4.728756 23 H 4.279433 5.236627 5.418206 4.892546 4.906423 21 22 23 21 O 0.000000 22 O 1.433408 0.000000 23 H 1.858533 0.962980 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.484457 1.331284 -1.518090 2 6 0 -1.671162 1.384020 -0.447329 3 1 0 -1.242227 2.303540 -0.055028 4 1 0 -2.747249 1.399563 -0.278666 5 6 0 -1.057459 0.196229 0.265045 6 6 0 0.428410 0.016906 -0.097508 7 1 0 0.487367 -0.052525 -1.184438 8 6 0 1.098893 -1.181656 0.550933 9 1 0 0.465744 -2.056322 0.392456 10 1 0 1.150987 -1.011488 1.627740 11 6 0 2.494607 -1.449246 0.004789 12 1 0 3.156508 -0.603340 0.181284 13 1 0 2.464634 -1.633099 -1.069950 14 1 0 2.926147 -2.326963 0.485010 15 6 0 -1.323098 0.219024 1.755541 16 1 0 -0.757831 1.031498 2.209870 17 1 0 -1.024470 -0.716796 2.223786 18 1 0 -2.383162 0.380450 1.945430 19 8 0 -1.753216 -1.031421 -0.184037 20 8 0 -1.684266 -1.202328 -1.473931 21 8 0 1.054787 1.239386 0.304257 22 8 0 2.068560 1.556652 -0.658170 23 1 0 1.679945 2.344225 -1.053187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6419802 1.0095032 0.8590920 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.4989195561 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 614.4829401794 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.005250 0.000184 -0.003825 Ang= -0.74 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) = -537.179906159 A.U. after 17 cycles NFock= 17 Conv=0.33D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000103637 0.000127538 -0.000078273 2 6 -0.000521875 0.000790717 0.000041097 3 1 -0.000260436 -0.000029675 -0.000056907 4 1 -0.000060371 0.000332244 -0.000220032 5 6 -0.002197815 -0.004304345 -0.000074872 6 6 -0.000601743 0.002905844 0.002976634 7 1 0.000181499 -0.000225488 0.000183145 8 6 0.000459356 -0.000671884 -0.000531231 9 1 0.000204428 -0.000113342 0.000216856 10 1 0.000053692 -0.000082707 -0.000143273 11 6 0.000161835 -0.000633624 0.000368633 12 1 0.000150454 -0.000136602 -0.000006965 13 1 0.000113209 0.000068430 0.000005823 14 1 0.000360554 0.000059966 -0.000206259 15 6 0.000216438 0.000910829 0.000898094 16 1 -0.000184983 -0.000115084 0.000316246 17 1 -0.000343014 0.000198100 0.000101350 18 1 0.000021333 0.000054013 0.000248999 19 8 0.001343398 0.002277851 -0.005394411 20 8 -0.001369566 -0.001140844 0.003733346 21 8 0.004685806 -0.002942416 -0.004877507 22 8 -0.004254309 0.002875218 0.003827337 23 1 0.001945748 -0.000204740 -0.001327829 ------------------------------------------------------------------- Cartesian Forces: Max 0.005394411 RMS 0.001704514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006332935 RMS 0.001076287 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.01D-03 DEPred=-2.10D-03 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 5.0454D-01 4.5793D-01 Trust test= 9.58D-01 RLast= 1.53D-01 DXMaxT set to 4.58D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00314 0.00347 0.00408 0.00409 Eigenvalues --- 0.00420 0.00530 0.01107 0.03502 0.03702 Eigenvalues --- 0.03989 0.04751 0.04828 0.05471 0.05564 Eigenvalues --- 0.05606 0.05658 0.05787 0.05800 0.06284 Eigenvalues --- 0.06824 0.07694 0.08356 0.12215 0.15731 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16179 0.16265 Eigenvalues --- 0.16922 0.16970 0.19680 0.21970 0.23809 Eigenvalues --- 0.25042 0.27547 0.29105 0.29451 0.29741 Eigenvalues --- 0.30876 0.33209 0.33995 0.34010 0.34059 Eigenvalues --- 0.34146 0.34226 0.34245 0.34266 0.34308 Eigenvalues --- 0.34361 0.34387 0.34414 0.35571 0.37029 Eigenvalues --- 0.40128 0.52242 0.58800 RFO step: Lambda=-5.71730676D-04 EMin= 2.30256474D-03 Quartic linear search produced a step of -0.03460. Iteration 1 RMS(Cart)= 0.01401241 RMS(Int)= 0.00019985 Iteration 2 RMS(Cart)= 0.00025351 RMS(Int)= 0.00001079 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05639 0.00005 0.00036 -0.00165 -0.00129 2.05510 R2 2.05573 -0.00015 0.00036 -0.00223 -0.00186 2.05386 R3 2.05855 0.00003 0.00039 -0.00182 -0.00144 2.05711 R4 2.86277 0.00148 0.00079 0.00085 0.00165 2.86441 R5 2.91006 0.00311 0.00108 0.00569 0.00676 2.91682 R6 2.86134 0.00162 0.00078 0.00132 0.00210 2.86344 R7 2.79838 -0.00044 0.00107 -0.00659 -0.00552 2.79286 R8 2.06120 -0.00016 0.00028 -0.00182 -0.00155 2.05965 R9 2.87000 0.00172 0.00084 0.00144 0.00229 2.87229 R10 2.70450 0.00017 0.00085 -0.00380 -0.00295 2.70155 R11 2.06234 -0.00006 0.00039 -0.00209 -0.00170 2.06064 R12 2.06247 -0.00015 0.00037 -0.00228 -0.00191 2.06056 R13 2.87704 0.00078 0.00076 -0.00121 -0.00045 2.87659 R14 2.05696 -0.00001 0.00038 -0.00191 -0.00154 2.05542 R15 2.06124 -0.00002 0.00041 -0.00208 -0.00167 2.05957 R16 2.05905 0.00000 0.00043 -0.00216 -0.00172 2.05732 R17 2.05803 -0.00005 0.00037 -0.00199 -0.00162 2.05641 R18 2.05641 -0.00022 0.00035 -0.00237 -0.00202 2.05439 R19 2.05785 0.00003 0.00038 -0.00182 -0.00144 2.05641 R20 2.46230 -0.00361 0.00119 -0.01152 -0.01034 2.45196 R21 2.70875 -0.00275 0.00162 -0.01517 -0.01355 2.69520 R22 1.81977 -0.00039 0.00079 -0.00461 -0.00382 1.81594 A1 1.90515 -0.00012 -0.00009 -0.00022 -0.00031 1.90484 A2 1.89920 -0.00031 -0.00018 -0.00083 -0.00101 1.89819 A3 1.93393 0.00013 0.00018 0.00000 0.00018 1.93411 A4 1.89822 -0.00033 -0.00015 -0.00145 -0.00160 1.89662 A5 1.91074 0.00012 0.00013 -0.00006 0.00008 1.91082 A6 1.91618 0.00050 0.00009 0.00251 0.00260 1.91879 A7 1.95140 0.00005 0.00020 -0.00279 -0.00262 1.94878 A8 1.96061 -0.00043 -0.00009 -0.00653 -0.00664 1.95398 A9 1.89343 -0.00029 -0.00017 -0.00122 -0.00138 1.89205 A10 1.98536 0.00003 0.00019 -0.00119 -0.00104 1.98431 A11 1.86023 0.00048 -0.00004 0.00901 0.00896 1.86919 A12 1.80141 0.00021 -0.00014 0.00433 0.00418 1.80559 A13 1.86939 -0.00039 -0.00005 -0.00422 -0.00426 1.86513 A14 2.00132 0.00066 0.00037 0.00431 0.00465 2.00597 A15 1.83045 0.00069 0.00006 0.00913 0.00916 1.83961 A16 1.92983 -0.00036 -0.00010 -0.00759 -0.00769 1.92214 A17 1.88648 -0.00007 -0.00021 -0.00295 -0.00316 1.88332 A18 1.94017 -0.00052 -0.00009 0.00153 0.00138 1.94155 A19 1.89059 -0.00005 0.00005 0.00129 0.00133 1.89193 A20 1.89576 -0.00020 0.00006 -0.00085 -0.00079 1.89497 A21 1.97172 0.00077 0.00026 0.00269 0.00295 1.97466 A22 1.87121 0.00006 -0.00013 -0.00104 -0.00117 1.87005 A23 1.91654 -0.00034 -0.00014 -0.00089 -0.00103 1.91552 A24 1.91513 -0.00028 -0.00012 -0.00136 -0.00148 1.91365 A25 1.94197 0.00012 0.00013 -0.00016 -0.00003 1.94194 A26 1.93680 0.00002 0.00014 -0.00067 -0.00053 1.93628 A27 1.92470 0.00055 0.00001 0.00355 0.00356 1.92826 A28 1.88332 -0.00014 -0.00008 -0.00098 -0.00106 1.88226 A29 1.88990 -0.00035 -0.00008 -0.00160 -0.00168 1.88822 A30 1.88532 -0.00024 -0.00013 -0.00027 -0.00040 1.88492 A31 1.90798 0.00047 0.00014 0.00252 0.00265 1.91063 A32 1.94172 0.00024 0.00017 0.00065 0.00082 1.94254 A33 1.92268 0.00018 0.00008 0.00019 0.00028 1.92295 A34 1.89612 -0.00027 -0.00011 -0.00016 -0.00027 1.89585 A35 1.89856 -0.00034 -0.00013 -0.00151 -0.00164 1.89692 A36 1.89609 -0.00031 -0.00016 -0.00178 -0.00194 1.89415 A37 1.96502 0.00499 0.00055 0.01646 0.01701 1.98203 A38 1.88611 0.00633 0.00035 0.02262 0.02297 1.90908 A39 1.74267 0.00424 0.00018 0.02456 0.02475 1.76742 D1 0.90688 0.00021 -0.00003 0.00031 0.00027 0.90715 D2 -3.11958 -0.00007 0.00033 -0.00930 -0.00897 -3.12854 D3 -1.13954 -0.00023 0.00001 -0.00833 -0.00832 -1.14786 D4 -1.19533 0.00020 -0.00012 0.00062 0.00049 -1.19483 D5 1.06140 -0.00008 0.00024 -0.00899 -0.00875 1.05266 D6 3.04144 -0.00024 -0.00007 -0.00803 -0.00810 3.03334 D7 3.00521 0.00023 -0.00007 0.00090 0.00082 3.00603 D8 -1.02124 -0.00005 0.00028 -0.00871 -0.00842 -1.02966 D9 0.95879 -0.00021 -0.00003 -0.00774 -0.00777 0.95102 D10 -0.96391 -0.00027 0.00041 -0.00005 0.00036 -0.96355 D11 -3.11219 0.00005 0.00033 0.01000 0.01035 -3.10184 D12 1.03798 -0.00019 0.00017 -0.00101 -0.00086 1.03712 D13 3.07558 0.00026 0.00019 0.01253 0.01273 3.08831 D14 0.92730 0.00058 0.00011 0.02258 0.02271 0.95001 D15 -1.20572 0.00033 -0.00005 0.01157 0.01151 -1.19421 D16 1.10239 -0.00030 0.00028 0.00247 0.00276 1.10515 D17 -1.04589 0.00002 0.00021 0.01252 0.01274 -1.03314 D18 3.10429 -0.00022 0.00005 0.00150 0.00153 3.10582 D19 -1.21481 -0.00006 -0.00013 -0.00824 -0.00838 -1.22319 D20 2.97427 -0.00018 -0.00019 -0.01010 -0.01029 2.96398 D21 0.87051 -0.00008 -0.00015 -0.00842 -0.00858 0.86193 D22 1.02418 -0.00034 0.00024 -0.01896 -0.01872 1.00546 D23 -1.06993 -0.00047 0.00018 -0.02082 -0.02063 -1.09056 D24 3.10950 -0.00036 0.00021 -0.01914 -0.01892 3.09058 D25 3.03242 0.00037 0.00019 -0.00624 -0.00605 3.02637 D26 0.93831 0.00025 0.00013 -0.00809 -0.00796 0.93035 D27 -1.16545 0.00035 0.00017 -0.00642 -0.00625 -1.17169 D28 1.01365 0.00015 -0.00055 -0.00925 -0.00980 1.00385 D29 -1.09029 -0.00002 -0.00067 -0.01035 -0.01101 -1.10130 D30 3.09663 -0.00037 -0.00080 -0.01508 -0.01590 3.08073 D31 0.85903 -0.00047 -0.00022 -0.00883 -0.00905 0.84998 D32 -1.16793 -0.00041 -0.00012 -0.00784 -0.00796 -1.17590 D33 2.98621 -0.00043 -0.00019 -0.00728 -0.00747 2.97874 D34 -1.25642 -0.00015 -0.00034 -0.00058 -0.00091 -1.25734 D35 2.99980 -0.00009 -0.00024 0.00041 0.00017 2.99997 D36 0.87076 -0.00011 -0.00031 0.00097 0.00067 0.87142 D37 2.93134 0.00051 0.00006 0.00717 0.00722 2.93856 D38 0.90438 0.00057 0.00015 0.00816 0.00830 0.91269 D39 -1.22466 0.00055 0.00009 0.00871 0.00880 -1.21586 D40 -2.49815 0.00046 -0.00027 0.01461 0.01435 -2.48380 D41 -0.50822 0.00031 -0.00039 0.01286 0.01246 -0.49576 D42 1.61272 -0.00050 -0.00071 0.00248 0.00176 1.61447 D43 1.06305 -0.00005 -0.00013 0.00712 0.00699 1.07004 D44 -1.03424 0.00003 -0.00021 0.00891 0.00871 -1.02554 D45 -3.12264 -0.00004 -0.00014 0.00737 0.00723 -3.11542 D46 -3.10761 0.00017 0.00001 0.00995 0.00996 -3.09765 D47 1.07828 0.00025 -0.00007 0.01175 0.01168 1.08996 D48 -1.01012 0.00018 -0.00001 0.01020 0.01020 -0.99993 D49 -1.05507 -0.00012 -0.00030 0.00736 0.00706 -1.04801 D50 3.13082 -0.00004 -0.00038 0.00915 0.00878 3.13960 D51 1.04242 -0.00011 -0.00031 0.00761 0.00730 1.04972 D52 1.95810 -0.00018 0.00329 -0.05274 -0.04945 1.90865 Item Value Threshold Converged? Maximum Force 0.006333 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.051982 0.001800 NO RMS Displacement 0.013982 0.001200 NO Predicted change in Energy=-2.897917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.461298 1.327415 -1.531391 2 6 0 -1.656654 1.389672 -0.463381 3 1 0 -1.226006 2.309038 -0.075353 4 1 0 -2.733394 1.415428 -0.305383 5 6 0 -1.055691 0.203470 0.264191 6 6 0 0.435549 0.015638 -0.087046 7 1 0 0.497511 -0.061007 -1.172503 8 6 0 1.099829 -1.188045 0.561129 9 1 0 0.462456 -2.058824 0.404381 10 1 0 1.152948 -1.018023 1.636884 11 6 0 2.494159 -1.466616 0.017605 12 1 0 3.163587 -0.629170 0.200905 13 1 0 2.465222 -1.641917 -1.057694 14 1 0 2.918071 -2.350480 0.491234 15 6 0 -1.328579 0.254962 1.753794 16 1 0 -0.751603 1.062229 2.200570 17 1 0 -1.052742 -0.678338 2.238288 18 1 0 -2.385455 0.439756 1.935605 19 8 0 -1.762281 -1.018842 -0.172752 20 8 0 -1.714388 -1.215507 -1.454389 21 8 0 1.074188 1.233157 0.304793 22 8 0 2.084657 1.564752 -0.645546 23 1 0 1.692768 2.328486 -1.077484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087513 0.000000 3 H 1.771720 1.086857 0.000000 4 H 1.768917 1.088575 1.767391 0.000000 5 C 2.156823 1.515782 2.139560 2.146612 0.000000 6 C 2.721198 2.531187 2.832064 3.471207 1.543517 7 H 2.427643 2.692164 3.129115 3.656569 2.132246 8 C 4.155183 3.910555 4.247848 4.714076 2.582779 9 H 4.349098 4.139536 4.707363 4.773640 2.728075 10 H 4.730045 4.254641 4.434017 4.979732 2.873049 11 C 5.084450 5.061518 5.301304 5.978110 3.930829 12 H 5.312122 5.267990 5.289415 6.261876 4.301116 13 H 4.945592 5.151077 5.495471 6.077741 4.189231 14 H 6.066036 5.985661 6.261430 6.837815 4.729164 15 C 3.458353 2.512183 2.752368 2.749617 1.515267 16 H 3.808086 2.832485 2.638071 3.214349 2.139976 17 H 4.289573 3.455487 3.782508 3.698473 2.162094 18 H 3.696223 2.681161 2.980351 2.468810 2.148890 19 O 2.727895 2.428284 3.372219 2.624180 1.477916 20 O 2.556645 2.787899 3.816107 3.046375 2.323982 21 O 3.131955 2.841141 2.567669 3.860468 2.366070 22 O 3.662629 3.749832 3.440868 4.832351 3.541538 23 H 3.340106 3.532296 3.086079 4.584836 3.724220 6 7 8 9 10 6 C 0.000000 7 H 1.089922 0.000000 8 C 1.519951 2.153714 0.000000 9 H 2.132045 2.545400 1.090444 0.000000 10 H 2.134256 3.039430 1.090403 1.754739 0.000000 11 C 2.538878 2.716376 1.522227 2.151307 2.149918 12 H 2.817958 3.052380 2.168226 3.062911 2.501183 13 H 2.794498 2.526726 2.165845 2.514467 3.061382 14 H 3.477907 3.724087 2.159200 2.474400 2.490706 15 C 2.560882 3.463763 3.066249 3.222161 2.791439 16 H 2.781703 3.768231 3.343546 3.800158 2.876196 17 H 2.846716 3.797088 2.776009 2.750415 2.311307 18 H 3.497007 4.268793 4.084866 4.086336 3.838574 19 O 2.430627 2.650209 2.959541 2.522717 3.431230 20 O 2.829765 2.510941 3.461630 2.984101 4.220969 21 O 1.429598 2.046905 2.434869 3.349816 2.616960 22 O 2.330501 2.332340 3.162885 4.106602 3.570475 23 H 2.812620 2.673452 3.924617 4.791459 4.342617 11 12 13 14 15 11 C 0.000000 12 H 1.087681 0.000000 13 H 1.089878 1.759955 0.000000 14 H 1.088688 1.762804 1.762473 0.000000 15 C 4.537786 4.834533 5.088766 5.139691 0.000000 16 H 4.657828 4.710436 5.317580 5.294801 1.088205 17 H 4.258324 4.683031 4.916101 4.649260 1.087138 18 H 5.578854 5.911316 6.068136 6.164334 1.088206 19 O 4.284159 4.955365 4.363843 4.911195 2.349947 20 O 4.465612 5.184441 4.219992 5.151048 3.550150 21 O 3.063914 2.800829 3.472376 4.034491 2.971490 22 O 3.129960 2.587250 3.255368 4.161236 4.372935 23 H 4.030415 3.541936 4.044895 5.084778 4.630785 16 17 18 19 20 16 H 0.000000 17 H 1.766828 0.000000 18 H 1.768375 1.765751 0.000000 19 O 3.314360 2.536238 2.638375 0.000000 20 O 4.412908 3.789748 3.831747 1.297522 0.000000 21 O 2.637555 3.451962 3.906169 3.653095 4.106924 22 O 4.049356 4.815727 5.282978 4.658049 4.776694 23 H 4.280654 5.251015 5.410906 4.894947 4.930583 21 22 23 21 O 0.000000 22 O 1.426236 0.000000 23 H 1.868978 0.960956 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.469329 1.324153 -1.531084 2 6 0 -1.660583 1.386448 -0.462334 3 1 0 -1.228781 2.306013 -0.076065 4 1 0 -2.736715 1.411821 -0.300183 5 6 0 -1.056376 0.200543 0.263033 6 6 0 0.433565 0.013226 -0.093940 7 1 0 0.491365 -0.063507 -1.179620 8 6 0 1.100789 -1.190144 0.551787 9 1 0 0.463138 -2.061174 0.397590 10 1 0 1.157997 -1.019991 1.627313 11 6 0 2.493113 -1.468254 0.002913 12 1 0 3.162934 -0.630542 0.183542 13 1 0 2.460090 -1.643677 -1.072248 14 1 0 2.919178 -2.351913 0.474991 15 6 0 -1.323531 0.252087 1.753673 16 1 0 -0.745134 1.059613 2.198136 17 1 0 -1.045480 -0.681061 2.237193 18 1 0 -2.379766 0.436509 1.939544 19 8 0 -1.764196 -1.022075 -0.171055 20 8 0 -1.721178 -1.218854 -1.452848 21 8 0 1.073261 1.231022 0.295308 22 8 0 2.079931 1.562893 -0.658959 23 1 0 1.686095 2.326438 -1.089458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6380294 1.0042973 0.8515818 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 613.6627194672 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 613.6467411360 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.59D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003952 -0.001284 0.002960 Ang= 0.58 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) = -537.180165863 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000056296 0.000096366 -0.000643849 2 6 0.000144659 0.000401984 -0.000316725 3 1 0.000172780 0.000526758 0.000167792 4 1 -0.000493055 0.000048765 0.000002247 5 6 -0.000498065 -0.000851436 -0.000177211 6 6 0.000238294 0.000825019 -0.000452457 7 1 0.000032587 -0.000390539 -0.000963265 8 6 -0.000147182 -0.000086113 0.000195249 9 1 -0.000381678 -0.000414411 0.000003652 10 1 -0.000107598 0.000017069 0.000758663 11 6 -0.000169075 0.000147046 -0.000028799 12 1 0.000477071 0.000416104 0.000065037 13 1 0.000111737 -0.000106579 -0.000613124 14 1 0.000231618 -0.000433778 0.000232319 15 6 0.000110295 -0.000053379 0.000120305 16 1 0.000290227 0.000293036 0.000124858 17 1 0.000195084 -0.000609302 0.000360537 18 1 -0.000526509 0.000064369 0.000213460 19 8 0.000356346 0.000283684 0.001217749 20 8 0.000353804 0.000128347 -0.000760716 21 8 0.000999914 0.000243553 -0.000374416 22 8 -0.000342797 -0.001886790 0.001675098 23 1 -0.000992161 0.001340226 -0.000806404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001886790 RMS 0.000552310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001832383 RMS 0.000405852 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.60D-04 DEPred=-2.90D-04 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 9.84D-02 DXNew= 7.7015D-01 2.9521D-01 Trust test= 8.96D-01 RLast= 9.84D-02 DXMaxT set to 4.58D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00314 0.00347 0.00406 0.00411 Eigenvalues --- 0.00422 0.00496 0.01082 0.03484 0.03775 Eigenvalues --- 0.03996 0.04799 0.04826 0.05473 0.05542 Eigenvalues --- 0.05602 0.05651 0.05771 0.05789 0.06227 Eigenvalues --- 0.07022 0.07688 0.08389 0.12238 0.15724 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16039 0.16142 0.16290 Eigenvalues --- 0.16885 0.17180 0.19754 0.21971 0.23923 Eigenvalues --- 0.25374 0.27462 0.29105 0.29405 0.29774 Eigenvalues --- 0.30211 0.33689 0.33998 0.34016 0.34060 Eigenvalues --- 0.34143 0.34231 0.34263 0.34306 0.34344 Eigenvalues --- 0.34358 0.34386 0.34422 0.36276 0.37478 Eigenvalues --- 0.40245 0.53833 0.60059 RFO step: Lambda=-8.94922972D-05 EMin= 2.32529080D-03 Quartic linear search produced a step of -0.08265. Iteration 1 RMS(Cart)= 0.01912093 RMS(Int)= 0.00026954 Iteration 2 RMS(Cart)= 0.00027907 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05510 0.00062 0.00011 0.00130 0.00140 2.05650 R2 2.05386 0.00057 0.00015 0.00104 0.00119 2.05505 R3 2.05711 0.00049 0.00012 0.00093 0.00104 2.05815 R4 2.86441 0.00131 -0.00014 0.00435 0.00421 2.86862 R5 2.91682 0.00006 -0.00056 0.00175 0.00119 2.91802 R6 2.86344 0.00078 -0.00017 0.00283 0.00266 2.86610 R7 2.79286 -0.00081 0.00046 -0.00366 -0.00320 2.78966 R8 2.05965 0.00099 0.00013 0.00223 0.00236 2.06201 R9 2.87229 0.00063 -0.00019 0.00246 0.00227 2.87456 R10 2.70155 -0.00027 0.00024 -0.00140 -0.00116 2.70039 R11 2.06064 0.00055 0.00014 0.00104 0.00118 2.06182 R12 2.06056 0.00075 0.00016 0.00151 0.00167 2.06223 R13 2.87659 0.00071 0.00004 0.00207 0.00211 2.87870 R14 2.05542 0.00063 0.00013 0.00126 0.00138 2.05680 R15 2.05957 0.00062 0.00014 0.00122 0.00136 2.06093 R16 2.05732 0.00054 0.00014 0.00100 0.00115 2.05847 R17 2.05641 0.00042 0.00013 0.00071 0.00084 2.05725 R18 2.05439 0.00073 0.00017 0.00142 0.00159 2.05598 R19 2.05641 0.00056 0.00012 0.00111 0.00123 2.05764 R20 2.45196 0.00074 0.00085 -0.00146 -0.00061 2.45135 R21 2.69520 -0.00165 0.00112 -0.00738 -0.00626 2.68893 R22 1.81594 0.00183 0.00032 0.00220 0.00252 1.81846 A1 1.90484 -0.00012 0.00003 -0.00034 -0.00031 1.90452 A2 1.89819 -0.00017 0.00008 -0.00142 -0.00134 1.89685 A3 1.93411 0.00026 -0.00001 0.00161 0.00159 1.93570 A4 1.89662 -0.00007 0.00013 -0.00093 -0.00079 1.89583 A5 1.91082 0.00006 -0.00001 0.00049 0.00048 1.91130 A6 1.91879 0.00002 -0.00021 0.00053 0.00032 1.91910 A7 1.94878 -0.00003 0.00022 -0.00090 -0.00068 1.94810 A8 1.95398 0.00022 0.00055 0.00122 0.00177 1.95575 A9 1.89205 0.00015 0.00011 0.00164 0.00175 1.89381 A10 1.98431 -0.00015 0.00009 -0.00174 -0.00165 1.98267 A11 1.86919 -0.00023 -0.00074 -0.00144 -0.00218 1.86701 A12 1.80559 0.00004 -0.00035 0.00144 0.00110 1.80669 A13 1.86513 0.00015 0.00035 0.00021 0.00056 1.86569 A14 2.00597 -0.00027 -0.00038 -0.00139 -0.00178 2.00419 A15 1.83961 -0.00012 -0.00076 0.00015 -0.00060 1.83901 A16 1.92214 0.00003 0.00064 -0.00089 -0.00025 1.92189 A17 1.88332 0.00012 0.00026 0.00239 0.00265 1.88597 A18 1.94155 0.00012 -0.00011 -0.00017 -0.00028 1.94127 A19 1.89193 0.00001 -0.00011 0.00011 0.00000 1.89192 A20 1.89497 0.00006 0.00007 0.00003 0.00010 1.89506 A21 1.97466 -0.00017 -0.00024 0.00017 -0.00007 1.97459 A22 1.87005 -0.00010 0.00010 -0.00134 -0.00124 1.86881 A23 1.91552 0.00012 0.00008 0.00061 0.00069 1.91621 A24 1.91365 0.00008 0.00012 0.00032 0.00044 1.91409 A25 1.94194 0.00014 0.00000 0.00078 0.00078 1.94272 A26 1.93628 0.00016 0.00004 0.00087 0.00092 1.93719 A27 1.92826 -0.00004 -0.00029 0.00052 0.00023 1.92849 A28 1.88226 -0.00013 0.00009 -0.00075 -0.00067 1.88159 A29 1.88822 -0.00008 0.00014 -0.00102 -0.00088 1.88734 A30 1.88492 -0.00007 0.00003 -0.00051 -0.00047 1.88444 A31 1.91063 -0.00014 -0.00022 -0.00030 -0.00052 1.91012 A32 1.94254 0.00003 -0.00007 0.00024 0.00017 1.94271 A33 1.92295 0.00020 -0.00002 0.00145 0.00142 1.92438 A34 1.89585 0.00000 0.00002 -0.00054 -0.00052 1.89533 A35 1.89692 -0.00001 0.00014 -0.00021 -0.00007 1.89685 A36 1.89415 -0.00009 0.00016 -0.00068 -0.00052 1.89364 A37 1.98203 -0.00093 -0.00141 0.00066 -0.00074 1.98128 A38 1.90908 -0.00072 -0.00190 0.00287 0.00097 1.91005 A39 1.76742 -0.00039 -0.00205 0.00369 0.00164 1.76906 D1 0.90715 -0.00002 -0.00002 0.00083 0.00081 0.90796 D2 -3.12854 -0.00006 0.00074 -0.00126 -0.00052 -3.12907 D3 -1.14786 0.00019 0.00069 0.00210 0.00278 -1.14507 D4 -1.19483 -0.00008 -0.00004 -0.00008 -0.00012 -1.19495 D5 1.05266 -0.00012 0.00072 -0.00217 -0.00145 1.05120 D6 3.03334 0.00013 0.00067 0.00118 0.00185 3.03520 D7 3.00603 -0.00005 -0.00007 0.00043 0.00037 3.00640 D8 -1.02966 -0.00010 0.00070 -0.00166 -0.00097 -1.03063 D9 0.95102 0.00016 0.00064 0.00170 0.00234 0.95336 D10 -0.96355 -0.00006 -0.00003 -0.01710 -0.01713 -0.98068 D11 -3.10184 -0.00003 -0.00085 -0.01521 -0.01606 -3.11790 D12 1.03712 0.00008 0.00007 -0.01423 -0.01416 1.02296 D13 3.08831 -0.00021 -0.00105 -0.01655 -0.01760 3.07070 D14 0.95001 -0.00018 -0.00188 -0.01466 -0.01653 0.93348 D15 -1.19421 -0.00007 -0.00095 -0.01368 -0.01463 -1.20884 D16 1.10515 -0.00004 -0.00023 -0.01650 -0.01673 1.08842 D17 -1.03314 -0.00001 -0.00105 -0.01461 -0.01566 -1.04881 D18 3.10582 0.00010 -0.00013 -0.01363 -0.01376 3.09206 D19 -1.22319 0.00006 0.00069 -0.00159 -0.00090 -1.22409 D20 2.96398 0.00013 0.00085 -0.00088 -0.00002 2.96396 D21 0.86193 0.00009 0.00071 -0.00115 -0.00043 0.86150 D22 1.00546 0.00008 0.00155 -0.00324 -0.00170 1.00376 D23 -1.09056 0.00015 0.00171 -0.00253 -0.00082 -1.09138 D24 3.09058 0.00011 0.00156 -0.00280 -0.00123 3.08935 D25 3.02637 -0.00024 0.00050 -0.00492 -0.00442 3.02195 D26 0.93035 -0.00017 0.00066 -0.00420 -0.00355 0.92681 D27 -1.17169 -0.00021 0.00052 -0.00447 -0.00396 -1.17565 D28 1.00385 -0.00003 0.00081 0.01994 0.02075 1.02460 D29 -1.10130 0.00005 0.00091 0.02092 0.02182 -1.07947 D30 3.08073 0.00031 0.00131 0.02284 0.02416 3.10489 D31 0.84998 0.00008 0.00075 0.00612 0.00687 0.85685 D32 -1.17590 0.00016 0.00066 0.00763 0.00829 -1.16761 D33 2.97874 0.00013 0.00062 0.00708 0.00770 2.98644 D34 -1.25734 0.00006 0.00008 0.00750 0.00758 -1.24976 D35 2.99997 0.00014 -0.00001 0.00901 0.00899 3.00896 D36 0.87142 0.00010 -0.00006 0.00846 0.00841 0.87983 D37 2.93856 -0.00018 -0.00060 0.00521 0.00461 2.94317 D38 0.91269 -0.00011 -0.00069 0.00671 0.00603 0.91871 D39 -1.21586 -0.00014 -0.00073 0.00617 0.00544 -1.21042 D40 -2.48380 0.00005 -0.00119 0.01874 0.01755 -2.46625 D41 -0.49576 0.00021 -0.00103 0.02011 0.01908 -0.47668 D42 1.61447 0.00039 -0.00015 0.02046 0.02031 1.63478 D43 1.07004 0.00003 -0.00058 0.00278 0.00220 1.07224 D44 -1.02554 0.00000 -0.00072 0.00263 0.00191 -1.02363 D45 -3.11542 0.00001 -0.00060 0.00235 0.00175 -3.11366 D46 -3.09765 0.00002 -0.00082 0.00347 0.00264 -3.09501 D47 1.08996 -0.00002 -0.00097 0.00332 0.00235 1.09231 D48 -0.99993 -0.00001 -0.00084 0.00304 0.00220 -0.99773 D49 -1.04801 0.00002 -0.00058 0.00239 0.00181 -1.04621 D50 3.13960 -0.00001 -0.00073 0.00224 0.00151 3.14111 D51 1.04972 -0.00001 -0.00060 0.00197 0.00136 1.05108 D52 1.90865 -0.00030 0.00409 -0.06137 -0.05729 1.85136 Item Value Threshold Converged? Maximum Force 0.001832 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.093293 0.001800 NO RMS Displacement 0.019073 0.001200 NO Predicted change in Energy=-4.751968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.455708 1.351514 -1.525067 2 6 0 -1.650331 1.403563 -0.455623 3 1 0 -1.215481 2.317796 -0.058490 4 1 0 -2.727590 1.433841 -0.298152 5 6 0 -1.055252 0.205671 0.262212 6 6 0 0.435906 0.014310 -0.090238 7 1 0 0.496762 -0.069980 -1.176444 8 6 0 1.098201 -1.187773 0.565706 9 1 0 0.461780 -2.059957 0.408555 10 1 0 1.144628 -1.014775 1.642190 11 6 0 2.496859 -1.466680 0.030411 12 1 0 3.166055 -0.628764 0.216740 13 1 0 2.475355 -1.643472 -1.045546 14 1 0 2.918754 -2.350230 0.507809 15 6 0 -1.326604 0.243058 1.753946 16 1 0 -0.743593 1.042274 2.208377 17 1 0 -1.055292 -0.697449 2.228852 18 1 0 -2.382555 0.432234 1.940450 19 8 0 -1.763539 -1.009159 -0.186955 20 8 0 -1.692106 -1.206544 -1.467059 21 8 0 1.075664 1.232291 0.296065 22 8 0 2.067540 1.571980 -0.665963 23 1 0 1.643400 2.303484 -1.125319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088254 0.000000 3 H 1.772641 1.087488 0.000000 4 H 1.769119 1.089128 1.767848 0.000000 5 C 2.160484 1.518010 2.142334 2.149214 0.000000 6 C 2.724896 2.532966 2.834455 3.473615 1.544148 7 H 2.440149 2.702022 3.143735 3.664604 2.134119 8 C 4.164345 3.913128 4.246381 4.717604 2.582858 9 H 4.365065 4.147746 4.711269 4.783110 2.730544 10 H 4.732081 4.249821 4.423624 4.975411 2.869373 11 C 5.097502 5.066924 5.302040 5.984634 3.932936 12 H 5.321287 5.270675 5.287327 6.265342 4.303230 13 H 4.965193 5.162724 5.503470 6.090902 4.194609 14 H 6.080412 5.991302 6.261234 6.844703 4.731350 15 C 3.463708 2.516698 2.757138 2.755327 1.516673 16 H 3.813312 2.837182 2.643544 3.220599 2.141167 17 H 4.295404 3.460453 3.788047 3.704690 2.164093 18 H 3.703233 2.687155 2.985493 2.476612 2.151638 19 O 2.730949 2.430273 3.374240 2.628689 1.476222 20 O 2.569613 2.799537 3.825206 3.067605 2.321704 21 O 3.120670 2.832917 2.559956 3.854667 2.365565 22 O 3.633173 3.727624 3.421037 4.811200 3.532725 23 H 3.266575 3.479514 3.051479 4.532773 3.689009 6 7 8 9 10 6 C 0.000000 7 H 1.091170 0.000000 8 C 1.521151 2.155522 0.000000 9 H 2.133553 2.544299 1.091070 0.000000 10 H 2.136027 3.042543 1.091285 1.755147 0.000000 11 C 2.540751 2.721702 1.523343 2.153257 2.151878 12 H 2.821612 3.062406 2.170320 3.065650 2.503414 13 H 2.796463 2.531371 2.168028 2.518402 3.064314 14 H 3.480408 3.728578 2.160803 2.476051 2.493549 15 C 2.561207 3.465522 3.055957 3.211272 2.775179 16 H 2.780569 3.772612 3.326212 3.783665 2.849104 17 H 2.847535 3.794553 2.764779 2.733389 2.298807 18 H 3.498868 4.272905 4.077991 4.080191 3.824109 19 O 2.427839 2.640096 2.964449 2.531967 3.435584 20 O 2.813282 2.483421 3.452289 2.980850 4.213225 21 O 1.428985 2.049225 2.435143 3.350881 2.620327 22 O 2.328095 2.328941 3.173777 4.113882 3.587568 23 H 2.787427 2.636422 3.917356 4.773742 4.349566 11 12 13 14 15 11 C 0.000000 12 H 1.088414 0.000000 13 H 1.090597 1.760700 0.000000 14 H 1.089295 1.763327 1.763241 0.000000 15 C 4.529089 4.827739 5.084392 5.128456 0.000000 16 H 4.641004 4.695140 5.306870 5.273879 1.088649 17 H 4.247662 4.676867 4.907352 4.635376 1.087980 18 H 5.573402 5.906265 6.068279 6.156171 1.088854 19 O 4.290404 4.960703 4.371241 4.919861 2.350756 20 O 4.456178 5.174045 4.211450 5.144721 3.551028 21 O 3.061832 2.799921 3.468295 4.034386 2.979075 22 O 3.146857 2.613269 3.263362 4.181631 4.375181 23 H 4.034631 3.566186 4.034474 5.094182 4.621304 16 17 18 19 20 16 H 0.000000 17 H 1.767544 0.000000 18 H 1.769217 1.766632 0.000000 19 O 3.314556 2.536711 2.643227 0.000000 20 O 4.411994 3.784767 3.843622 1.297200 0.000000 21 O 2.646269 3.464179 3.911952 3.649449 4.088652 22 O 4.055230 4.825178 5.281644 4.644233 4.743089 23 H 4.289745 5.247762 5.395260 4.843693 4.854141 21 22 23 21 O 0.000000 22 O 1.422922 0.000000 23 H 1.868184 0.962290 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.474280 1.357606 -1.501499 2 6 0 -1.665232 1.392604 -0.430700 3 1 0 -1.235762 2.304224 -0.021877 4 1 0 -2.742082 1.412429 -0.268837 5 6 0 -1.058447 0.188927 0.267388 6 6 0 0.432760 0.014013 -0.093305 7 1 0 0.490128 -0.053991 -1.180842 8 6 0 1.106555 -1.192444 0.542590 9 1 0 0.476116 -2.067041 0.375078 10 1 0 1.155762 -1.034791 1.621306 11 6 0 2.505229 -1.452931 -0.001863 12 1 0 3.168810 -0.612775 0.194203 13 1 0 2.480973 -1.614198 -1.080199 14 1 0 2.935561 -2.340119 0.461038 15 6 0 -1.324413 0.202536 1.760498 16 1 0 -0.745706 0.999442 2.224389 17 1 0 -1.044239 -0.742705 2.220632 18 1 0 -2.381040 0.380977 1.953630 19 8 0 -1.759282 -1.024562 -0.196841 20 8 0 -1.691223 -1.202742 -1.479942 21 8 0 1.064805 1.231049 0.308366 22 8 0 2.050445 1.592208 -0.652252 23 1 0 1.619079 2.327090 -1.099323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6304768 1.0076561 0.8554174 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 613.8314408695 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 613.8154216566 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.60D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.007658 0.000470 -0.003780 Ang= -0.98 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) = -537.180207796 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000036465 -0.000118990 -0.000212848 2 6 0.000048169 -0.000060927 0.000115961 3 1 0.000041910 0.000094866 0.000071089 4 1 -0.000154827 -0.000059686 0.000008610 5 6 0.000099736 -0.000359325 -0.000171157 6 6 -0.000162463 0.000286699 -0.000185125 7 1 0.000049141 -0.000100974 0.000016935 8 6 0.000087127 0.000074302 0.000160626 9 1 -0.000133764 -0.000115257 -0.000055716 10 1 0.000063433 -0.000024006 0.000111886 11 6 -0.000226523 0.000159314 -0.000093870 12 1 0.000059347 0.000230876 0.000011564 13 1 0.000006968 -0.000031347 -0.000137944 14 1 0.000027844 -0.000113821 0.000099924 15 6 -0.000141410 0.000026265 -0.000155385 16 1 0.000107659 0.000136979 -0.000007474 17 1 -0.000003284 -0.000112781 -0.000019148 18 1 -0.000136522 0.000040316 0.000034126 19 8 -0.000198541 0.000033118 0.001424246 20 8 0.000005530 0.000072845 -0.001212355 21 8 0.000498738 -0.000217067 0.000367522 22 8 0.000246701 -0.000386127 0.000170891 23 1 -0.000221431 0.000544726 -0.000342358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001424246 RMS 0.000282620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001185109 RMS 0.000187691 Search for a local minimum. Step number 4 out of a maximum of 123 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= -4.19D-05 DEPred=-4.75D-05 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 9.41D-02 DXNew= 7.7015D-01 2.8245D-01 Trust test= 8.82D-01 RLast= 9.41D-02 DXMaxT set to 4.58D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00246 0.00317 0.00339 0.00406 0.00409 Eigenvalues --- 0.00433 0.00606 0.00962 0.03481 0.03775 Eigenvalues --- 0.04001 0.04799 0.04844 0.05466 0.05535 Eigenvalues --- 0.05595 0.05632 0.05767 0.05787 0.06229 Eigenvalues --- 0.07259 0.07719 0.08401 0.12238 0.15228 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16103 0.16143 0.16298 Eigenvalues --- 0.16900 0.17418 0.19785 0.21519 0.24073 Eigenvalues --- 0.26185 0.27387 0.29107 0.29522 0.29785 Eigenvalues --- 0.31390 0.33947 0.33998 0.34020 0.34061 Eigenvalues --- 0.34176 0.34219 0.34242 0.34268 0.34344 Eigenvalues --- 0.34354 0.34400 0.34426 0.35013 0.37303 Eigenvalues --- 0.40448 0.52159 0.60928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.89982938D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86169 0.13831 Iteration 1 RMS(Cart)= 0.00796303 RMS(Int)= 0.00004506 Iteration 2 RMS(Cart)= 0.00005682 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05650 0.00022 -0.00019 0.00104 0.00084 2.05734 R2 2.05505 0.00012 -0.00016 0.00070 0.00054 2.05559 R3 2.05815 0.00015 -0.00014 0.00071 0.00057 2.05872 R4 2.86862 -0.00009 -0.00058 0.00134 0.00076 2.86938 R5 2.91802 0.00022 -0.00017 0.00097 0.00081 2.91883 R6 2.86610 -0.00011 -0.00037 0.00064 0.00027 2.86637 R7 2.78966 -0.00006 0.00044 -0.00175 -0.00130 2.78835 R8 2.06201 -0.00001 -0.00033 0.00090 0.00057 2.06259 R9 2.87456 -0.00015 -0.00031 0.00036 0.00005 2.87461 R10 2.70039 0.00024 0.00016 -0.00018 -0.00002 2.70037 R11 2.06182 0.00018 -0.00016 0.00084 0.00067 2.06250 R12 2.06223 0.00011 -0.00023 0.00087 0.00064 2.06287 R13 2.87870 -0.00013 -0.00029 0.00036 0.00006 2.87877 R14 2.05680 0.00022 -0.00019 0.00101 0.00082 2.05762 R15 2.06093 0.00014 -0.00019 0.00081 0.00062 2.06155 R16 2.05847 0.00015 -0.00016 0.00073 0.00058 2.05904 R17 2.05725 0.00016 -0.00012 0.00064 0.00052 2.05777 R18 2.05598 0.00009 -0.00022 0.00079 0.00057 2.05655 R19 2.05764 0.00015 -0.00017 0.00077 0.00060 2.05824 R20 2.45135 0.00119 0.00008 0.00102 0.00111 2.45246 R21 2.68893 0.00017 0.00087 -0.00266 -0.00179 2.68714 R22 1.81846 0.00067 -0.00035 0.00193 0.00158 1.82005 A1 1.90452 0.00008 0.00004 0.00047 0.00052 1.90504 A2 1.89685 0.00004 0.00019 -0.00065 -0.00047 1.89638 A3 1.93570 -0.00013 -0.00022 -0.00013 -0.00035 1.93535 A4 1.89583 0.00004 0.00011 0.00006 0.00017 1.89600 A5 1.91130 0.00003 -0.00007 0.00049 0.00042 1.91172 A6 1.91910 -0.00005 -0.00004 -0.00023 -0.00028 1.91883 A7 1.94810 -0.00005 0.00009 -0.00058 -0.00048 1.94762 A8 1.95575 0.00001 -0.00024 0.00028 0.00003 1.95578 A9 1.89381 -0.00012 -0.00024 -0.00062 -0.00086 1.89295 A10 1.98267 0.00004 0.00023 -0.00005 0.00018 1.98284 A11 1.86701 0.00016 0.00030 0.00075 0.00106 1.86806 A12 1.80669 -0.00004 -0.00015 0.00028 0.00012 1.80681 A13 1.86569 -0.00011 -0.00008 0.00009 0.00001 1.86570 A14 2.00419 0.00011 0.00025 -0.00025 -0.00001 2.00419 A15 1.83901 0.00039 0.00008 0.00207 0.00215 1.84116 A16 1.92189 0.00001 0.00003 -0.00104 -0.00101 1.92089 A17 1.88597 0.00009 -0.00037 0.00184 0.00147 1.88743 A18 1.94127 -0.00046 0.00004 -0.00236 -0.00232 1.93896 A19 1.89192 0.00015 0.00000 0.00049 0.00049 1.89242 A20 1.89506 0.00021 -0.00001 0.00067 0.00065 1.89572 A21 1.97459 -0.00056 0.00001 -0.00242 -0.00241 1.97219 A22 1.86881 -0.00008 0.00017 0.00005 0.00022 1.86903 A23 1.91621 0.00020 -0.00010 0.00118 0.00108 1.91729 A24 1.91409 0.00010 -0.00006 0.00015 0.00009 1.91418 A25 1.94272 -0.00011 -0.00011 -0.00032 -0.00043 1.94229 A26 1.93719 0.00004 -0.00013 0.00056 0.00043 1.93762 A27 1.92849 -0.00004 -0.00003 -0.00003 -0.00006 1.92843 A28 1.88159 0.00002 0.00009 -0.00031 -0.00022 1.88138 A29 1.88734 0.00008 0.00012 0.00004 0.00016 1.88750 A30 1.88444 0.00002 0.00007 0.00005 0.00012 1.88456 A31 1.91012 -0.00010 0.00007 -0.00079 -0.00072 1.90940 A32 1.94271 -0.00006 -0.00002 -0.00028 -0.00030 1.94241 A33 1.92438 0.00004 -0.00020 0.00079 0.00060 1.92497 A34 1.89533 0.00009 0.00007 0.00025 0.00032 1.89566 A35 1.89685 0.00003 0.00001 0.00011 0.00012 1.89697 A36 1.89364 0.00002 0.00007 -0.00008 -0.00001 1.89362 A37 1.98128 -0.00044 0.00010 -0.00180 -0.00169 1.97959 A38 1.91005 0.00009 -0.00013 0.00077 0.00064 1.91069 A39 1.76906 0.00014 -0.00023 0.00152 0.00129 1.77035 D1 0.90796 0.00005 -0.00011 0.00037 0.00026 0.90822 D2 -3.12907 0.00007 0.00007 0.00005 0.00012 -3.12895 D3 -1.14507 -0.00004 -0.00039 0.00017 -0.00022 -1.14529 D4 -1.19495 0.00002 0.00002 -0.00045 -0.00044 -1.19539 D5 1.05120 0.00004 0.00020 -0.00078 -0.00057 1.05063 D6 3.03520 -0.00007 -0.00026 -0.00066 -0.00091 3.03429 D7 3.00640 -0.00001 -0.00005 -0.00068 -0.00073 3.00566 D8 -1.03063 0.00001 0.00013 -0.00101 -0.00087 -1.03150 D9 0.95336 -0.00010 -0.00032 -0.00088 -0.00121 0.95215 D10 -0.98068 -0.00001 0.00237 0.00615 0.00852 -0.97216 D11 -3.11790 -0.00001 0.00222 0.00759 0.00981 -3.10809 D12 1.02296 0.00022 0.00196 0.00923 0.01119 1.03415 D13 3.07070 -0.00002 0.00243 0.00631 0.00874 3.07945 D14 0.93348 -0.00002 0.00229 0.00775 0.01003 0.94351 D15 -1.20884 0.00022 0.00202 0.00939 0.01141 -1.19743 D16 1.08842 -0.00008 0.00231 0.00554 0.00786 1.09627 D17 -1.04881 -0.00009 0.00217 0.00698 0.00914 -1.03966 D18 3.09206 0.00015 0.00190 0.00862 0.01052 3.10258 D19 -1.22409 -0.00006 0.00012 -0.00335 -0.00322 -1.22731 D20 2.96396 -0.00005 0.00000 -0.00297 -0.00296 2.96099 D21 0.86150 -0.00006 0.00006 -0.00321 -0.00315 0.85834 D22 1.00376 -0.00008 0.00023 -0.00395 -0.00371 1.00005 D23 -1.09138 -0.00008 0.00011 -0.00357 -0.00346 -1.09484 D24 3.08935 -0.00009 0.00017 -0.00382 -0.00364 3.08570 D25 3.02195 0.00011 0.00061 -0.00291 -0.00230 3.01965 D26 0.92681 0.00011 0.00049 -0.00253 -0.00204 0.92477 D27 -1.17565 0.00010 0.00055 -0.00278 -0.00223 -1.17788 D28 1.02460 -0.00013 -0.00287 -0.01954 -0.02241 1.00219 D29 -1.07947 -0.00010 -0.00302 -0.01894 -0.02196 -1.10143 D30 3.10489 -0.00020 -0.00334 -0.01936 -0.02270 3.08219 D31 0.85685 -0.00006 -0.00095 0.00348 0.00253 0.85939 D32 -1.16761 -0.00016 -0.00115 0.00281 0.00166 -1.16595 D33 2.98644 -0.00007 -0.00107 0.00374 0.00267 2.98912 D34 -1.24976 0.00000 -0.00105 0.00433 0.00329 -1.24647 D35 3.00896 -0.00010 -0.00124 0.00366 0.00241 3.01138 D36 0.87983 -0.00001 -0.00116 0.00459 0.00342 0.88325 D37 2.94317 0.00018 -0.00064 0.00424 0.00360 2.94677 D38 0.91871 0.00008 -0.00083 0.00356 0.00273 0.92144 D39 -1.21042 0.00017 -0.00075 0.00449 0.00374 -1.20668 D40 -2.46625 0.00010 -0.00243 0.01446 0.01203 -2.45422 D41 -0.47668 0.00020 -0.00264 0.01637 0.01374 -0.46295 D42 1.63478 -0.00001 -0.00281 0.01483 0.01202 1.64681 D43 1.07224 -0.00002 -0.00030 -0.00431 -0.00461 1.06763 D44 -1.02363 0.00000 -0.00026 -0.00408 -0.00434 -1.02797 D45 -3.11366 -0.00002 -0.00024 -0.00449 -0.00473 -3.11840 D46 -3.09501 -0.00007 -0.00037 -0.00448 -0.00484 -3.09985 D47 1.09231 -0.00005 -0.00033 -0.00425 -0.00457 1.08774 D48 -0.99773 -0.00007 -0.00030 -0.00466 -0.00496 -1.00269 D49 -1.04621 0.00001 -0.00025 -0.00363 -0.00388 -1.05009 D50 3.14111 0.00004 -0.00021 -0.00340 -0.00361 3.13750 D51 1.05108 0.00001 -0.00019 -0.00382 -0.00400 1.04707 D52 1.85136 0.00007 0.00792 -0.01617 -0.00824 1.84312 Item Value Threshold Converged? Maximum Force 0.001185 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.036028 0.001800 NO RMS Displacement 0.007984 0.001200 NO Predicted change in Energy=-1.423339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.453817 1.341335 -1.530227 2 6 0 -1.649017 1.398878 -0.460716 3 1 0 -1.215337 2.315756 -0.067642 4 1 0 -2.726748 1.428638 -0.304299 5 6 0 -1.053445 0.204459 0.263316 6 6 0 0.438371 0.012800 -0.088064 7 1 0 0.500522 -0.067702 -1.174789 8 6 0 1.098186 -1.193309 0.563032 9 1 0 0.462266 -2.064994 0.398775 10 1 0 1.142114 -1.026875 1.641000 11 6 0 2.498418 -1.466379 0.028746 12 1 0 3.164645 -0.626291 0.218429 13 1 0 2.479312 -1.640214 -1.048073 14 1 0 2.922619 -2.350045 0.504577 15 6 0 -1.325358 0.248892 1.754902 16 1 0 -0.739967 1.048852 2.205614 17 1 0 -1.056346 -0.690603 2.233790 18 1 0 -2.381093 0.441635 1.940835 19 8 0 -1.761672 -1.011559 -0.180429 20 8 0 -1.711172 -1.198665 -1.463663 21 8 0 1.082168 1.226224 0.305756 22 8 0 2.064553 1.576928 -0.660648 23 1 0 1.633652 2.309473 -1.113765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088700 0.000000 3 H 1.773562 1.087773 0.000000 4 H 1.769428 1.089429 1.768431 0.000000 5 C 2.160922 1.518409 2.143203 2.149592 0.000000 6 C 2.724925 2.533233 2.835273 3.474094 1.544576 7 H 2.435397 2.698384 3.138601 3.662247 2.134720 8 C 4.161595 3.913390 4.250138 4.717731 2.583234 9 H 4.358383 4.146644 4.714114 4.782216 2.732424 10 H 4.733281 4.253457 4.432856 4.978134 2.869612 11 C 5.092525 5.064631 5.301491 5.982842 3.932232 12 H 5.315970 5.266297 5.284100 6.261349 4.299353 13 H 4.958993 5.159862 5.501034 6.088852 4.195585 14 H 6.076175 5.990498 6.262572 6.844565 4.732101 15 C 3.464391 2.517178 2.757843 2.756085 1.516819 16 H 3.814661 2.838698 2.645509 3.223538 2.140979 17 H 4.295880 3.460861 3.789467 3.704500 2.164235 18 H 3.703725 2.686950 2.984175 2.476748 2.152434 19 O 2.729990 2.429293 3.373756 2.627028 1.475532 20 O 2.553873 2.785139 3.813907 3.046021 2.320306 21 O 3.132938 2.841946 2.570026 3.862768 2.367836 22 O 3.631886 3.723207 3.413971 4.806822 3.529772 23 H 3.262390 3.468655 3.034987 4.521525 3.680751 6 7 8 9 10 6 C 0.000000 7 H 1.091474 0.000000 8 C 1.521177 2.155044 0.000000 9 H 2.134200 2.542980 1.091426 0.000000 10 H 2.136782 3.043077 1.091625 1.755849 0.000000 11 C 2.538781 2.719629 1.523377 2.154339 2.152228 12 H 2.816903 3.057880 2.170372 3.066797 2.504956 13 H 2.796340 2.530704 2.168616 2.518389 3.065191 14 H 3.479331 3.727722 2.161021 2.479069 2.492475 15 C 2.561835 3.466577 3.061709 3.223158 2.780103 16 H 2.779000 3.769964 3.332292 3.795533 2.858262 17 H 2.849554 3.798718 2.772391 2.749984 2.301674 18 H 3.499958 4.274371 4.083720 4.092167 3.828761 19 O 2.428586 2.645211 2.960499 2.528063 3.427799 20 O 2.824970 2.500823 3.464103 2.990491 4.220152 21 O 1.428974 2.050504 2.433225 3.350380 2.619718 22 O 2.327836 2.327088 3.178911 4.117439 3.595590 23 H 2.784864 2.634135 3.920185 4.774504 4.354487 11 12 13 14 15 11 C 0.000000 12 H 1.088846 0.000000 13 H 1.090927 1.761178 0.000000 14 H 1.089600 1.764025 1.763832 0.000000 15 C 4.532442 4.825642 5.089293 5.134500 0.000000 16 H 4.642443 4.690523 5.308608 5.278311 1.088926 17 H 4.254456 4.677882 4.916632 4.645007 1.088280 18 H 5.577296 5.904436 6.073814 6.163252 1.089173 19 O 4.289403 4.957431 4.374239 4.919691 2.350449 20 O 4.474326 5.189473 4.234128 5.164461 3.550132 21 O 3.054931 2.788574 3.464294 4.026970 2.975127 22 O 3.150432 2.614795 3.266822 4.185110 4.369217 23 H 4.038590 3.568948 4.039738 5.098193 4.607709 16 17 18 19 20 16 H 0.000000 17 H 1.768217 0.000000 18 H 1.769778 1.767128 0.000000 19 O 3.313967 2.535537 2.644847 0.000000 20 O 4.411141 3.789207 3.837967 1.297787 0.000000 21 O 2.638390 3.459015 3.909379 3.651229 4.100448 22 O 4.044707 4.822808 5.274503 4.644446 4.754456 23 H 4.271008 5.238575 5.379366 4.840309 4.859764 21 22 23 21 O 0.000000 22 O 1.421974 0.000000 23 H 1.868851 0.963127 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.473618 1.347763 -1.506598 2 6 0 -1.662783 1.389395 -0.435267 3 1 0 -1.232693 2.303628 -0.032217 4 1 0 -2.739729 1.409960 -0.272107 5 6 0 -1.055185 0.189106 0.268793 6 6 0 0.435709 0.012036 -0.093969 7 1 0 0.491876 -0.053187 -1.182043 8 6 0 1.107187 -1.198522 0.536623 9 1 0 0.475941 -2.072021 0.364178 10 1 0 1.156487 -1.046563 1.616495 11 6 0 2.505932 -1.455092 -0.009601 12 1 0 3.167840 -0.613336 0.187657 13 1 0 2.481508 -1.614305 -1.088572 14 1 0 2.938673 -2.342389 0.451557 15 6 0 -1.318451 0.211356 1.762424 16 1 0 -0.735556 1.008890 2.220608 17 1 0 -1.040514 -0.732821 2.226789 18 1 0 -2.374279 0.394626 1.957203 19 8 0 -1.758183 -1.025336 -0.187406 20 8 0 -1.714153 -1.194540 -1.473362 21 8 0 1.073997 1.224146 0.312655 22 8 0 2.048296 1.594455 -0.654621 23 1 0 1.609967 2.330293 -1.095101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6325650 1.0060393 0.8543016 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 613.7393719858 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 613.7233525888 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.60D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000096 -0.001465 0.000859 Ang= 0.19 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) = -537.180219859 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000031534 -0.000029323 0.000166903 2 6 0.000185724 0.000062776 0.000018647 3 1 0.000006132 -0.000041607 0.000066954 4 1 0.000055734 -0.000000090 0.000015082 5 6 -0.000191410 0.000158724 -0.000159716 6 6 -0.000489492 -0.000269537 -0.000065176 7 1 0.000083128 0.000037963 0.000169352 8 6 0.000004228 -0.000038252 0.000148730 9 1 0.000065294 0.000067897 -0.000009362 10 1 0.000027076 -0.000031747 -0.000104564 11 6 -0.000010693 0.000045164 -0.000036640 12 1 -0.000087416 0.000007849 -0.000006612 13 1 -0.000025407 -0.000005063 0.000076943 14 1 -0.000007981 0.000054201 -0.000020372 15 6 0.000036723 0.000077128 -0.000041535 16 1 -0.000008397 -0.000034613 -0.000005826 17 1 -0.000008501 0.000041473 -0.000071769 18 1 0.000078975 -0.000010201 -0.000060368 19 8 -0.000057453 -0.000023465 0.000743135 20 8 0.000113206 -0.000217279 -0.000772420 21 8 -0.000088982 -0.000137777 0.000434499 22 8 0.000238826 0.000330063 -0.000557253 23 1 0.000112219 -0.000044282 0.000071368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772420 RMS 0.000191761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000799055 RMS 0.000130421 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.21D-05 DEPred=-1.42D-05 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 5.74D-02 DXNew= 7.7015D-01 1.7207D-01 Trust test= 8.48D-01 RLast= 5.74D-02 DXMaxT set to 4.58D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00250 0.00276 0.00334 0.00401 0.00409 Eigenvalues --- 0.00533 0.00663 0.00796 0.03488 0.03764 Eigenvalues --- 0.04041 0.04829 0.04943 0.05467 0.05531 Eigenvalues --- 0.05601 0.05635 0.05769 0.05791 0.06257 Eigenvalues --- 0.07233 0.08024 0.08378 0.12215 0.15245 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16149 0.16169 0.16510 Eigenvalues --- 0.16898 0.17181 0.19799 0.21092 0.24334 Eigenvalues --- 0.25836 0.28198 0.29114 0.29503 0.29790 Eigenvalues --- 0.31657 0.33626 0.34004 0.34015 0.34063 Eigenvalues --- 0.34151 0.34233 0.34264 0.34296 0.34350 Eigenvalues --- 0.34367 0.34419 0.34527 0.37114 0.39194 Eigenvalues --- 0.42219 0.52474 0.59975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.80607272D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89573 0.15608 -0.05182 Iteration 1 RMS(Cart)= 0.00647893 RMS(Int)= 0.00004171 Iteration 2 RMS(Cart)= 0.00005206 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05734 -0.00017 -0.00002 0.00021 0.00019 2.05754 R2 2.05559 -0.00001 0.00001 0.00036 0.00036 2.05596 R3 2.05872 -0.00005 -0.00001 0.00028 0.00027 2.05899 R4 2.86938 -0.00022 0.00014 0.00011 0.00025 2.86963 R5 2.91883 -0.00020 -0.00002 0.00011 0.00008 2.91891 R6 2.86637 -0.00019 0.00011 -0.00019 -0.00008 2.86629 R7 2.78835 0.00018 -0.00003 -0.00063 -0.00066 2.78770 R8 2.06259 -0.00017 0.00006 0.00006 0.00013 2.06271 R9 2.87461 -0.00007 0.00011 -0.00003 0.00008 2.87469 R10 2.70037 0.00023 -0.00006 0.00037 0.00031 2.70068 R11 2.06250 -0.00009 -0.00001 0.00026 0.00025 2.06274 R12 2.06287 -0.00011 0.00002 0.00022 0.00023 2.06311 R13 2.87877 -0.00015 0.00010 -0.00028 -0.00017 2.87859 R14 2.05762 -0.00005 -0.00001 0.00046 0.00045 2.05807 R15 2.06155 -0.00008 0.00001 0.00027 0.00027 2.06183 R16 2.05904 -0.00006 0.00000 0.00027 0.00027 2.05932 R17 2.05777 -0.00003 -0.00001 0.00028 0.00027 2.05804 R18 2.05655 -0.00007 0.00002 0.00025 0.00027 2.05682 R19 2.05824 -0.00009 0.00000 0.00022 0.00022 2.05846 R20 2.45246 0.00080 -0.00015 0.00160 0.00145 2.45392 R21 2.68714 0.00064 -0.00014 -0.00024 -0.00038 2.68676 R22 1.82005 -0.00012 -0.00003 0.00092 0.00088 1.82093 A1 1.90504 0.00007 -0.00007 0.00074 0.00067 1.90571 A2 1.89638 0.00002 -0.00002 -0.00020 -0.00022 1.89616 A3 1.93535 -0.00002 0.00012 -0.00020 -0.00008 1.93526 A4 1.89600 0.00002 -0.00006 0.00003 -0.00003 1.89596 A5 1.91172 -0.00009 -0.00002 -0.00019 -0.00021 1.91151 A6 1.91883 0.00000 0.00005 -0.00016 -0.00012 1.91871 A7 1.94762 -0.00006 0.00002 -0.00100 -0.00099 1.94663 A8 1.95578 -0.00010 0.00009 -0.00070 -0.00061 1.95517 A9 1.89295 0.00019 0.00018 0.00135 0.00153 1.89448 A10 1.98284 0.00009 -0.00010 -0.00024 -0.00034 1.98250 A11 1.86806 -0.00009 -0.00022 0.00040 0.00017 1.86824 A12 1.80681 -0.00001 0.00004 0.00049 0.00053 1.80734 A13 1.86570 -0.00006 0.00003 -0.00001 0.00002 1.86572 A14 2.00419 0.00016 -0.00009 0.00097 0.00088 2.00507 A15 1.84116 0.00008 -0.00026 0.00210 0.00184 1.84300 A16 1.92089 0.00001 0.00009 -0.00078 -0.00068 1.92020 A17 1.88743 -0.00002 -0.00002 0.00006 0.00004 1.88747 A18 1.93896 -0.00016 0.00023 -0.00221 -0.00198 1.93697 A19 1.89242 0.00009 -0.00005 0.00086 0.00081 1.89322 A20 1.89572 0.00009 -0.00006 0.00057 0.00051 1.89622 A21 1.97219 -0.00025 0.00025 -0.00260 -0.00235 1.96984 A22 1.86903 -0.00003 -0.00009 0.00038 0.00030 1.86932 A23 1.91729 0.00007 -0.00008 0.00107 0.00099 1.91829 A24 1.91418 0.00004 0.00001 -0.00013 -0.00012 1.91406 A25 1.94229 -0.00009 0.00009 -0.00077 -0.00069 1.94160 A26 1.93762 -0.00002 0.00000 0.00018 0.00018 1.93780 A27 1.92843 0.00004 0.00002 0.00028 0.00030 1.92873 A28 1.88138 0.00005 -0.00001 -0.00008 -0.00009 1.88129 A29 1.88750 0.00003 -0.00006 0.00025 0.00019 1.88768 A30 1.88456 0.00000 -0.00004 0.00016 0.00012 1.88468 A31 1.90940 0.00003 0.00005 -0.00026 -0.00021 1.90919 A32 1.94241 -0.00006 0.00004 -0.00050 -0.00046 1.94195 A33 1.92497 -0.00006 0.00001 0.00015 0.00016 1.92514 A34 1.89566 0.00002 -0.00006 0.00030 0.00024 1.89589 A35 1.89697 0.00002 -0.00002 0.00023 0.00021 1.89718 A36 1.89362 0.00005 -0.00003 0.00010 0.00008 1.89370 A37 1.97959 0.00011 0.00014 -0.00055 -0.00041 1.97918 A38 1.91069 0.00014 -0.00002 0.00127 0.00126 1.91194 A39 1.77035 0.00008 -0.00005 0.00169 0.00164 1.77200 D1 0.90822 0.00000 0.00002 0.00085 0.00087 0.90909 D2 -3.12895 -0.00002 -0.00004 -0.00089 -0.00093 -3.12988 D3 -1.14529 0.00003 0.00017 0.00012 0.00028 -1.14501 D4 -1.19539 -0.00002 0.00004 0.00018 0.00022 -1.19517 D5 1.05063 -0.00003 -0.00002 -0.00156 -0.00158 1.04905 D6 3.03429 0.00001 0.00019 -0.00056 -0.00037 3.03392 D7 3.00566 0.00001 0.00010 0.00037 0.00046 3.00613 D8 -1.03150 -0.00001 0.00004 -0.00138 -0.00134 -1.03284 D9 0.95215 0.00004 0.00025 -0.00037 -0.00012 0.95203 D10 -0.97216 -0.00008 -0.00178 -0.00193 -0.00371 -0.97587 D11 -3.10809 -0.00014 -0.00186 -0.00157 -0.00342 -3.11151 D12 1.03415 -0.00009 -0.00190 -0.00090 -0.00280 1.03135 D13 3.07945 0.00004 -0.00182 0.00010 -0.00173 3.07772 D14 0.94351 -0.00002 -0.00190 0.00046 -0.00144 0.94207 D15 -1.19743 0.00002 -0.00195 0.00113 -0.00082 -1.19825 D16 1.09627 0.00006 -0.00169 -0.00061 -0.00230 1.09398 D17 -1.03966 0.00000 -0.00177 -0.00024 -0.00201 -1.04167 D18 3.10258 0.00005 -0.00181 0.00042 -0.00139 3.10119 D19 -1.22731 0.00008 0.00029 -0.00210 -0.00181 -1.22912 D20 2.96099 0.00008 0.00031 -0.00198 -0.00168 2.95932 D21 0.85834 0.00009 0.00031 -0.00188 -0.00158 0.85677 D22 1.00005 -0.00001 0.00030 -0.00429 -0.00399 0.99606 D23 -1.09484 -0.00002 0.00032 -0.00418 -0.00386 -1.09870 D24 3.08570 0.00000 0.00032 -0.00408 -0.00376 3.08194 D25 3.01965 -0.00009 0.00001 -0.00364 -0.00363 3.01602 D26 0.92477 -0.00010 0.00003 -0.00353 -0.00350 0.92127 D27 -1.17788 -0.00008 0.00003 -0.00343 -0.00340 -1.18128 D28 1.00219 0.00010 0.00341 0.00431 0.00772 1.00991 D29 -1.10143 0.00012 0.00342 0.00453 0.00795 -1.09348 D30 3.08219 0.00007 0.00362 0.00438 0.00800 3.09018 D31 0.85939 0.00001 0.00009 0.00386 0.00396 0.86335 D32 -1.16595 -0.00005 0.00026 0.00264 0.00290 -1.16305 D33 2.98912 0.00000 0.00012 0.00412 0.00424 2.99336 D34 -1.24647 -0.00002 0.00005 0.00378 0.00384 -1.24264 D35 3.01138 -0.00008 0.00021 0.00256 0.00278 3.01415 D36 0.88325 -0.00003 0.00008 0.00404 0.00412 0.88738 D37 2.94677 0.00010 -0.00014 0.00564 0.00550 2.95227 D38 0.92144 0.00004 0.00003 0.00441 0.00444 0.92588 D39 -1.20668 0.00009 -0.00011 0.00589 0.00579 -1.20090 D40 -2.45422 0.00018 -0.00035 0.01784 0.01749 -2.43673 D41 -0.46295 0.00014 -0.00044 0.01886 0.01842 -0.44453 D42 1.64681 0.00004 -0.00020 0.01659 0.01639 1.66319 D43 1.06763 -0.00003 0.00059 -0.00684 -0.00625 1.06138 D44 -1.02797 -0.00001 0.00055 -0.00635 -0.00580 -1.03377 D45 -3.11840 -0.00003 0.00058 -0.00685 -0.00626 -3.12466 D46 -3.09985 -0.00003 0.00064 -0.00674 -0.00610 -3.10595 D47 1.08774 -0.00001 0.00060 -0.00625 -0.00565 1.08209 D48 -1.00269 -0.00003 0.00063 -0.00674 -0.00611 -1.00880 D49 -1.05009 0.00000 0.00050 -0.00572 -0.00522 -1.05531 D50 3.13750 0.00002 0.00045 -0.00523 -0.00477 3.13273 D51 1.04707 0.00000 0.00049 -0.00572 -0.00524 1.04184 D52 1.84312 0.00011 -0.00211 0.00810 0.00599 1.84911 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.029058 0.001800 NO RMS Displacement 0.006469 0.001200 NO Predicted change in Energy=-7.625799D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.448971 1.344773 -1.529217 2 6 0 -1.644409 1.401523 -0.459604 3 1 0 -1.207736 2.316261 -0.064329 4 1 0 -2.722270 1.434733 -0.303779 5 6 0 -1.053512 0.203701 0.262914 6 6 0 0.438015 0.008953 -0.088185 7 1 0 0.500051 -0.073279 -1.174854 8 6 0 1.096833 -1.197269 0.563812 9 1 0 0.462381 -2.069824 0.397640 10 1 0 1.139004 -1.031594 1.642093 11 6 0 2.498435 -1.466035 0.031201 12 1 0 3.160316 -0.621606 0.218167 13 1 0 2.480817 -1.643846 -1.045141 14 1 0 2.926817 -2.345918 0.510616 15 6 0 -1.325140 0.248372 1.754500 16 1 0 -0.734763 1.044514 2.205816 17 1 0 -1.061501 -0.693444 2.232141 18 1 0 -2.379820 0.447095 1.940819 19 8 0 -1.764384 -1.010020 -0.181734 20 8 0 -1.705788 -1.201054 -1.464824 21 8 0 1.086481 1.220551 0.304190 22 8 0 2.053721 1.580637 -0.673675 23 1 0 1.618275 2.320010 -1.112112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088802 0.000000 3 H 1.774226 1.087966 0.000000 4 H 1.769487 1.089573 1.768683 0.000000 5 C 2.161058 1.518542 2.143311 2.149729 0.000000 6 C 2.724281 2.532528 2.834208 3.473721 1.544620 7 H 2.436213 2.699136 3.140017 3.662817 2.134819 8 C 4.162195 3.913504 4.248587 4.718654 2.584035 9 H 4.361825 4.150142 4.715977 4.787056 2.735872 10 H 4.733069 4.252597 4.430260 4.977813 2.869706 11 C 5.090929 5.062306 5.296281 5.981841 3.931671 12 H 5.307120 5.257168 5.271693 6.253461 4.294121 13 H 4.960787 5.160873 5.499987 6.090926 4.197132 14 H 6.076976 5.990054 6.257875 6.846075 4.733384 15 C 3.464134 2.516733 2.756463 2.756072 1.516774 16 H 3.814541 2.838904 2.644731 3.224984 2.140896 17 H 4.295611 3.460370 3.788599 3.703806 2.163975 18 H 3.703169 2.685850 2.981305 2.476069 2.152603 19 O 2.731345 2.430462 3.374579 2.628547 1.475185 20 O 2.559558 2.790635 3.818500 3.054281 2.320319 21 O 3.131347 2.841460 2.569011 3.862912 2.369653 22 O 3.613369 3.708649 3.398463 4.792516 3.525344 23 H 3.245468 3.451738 3.014001 4.503049 3.675310 6 7 8 9 10 6 C 0.000000 7 H 1.091541 0.000000 8 C 1.521220 2.154637 0.000000 9 H 2.134931 2.541721 1.091556 0.000000 10 H 2.137284 3.043324 1.091749 1.756247 0.000000 11 C 2.536764 2.718065 1.523285 2.155076 2.152153 12 H 2.811117 3.052569 2.169982 3.067312 2.506264 13 H 2.796524 2.531193 2.168772 2.517371 3.065377 14 H 3.478234 3.727585 2.161265 2.482425 2.490775 15 C 2.561547 3.466395 3.061628 3.226504 2.779020 16 H 2.776731 3.768708 3.328139 3.794964 2.852895 17 H 2.850583 3.798772 2.774089 2.753549 2.303199 18 H 3.499860 4.274560 4.084997 4.098095 3.828562 19 O 2.428502 2.644133 2.962679 2.533247 3.428771 20 O 2.820487 2.494330 3.459778 2.987388 4.215981 21 O 1.429138 2.050724 2.431741 3.350343 2.620096 22 O 2.328840 2.323900 3.188067 4.123826 3.608773 23 H 2.789700 2.642384 3.930887 4.783940 4.364470 11 12 13 14 15 11 C 0.000000 12 H 1.089084 0.000000 13 H 1.091072 1.761431 0.000000 14 H 1.089745 1.764455 1.764143 0.000000 15 C 4.530858 4.820425 5.089576 5.133880 0.000000 16 H 4.635232 4.679567 5.304333 5.270284 1.089070 17 H 4.256075 4.678140 4.918522 4.647687 1.088423 18 H 5.577103 5.899387 6.075671 6.164965 1.089292 19 O 4.292425 4.956154 4.378234 4.926595 2.350635 20 O 4.470324 5.181428 4.230823 5.164698 3.551024 21 O 3.047275 2.775200 3.459716 4.018600 2.977322 22 O 3.158613 2.621032 3.273788 4.193170 4.368943 23 H 4.051665 3.577798 4.057168 5.110422 4.601395 16 17 18 19 20 16 H 0.000000 17 H 1.768601 0.000000 18 H 1.770127 1.767389 0.000000 19 O 3.313853 2.533980 2.647107 0.000000 20 O 4.411243 3.786862 3.843061 1.298556 0.000000 21 O 2.638958 3.463264 3.910503 3.652260 4.097603 22 O 4.044075 4.829060 5.270369 4.640198 4.743167 23 H 4.262900 5.238906 5.367771 4.837053 4.855068 21 22 23 21 O 0.000000 22 O 1.421772 0.000000 23 H 1.870167 0.963594 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.468820 1.357328 -1.499157 2 6 0 -1.659190 1.392881 -0.427717 3 1 0 -1.227431 2.303506 -0.017821 4 1 0 -2.736458 1.414956 -0.265927 5 6 0 -1.055543 0.186525 0.269625 6 6 0 0.435594 0.009707 -0.092448 7 1 0 0.492673 -0.052031 -1.180745 8 6 0 1.106861 -1.203228 0.533891 9 1 0 0.478187 -2.077412 0.354821 10 1 0 1.153310 -1.057112 1.614821 11 6 0 2.507705 -1.451397 -0.010577 12 1 0 3.164127 -0.605505 0.188627 13 1 0 2.485910 -1.609494 -1.089914 14 1 0 2.945190 -2.336647 0.450382 15 6 0 -1.319842 0.201649 1.763118 16 1 0 -0.733200 0.993849 2.226090 17 1 0 -1.046634 -0.746752 2.221983 18 1 0 -2.375027 0.388821 1.958333 19 8 0 -1.759480 -1.024218 -0.193782 20 8 0 -1.706026 -1.191146 -1.480454 21 8 0 1.076876 1.218811 0.318967 22 8 0 2.036331 1.604237 -0.656906 23 1 0 1.593056 2.348197 -1.079450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6293137 1.0075647 0.8554696 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 613.7655168455 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 613.7494858410 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.60D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002022 0.000201 -0.000624 Ang= -0.24 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) = -537.180230766 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000011506 0.000005689 0.000200682 2 6 -0.000018925 -0.000107945 -0.000057794 3 1 -0.000040332 -0.000148223 -0.000009954 4 1 0.000137992 0.000026234 0.000004857 5 6 0.000137098 0.000328932 -0.000096996 6 6 -0.000425526 -0.000328431 -0.000263850 7 1 0.000107210 0.000116804 0.000311320 8 6 -0.000024447 0.000044847 0.000170351 9 1 0.000115989 0.000150496 0.000009253 10 1 0.000009487 -0.000044557 -0.000176550 11 6 0.000102838 -0.000039155 -0.000049261 12 1 -0.000149098 -0.000085865 -0.000011038 13 1 -0.000038037 0.000007300 0.000172030 14 1 -0.000025283 0.000141559 -0.000081469 15 6 -0.000005042 -0.000021749 0.000019951 16 1 -0.000080620 -0.000097839 -0.000029121 17 1 -0.000023323 0.000137462 -0.000069554 18 1 0.000156618 -0.000024902 -0.000046438 19 8 -0.000053166 -0.000024605 0.000063517 20 8 -0.000020291 -0.000068490 -0.000132020 21 8 -0.000223243 -0.000046552 0.000579746 22 8 0.000219285 0.000528675 -0.000870261 23 1 0.000152324 -0.000449685 0.000362600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870261 RMS 0.000203211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000623122 RMS 0.000121999 Search for a local minimum. Step number 6 out of a maximum of 123 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= -1.09D-05 DEPred=-7.63D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 7.7015D-01 1.2639D-01 Trust test= 1.43D+00 RLast= 4.21D-02 DXMaxT set to 4.58D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00156 0.00253 0.00336 0.00395 0.00408 Eigenvalues --- 0.00482 0.00571 0.00777 0.03506 0.03893 Eigenvalues --- 0.04100 0.04808 0.04909 0.05466 0.05529 Eigenvalues --- 0.05604 0.05681 0.05771 0.05792 0.06246 Eigenvalues --- 0.07374 0.08060 0.08356 0.12204 0.15576 Eigenvalues --- 0.15946 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16069 0.16122 0.16140 0.16893 Eigenvalues --- 0.16985 0.17714 0.19733 0.21339 0.25259 Eigenvalues --- 0.26091 0.27970 0.29110 0.29491 0.29829 Eigenvalues --- 0.31392 0.33541 0.34009 0.34017 0.34062 Eigenvalues --- 0.34145 0.34232 0.34269 0.34295 0.34351 Eigenvalues --- 0.34369 0.34437 0.34532 0.37457 0.40362 Eigenvalues --- 0.41023 0.56975 0.69783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.28356156D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83749 -0.62467 -0.21359 0.00078 Iteration 1 RMS(Cart)= 0.01517025 RMS(Int)= 0.00022629 Iteration 2 RMS(Cart)= 0.00031019 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05754 -0.00020 0.00034 -0.00028 0.00006 2.05760 R2 2.05596 -0.00014 0.00042 -0.00017 0.00024 2.05620 R3 2.05899 -0.00014 0.00035 -0.00015 0.00019 2.05919 R4 2.86963 -0.00027 0.00037 -0.00017 0.00020 2.86983 R5 2.91891 -0.00021 0.00024 -0.00039 -0.00015 2.91876 R6 2.86629 -0.00013 -0.00001 0.00004 0.00003 2.86632 R7 2.78770 0.00013 -0.00082 -0.00056 -0.00138 2.78631 R8 2.06271 -0.00031 0.00023 -0.00077 -0.00054 2.06217 R9 2.87469 -0.00013 0.00008 -0.00007 0.00001 2.87470 R10 2.70068 0.00011 0.00026 0.00032 0.00058 2.70126 R11 2.06274 -0.00019 0.00035 -0.00035 0.00000 2.06274 R12 2.06311 -0.00018 0.00033 -0.00024 0.00010 2.06320 R13 2.87859 -0.00012 -0.00013 -0.00015 -0.00029 2.87831 R14 2.05807 -0.00016 0.00055 -0.00008 0.00047 2.05854 R15 2.06183 -0.00017 0.00036 -0.00024 0.00012 2.06194 R16 2.05932 -0.00016 0.00035 -0.00025 0.00011 2.05942 R17 2.05804 -0.00013 0.00034 -0.00017 0.00016 2.05821 R18 2.05682 -0.00016 0.00035 -0.00016 0.00019 2.05701 R19 2.05846 -0.00016 0.00031 -0.00024 0.00007 2.05853 R20 2.45392 0.00014 0.00145 0.00082 0.00227 2.45619 R21 2.68676 0.00062 -0.00070 0.00064 -0.00005 2.68671 R22 1.82093 -0.00058 0.00107 -0.00053 0.00055 1.82148 A1 1.90571 0.00003 0.00067 0.00038 0.00105 1.90676 A2 1.89616 0.00002 -0.00028 0.00009 -0.00020 1.89596 A3 1.93526 -0.00001 -0.00014 0.00023 0.00008 1.93535 A4 1.89596 0.00001 0.00001 -0.00035 -0.00034 1.89562 A5 1.91151 -0.00008 -0.00009 -0.00082 -0.00090 1.91060 A6 1.91871 0.00004 -0.00016 0.00047 0.00031 1.91902 A7 1.94663 0.00001 -0.00093 -0.00036 -0.00129 1.94534 A8 1.95517 0.00000 -0.00051 -0.00008 -0.00059 1.95458 A9 1.89448 0.00000 0.00110 0.00032 0.00142 1.89590 A10 1.98250 -0.00001 -0.00025 -0.00057 -0.00082 1.98168 A11 1.86824 0.00002 0.00037 0.00064 0.00102 1.86925 A12 1.80734 -0.00001 0.00047 0.00019 0.00066 1.80800 A13 1.86572 -0.00004 0.00002 0.00066 0.00068 1.86640 A14 2.00507 0.00012 0.00074 0.00159 0.00234 2.00741 A15 1.84300 0.00008 0.00200 0.00206 0.00406 1.84706 A16 1.92020 0.00003 -0.00079 -0.00001 -0.00081 1.91939 A17 1.88747 -0.00004 0.00034 -0.00136 -0.00103 1.88644 A18 1.93697 -0.00016 -0.00215 -0.00294 -0.00510 1.93187 A19 1.89322 0.00005 0.00078 0.00081 0.00159 1.89482 A20 1.89622 0.00005 0.00056 0.00064 0.00120 1.89742 A21 1.96984 -0.00014 -0.00248 -0.00237 -0.00485 1.96499 A22 1.86932 -0.00002 0.00030 0.00017 0.00047 1.86979 A23 1.91829 0.00004 0.00106 0.00086 0.00192 1.92021 A24 1.91406 0.00003 -0.00008 0.00002 -0.00007 1.91400 A25 1.94160 -0.00010 -0.00067 -0.00114 -0.00181 1.93979 A26 1.93780 -0.00005 0.00024 -0.00017 0.00007 1.93787 A27 1.92873 0.00008 0.00024 0.00109 0.00133 1.93006 A28 1.88129 0.00006 -0.00012 0.00009 -0.00003 1.88126 A29 1.88768 0.00001 0.00019 0.00009 0.00028 1.88796 A30 1.88468 -0.00001 0.00013 0.00005 0.00018 1.88486 A31 1.90919 0.00004 -0.00033 0.00010 -0.00023 1.90896 A32 1.94195 -0.00001 -0.00045 -0.00016 -0.00061 1.94133 A33 1.92514 -0.00003 0.00026 0.00020 0.00047 1.92560 A34 1.89589 -0.00002 0.00027 -0.00007 0.00020 1.89609 A35 1.89718 -0.00001 0.00020 -0.00007 0.00014 1.89732 A36 1.89370 0.00002 0.00006 -0.00001 0.00006 1.89376 A37 1.97918 0.00014 -0.00071 0.00042 -0.00029 1.97889 A38 1.91194 -0.00025 0.00119 -0.00045 0.00073 1.91268 A39 1.77200 -0.00027 0.00165 -0.00109 0.00056 1.77255 D1 0.90909 0.00000 0.00078 0.00057 0.00135 0.91044 D2 -3.12988 -0.00002 -0.00075 -0.00058 -0.00133 -3.13121 D3 -1.14501 -0.00003 0.00019 -0.00020 -0.00001 -1.14502 D4 -1.19517 0.00001 0.00009 0.00049 0.00058 -1.19459 D5 1.04905 0.00000 -0.00144 -0.00066 -0.00210 1.04695 D6 3.03392 -0.00001 -0.00050 -0.00028 -0.00078 3.03314 D7 3.00613 0.00004 0.00023 0.00113 0.00136 3.00749 D8 -1.03284 0.00002 -0.00130 -0.00001 -0.00132 -1.03415 D9 0.95203 0.00001 -0.00036 0.00036 0.00000 0.95203 D10 -0.97587 0.00002 -0.00128 -0.00353 -0.00481 -0.98067 D11 -3.11151 -0.00007 -0.00076 -0.00505 -0.00581 -3.11732 D12 1.03135 0.00000 0.00005 -0.00382 -0.00378 1.02757 D13 3.07772 0.00003 0.00043 -0.00263 -0.00220 3.07551 D14 0.94207 -0.00006 0.00094 -0.00415 -0.00320 0.93887 D15 -1.19825 0.00001 0.00175 -0.00292 -0.00117 -1.19942 D16 1.09398 0.00004 -0.00024 -0.00295 -0.00319 1.09078 D17 -1.04167 -0.00005 0.00028 -0.00447 -0.00419 -1.04587 D18 3.10119 0.00002 0.00109 -0.00325 -0.00216 3.09903 D19 -1.22912 0.00000 -0.00220 -0.00097 -0.00317 -1.23229 D20 2.95932 0.00000 -0.00204 -0.00085 -0.00288 2.95643 D21 0.85677 0.00000 -0.00199 -0.00087 -0.00286 0.85390 D22 0.99606 0.00000 -0.00413 -0.00202 -0.00616 0.98990 D23 -1.09870 0.00000 -0.00397 -0.00190 -0.00587 -1.10457 D24 3.08194 0.00000 -0.00393 -0.00192 -0.00585 3.07609 D25 3.01602 0.00001 -0.00353 -0.00142 -0.00494 3.01108 D26 0.92127 0.00000 -0.00336 -0.00129 -0.00465 0.91662 D27 -1.18128 0.00001 -0.00332 -0.00131 -0.00463 -1.18591 D28 1.00991 0.00001 0.00168 -0.00325 -0.00157 1.00834 D29 -1.09348 -0.00001 0.00197 -0.00336 -0.00139 -1.09487 D30 3.09018 0.00001 0.00185 -0.00310 -0.00125 3.08894 D31 0.86335 0.00001 0.00385 0.00378 0.00763 0.87098 D32 -1.16305 -0.00002 0.00277 0.00280 0.00557 -1.15748 D33 2.99336 0.00000 0.00412 0.00388 0.00800 3.00136 D34 -1.24264 -0.00005 0.00391 0.00181 0.00572 -1.23692 D35 3.01415 -0.00008 0.00283 0.00083 0.00366 3.01782 D36 0.88738 -0.00006 0.00417 0.00192 0.00609 0.89347 D37 2.95227 0.00008 0.00537 0.00539 0.01075 2.96303 D38 0.92588 0.00005 0.00430 0.00440 0.00869 0.93458 D39 -1.20090 0.00007 0.00564 0.00549 0.01112 -1.18977 D40 -2.43673 0.00015 0.01719 0.02735 0.04454 -2.39219 D41 -0.44453 0.00013 0.01833 0.02849 0.04682 -0.39771 D42 1.66319 0.00005 0.01627 0.02581 0.04208 1.70528 D43 1.06138 -0.00002 -0.00621 -0.00843 -0.01464 1.04674 D44 -1.03377 0.00000 -0.00578 -0.00767 -0.01345 -1.04721 D45 -3.12466 -0.00002 -0.00625 -0.00835 -0.01460 -3.13925 D46 -3.10595 -0.00003 -0.00614 -0.00839 -0.01453 -3.12048 D47 1.08209 -0.00001 -0.00570 -0.00763 -0.01334 1.06875 D48 -1.00880 -0.00002 -0.00618 -0.00831 -0.01449 -1.02329 D49 -1.05531 -0.00001 -0.00520 -0.00767 -0.01287 -1.06817 D50 3.13273 0.00001 -0.00477 -0.00690 -0.01167 3.12106 D51 1.04184 0.00000 -0.00524 -0.00758 -0.01282 1.02902 D52 1.84911 0.00003 0.00331 -0.00629 -0.00298 1.84613 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.088637 0.001800 NO RMS Displacement 0.015147 0.001200 NO Predicted change in Energy=-1.032453D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.435985 1.351051 -1.528041 2 6 0 -1.632718 1.406272 -0.458551 3 1 0 -1.190225 2.316470 -0.058938 4 1 0 -2.710686 1.446973 -0.304536 5 6 0 -1.051424 0.202314 0.261780 6 6 0 0.439627 0.000713 -0.087128 7 1 0 0.503437 -0.083085 -1.173287 8 6 0 1.095793 -1.206034 0.566582 9 1 0 0.464337 -2.079903 0.395971 10 1 0 1.133915 -1.042492 1.645390 11 6 0 2.500242 -1.466296 0.037693 12 1 0 3.152401 -0.612555 0.217867 13 1 0 2.485471 -1.653503 -1.037160 14 1 0 2.937953 -2.337201 0.525133 15 6 0 -1.323995 0.246664 1.753218 16 1 0 -0.725274 1.035449 2.206664 17 1 0 -1.070609 -0.699253 2.228526 18 1 0 -2.376642 0.456131 1.939484 19 8 0 -1.768593 -1.005746 -0.185737 20 8 0 -1.710602 -1.193806 -1.470510 21 8 0 1.098273 1.207482 0.304288 22 8 0 2.026788 1.591553 -0.701547 23 1 0 1.571370 2.336036 -1.110706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088835 0.000000 3 H 1.775020 1.088095 0.000000 4 H 1.769471 1.089675 1.768656 0.000000 5 C 2.161236 1.518649 2.142844 2.150125 0.000000 6 C 2.723519 2.531435 2.831950 3.473241 1.544542 7 H 2.438022 2.700406 3.141358 3.664204 2.135055 8 C 4.163655 3.914053 4.245608 4.720866 2.585902 9 H 4.368580 4.157074 4.719387 4.796909 2.743001 10 H 4.733296 4.251738 4.425945 4.978012 2.870475 11 C 5.087519 5.057595 5.285661 5.979802 3.930497 12 H 5.287459 5.237420 5.245399 6.236213 4.282299 13 H 4.964486 5.162993 5.498031 6.095058 4.200110 14 H 6.078656 5.989346 6.248172 6.849485 4.736415 15 C 3.463938 2.516332 2.754252 2.756448 1.516789 16 H 3.814804 2.839778 2.643888 3.227590 2.140809 17 H 4.295235 3.459709 3.787002 3.703045 2.163627 18 H 3.702627 2.684542 2.976934 2.475677 2.152979 19 O 2.732563 2.431198 3.374568 2.630111 1.474454 20 O 2.560278 2.791153 3.819079 3.055058 2.320452 21 O 3.130575 2.842491 2.568854 3.864737 2.373471 22 O 3.568155 3.672242 3.359707 4.756278 3.511890 23 H 3.191950 3.399404 2.955166 4.447061 3.649045 6 7 8 9 10 6 C 0.000000 7 H 1.091254 0.000000 8 C 1.521226 2.153844 0.000000 9 H 2.136109 2.539957 1.091555 0.000000 10 H 2.138208 3.043502 1.091800 1.756589 0.000000 11 C 2.532555 2.714218 1.523134 2.156336 2.152010 12 H 2.797904 3.038529 2.168745 3.067657 2.509373 13 H 2.797225 2.532430 2.168737 2.514092 3.065308 14 H 3.475967 3.727270 2.162131 2.490313 2.487127 15 C 2.560806 3.465930 3.061668 3.233135 2.777566 16 H 2.772932 3.766287 3.321205 3.794629 2.844197 17 H 2.851845 3.798633 2.777082 2.760528 2.306032 18 H 3.499419 4.274921 4.087231 4.109144 3.828364 19 O 2.428769 2.643611 2.968300 2.545226 3.432044 20 O 2.822075 2.494797 3.467816 2.999880 4.221730 21 O 1.429445 2.050030 2.427728 3.349206 2.619583 22 O 2.329670 2.312477 3.209579 4.138283 3.639166 23 H 2.789675 2.645098 3.947876 4.795426 4.381995 11 12 13 14 15 11 C 0.000000 12 H 1.089333 0.000000 13 H 1.091134 1.761664 0.000000 14 H 1.089800 1.764881 1.764353 0.000000 15 C 4.527918 4.809749 5.090076 5.133104 0.000000 16 H 4.622458 4.659141 5.297333 5.255621 1.089157 17 H 4.259000 4.678042 4.921483 4.653277 1.088522 18 H 5.576426 5.888665 6.078742 6.168307 1.089329 19 O 4.299416 4.953148 4.386521 4.942639 2.350690 20 O 4.481087 5.180470 4.243365 5.186426 3.552019 21 O 3.030789 2.745805 3.450947 3.999747 2.981603 22 O 3.181363 2.640155 3.294452 4.215457 4.366045 23 H 4.079136 3.599854 4.093581 5.136406 4.577191 16 17 18 19 20 16 H 0.000000 17 H 1.768877 0.000000 18 H 1.770314 1.767535 0.000000 19 O 3.313394 2.531756 2.650165 0.000000 20 O 4.411582 3.786429 3.846292 1.299758 0.000000 21 O 2.640825 3.470214 3.913238 3.654781 4.099497 22 O 4.042375 4.840144 5.258748 4.627844 4.724152 23 H 4.239227 5.229101 5.331463 4.814398 4.833279 21 22 23 21 O 0.000000 22 O 1.421743 0.000000 23 H 1.870738 0.963883 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.460538 1.378690 -1.475911 2 6 0 -1.651429 1.397870 -0.404112 3 1 0 -1.216437 2.299792 0.021647 4 1 0 -2.728830 1.421789 -0.242783 5 6 0 -1.052799 0.178205 0.274382 6 6 0 0.438226 0.004198 -0.089179 7 1 0 0.496414 -0.044482 -1.177793 8 6 0 1.111352 -1.215321 0.522216 9 1 0 0.488394 -2.090264 0.327562 10 1 0 1.154180 -1.085587 1.605434 11 6 0 2.515337 -1.443216 -0.022601 12 1 0 3.159273 -0.588465 0.180855 13 1 0 2.496139 -1.596471 -1.102749 14 1 0 2.965385 -2.324230 0.434495 15 6 0 -1.316870 0.172332 1.767995 16 1 0 -0.724022 0.952928 2.242825 17 1 0 -1.050393 -0.785299 2.211631 18 1 0 -2.370588 0.364181 1.966766 19 8 0 -1.759505 -1.022924 -0.207146 20 8 0 -1.707199 -1.169586 -1.497543 21 8 0 1.086090 1.205166 0.336566 22 8 0 2.004327 1.631086 -0.661827 23 1 0 1.538415 2.383076 -1.044590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6233934 1.0091271 0.8575430 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 613.7856216550 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 613.7695588006 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.60D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006393 -0.001046 -0.001476 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) = -537.180247219 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002816 0.000042342 0.000211600 2 6 -0.000128543 -0.000209006 -0.000079821 3 1 -0.000076170 -0.000152732 -0.000070117 4 1 0.000209491 0.000035319 0.000002064 5 6 0.000336794 0.000555685 -0.000016744 6 6 -0.000467586 -0.000442793 -0.000243532 7 1 0.000081648 0.000099895 0.000297511 8 6 -0.000048009 0.000152348 0.000104319 9 1 0.000089696 0.000169135 0.000028489 10 1 -0.000021773 -0.000025569 -0.000207938 11 6 0.000181472 -0.000090886 -0.000068707 12 1 -0.000137429 -0.000209554 0.000016310 13 1 -0.000045934 0.000014013 0.000211068 14 1 -0.000058607 0.000193070 -0.000114949 15 6 -0.000025364 -0.000137380 0.000028615 16 1 -0.000122789 -0.000123235 -0.000037448 17 1 -0.000027645 0.000197309 -0.000050956 18 1 0.000184414 -0.000035524 -0.000038825 19 8 -0.000050520 -0.000261463 -0.000947058 20 8 -0.000035819 0.000110118 0.000890189 21 8 -0.000158696 -0.000045126 0.000589127 22 8 0.000027276 0.000807366 -0.000940229 23 1 0.000291278 -0.000643332 0.000437031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947058 RMS 0.000295555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000897691 RMS 0.000161081 Search for a local minimum. Step number 7 out of a maximum of 123 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= -1.65D-05 DEPred=-1.03D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 9.29D-02 DXNew= 7.7015D-01 2.7861D-01 Trust test= 1.59D+00 RLast= 9.29D-02 DXMaxT set to 4.58D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00269 0.00336 0.00398 0.00408 Eigenvalues --- 0.00480 0.00582 0.00775 0.03557 0.04063 Eigenvalues --- 0.04218 0.04902 0.04954 0.05514 0.05527 Eigenvalues --- 0.05610 0.05689 0.05778 0.05795 0.06234 Eigenvalues --- 0.07390 0.08067 0.08348 0.12176 0.15743 Eigenvalues --- 0.15887 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16024 0.16030 0.16128 0.16178 0.16889 Eigenvalues --- 0.17236 0.17658 0.20086 0.22710 0.24936 Eigenvalues --- 0.26378 0.28111 0.29161 0.29549 0.29829 Eigenvalues --- 0.32023 0.33587 0.34013 0.34039 0.34064 Eigenvalues --- 0.34143 0.34237 0.34271 0.34300 0.34372 Eigenvalues --- 0.34401 0.34453 0.34536 0.36780 0.38830 Eigenvalues --- 0.41301 0.55786 0.95394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.71625043D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37932 0.90618 -0.89871 -0.36681 -0.01998 Iteration 1 RMS(Cart)= 0.02913991 RMS(Int)= 0.00099025 Iteration 2 RMS(Cart)= 0.00136554 RMS(Int)= 0.00001110 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00001106 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05760 -0.00021 0.00062 -0.00049 0.00013 2.05773 R2 2.05620 -0.00018 0.00079 -0.00034 0.00045 2.05665 R3 2.05919 -0.00021 0.00066 -0.00042 0.00024 2.05943 R4 2.86983 -0.00026 0.00078 -0.00051 0.00027 2.87010 R5 2.91876 -0.00028 0.00039 -0.00110 -0.00072 2.91805 R6 2.86632 -0.00010 0.00006 -0.00023 -0.00017 2.86615 R7 2.78631 0.00018 -0.00194 -0.00119 -0.00313 2.78319 R8 2.06217 -0.00030 0.00023 -0.00119 -0.00096 2.06121 R9 2.87470 -0.00019 0.00017 -0.00058 -0.00041 2.87429 R10 2.70126 0.00020 0.00059 0.00052 0.00111 2.70237 R11 2.06274 -0.00019 0.00060 -0.00057 0.00003 2.06277 R12 2.06320 -0.00021 0.00062 -0.00048 0.00014 2.06334 R13 2.87831 -0.00006 -0.00026 -0.00044 -0.00071 2.87760 R14 2.05854 -0.00024 0.00110 -0.00028 0.00082 2.05936 R15 2.06194 -0.00021 0.00066 -0.00050 0.00017 2.06211 R16 2.05942 -0.00023 0.00064 -0.00057 0.00007 2.05949 R17 2.05821 -0.00017 0.00063 -0.00038 0.00025 2.05846 R18 2.05701 -0.00020 0.00067 -0.00038 0.00029 2.05730 R19 2.05853 -0.00019 0.00057 -0.00048 0.00009 2.05863 R20 2.45619 -0.00090 0.00315 0.00014 0.00329 2.45947 R21 2.68671 0.00061 -0.00133 0.00043 -0.00089 2.68581 R22 1.82148 -0.00082 0.00200 -0.00107 0.00093 1.82241 A1 1.90676 -0.00002 0.00146 0.00054 0.00200 1.90876 A2 1.89596 0.00001 -0.00057 0.00017 -0.00040 1.89556 A3 1.93535 0.00001 -0.00018 0.00027 0.00009 1.93543 A4 1.89562 -0.00002 -0.00012 -0.00057 -0.00069 1.89494 A5 1.91060 -0.00002 -0.00044 -0.00102 -0.00145 1.90915 A6 1.91902 0.00003 -0.00014 0.00060 0.00047 1.91949 A7 1.94534 0.00004 -0.00196 -0.00049 -0.00246 1.94287 A8 1.95458 0.00002 -0.00096 0.00016 -0.00082 1.95376 A9 1.89590 -0.00002 0.00221 0.00051 0.00272 1.89862 A10 1.98168 0.00000 -0.00072 -0.00053 -0.00126 1.98042 A11 1.86925 -0.00003 0.00097 0.00037 0.00135 1.87060 A12 1.80800 -0.00002 0.00100 0.00010 0.00110 1.80911 A13 1.86640 -0.00001 0.00029 0.00063 0.00092 1.86732 A14 2.00741 -0.00008 0.00198 0.00163 0.00364 2.01104 A15 1.84706 0.00010 0.00473 0.00377 0.00852 1.85559 A16 1.91939 0.00007 -0.00158 -0.00022 -0.00183 1.91756 A17 1.88644 -0.00005 0.00028 -0.00140 -0.00118 1.88526 A18 1.93187 -0.00003 -0.00539 -0.00433 -0.00976 1.92212 A19 1.89482 -0.00007 0.00183 0.00072 0.00256 1.89738 A20 1.89742 -0.00005 0.00136 0.00101 0.00235 1.89977 A21 1.96499 0.00016 -0.00579 -0.00329 -0.00909 1.95590 A22 1.86979 0.00002 0.00062 0.00017 0.00077 1.87056 A23 1.92021 -0.00005 0.00244 0.00123 0.00367 1.92388 A24 1.91400 -0.00002 -0.00013 0.00033 0.00019 1.91419 A25 1.93979 -0.00001 -0.00172 -0.00152 -0.00324 1.93655 A26 1.93787 -0.00007 0.00044 -0.00026 0.00018 1.93805 A27 1.93006 0.00005 0.00087 0.00143 0.00230 1.93237 A28 1.88126 0.00005 -0.00022 0.00035 0.00012 1.88138 A29 1.88796 -0.00003 0.00039 -0.00007 0.00033 1.88829 A30 1.88486 0.00000 0.00026 0.00009 0.00035 1.88521 A31 1.90896 0.00005 -0.00064 0.00003 -0.00062 1.90835 A32 1.94133 0.00005 -0.00094 -0.00019 -0.00113 1.94021 A33 1.92560 -0.00003 0.00065 0.00031 0.00096 1.92656 A34 1.89609 -0.00004 0.00049 -0.00007 0.00042 1.89651 A35 1.89732 -0.00002 0.00037 -0.00011 0.00026 1.89758 A36 1.89376 -0.00001 0.00011 0.00003 0.00013 1.89389 A37 1.97889 0.00004 -0.00131 -0.00007 -0.00138 1.97751 A38 1.91268 -0.00010 0.00216 0.00012 0.00228 1.91496 A39 1.77255 -0.00024 0.00286 -0.00092 0.00193 1.77449 D1 0.91044 -0.00005 0.00175 0.00014 0.00188 0.91232 D2 -3.13121 0.00000 -0.00166 -0.00085 -0.00251 -3.13372 D3 -1.14502 -0.00002 0.00033 -0.00035 -0.00001 -1.14504 D4 -1.19459 -0.00002 0.00033 -0.00004 0.00029 -1.19430 D5 1.04695 0.00003 -0.00308 -0.00103 -0.00411 1.04285 D6 3.03314 0.00000 -0.00108 -0.00052 -0.00161 3.03153 D7 3.00749 -0.00001 0.00084 0.00091 0.00174 3.00923 D8 -1.03415 0.00005 -0.00257 -0.00008 -0.00265 -1.03681 D9 0.95203 0.00002 -0.00058 0.00042 -0.00016 0.95187 D10 -0.98067 0.00006 -0.00364 0.00016 -0.00348 -0.98416 D11 -3.11732 0.00003 -0.00313 -0.00109 -0.00421 -3.12153 D12 1.02757 0.00004 -0.00099 0.00062 -0.00038 1.02720 D13 3.07551 -0.00001 -0.00003 0.00080 0.00076 3.07628 D14 0.93887 -0.00004 0.00048 -0.00045 0.00004 0.93890 D15 -1.19942 -0.00003 0.00262 0.00126 0.00387 -1.19555 D16 1.09078 0.00003 -0.00146 0.00073 -0.00073 1.09005 D17 -1.04587 0.00000 -0.00095 -0.00052 -0.00146 -1.04733 D18 3.09903 0.00001 0.00119 0.00119 0.00237 3.10140 D19 -1.23229 -0.00002 -0.00480 -0.00133 -0.00612 -1.23841 D20 2.95643 -0.00002 -0.00440 -0.00114 -0.00554 2.95090 D21 0.85390 -0.00003 -0.00434 -0.00126 -0.00560 0.84830 D22 0.98990 0.00006 -0.00894 -0.00231 -0.01125 0.97865 D23 -1.10457 0.00005 -0.00854 -0.00212 -0.01066 -1.11523 D24 3.07609 0.00004 -0.00849 -0.00224 -0.01073 3.06536 D25 3.01108 0.00001 -0.00752 -0.00206 -0.00958 3.00150 D26 0.91662 0.00000 -0.00712 -0.00187 -0.00900 0.90762 D27 -1.18591 0.00000 -0.00707 -0.00199 -0.00906 -1.19497 D28 1.00834 0.00002 0.00107 -0.00174 -0.00066 1.00768 D29 -1.09487 0.00000 0.00163 -0.00165 -0.00002 -1.09489 D30 3.08894 0.00002 0.00151 -0.00126 0.00025 3.08919 D31 0.87098 -0.00005 0.00910 0.00230 0.01141 0.88238 D32 -1.15748 -0.00001 0.00665 0.00116 0.00781 -1.14966 D33 3.00136 -0.00006 0.00968 0.00219 0.01188 3.01324 D34 -1.23692 -0.00004 0.00852 0.00051 0.00905 -1.22787 D35 3.01782 0.00000 0.00607 -0.00063 0.00545 3.02327 D36 0.89347 -0.00005 0.00910 0.00040 0.00952 0.90299 D37 2.96303 0.00000 0.01263 0.00511 0.01772 2.98075 D38 0.93458 0.00004 0.01018 0.00397 0.01413 0.94870 D39 -1.18977 -0.00001 0.01321 0.00500 0.01819 -1.17158 D40 -2.39219 0.00013 0.04438 0.04839 0.09275 -2.29944 D41 -0.39771 0.00014 0.04713 0.05030 0.09742 -0.30029 D42 1.70528 0.00017 0.04208 0.04654 0.08866 1.79393 D43 1.04674 0.00003 -0.01532 -0.01016 -0.02547 1.02126 D44 -1.04721 0.00001 -0.01419 -0.00941 -0.02359 -1.07081 D45 -3.13925 0.00002 -0.01538 -0.01030 -0.02567 3.11826 D46 -3.12048 0.00001 -0.01517 -0.01061 -0.02578 3.13692 D47 1.06875 -0.00001 -0.01404 -0.00986 -0.02390 1.04485 D48 -1.02329 0.00000 -0.01523 -0.01074 -0.02598 -1.04927 D49 -1.06817 0.00000 -0.01306 -0.00948 -0.02254 -1.09071 D50 3.12106 -0.00002 -0.01193 -0.00872 -0.02065 3.10040 D51 1.02902 -0.00001 -0.01311 -0.00961 -0.02273 1.00629 D52 1.84613 0.00001 0.00224 -0.00688 -0.00465 1.84148 Item Value Threshold Converged? Maximum Force 0.000898 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.179778 0.001800 NO RMS Displacement 0.029174 0.001200 NO Predicted change in Energy=-2.089447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.410742 1.355946 -1.529801 2 6 0 -1.610287 1.412058 -0.460808 3 1 0 -1.158528 2.315824 -0.056345 4 1 0 -2.688359 1.465766 -0.310649 5 6 0 -1.045708 0.200215 0.259897 6 6 0 0.444236 -0.014038 -0.084496 7 1 0 0.511423 -0.099228 -1.169830 8 6 0 1.093375 -1.223803 0.570148 9 1 0 0.465044 -2.098221 0.390916 10 1 0 1.125475 -1.065718 1.650041 11 6 0 2.501593 -1.470960 0.046096 12 1 0 3.138248 -0.602758 0.214888 13 1 0 2.490751 -1.673148 -1.026178 14 1 0 2.954224 -2.327119 0.545958 15 6 0 -1.320157 0.248698 1.750770 16 1 0 -0.706877 1.025715 2.205396 17 1 0 -1.084989 -0.702681 2.224892 18 1 0 -2.368914 0.477699 1.936272 19 8 0 -1.772704 -0.999557 -0.188614 20 8 0 -1.712398 -1.187204 -1.475100 21 8 0 1.123342 1.181613 0.308223 22 8 0 1.968569 1.621474 -0.746349 23 1 0 1.476236 2.376663 -1.088870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088904 0.000000 3 H 1.776527 1.088333 0.000000 4 H 1.769377 1.089804 1.768517 0.000000 5 C 2.161477 1.518792 2.142088 2.150685 0.000000 6 C 2.721526 2.529114 2.828056 3.471904 1.544164 7 H 2.437587 2.699694 3.140233 3.664151 2.135051 8 C 4.163591 3.914130 4.241759 4.723462 2.588389 9 H 4.374813 4.165871 4.724385 4.810212 2.753605 10 H 4.733735 4.251993 4.423036 4.979764 2.872128 11 C 5.077521 5.047405 5.267515 5.973879 3.927070 12 H 5.251074 5.202368 5.201344 6.205186 4.260549 13 H 4.964947 5.163008 5.492696 6.098192 4.203572 14 H 6.076732 5.985798 6.231727 6.852627 4.740116 15 C 3.463574 2.515682 2.750418 2.757296 1.516699 16 H 3.815256 2.841488 2.642696 3.232708 2.140379 17 H 4.294390 3.458474 3.784287 3.701612 2.162862 18 H 3.701766 2.682263 2.968882 2.475273 2.153626 19 O 2.734629 2.432356 3.374383 2.632705 1.472799 20 O 2.561562 2.792021 3.819796 3.057237 2.319401 21 O 3.135333 2.849077 2.574155 3.872055 2.381230 22 O 3.479087 3.596331 3.276730 4.679857 3.481145 23 H 3.093691 3.294168 2.830510 4.333499 3.593925 6 7 8 9 10 6 C 0.000000 7 H 1.090744 0.000000 8 C 1.521010 2.151943 0.000000 9 H 2.137819 2.536543 1.091573 0.000000 10 H 2.139798 3.043491 1.091874 1.757164 0.000000 11 C 2.524360 2.705717 1.522759 2.158678 2.151873 12 H 2.773793 3.011843 2.166428 3.068129 2.515005 13 H 2.797792 2.532904 2.168600 2.508452 3.065142 14 H 3.471003 3.724877 2.163481 2.504487 2.480817 15 C 2.559357 3.464916 3.063864 3.247178 2.778300 16 H 2.765818 3.760572 3.312895 3.797987 2.835494 17 H 2.854125 3.799583 2.784783 2.777336 2.312661 18 H 3.498445 4.275167 4.092536 4.129746 3.830773 19 O 2.428355 2.643977 2.973283 2.559381 3.432851 20 O 2.821554 2.494446 3.472282 3.008857 4.223125 21 O 1.430033 2.049303 2.419820 3.346267 2.617437 22 O 2.331639 2.294216 3.254954 4.170143 3.697904 23 H 2.790921 2.658468 3.982747 4.820463 4.413009 11 12 13 14 15 11 C 0.000000 12 H 1.089769 0.000000 13 H 1.091223 1.762166 0.000000 14 H 1.089837 1.765472 1.764680 0.000000 15 C 4.524257 4.791793 5.091949 5.133881 0.000000 16 H 4.603286 4.625909 5.286942 5.234395 1.089290 17 H 4.266260 4.678230 4.929217 4.666140 1.088677 18 H 5.576009 5.870212 6.084291 6.175417 1.089378 19 O 4.306613 4.943451 4.396850 4.964460 2.350351 20 O 4.489129 5.169759 4.254896 5.211665 3.552732 21 O 3.000738 2.693054 3.435127 3.964826 2.986964 22 O 3.236547 2.690601 3.347464 4.270007 4.351532 23 H 4.140496 3.652262 4.175421 5.194485 4.517920 16 17 18 19 20 16 H 0.000000 17 H 1.769379 0.000000 18 H 1.770626 1.767785 0.000000 19 O 3.311947 2.527073 2.655728 0.000000 20 O 4.410684 3.783959 3.852321 1.301497 0.000000 21 O 2.640695 3.478636 3.916872 3.659431 4.102799 22 O 4.028118 4.853266 5.226704 4.601955 4.687139 23 H 4.176509 5.198389 5.248116 4.771261 4.797678 21 22 23 21 O 0.000000 22 O 1.421270 0.000000 23 H 1.872044 0.964377 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.446096 1.404297 -1.443069 2 6 0 -1.638095 1.401117 -0.371230 3 1 0 -1.199108 2.290593 0.076643 4 1 0 -2.715719 1.427544 -0.210912 5 6 0 -1.046575 0.163767 0.281301 6 6 0 0.444124 -0.005447 -0.084248 7 1 0 0.504173 -0.032832 -1.172993 8 6 0 1.119628 -1.235764 0.501829 9 1 0 0.505374 -2.110831 0.281645 10 1 0 1.157522 -1.133527 1.588246 11 6 0 2.527768 -1.429956 -0.044272 12 1 0 3.150371 -0.560403 0.165104 13 1 0 2.511965 -1.576244 -1.125530 14 1 0 2.999350 -2.302684 0.407062 15 6 0 -1.309979 0.129674 1.774563 16 1 0 -0.706871 0.892888 2.264785 17 1 0 -1.054349 -0.840701 2.196752 18 1 0 -2.361095 0.329816 1.979114 19 8 0 -1.755891 -1.023924 -0.224067 20 8 0 -1.702518 -1.143268 -1.518982 21 8 0 1.105189 1.180171 0.365528 22 8 0 1.934140 1.689433 -0.670571 23 1 0 1.425890 2.452443 -0.969770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6094661 1.0154318 0.8616273 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 613.9711861648 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 613.9550540069 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.59D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.009686 -0.002022 -0.003537 Ang= -1.20 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) = -537.180276421 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000025012 0.000112272 0.000247952 2 6 -0.000346551 -0.000447097 -0.000190965 3 1 -0.000112969 -0.000118167 -0.000130144 4 1 0.000306567 0.000109786 0.000023630 5 6 0.000694746 0.000950700 0.000217358 6 6 -0.000550595 -0.000520419 -0.000314077 7 1 0.000171231 0.000105776 0.000288684 8 6 0.000001597 0.000347471 0.000085180 9 1 0.000114126 0.000249465 0.000086027 10 1 -0.000069447 -0.000006168 -0.000229327 11 6 0.000399318 -0.000255326 -0.000068767 12 1 -0.000137684 -0.000423718 0.000049689 13 1 -0.000068903 0.000011563 0.000266548 14 1 -0.000090223 0.000231775 -0.000181622 15 6 0.000001056 -0.000269218 0.000092150 16 1 -0.000207867 -0.000169933 -0.000026680 17 1 -0.000019997 0.000288558 -0.000009188 18 1 0.000218328 -0.000062853 -0.000028332 19 8 -0.000173112 -0.000571369 -0.002523690 20 8 -0.000166506 0.000253875 0.002224124 21 8 -0.000242524 -0.000137472 0.000789976 22 8 -0.000255215 0.001318113 -0.001198679 23 1 0.000509611 -0.000997612 0.000530154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002523690 RMS 0.000554459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002243021 RMS 0.000304812 Search for a local minimum. Step number 8 out of a maximum of 123 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= -2.92D-05 DEPred=-2.09D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 7.7015D-01 5.5123D-01 Trust test= 1.40D+00 RLast= 1.84D-01 DXMaxT set to 5.51D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00294 0.00341 0.00408 0.00414 Eigenvalues --- 0.00565 0.00647 0.00792 0.03691 0.04066 Eigenvalues --- 0.04212 0.04924 0.05217 0.05517 0.05600 Eigenvalues --- 0.05640 0.05742 0.05788 0.05818 0.06226 Eigenvalues --- 0.07703 0.08076 0.08294 0.12137 0.15771 Eigenvalues --- 0.15984 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16023 0.16117 0.16236 0.16375 0.16910 Eigenvalues --- 0.17522 0.17943 0.20128 0.24813 0.26407 Eigenvalues --- 0.27383 0.28047 0.29303 0.29703 0.29831 Eigenvalues --- 0.32471 0.34007 0.34021 0.34073 0.34136 Eigenvalues --- 0.34190 0.34239 0.34274 0.34314 0.34358 Eigenvalues --- 0.34486 0.34521 0.35470 0.36253 0.39130 Eigenvalues --- 0.42227 0.54838 2.29363 Eigenvalue 1 is 1.22D-05 Eigenvector: D41 D40 D42 D48 D46 1 -0.53431 -0.50876 -0.48769 0.13842 0.13738 D45 D43 D47 D44 D51 1 0.13620 0.13516 0.12749 0.12527 0.12145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.08313405D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.39988 2.36524 0.41494 -1.02712 -0.35317 Iteration 1 RMS(Cart)= 0.00886608 RMS(Int)= 0.00002454 Iteration 2 RMS(Cart)= 0.00003467 RMS(Int)= 0.00000864 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05773 -0.00024 0.00044 -0.00094 -0.00050 2.05723 R2 2.05665 -0.00019 0.00030 -0.00087 -0.00057 2.05609 R3 2.05943 -0.00029 0.00042 -0.00080 -0.00038 2.05905 R4 2.87010 -0.00020 0.00043 -0.00135 -0.00092 2.86918 R5 2.91805 -0.00022 0.00126 -0.00231 -0.00105 2.91700 R6 2.86615 0.00002 0.00025 -0.00078 -0.00053 2.86561 R7 2.78319 0.00052 0.00168 -0.00157 0.00011 2.78329 R8 2.06121 -0.00028 0.00120 -0.00195 -0.00074 2.06046 R9 2.87429 -0.00006 0.00071 -0.00158 -0.00087 2.87342 R10 2.70237 0.00019 -0.00058 0.00091 0.00033 2.70270 R11 2.06277 -0.00028 0.00053 -0.00086 -0.00033 2.06244 R12 2.06334 -0.00023 0.00045 -0.00099 -0.00054 2.06280 R13 2.87760 0.00014 0.00050 -0.00107 -0.00057 2.87703 R14 2.05936 -0.00041 0.00021 -0.00059 -0.00038 2.05898 R15 2.06211 -0.00026 0.00047 -0.00095 -0.00047 2.06164 R16 2.05949 -0.00030 0.00059 -0.00105 -0.00046 2.05903 R17 2.05846 -0.00025 0.00037 -0.00070 -0.00033 2.05813 R18 2.05730 -0.00026 0.00035 -0.00077 -0.00043 2.05687 R19 2.05863 -0.00023 0.00046 -0.00091 -0.00045 2.05818 R20 2.45947 -0.00224 -0.00001 0.00004 0.00003 2.45950 R21 2.68581 0.00075 0.00004 0.00141 0.00145 2.68726 R22 1.82241 -0.00123 0.00100 -0.00200 -0.00100 1.82140 A1 1.90876 -0.00010 -0.00067 0.00063 -0.00004 1.90871 A2 1.89556 0.00000 -0.00010 0.00033 0.00023 1.89579 A3 1.93543 0.00006 -0.00028 0.00018 -0.00010 1.93533 A4 1.89494 -0.00010 0.00065 -0.00031 0.00033 1.89527 A5 1.90915 0.00006 0.00102 -0.00135 -0.00033 1.90882 A6 1.91949 0.00009 -0.00061 0.00054 -0.00007 1.91941 A7 1.94287 0.00010 0.00066 -0.00018 0.00047 1.94334 A8 1.95376 0.00009 -0.00026 0.00049 0.00022 1.95398 A9 1.89862 -0.00016 -0.00063 0.00092 0.00029 1.89892 A10 1.98042 -0.00007 0.00056 -0.00017 0.00037 1.98079 A11 1.87060 0.00002 -0.00030 -0.00070 -0.00099 1.86961 A12 1.80911 -0.00001 -0.00013 -0.00037 -0.00049 1.80862 A13 1.86732 0.00008 -0.00061 0.00037 -0.00024 1.86708 A14 2.01104 -0.00029 -0.00162 0.00208 0.00048 2.01152 A15 1.85559 -0.00002 -0.00471 0.00490 0.00021 1.85580 A16 1.91756 0.00011 0.00049 -0.00028 0.00019 1.91775 A17 1.88526 -0.00010 0.00123 -0.00209 -0.00090 1.88436 A18 1.92212 0.00022 0.00518 -0.00499 0.00016 1.92227 A19 1.89738 -0.00031 -0.00076 0.00128 0.00053 1.89790 A20 1.89977 -0.00027 -0.00120 0.00105 -0.00017 1.89959 A21 1.95590 0.00086 0.00395 -0.00488 -0.00094 1.95496 A22 1.87056 0.00011 -0.00014 0.00063 0.00047 1.87103 A23 1.92388 -0.00030 -0.00153 0.00205 0.00053 1.92441 A24 1.91419 -0.00013 -0.00046 0.00012 -0.00035 1.91384 A25 1.93655 0.00013 0.00169 -0.00215 -0.00046 1.93609 A26 1.93805 -0.00011 0.00022 -0.00037 -0.00015 1.93790 A27 1.93237 0.00005 -0.00154 0.00178 0.00024 1.93260 A28 1.88138 0.00005 -0.00040 0.00048 0.00008 1.88146 A29 1.88829 -0.00011 0.00013 -0.00003 0.00010 1.88839 A30 1.88521 -0.00001 -0.00011 0.00032 0.00021 1.88542 A31 1.90835 0.00010 0.00010 0.00000 0.00011 1.90846 A32 1.94021 0.00014 0.00024 -0.00021 0.00003 1.94024 A33 1.92656 -0.00003 -0.00046 0.00022 -0.00024 1.92633 A34 1.89651 -0.00011 0.00004 -0.00006 -0.00002 1.89649 A35 1.89758 -0.00006 0.00011 -0.00012 -0.00001 1.89757 A36 1.89389 -0.00004 -0.00003 0.00016 0.00013 1.89402 A37 1.97751 0.00023 0.00048 -0.00077 -0.00029 1.97722 A38 1.91496 -0.00007 -0.00053 -0.00061 -0.00113 1.91383 A39 1.77449 -0.00028 0.00056 -0.00248 -0.00192 1.77257 D1 0.91232 -0.00007 -0.00004 -0.00179 -0.00184 0.91048 D2 -3.13372 -0.00001 0.00100 -0.00177 -0.00077 -3.13449 D3 -1.14504 -0.00006 0.00032 -0.00140 -0.00108 -1.14612 D4 -1.19430 -0.00001 0.00030 -0.00180 -0.00150 -1.19580 D5 1.04285 0.00005 0.00134 -0.00178 -0.00044 1.04241 D6 3.03153 0.00000 0.00066 -0.00141 -0.00074 3.03078 D7 3.00923 0.00003 -0.00074 -0.00092 -0.00167 3.00756 D8 -1.03681 0.00009 0.00029 -0.00090 -0.00060 -1.03741 D9 0.95187 0.00004 -0.00038 -0.00053 -0.00091 0.95096 D10 -0.98416 0.00011 -0.00188 0.01237 0.01050 -0.97366 D11 -3.12153 0.00011 -0.00097 0.01108 0.01012 -3.11142 D12 1.02720 0.00003 -0.00303 0.01249 0.00945 1.03665 D13 3.07628 -0.00004 -0.00250 0.01199 0.00949 3.08577 D14 0.93890 -0.00005 -0.00159 0.01070 0.00911 0.94802 D15 -1.19555 -0.00012 -0.00365 0.01211 0.00845 -1.18711 D16 1.09005 0.00000 -0.00245 0.01296 0.01050 1.10055 D17 -1.04733 -0.00001 -0.00154 0.01166 0.01012 -1.03720 D18 3.10140 -0.00009 -0.00360 0.01307 0.00946 3.11086 D19 -1.23841 -0.00006 0.00187 -0.00198 -0.00011 -1.23853 D20 2.95090 -0.00007 0.00160 -0.00178 -0.00018 2.95072 D21 0.84830 -0.00009 0.00178 -0.00199 -0.00021 0.84810 D22 0.97865 0.00010 0.00298 -0.00196 0.00102 0.97967 D23 -1.11523 0.00008 0.00271 -0.00175 0.00096 -1.11427 D24 3.06536 0.00007 0.00289 -0.00196 0.00093 3.06630 D25 3.00150 0.00008 0.00281 -0.00309 -0.00028 3.00122 D26 0.90762 0.00007 0.00255 -0.00289 -0.00034 0.90728 D27 -1.19497 0.00006 0.00273 -0.00310 -0.00037 -1.19534 D28 1.00768 0.00000 0.00215 0.00338 0.00554 1.01322 D29 -1.09489 -0.00005 0.00190 0.00349 0.00539 -1.08950 D30 3.08919 0.00003 0.00147 0.00420 0.00567 3.09485 D31 0.88238 -0.00010 -0.00224 0.00787 0.00563 0.88801 D32 -1.14966 0.00008 -0.00097 0.00584 0.00488 -1.14479 D33 3.01324 -0.00013 -0.00210 0.00814 0.00605 3.01929 D34 -1.22787 -0.00009 -0.00069 0.00613 0.00546 -1.22240 D35 3.02327 0.00010 0.00059 0.00411 0.00471 3.02798 D36 0.90299 -0.00012 -0.00054 0.00641 0.00588 0.90887 D37 2.98075 -0.00017 -0.00557 0.01194 0.00636 2.98711 D38 0.94870 0.00002 -0.00429 0.00992 0.00561 0.95431 D39 -1.17158 -0.00020 -0.00542 0.01222 0.00678 -1.16480 D40 -2.29944 0.00019 -0.05845 0.04826 -0.01021 -2.30965 D41 -0.30029 0.00022 -0.06091 0.05011 -0.01081 -0.31109 D42 1.79393 0.00042 -0.05662 0.04556 -0.01104 1.78289 D43 1.02126 0.00012 0.01127 -0.01370 -0.00241 1.01885 D44 -1.07081 0.00004 0.01051 -0.01263 -0.00211 -1.07292 D45 3.11826 0.00010 0.01153 -0.01397 -0.00243 3.11583 D46 3.13692 0.00009 0.01194 -0.01394 -0.00201 3.13491 D47 1.04485 0.00002 0.01117 -0.01288 -0.00171 1.04314 D48 -1.04927 0.00007 0.01219 -0.01421 -0.00203 -1.05129 D49 -1.09071 -0.00002 0.01055 -0.01188 -0.00133 -1.09204 D50 3.10040 -0.00010 0.00979 -0.01081 -0.00103 3.09937 D51 1.00629 -0.00004 0.01081 -0.01215 -0.00135 1.00494 D52 1.84148 -0.00003 0.00898 -0.00048 0.00850 1.84998 Item Value Threshold Converged? Maximum Force 0.002243 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.036243 0.001800 NO RMS Displacement 0.008868 0.001200 NO Predicted change in Energy=-3.869435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.415188 1.348245 -1.532139 2 6 0 -1.614161 1.408449 -0.463532 3 1 0 -1.163619 2.314302 -0.063207 4 1 0 -2.692015 1.460658 -0.312736 5 6 0 -1.046897 0.201098 0.261562 6 6 0 0.442040 -0.013662 -0.084382 7 1 0 0.508405 -0.093259 -1.169796 8 6 0 1.090062 -1.227024 0.563608 9 1 0 0.464013 -2.101080 0.375891 10 1 0 1.118481 -1.076383 1.644378 11 6 0 2.500385 -1.467015 0.042768 12 1 0 3.133423 -0.597832 0.218665 13 1 0 2.493412 -1.662809 -1.030468 14 1 0 2.954086 -2.324410 0.538996 15 6 0 -1.319339 0.255416 1.752315 16 1 0 -0.706779 1.035127 2.202868 17 1 0 -1.082183 -0.693411 2.230028 18 1 0 -2.367987 0.483639 1.937996 19 8 0 -1.772581 -1.002045 -0.180178 20 8 0 -1.708238 -1.198961 -1.465096 21 8 0 1.123326 1.179437 0.312935 22 8 0 1.978791 1.613823 -0.736673 23 1 0 1.495415 2.374932 -1.077347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088639 0.000000 3 H 1.776039 1.088034 0.000000 4 H 1.769143 1.089603 1.768323 0.000000 5 C 2.160775 1.518304 2.141198 2.150052 0.000000 6 C 2.720310 2.528659 2.828075 3.471032 1.543610 7 H 2.430934 2.694295 3.133138 3.659494 2.134103 8 C 4.159381 3.913254 4.244169 4.721834 2.587925 9 H 4.366901 4.164161 4.726266 4.808398 2.756074 10 H 4.731656 4.252648 4.429512 4.978630 2.869321 11 C 5.073238 5.045208 5.266357 5.971488 3.926026 12 H 5.248085 5.199049 5.198514 6.201249 4.256195 13 H 4.959362 5.160058 5.488796 6.095887 4.204435 14 H 6.071948 5.983993 6.231837 6.850594 4.739517 15 C 3.462817 2.515231 2.749433 2.757043 1.516417 16 H 3.814467 2.841197 2.641985 3.232724 2.140082 17 H 4.293385 3.457757 3.783107 3.700976 2.162464 18 H 3.700973 2.681579 2.967598 2.474945 2.153030 19 O 2.734848 2.432256 3.373822 2.632078 1.472856 20 O 2.564885 2.794740 3.821639 3.060935 2.319243 21 O 3.142746 2.854677 2.580605 3.876516 2.381103 22 O 3.496054 3.609167 3.289220 4.692505 3.485261 23 H 3.119700 3.313656 2.846510 4.353745 3.602995 6 7 8 9 10 6 C 0.000000 7 H 1.090350 0.000000 8 C 1.520550 2.151380 0.000000 9 H 2.137673 2.534258 1.091397 0.000000 10 H 2.139056 3.042746 1.091588 1.757097 0.000000 11 C 2.522932 2.706567 1.522459 2.158662 2.151141 12 H 2.770674 3.012164 2.165685 3.067609 2.514291 13 H 2.796943 2.534393 2.168036 2.507666 3.064169 14 H 3.469658 3.725501 2.163203 2.505382 2.479695 15 C 2.558968 3.464240 3.068528 3.260055 2.779983 16 H 2.766091 3.758296 3.321617 3.813711 2.846395 17 H 2.853386 3.801179 2.789327 2.794652 2.309237 18 H 3.497652 4.273735 4.095536 4.140189 3.830841 19 O 2.427060 2.647288 2.966236 2.553320 3.419469 20 O 2.816913 2.494652 3.456430 2.986926 4.204069 21 O 1.430209 2.048505 2.419710 3.346707 2.619444 22 O 2.331479 2.294288 3.248227 4.163274 3.694150 23 H 2.793019 2.659830 3.978835 4.817714 4.411512 11 12 13 14 15 11 C 0.000000 12 H 1.089567 0.000000 13 H 1.090972 1.761853 0.000000 14 H 1.089592 1.765176 1.764413 0.000000 15 C 4.525441 4.786147 5.095149 5.137101 0.000000 16 H 4.605719 4.620689 5.289097 5.239932 1.089117 17 H 4.268181 4.671836 4.935124 4.670248 1.088451 18 H 5.576557 5.864400 6.087053 6.177928 1.089140 19 O 4.303968 4.938758 4.399806 4.960568 2.349716 20 O 4.478618 5.161210 4.249461 5.198103 3.552209 21 O 2.995495 2.684783 3.429319 3.959764 2.981987 22 O 3.220427 2.671565 3.329785 4.253024 4.349482 23 H 4.126158 3.633186 4.159512 5.179199 4.519090 16 17 18 19 20 16 H 0.000000 17 H 1.769042 0.000000 18 H 1.770284 1.767490 0.000000 19 O 3.311330 2.526063 2.654887 0.000000 20 O 4.409992 3.781728 3.853239 1.301511 0.000000 21 O 2.634759 3.470890 3.913339 3.659002 4.103161 22 O 4.023441 4.847082 5.227393 4.607086 4.694309 23 H 4.171875 5.195909 5.253109 4.784211 4.815231 21 22 23 21 O 0.000000 22 O 1.422037 0.000000 23 H 1.870974 0.963845 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.444800 1.389925 -1.462393 2 6 0 -1.638290 1.400377 -0.391138 3 1 0 -1.199150 2.294732 0.046015 4 1 0 -2.715894 1.429352 -0.232502 5 6 0 -1.048484 0.171420 0.277471 6 6 0 0.441449 -0.005088 -0.085405 7 1 0 0.502543 -0.036221 -1.173597 8 6 0 1.111634 -1.235442 0.505485 9 1 0 0.497795 -2.110013 0.283053 10 1 0 1.144207 -1.131679 1.591642 11 6 0 2.522303 -1.430733 -0.032804 12 1 0 3.143133 -0.560406 0.177569 13 1 0 2.511902 -1.579600 -1.113522 14 1 0 2.991893 -2.301873 0.423059 15 6 0 -1.312829 0.156442 1.770595 16 1 0 -0.709482 0.925094 2.251554 17 1 0 -1.058479 -0.808559 2.205111 18 1 0 -2.363690 0.360171 1.971621 19 8 0 -1.758471 -1.022338 -0.212596 20 8 0 -1.698810 -1.161992 -1.505217 21 8 0 1.106931 1.179891 0.360079 22 8 0 1.949445 1.672780 -0.674049 23 1 0 1.452569 2.440493 -0.978562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6139115 1.0158122 0.8612102 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.1315487035 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 614.1154295858 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004661 0.000871 0.001292 Ang= 0.56 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) = -537.180259406 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000035860 0.000122926 0.000072192 2 6 -0.000377839 -0.000509709 -0.000207271 3 1 -0.000032512 0.000082997 -0.000080340 4 1 0.000180076 0.000161991 0.000050038 5 6 0.000683636 0.000631349 0.000317979 6 6 -0.000288284 -0.000282873 -0.000300920 7 1 0.000200109 -0.000007379 0.000045629 8 6 0.000039486 0.000303302 0.000124220 9 1 0.000109644 0.000194428 0.000103134 10 1 -0.000079786 -0.000019617 -0.000027228 11 6 0.000424799 -0.000290247 -0.000046979 12 1 -0.000016641 -0.000403312 0.000063000 13 1 -0.000037732 -0.000014933 0.000106692 14 1 -0.000040476 0.000090991 -0.000119569 15 6 0.000071619 -0.000194912 0.000132680 16 1 -0.000153367 -0.000096015 0.000024990 17 1 0.000009329 0.000159657 0.000055211 18 1 0.000063967 -0.000042448 0.000019245 19 8 -0.000257382 -0.000512589 -0.002627870 20 8 -0.000260447 0.000289176 0.002192457 21 8 -0.000303225 -0.000024524 0.000554727 22 8 -0.000326457 0.000976026 -0.000715582 23 1 0.000355623 -0.000614287 0.000263564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627870 RMS 0.000501020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002221332 RMS 0.000308200 Search for a local minimum. Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 1.70D-05 DEPred=-3.87D-05 R=-4.40D-01 Trust test=-4.40D-01 RLast= 4.15D-02 DXMaxT set to 2.76D-01 ITU= -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00221 0.00353 0.00384 0.00407 Eigenvalues --- 0.00452 0.00521 0.00820 0.03575 0.03951 Eigenvalues --- 0.04461 0.04863 0.04946 0.05488 0.05535 Eigenvalues --- 0.05616 0.05658 0.05773 0.05801 0.06204 Eigenvalues --- 0.07558 0.08070 0.08331 0.12077 0.14145 Eigenvalues --- 0.15882 0.15993 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16025 0.16125 0.16540 0.17011 Eigenvalues --- 0.17461 0.18405 0.19881 0.20476 0.22208 Eigenvalues --- 0.26552 0.27329 0.29143 0.29795 0.30099 Eigenvalues --- 0.31784 0.32963 0.34020 0.34065 0.34126 Eigenvalues --- 0.34157 0.34229 0.34270 0.34294 0.34330 Eigenvalues --- 0.34449 0.34543 0.34575 0.35092 0.37976 Eigenvalues --- 0.41722 0.53404 0.66862 Eigenvalue 1 is 4.78D-05 Eigenvector: D41 D40 D42 D48 D46 1 -0.54137 -0.51947 -0.50582 0.11284 0.11276 D47 D45 D43 D51 D49 1 0.10726 0.10403 0.10395 0.10150 0.10142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.06953527D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.68773 0.00000 0.00059 0.00577 0.30591 Iteration 1 RMS(Cart)= 0.20062229 RMS(Int)= 0.22089467 Iteration 2 RMS(Cart)= 0.07429787 RMS(Int)= 0.18500236 Iteration 3 RMS(Cart)= 0.06445074 RMS(Int)= 0.15230747 Iteration 4 RMS(Cart)= 0.06617735 RMS(Int)= 0.11976545 Iteration 5 RMS(Cart)= 0.06586335 RMS(Int)= 0.08722680 Iteration 6 RMS(Cart)= 0.06530667 RMS(Int)= 0.05472429 Iteration 7 RMS(Cart)= 0.06481858 RMS(Int)= 0.02245969 Iteration 8 RMS(Cart)= 0.04392948 RMS(Int)= 0.00239999 Iteration 9 RMS(Cart)= 0.00305390 RMS(Int)= 0.00096139 Iteration 10 RMS(Cart)= 0.00001416 RMS(Int)= 0.00096138 Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05723 -0.00007 0.00004 -0.00505 -0.00502 2.05221 R2 2.05609 0.00003 -0.00015 0.00709 0.00694 2.06302 R3 2.05905 -0.00016 -0.00010 -0.00157 -0.00167 2.05738 R4 2.86918 0.00004 0.00006 -0.01993 -0.01987 2.84931 R5 2.91700 0.00004 0.00057 -0.01812 -0.01755 2.89945 R6 2.86561 0.00022 0.00024 -0.01761 -0.01738 2.84824 R7 2.78329 0.00057 0.00157 -0.00290 -0.00133 2.78197 R8 2.06046 -0.00003 0.00066 -0.02244 -0.02178 2.03869 R9 2.87342 0.00037 0.00037 -0.00975 -0.00938 2.86404 R10 2.70270 0.00018 -0.00073 0.02406 0.02333 2.72603 R11 2.06244 -0.00024 0.00002 -0.00768 -0.00766 2.05478 R12 2.06280 -0.00003 0.00002 -0.00333 -0.00331 2.05949 R13 2.87703 0.00040 0.00054 -0.01351 -0.01297 2.86406 R14 2.05898 -0.00032 -0.00042 0.00178 0.00136 2.06034 R15 2.06164 -0.00010 -0.00002 -0.00282 -0.00284 2.05880 R16 2.05903 -0.00014 0.00001 -0.00297 -0.00296 2.05607 R17 2.05813 -0.00014 -0.00011 0.00002 -0.00009 2.05804 R18 2.05687 -0.00011 -0.00010 -0.00257 -0.00267 2.05420 R19 2.05818 -0.00007 0.00002 -0.00325 -0.00322 2.05495 R20 2.45950 -0.00222 -0.00219 0.04885 0.04666 2.50616 R21 2.68726 0.00046 -0.00004 0.04286 0.04282 2.73008 R22 1.82140 -0.00076 -0.00042 0.00160 0.00118 1.82258 A1 1.90871 -0.00014 -0.00114 0.02786 0.02672 1.93544 A2 1.89579 -0.00002 0.00018 0.00740 0.00758 1.90336 A3 1.93533 0.00008 0.00000 -0.00455 -0.00455 1.93079 A4 1.89527 -0.00015 0.00023 -0.01515 -0.01502 1.88025 A5 1.90882 0.00009 0.00090 -0.02331 -0.02245 1.88637 A6 1.91941 0.00012 -0.00018 0.00788 0.00765 1.92707 A7 1.94334 0.00007 0.00133 -0.03139 -0.03082 1.91252 A8 1.95398 0.00016 0.00056 -0.01633 -0.01661 1.93738 A9 1.89892 -0.00028 -0.00185 0.02191 0.02044 1.91936 A10 1.98079 -0.00018 0.00064 -0.01426 -0.01463 1.96616 A11 1.86961 0.00019 -0.00048 0.03923 0.03905 1.90866 A12 1.80862 0.00001 -0.00056 0.00928 0.00894 1.81756 A13 1.86708 0.00018 -0.00043 0.02470 0.02383 1.89091 A14 2.01152 -0.00028 -0.00228 0.04692 0.04646 2.05799 A15 1.85580 -0.00037 -0.00456 0.10101 0.09835 1.95415 A16 1.91775 0.00004 0.00097 -0.00542 -0.00854 1.90921 A17 1.88436 -0.00006 0.00096 -0.02704 -0.03142 1.85294 A18 1.92227 0.00049 0.00519 -0.13800 -0.13502 1.78725 A19 1.89790 -0.00042 -0.00171 0.01218 0.01016 1.90806 A20 1.89959 -0.00034 -0.00121 0.03656 0.03522 1.93481 A21 1.95496 0.00120 0.00536 -0.09083 -0.08543 1.86953 A22 1.87103 0.00015 -0.00062 0.00674 0.00539 1.87642 A23 1.92441 -0.00043 -0.00221 0.02486 0.02202 1.94642 A24 1.91384 -0.00020 0.00011 0.01484 0.01538 1.92922 A25 1.93609 0.00024 0.00193 -0.04005 -0.03817 1.89792 A26 1.93790 -0.00008 -0.00008 -0.00632 -0.00659 1.93131 A27 1.93260 0.00000 -0.00130 0.02428 0.02308 1.95568 A28 1.88146 0.00000 -0.00003 0.01245 0.01208 1.89354 A29 1.88839 -0.00015 -0.00028 0.00832 0.00827 1.89666 A30 1.88542 -0.00002 -0.00027 0.00240 0.00209 1.88752 A31 1.90846 0.00011 0.00029 -0.00475 -0.00448 1.90398 A32 1.94024 0.00013 0.00068 -0.01550 -0.01485 1.92539 A33 1.92633 0.00000 -0.00042 0.00345 0.00303 1.92935 A34 1.89649 -0.00012 -0.00026 0.00694 0.00662 1.90311 A35 1.89757 -0.00007 -0.00018 0.00454 0.00436 1.90192 A36 1.89402 -0.00006 -0.00012 0.00586 0.00574 1.89976 A37 1.97722 0.00030 0.00074 -0.02037 -0.01964 1.95759 A38 1.91383 0.00010 -0.00097 0.00915 0.00817 1.92200 A39 1.77257 -0.00003 -0.00068 0.00321 0.00253 1.77509 D1 0.91048 0.00001 -0.00070 0.06362 0.06269 0.97317 D2 -3.13449 -0.00003 0.00172 0.00526 0.00719 -3.12731 D3 -1.14612 -0.00009 0.00026 0.02047 0.02075 -1.12537 D4 -1.19580 0.00007 0.00013 0.04703 0.04696 -1.14884 D5 1.04241 0.00002 0.00256 -0.01133 -0.00854 1.03387 D6 3.03078 -0.00003 0.00109 0.00388 0.00502 3.03581 D7 3.00756 0.00012 -0.00059 0.07508 0.07424 3.08180 D8 -1.03741 0.00007 0.00184 0.01672 0.01873 -1.01868 D9 0.95096 0.00002 0.00037 0.03193 0.03230 0.98326 D10 -0.97366 0.00010 0.00044 -0.24190 -0.24144 -1.21510 D11 -3.11142 0.00011 0.00101 -0.28460 -0.28274 2.88902 D12 1.03665 -0.00006 -0.00080 -0.21333 -0.21422 0.82243 D13 3.08577 -0.00004 -0.00199 -0.18127 -0.18367 2.90210 D14 0.94802 -0.00003 -0.00142 -0.22397 -0.22498 0.72304 D15 -1.18711 -0.00020 -0.00323 -0.15270 -0.15645 -1.34356 D16 1.10055 -0.00007 -0.00135 -0.20893 -0.21061 0.88994 D17 -1.03720 -0.00007 -0.00078 -0.25163 -0.25191 -1.28911 D18 3.11086 -0.00024 -0.00259 -0.18036 -0.18339 2.92747 D19 -1.23853 -0.00007 0.00349 -0.02780 -0.02429 -1.26282 D20 2.95072 -0.00008 0.00320 -0.02360 -0.02042 2.93030 D21 0.84810 -0.00009 0.00319 -0.02307 -0.01988 0.82822 D22 0.97967 0.00002 0.00633 -0.09666 -0.09028 0.88939 D23 -1.11427 0.00001 0.00604 -0.09245 -0.08641 -1.20068 D24 3.06630 0.00000 0.00603 -0.09193 -0.08587 2.98042 D25 3.00122 0.00017 0.00573 -0.05119 -0.04547 2.95575 D26 0.90728 0.00016 0.00544 -0.04699 -0.04159 0.86568 D27 -1.19534 0.00015 0.00543 -0.04646 -0.04106 -1.23640 D28 1.01322 -0.00008 -0.00339 -0.14604 -0.14910 0.86412 D29 -1.08950 -0.00012 -0.00367 -0.14338 -0.14725 -1.23676 D30 3.09485 -0.00002 -0.00391 -0.14976 -0.15380 2.94106 D31 0.88801 -0.00002 -0.00891 -0.09036 -0.09855 0.78947 D32 -1.14479 0.00022 -0.00659 -0.12515 -0.13129 -1.27607 D33 3.01929 -0.00007 -0.00939 -0.11001 -0.11829 2.90099 D34 -1.22240 -0.00008 -0.00749 -0.15161 -0.15812 -1.38052 D35 3.02798 0.00016 -0.00516 -0.18640 -0.19085 2.83713 D36 0.90887 -0.00013 -0.00797 -0.17126 -0.17786 0.73101 D37 2.98711 -0.00033 -0.01256 -0.03024 -0.04461 2.94250 D38 0.95431 -0.00009 -0.01023 -0.06503 -0.07735 0.87696 D39 -1.16480 -0.00038 -0.01303 -0.04989 -0.06436 -1.22916 D40 -2.30965 0.00020 -0.04501 1.56453 1.51811 -0.79154 D41 -0.31109 0.00020 -0.04727 1.62976 1.57984 1.26874 D42 1.78289 0.00049 -0.04237 1.52582 1.48752 -3.01277 D43 1.01885 0.00017 0.01518 -0.29199 -0.27654 0.74231 D44 -1.07292 0.00006 0.01399 -0.27694 -0.26291 -1.33583 D45 3.11583 0.00014 0.01524 -0.29188 -0.27659 2.83924 D46 3.13491 0.00015 0.01507 -0.32064 -0.30554 2.82937 D47 1.04314 0.00004 0.01388 -0.30558 -0.29191 0.75123 D48 -1.05129 0.00012 0.01513 -0.32053 -0.30559 -1.35688 D49 -1.09204 -0.00005 0.01306 -0.28853 -0.27531 -1.36735 D50 3.09937 -0.00016 0.01187 -0.27348 -0.26168 2.83769 D51 1.00494 -0.00008 0.01312 -0.28842 -0.27536 0.72957 D52 1.84998 -0.00004 -0.00211 0.28183 0.27973 2.12971 Item Value Threshold Converged? Maximum Force 0.002221 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 2.267134 0.001800 NO RMS Displacement 0.452209 0.001200 NO Predicted change in Energy=-7.556513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.135016 1.322431 -1.655007 2 6 0 -1.336272 1.418037 -0.592125 3 1 0 -0.762636 2.240072 -0.159668 4 1 0 -2.392570 1.639465 -0.448892 5 6 0 -0.960997 0.151882 0.135510 6 6 0 0.507942 -0.188262 -0.148513 7 1 0 0.592806 -0.491466 -1.180372 8 6 0 1.181417 -1.218601 0.735700 9 1 0 0.518153 -2.070471 0.864968 10 1 0 1.384389 -0.808010 1.724620 11 6 0 2.472915 -1.618408 0.050700 12 1 0 2.954124 -0.721693 -0.340530 13 1 0 2.273940 -2.294312 -0.780265 14 1 0 3.160891 -2.113452 0.732915 15 6 0 -1.255500 0.268117 1.609104 16 1 0 -0.530064 0.940146 2.065383 17 1 0 -1.185279 -0.706185 2.086028 18 1 0 -2.254940 0.665971 1.768296 19 8 0 -1.815141 -0.959150 -0.315357 20 8 0 -1.867168 -1.045396 -1.637729 21 8 0 1.367091 0.960390 0.004535 22 8 0 0.779075 2.110581 -0.642345 23 1 0 0.715693 2.735549 0.089500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085985 0.000000 3 H 1.793535 1.091704 0.000000 4 H 1.771063 1.088719 1.760983 0.000000 5 C 2.146257 1.507790 2.118257 2.145653 0.000000 6 C 2.692774 2.485582 2.740675 3.441480 1.534324 7 H 2.549680 2.777333 3.215642 3.740106 2.135356 8 C 4.187861 3.879914 4.067363 4.727068 2.613118 9 H 4.538175 4.210902 4.612058 4.895115 2.767462 10 H 4.723141 4.210058 4.177447 4.997970 2.991237 11 C 4.957332 4.913565 5.039931 5.876756 3.864307 12 H 4.756823 4.800963 4.755951 5.845848 4.039544 13 H 5.046483 5.181753 5.492410 6.112342 4.157803 14 H 5.996857 5.869551 5.928233 6.806025 4.741160 15 C 3.432275 2.484803 2.694452 2.721924 1.507223 16 H 3.788589 2.817924 2.587421 3.206174 2.128726 17 H 4.255955 3.421640 3.728566 3.658612 2.142685 18 H 3.661171 2.642184 2.902035 2.425398 2.145825 19 O 2.731821 2.440683 3.371502 2.665343 1.472153 20 O 2.478497 2.728303 3.768149 2.982928 2.323574 21 O 3.024185 2.805997 2.490037 3.847309 2.467962 22 O 2.304432 2.226395 1.620685 3.212274 2.733022 23 H 2.909524 2.531998 1.578936 3.339545 3.080380 6 7 8 9 10 6 C 0.000000 7 H 1.078827 0.000000 8 C 1.515585 2.132257 0.000000 9 H 2.137746 2.585004 1.087342 0.000000 10 H 2.158906 3.027505 1.089838 1.755897 0.000000 11 C 2.438466 2.514030 1.515598 2.165291 2.154911 12 H 2.511020 2.516776 2.132528 3.034202 2.595450 13 H 2.820160 2.497309 2.156133 2.416544 3.045463 14 H 3.394320 3.589787 2.172346 2.646385 2.417358 15 C 2.531250 3.431381 2.985251 3.027965 2.853139 16 H 2.692972 3.720924 3.058989 3.406401 2.614823 17 H 2.851037 3.725192 2.772581 2.500788 2.596955 18 H 3.469494 4.259573 4.052951 3.999270 3.926734 19 O 2.453329 2.600998 3.186125 2.841208 3.797544 20 O 2.931482 2.562710 3.867432 3.606110 4.683414 21 O 1.442554 2.027661 2.305879 3.262999 2.467029 22 O 2.366867 2.663609 3.625511 4.452108 3.806192 23 H 2.940830 3.470057 4.033580 4.872186 3.959493 11 12 13 14 15 11 C 0.000000 12 H 1.090284 0.000000 13 H 1.089468 1.768940 0.000000 14 H 1.088025 1.769754 1.763266 0.000000 15 C 4.459671 4.743598 4.973135 5.093534 0.000000 16 H 4.429789 4.548592 5.140221 4.972231 1.089069 17 H 4.284517 4.798237 4.764869 4.764505 1.087038 18 H 5.524593 5.788532 5.980735 6.174823 1.087433 19 O 4.353854 4.775239 4.326590 5.214613 2.350091 20 O 4.692063 5.003235 4.409514 5.660572 3.555471 21 O 2.806275 2.338193 3.468627 3.632735 3.151486 22 O 4.153885 3.583811 4.653678 5.040520 3.550097 23 H 4.695345 4.141017 5.337052 5.468618 3.504713 16 17 18 19 20 16 H 0.000000 17 H 1.772044 0.000000 18 H 1.771618 1.768598 0.000000 19 O 3.305552 2.495469 2.678815 0.000000 20 O 4.409451 3.800842 3.831468 1.326203 0.000000 21 O 2.801196 3.691162 4.039386 3.730089 4.144953 22 O 3.227313 4.385986 4.135617 4.032384 4.237166 23 H 2.946098 4.409688 3.990760 4.496646 4.893877 21 22 23 21 O 0.000000 22 O 1.444699 0.000000 23 H 1.892809 0.964468 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.612627 0.980148 -1.343576 2 6 0 -1.662802 1.005921 -0.259057 3 1 0 -1.267823 1.947738 0.126679 4 1 0 -2.703938 0.931458 0.050460 5 6 0 -0.855232 -0.119286 0.336906 6 6 0 0.587883 -0.045804 -0.179012 7 1 0 0.587384 -0.303267 -1.226666 8 6 0 1.640978 -0.865006 0.539943 9 1 0 1.256758 -1.866025 0.720633 10 1 0 1.879992 -0.425761 1.508283 11 6 0 2.868291 -0.892566 -0.348865 12 1 0 3.026345 0.105220 -0.758939 13 1 0 2.728362 -1.587862 -1.175862 14 1 0 3.761239 -1.190344 0.196818 15 6 0 -0.935182 -0.103447 1.841923 16 1 0 -0.352208 0.734818 2.220771 17 1 0 -0.534659 -1.027551 2.250904 18 1 0 -1.966622 0.007132 2.168133 19 8 0 -1.443109 -1.415036 -0.040807 20 8 0 -1.677034 -1.497513 -1.343609 21 8 0 1.123821 1.290809 -0.094162 22 8 0 0.157376 2.245892 -0.585032 23 1 0 0.045747 2.822214 0.180207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5225098 1.1300646 0.8893882 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.4198150000 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.4037649330 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986945 -0.002771 -0.073872 -0.143092 Ang= -18.54 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) = -537.120729539 A.U. after 20 cycles NFock= 20 Conv=0.68D-08 -V/T= 2.0051 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000190117 0.005349712 0.001808031 2 6 -0.045712537 0.004538653 0.006010538 3 1 -0.044405132 -0.013393413 -0.004575448 4 1 -0.006923945 -0.008125095 -0.001146411 5 6 0.000910067 0.007912456 0.004175206 6 6 -0.000283569 0.009191589 0.003132624 7 1 -0.004147414 -0.005037831 -0.009932445 8 6 -0.000735274 -0.000573251 -0.004662778 9 1 -0.001375955 -0.001768378 -0.000153072 10 1 -0.002184472 0.002345961 -0.000487300 11 6 0.007143051 -0.004420609 0.001126085 12 1 0.003293672 -0.003648701 0.000571062 13 1 0.000562055 0.000163280 -0.000842539 14 1 0.000668355 -0.000938731 -0.000119068 15 6 -0.000919581 -0.002863443 0.003120302 16 1 -0.000211010 -0.000369151 0.001340813 17 1 0.000377468 -0.000305179 0.002992030 18 1 -0.000528121 0.000090379 0.000496313 19 8 0.005607775 0.000272579 -0.022736708 20 8 0.000810566 -0.001587618 0.022110720 21 8 -0.010228825 0.012672223 0.006513315 22 8 0.086801122 0.002686722 -0.008921324 23 1 0.011671821 -0.002192155 0.000180053 ------------------------------------------------------------------- Cartesian Forces: Max 0.086801122 RMS 0.014274751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.213925978 RMS 0.039780785 Search for a local minimum. Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 8 DE= 5.95D-02 DEPred=-7.56D-04 R=-7.88D+01 Trust test=-7.88D+01 RLast= 2.90D+00 DXMaxT set to 1.38D-01 ITU= -1 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96961. Iteration 1 RMS(Cart)= 0.19332904 RMS(Int)= 0.21306502 Iteration 2 RMS(Cart)= 0.08484033 RMS(Int)= 0.17713319 Iteration 3 RMS(Cart)= 0.07051987 RMS(Int)= 0.14429964 Iteration 4 RMS(Cart)= 0.06890385 RMS(Int)= 0.11171382 Iteration 5 RMS(Cart)= 0.06925785 RMS(Int)= 0.07918428 Iteration 6 RMS(Cart)= 0.06962292 RMS(Int)= 0.04671100 Iteration 7 RMS(Cart)= 0.06971856 RMS(Int)= 0.01473146 Iteration 8 RMS(Cart)= 0.03027433 RMS(Int)= 0.00094047 Iteration 9 RMS(Cart)= 0.00124519 RMS(Int)= 0.00002858 Iteration 10 RMS(Cart)= 0.00000191 RMS(Int)= 0.00002857 Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05221 -0.00228 0.00535 0.00000 0.00535 2.05756 R2 2.06302 -0.03523 -0.00618 0.00000 -0.00618 2.05685 R3 2.05738 0.00491 0.00199 0.00000 0.00199 2.05937 R4 2.84931 0.01342 0.02016 0.00000 0.02016 2.86947 R5 2.89945 0.08794 0.01803 0.00000 0.01803 2.91748 R6 2.84824 0.00776 0.01736 0.00000 0.01736 2.86560 R7 2.78197 -0.00254 0.00118 0.00000 0.00118 2.78315 R8 2.03869 0.01059 0.02184 0.00000 0.02184 2.06052 R9 2.86404 0.00662 0.00994 0.00000 0.00994 2.87398 R10 2.72603 0.06280 -0.02294 0.00000 -0.02294 2.70309 R11 2.05478 0.00221 0.00775 0.00000 0.00775 2.06253 R12 2.05949 0.00003 0.00373 0.00000 0.00373 2.06323 R13 2.86406 0.01194 0.01312 0.00000 0.01312 2.87719 R14 2.06034 -0.00175 -0.00094 0.00000 -0.00094 2.05939 R15 2.05880 0.00044 0.00322 0.00000 0.00322 2.06201 R16 2.05607 0.00077 0.00332 0.00000 0.00332 2.05939 R17 2.05804 0.00019 0.00040 0.00000 0.00040 2.05845 R18 2.05420 0.00161 0.00300 0.00000 0.00300 2.05721 R19 2.05495 0.00059 0.00356 0.00000 0.00356 2.05851 R20 2.50616 -0.02198 -0.04527 0.00000 -0.04527 2.46089 R21 2.73008 -0.03577 -0.04293 0.00000 -0.04293 2.68716 R22 1.82258 -0.00205 -0.00017 0.00000 -0.00017 1.82241 A1 1.93544 -0.00295 -0.02587 0.00000 -0.02587 1.90957 A2 1.90336 0.00000 -0.00757 0.00000 -0.00757 1.89580 A3 1.93079 0.00833 0.00451 0.00000 0.00451 1.93529 A4 1.88025 -0.00961 0.01424 0.00000 0.01424 1.89449 A5 1.88637 0.02185 0.02208 0.00000 0.02209 1.90846 A6 1.92707 -0.01823 -0.00735 0.00000 -0.00735 1.91972 A7 1.91252 0.10932 0.02943 0.00000 0.02945 1.94197 A8 1.93738 -0.03703 0.01589 0.00000 0.01591 1.95329 A9 1.91936 -0.03584 -0.02010 0.00000 -0.02012 1.89924 A10 1.96616 -0.03408 0.01382 0.00000 0.01385 1.98002 A11 1.90866 -0.04287 -0.03690 0.00000 -0.03691 1.87175 A12 1.81756 0.03309 -0.00819 0.00000 -0.00820 1.80936 A13 1.89091 -0.00100 -0.02287 0.00000 -0.02286 1.86804 A14 2.05799 -0.09160 -0.04552 0.00000 -0.04558 2.01241 A15 1.95415 0.17426 -0.09557 0.00000 -0.09563 1.85852 A16 1.90921 0.03389 0.00809 0.00000 0.00822 1.91744 A17 1.85294 -0.02626 0.03134 0.00000 0.03150 1.88444 A18 1.78725 -0.08628 0.13076 0.00000 0.13084 1.91809 A19 1.90806 -0.00711 -0.01036 0.00000 -0.01035 1.89771 A20 1.93481 -0.00821 -0.03398 0.00000 -0.03397 1.90084 A21 1.86953 0.02221 0.08374 0.00000 0.08374 1.95327 A22 1.87642 0.00395 -0.00568 0.00000 -0.00566 1.87076 A23 1.94642 -0.00699 -0.02186 0.00000 -0.02184 1.92459 A24 1.92922 -0.00435 -0.01457 0.00000 -0.01458 1.91463 A25 1.89792 0.00613 0.03746 0.00000 0.03746 1.93538 A26 1.93131 0.00002 0.00654 0.00000 0.00654 1.93785 A27 1.95568 -0.00051 -0.02261 0.00000 -0.02261 1.93307 A28 1.89354 -0.00228 -0.01179 0.00000 -0.01178 1.88176 A29 1.89666 -0.00296 -0.00812 0.00000 -0.00812 1.88854 A30 1.88752 -0.00059 -0.00223 0.00000 -0.00223 1.88528 A31 1.90398 0.00121 0.00424 0.00000 0.00424 1.90822 A32 1.92539 0.00317 0.01437 0.00000 0.01437 1.93976 A33 1.92935 -0.00018 -0.00271 0.00000 -0.00271 1.92665 A34 1.90311 -0.00228 -0.00640 0.00000 -0.00639 1.89671 A35 1.90192 -0.00073 -0.00421 0.00000 -0.00421 1.89771 A36 1.89976 -0.00128 -0.00569 0.00000 -0.00569 1.89407 A37 1.95759 0.00608 0.01932 0.00000 0.01932 1.97691 A38 1.92200 0.21393 -0.00683 0.00000 -0.00683 1.91517 A39 1.77509 -0.01147 -0.00059 0.00000 -0.00059 1.77450 D1 0.97317 -0.00560 -0.05900 0.00000 -0.05900 0.91417 D2 -3.12731 0.00321 -0.00622 0.00000 -0.00622 -3.13353 D3 -1.12537 0.00097 -0.01907 0.00000 -0.01907 -1.14444 D4 -1.14884 -0.02112 -0.04408 0.00000 -0.04407 -1.19291 D5 1.03387 -0.01231 0.00871 0.00000 0.00870 1.04257 D6 3.03581 -0.01454 -0.00415 0.00000 -0.00415 3.03166 D7 3.08180 -0.01217 -0.07036 0.00000 -0.07036 3.01144 D8 -1.01868 -0.00336 -0.01758 0.00000 -0.01758 -1.03626 D9 0.98326 -0.00559 -0.03044 0.00000 -0.03044 0.95283 D10 -1.21510 -0.01829 0.22393 0.00000 0.22393 -0.99117 D11 2.88902 0.00693 0.26434 0.00000 0.26432 -3.12984 D12 0.82243 0.04911 0.19855 0.00000 0.19855 1.02098 D13 2.90210 -0.02743 0.16889 0.00000 0.16890 3.07100 D14 0.72304 -0.00221 0.20930 0.00000 0.20929 0.93233 D15 -1.34356 0.03997 0.14350 0.00000 0.14352 -1.20004 D16 0.88994 -0.02133 0.19402 0.00000 0.19403 1.08398 D17 -1.28911 0.00390 0.23444 0.00000 0.23442 -1.05469 D18 2.92747 0.04608 0.16864 0.00000 0.16865 3.09613 D19 -1.26282 -0.04377 0.02367 0.00000 0.02366 -1.23916 D20 2.93030 -0.04366 0.01997 0.00000 0.01997 2.95027 D21 0.82822 -0.04401 0.01948 0.00000 0.01948 0.84769 D22 0.88939 0.04644 0.08655 0.00000 0.08655 0.97593 D23 -1.20068 0.04656 0.08285 0.00000 0.08285 -1.11783 D24 2.98042 0.04621 0.08236 0.00000 0.08236 3.06278 D25 2.95575 -0.00218 0.04436 0.00000 0.04436 3.00011 D26 0.86568 -0.00207 0.04066 0.00000 0.04066 0.90635 D27 -1.23640 -0.00242 0.04017 0.00000 0.04017 -1.19623 D28 0.86412 0.04408 0.13920 0.00000 0.13919 1.00331 D29 -1.23676 -0.04143 0.13755 0.00000 0.13756 -1.09919 D30 2.94106 0.00154 0.14363 0.00000 0.14363 3.08469 D31 0.78947 -0.05009 0.09009 0.00000 0.09007 0.87954 D32 -1.27607 -0.04555 0.12257 0.00000 0.12255 -1.15352 D33 2.90099 -0.04935 0.10883 0.00000 0.10880 3.00980 D34 -1.38052 -0.00641 0.14801 0.00000 0.14799 -1.23253 D35 2.83713 -0.00188 0.18049 0.00000 0.18047 3.01760 D36 0.73101 -0.00568 0.16676 0.00000 0.16672 0.89773 D37 2.94250 0.05083 0.03709 0.00000 0.03713 2.97964 D38 0.87696 0.05536 0.06956 0.00000 0.06962 0.94658 D39 -1.22916 0.05157 0.05583 0.00000 0.05587 -1.17329 D40 -0.79154 -0.09006 -1.46207 0.00000 -1.46203 -2.25357 D41 1.26874 -0.01264 -1.52134 0.00000 -1.52127 -0.25253 D42 -3.01277 -0.02124 -1.43161 0.00000 -1.43172 1.83869 D43 0.74231 0.00095 0.27047 0.00000 0.27047 1.01278 D44 -1.33583 -0.00007 0.25697 0.00000 0.25697 -1.07886 D45 2.83924 0.00102 0.27054 0.00000 0.27054 3.10978 D46 2.82937 0.00218 0.29820 0.00000 0.29820 3.12757 D47 0.75123 0.00116 0.28469 0.00000 0.28470 1.03593 D48 -1.35688 0.00225 0.29827 0.00000 0.29827 -1.05861 D49 -1.36735 -0.00031 0.26824 0.00000 0.26823 -1.09912 D50 2.83769 -0.00133 0.25473 0.00000 0.25473 3.09242 D51 0.72957 -0.00024 0.26830 0.00000 0.26831 0.99788 D52 2.12971 0.01760 -0.27947 0.00000 -0.27947 1.85024 Item Value Threshold Converged? Maximum Force 0.213926 0.000450 NO RMS Force 0.039781 0.000300 NO Maximum Displacement 2.251099 0.001800 NO RMS Displacement 0.435896 0.001200 NO Predicted change in Energy=-3.217381D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.404460 1.348258 -1.532738 2 6 0 -1.600021 1.412027 -0.463529 3 1 0 -1.140800 2.314803 -0.065028 4 1 0 -2.677114 1.474185 -0.309884 5 6 0 -1.041148 0.200925 0.262147 6 6 0 0.446553 -0.022514 -0.084754 7 1 0 0.510447 -0.120645 -1.168830 8 6 0 1.095947 -1.225251 0.582091 9 1 0 0.463832 -2.099996 0.419295 10 1 0 1.137234 -1.053051 1.659447 11 6 0 2.498927 -1.481740 0.049183 12 1 0 3.135168 -0.608886 0.193934 13 1 0 2.477368 -1.705814 -1.018514 14 1 0 2.958285 -2.326666 0.561742 15 6 0 -1.310677 0.260373 1.753228 16 1 0 -0.690290 1.035601 2.201200 17 1 0 -1.080832 -0.689950 2.231942 18 1 0 -2.357118 0.498045 1.940547 19 8 0 -1.776544 -0.997181 -0.176958 20 8 0 -1.725091 -1.189476 -1.463902 21 8 0 1.135137 1.173479 0.291458 22 8 0 1.932376 1.630053 -0.793890 23 1 0 1.425675 2.390656 -1.101730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088816 0.000000 3 H 1.777049 1.088436 0.000000 4 H 1.769429 1.089771 1.768291 0.000000 5 C 2.161014 1.518457 2.141368 2.150534 0.000000 6 C 2.720648 2.527814 2.825444 3.471036 1.543865 7 H 2.440691 2.701964 3.142675 3.666309 2.135076 8 C 4.165031 3.913668 4.237191 4.724253 2.589115 9 H 4.380799 4.168114 4.722273 4.813732 2.753888 10 H 4.734611 4.251612 4.416525 4.981409 2.875804 11 C 5.074229 5.043623 5.260647 5.971418 3.925410 12 H 5.236415 5.190218 5.186418 6.194808 4.254652 13 H 4.965921 5.162755 5.492326 6.097806 4.201869 14 H 6.076632 5.983908 6.224032 6.853023 4.740668 15 C 3.462638 2.514764 2.748744 2.756251 1.516411 16 H 3.814458 2.840790 2.641043 3.231929 2.140026 17 H 4.293232 3.457373 3.782619 3.700335 2.162250 18 H 3.700558 2.681071 2.966879 2.473800 2.153389 19 O 2.734533 2.432605 3.374306 2.633695 1.472779 20 O 2.558835 2.790019 3.818143 3.055028 2.319534 21 O 3.131740 2.847454 2.570913 3.871084 2.383890 22 O 3.429254 3.554504 3.231801 4.637452 3.464025 23 H 3.046642 3.243432 2.768989 4.277829 3.569355 6 7 8 9 10 6 C 0.000000 7 H 1.090382 0.000000 8 C 1.520845 2.151438 0.000000 9 H 2.137825 2.538138 1.091444 0.000000 10 H 2.140393 3.043254 1.091813 1.757141 0.000000 11 C 2.521809 2.700035 1.522541 2.158897 2.151960 12 H 2.765891 2.997444 2.165409 3.067611 2.517290 13 H 2.798145 2.530639 2.168226 2.505395 3.064888 14 H 3.469275 3.722004 2.163754 2.508778 2.478564 15 C 2.558527 3.464114 3.061124 3.240308 2.779595 16 H 2.763622 3.759757 3.305088 3.786707 2.827686 17 H 2.854024 3.797568 2.783329 2.767652 2.319355 18 H 3.497628 4.274802 4.091309 4.125747 3.833460 19 O 2.429122 2.642433 2.979827 2.567295 3.444649 20 O 2.824869 2.495415 3.485056 3.027682 4.238729 21 O 1.430414 2.048764 2.416590 3.344044 2.613203 22 O 2.332708 2.286352 3.278064 4.188283 3.721580 23 H 2.795766 2.673719 4.002344 4.837832 4.423393 11 12 13 14 15 11 C 0.000000 12 H 1.089784 0.000000 13 H 1.091170 1.762380 0.000000 14 H 1.089782 1.765598 1.764638 0.000000 15 C 4.522368 4.790882 5.088981 5.131905 0.000000 16 H 4.597748 4.622509 5.283557 5.225396 1.089283 17 H 4.266853 4.683450 4.925264 4.667212 1.088628 18 H 5.574763 5.868660 6.081554 6.175242 1.089319 19 O 4.308781 4.940977 4.393876 4.973109 2.350338 20 O 4.496351 5.167942 4.257421 5.227852 3.552988 21 O 2.994797 2.680758 3.436269 3.955747 2.992079 22 O 3.273379 2.726785 3.387548 4.306490 4.345254 23 H 4.179943 3.687596 4.230136 5.231554 4.491827 16 17 18 19 20 16 H 0.000000 17 H 1.769462 0.000000 18 H 1.770656 1.767810 0.000000 19 O 3.311764 2.526104 2.656425 0.000000 20 O 4.410754 3.784687 3.851942 1.302248 0.000000 21 O 2.645431 3.485449 3.920657 3.661838 4.104357 22 O 4.025210 4.859784 5.211368 4.586835 4.666447 23 H 4.150040 5.185178 5.210274 4.752562 4.782869 21 22 23 21 O 0.000000 22 O 1.421982 0.000000 23 H 1.872674 0.964379 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.441002 1.419436 -1.418840 2 6 0 -1.632474 1.400419 -0.347160 3 1 0 -1.192312 2.282290 0.114634 4 1 0 -2.709914 1.425812 -0.185672 5 6 0 -1.041865 0.153113 0.286182 6 6 0 0.448818 -0.009317 -0.081241 7 1 0 0.509383 -0.026577 -1.169803 8 6 0 1.129424 -1.241858 0.493726 9 1 0 0.516981 -2.117046 0.269651 10 1 0 1.172255 -1.147778 1.580634 11 6 0 2.535220 -1.425668 -0.061327 12 1 0 3.151739 -0.550952 0.144599 13 1 0 2.513367 -1.571709 -1.142459 14 1 0 3.016731 -2.294674 0.386558 15 6 0 -1.305008 0.097272 1.778542 16 1 0 -0.700505 0.852157 2.279802 17 1 0 -1.050669 -0.879760 2.185766 18 1 0 -2.355710 0.295929 1.986328 19 8 0 -1.751469 -1.026763 -0.236727 20 8 0 -1.702200 -1.123406 -1.534449 21 8 0 1.111348 1.171937 0.378951 22 8 0 1.892150 1.725119 -0.672891 23 1 0 1.366325 2.494002 -0.922602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5999852 1.0186394 0.8636455 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 613.9811515250 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 613.9649845929 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006330 -0.001465 -0.002513 Ang= -0.80 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987551 -0.007660 0.070909 0.140202 Ang= -18.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.180307522 A.U. after 16 cycles NFock= 16 Conv=0.78D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000025469 0.000170366 0.000197611 2 6 -0.000430003 -0.000379407 -0.000275481 3 1 -0.000157049 -0.000098778 -0.000154068 4 1 0.000291118 0.000128352 0.000005655 5 6 0.000620173 0.000878622 0.000230272 6 6 -0.000647384 -0.000271951 -0.000206031 7 1 0.000190515 0.000063321 0.000180820 8 6 0.000017137 0.000422833 0.000003481 9 1 0.000023858 0.000187879 0.000101118 10 1 -0.000112291 0.000025239 -0.000183924 11 6 0.000412387 -0.000290367 -0.000052955 12 1 -0.000068139 -0.000417462 0.000077979 13 1 -0.000060057 0.000008052 0.000232117 14 1 -0.000059427 0.000220162 -0.000189010 15 6 -0.000005656 -0.000340307 0.000150363 16 1 -0.000207594 -0.000159987 -0.000005291 17 1 -0.000012070 0.000264196 0.000059030 18 1 0.000189182 -0.000060563 0.000012274 19 8 -0.000052264 -0.000604215 -0.003160783 20 8 -0.000146547 0.000294125 0.002864392 21 8 0.000247981 -0.000316509 0.000508846 22 8 -0.000570177 0.001311707 -0.000849793 23 1 0.000510839 -0.001035306 0.000453377 ------------------------------------------------------------------- Cartesian Forces: Max 0.003160783 RMS 0.000625877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002880361 RMS 0.000351620 Search for a local minimum. Step number 11 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 8 11 ITU= 0 -1 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00520 0.00000 0.00249 0.00341 0.00399 Eigenvalues --- 0.00425 0.00475 0.00841 0.03499 0.03653 Eigenvalues --- 0.04097 0.04164 0.04916 0.05485 0.05523 Eigenvalues --- 0.05607 0.05663 0.05766 0.05803 0.06145 Eigenvalues --- 0.07818 0.08031 0.08190 0.09211 0.12096 Eigenvalues --- 0.15530 0.15985 0.15996 0.16000 0.16000 Eigenvalues --- 0.16003 0.16024 0.16121 0.16426 0.17076 Eigenvalues --- 0.17485 0.17900 0.18497 0.19552 0.23127 Eigenvalues --- 0.26638 0.27820 0.29112 0.29705 0.29843 Eigenvalues --- 0.31346 0.33236 0.34020 0.34057 0.34089 Eigenvalues --- 0.34129 0.34223 0.34264 0.34290 0.34325 Eigenvalues --- 0.34467 0.34570 0.34759 0.35163 0.38142 Eigenvalues --- 0.42310 0.52075 0.70044 RFO step: Lambda=-5.22188474D-03 EMin=-5.20442356D-03 I= 1 Eig= -5.20D-03 Dot1= 1.03D-04 I= 1 Stepn= 3.45D-01 RXN= 3.45D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.03D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.45D-01 in eigenvector direction(s). Step.Grad= 1.13D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06247001 RMS(Int)= 0.00295964 Iteration 2 RMS(Cart)= 0.00348604 RMS(Int)= 0.00003730 Iteration 3 RMS(Cart)= 0.00001511 RMS(Int)= 0.00003563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05756 -0.00020 0.00000 0.01323 0.01323 2.07079 R2 2.05685 -0.00020 0.00000 0.01201 0.01201 2.06885 R3 2.05937 -0.00028 0.00000 0.01059 0.01059 2.06996 R4 2.86947 0.00006 0.00000 0.02961 0.02961 2.89908 R5 2.91748 -0.00011 0.00000 0.02474 0.02474 2.94222 R6 2.86560 0.00021 0.00000 0.01719 0.01719 2.88279 R7 2.78315 0.00044 0.00000 -0.00925 -0.00925 2.77390 R8 2.06052 -0.00017 0.00000 0.02025 0.02025 2.08077 R9 2.87398 -0.00006 0.00000 0.01621 0.01621 2.89020 R10 2.70309 0.00009 0.00000 -0.01338 -0.01338 2.68971 R11 2.06253 -0.00018 0.00000 0.01190 0.01190 2.07443 R12 2.06323 -0.00018 0.00000 0.01428 0.01428 2.07751 R13 2.87719 0.00026 0.00000 0.01445 0.01445 2.89164 R14 2.05939 -0.00036 0.00000 0.01269 0.01269 2.07209 R15 2.06201 -0.00023 0.00000 0.01257 0.01257 2.07458 R16 2.05939 -0.00028 0.00000 0.01228 0.01228 2.07167 R17 2.05845 -0.00023 0.00000 0.00884 0.00884 2.06729 R18 2.05721 -0.00021 0.00000 0.01267 0.01267 2.06988 R19 2.05851 -0.00019 0.00000 0.01180 0.01180 2.07031 R20 2.46089 -0.00288 0.00000 0.00142 0.00142 2.46231 R21 2.68716 0.00036 0.00000 -0.04417 -0.04417 2.64298 R22 1.82241 -0.00123 0.00000 0.02576 0.02576 1.84817 A1 1.90957 -0.00016 0.00000 -0.00112 -0.00118 1.90839 A2 1.89580 -0.00004 0.00000 -0.00750 -0.00750 1.88830 A3 1.93529 0.00013 0.00000 0.00649 0.00646 1.94175 A4 1.89449 -0.00015 0.00000 -0.00665 -0.00665 1.88784 A5 1.90846 0.00011 0.00000 0.00795 0.00792 1.91638 A6 1.91972 0.00010 0.00000 0.00044 0.00045 1.92017 A7 1.94197 0.00017 0.00000 -0.00279 -0.00279 1.93918 A8 1.95329 0.00009 0.00000 0.00390 0.00388 1.95717 A9 1.89924 -0.00014 0.00000 -0.00247 -0.00249 1.89675 A10 1.98002 -0.00007 0.00000 -0.00699 -0.00699 1.97302 A11 1.87175 -0.00009 0.00000 0.00272 0.00273 1.87448 A12 1.80936 0.00001 0.00000 0.00638 0.00639 1.81575 A13 1.86804 0.00007 0.00000 0.00414 0.00397 1.87202 A14 2.01241 -0.00046 0.00000 -0.01468 -0.01472 1.99768 A15 1.85852 0.00023 0.00000 0.00868 0.00848 1.86700 A16 1.91744 0.00017 0.00000 -0.00417 -0.00413 1.91331 A17 1.88444 -0.00011 0.00000 0.02154 0.02148 1.90592 A18 1.91809 0.00011 0.00000 -0.01232 -0.01229 1.90580 A19 1.89771 -0.00037 0.00000 -0.00485 -0.00487 1.89284 A20 1.90084 -0.00034 0.00000 -0.00314 -0.00319 1.89765 A21 1.95327 0.00098 0.00000 0.01086 0.01084 1.96412 A22 1.87076 0.00012 0.00000 -0.00788 -0.00790 1.86286 A23 1.92459 -0.00031 0.00000 0.00067 0.00068 1.92527 A24 1.91463 -0.00013 0.00000 0.00341 0.00341 1.91804 A25 1.93538 0.00018 0.00000 0.00913 0.00912 1.94450 A26 1.93785 -0.00012 0.00000 0.00475 0.00474 1.94259 A27 1.93307 0.00007 0.00000 -0.00283 -0.00282 1.93025 A28 1.88176 0.00004 0.00000 -0.00439 -0.00442 1.87734 A29 1.88854 -0.00016 0.00000 -0.00321 -0.00321 1.88533 A30 1.88528 -0.00002 0.00000 -0.00401 -0.00400 1.88128 A31 1.90822 0.00010 0.00000 -0.00476 -0.00475 1.90347 A32 1.93976 0.00020 0.00000 0.00132 0.00132 1.94107 A33 1.92665 0.00001 0.00000 0.00839 0.00839 1.93504 A34 1.89671 -0.00015 0.00000 -0.00106 -0.00107 1.89565 A35 1.89771 -0.00008 0.00000 -0.00029 -0.00028 1.89743 A36 1.89407 -0.00009 0.00000 -0.00375 -0.00376 1.89031 A37 1.97691 0.00032 0.00000 0.00392 0.00392 1.98082 A38 1.91517 -0.00002 0.00000 0.00664 0.00664 1.92181 A39 1.77450 -0.00027 0.00000 0.02831 0.02831 1.80282 D1 0.91417 -0.00012 0.00000 0.00558 0.00560 0.91978 D2 -3.13353 0.00000 0.00000 -0.00297 -0.00296 -3.13649 D3 -1.14444 -0.00003 0.00000 0.00544 0.00545 -1.13899 D4 -1.19291 -0.00008 0.00000 -0.00233 -0.00234 -1.19525 D5 1.04257 0.00004 0.00000 -0.01088 -0.01090 1.03167 D6 3.03166 0.00002 0.00000 -0.00247 -0.00249 3.02917 D7 3.01144 -0.00002 0.00000 0.00067 0.00068 3.01212 D8 -1.03626 0.00010 0.00000 -0.00788 -0.00788 -1.04414 D9 0.95283 0.00007 0.00000 0.00053 0.00053 0.95335 D10 -0.99117 0.00011 0.00000 -0.04877 -0.04878 -1.03996 D11 -3.12984 0.00014 0.00000 -0.03676 -0.03677 3.11657 D12 1.02098 0.00013 0.00000 -0.01795 -0.01789 1.00308 D13 3.07100 -0.00010 0.00000 -0.04601 -0.04605 3.02495 D14 0.93233 -0.00007 0.00000 -0.03400 -0.03403 0.89830 D15 -1.20004 -0.00008 0.00000 -0.01519 -0.01516 -1.21520 D16 1.08398 -0.00001 0.00000 -0.05170 -0.05172 1.03226 D17 -1.05469 0.00002 0.00000 -0.03968 -0.03970 -1.09440 D18 3.09613 0.00000 0.00000 -0.02087 -0.02083 3.07530 D19 -1.23916 -0.00008 0.00000 -0.00241 -0.00239 -1.24155 D20 2.95027 -0.00009 0.00000 0.00117 0.00118 2.95145 D21 0.84769 -0.00011 0.00000 -0.00059 -0.00058 0.84711 D22 0.97593 0.00018 0.00000 -0.00873 -0.00873 0.96721 D23 -1.11783 0.00017 0.00000 -0.00516 -0.00515 -1.12298 D24 3.06278 0.00014 0.00000 -0.00691 -0.00692 3.05587 D25 3.00011 0.00004 0.00000 -0.00503 -0.00504 2.99506 D26 0.90635 0.00003 0.00000 -0.00146 -0.00147 0.90488 D27 -1.19623 0.00000 0.00000 -0.00321 -0.00323 -1.19946 D28 1.00331 0.00005 0.00000 -0.01123 -0.01122 0.99209 D29 -1.09919 -0.00003 0.00000 -0.00807 -0.00806 -1.10726 D30 3.08469 0.00009 0.00000 -0.00452 -0.00454 3.08015 D31 0.87954 -0.00021 0.00000 -0.02173 -0.02176 0.85778 D32 -1.15352 0.00003 0.00000 -0.00795 -0.00800 -1.16152 D33 3.00980 -0.00020 0.00000 -0.01714 -0.01718 2.99262 D34 -1.23253 -0.00011 0.00000 -0.01360 -0.01360 -1.24613 D35 3.01760 0.00013 0.00000 0.00018 0.00015 3.01775 D36 0.89773 -0.00011 0.00000 -0.00901 -0.00903 0.88870 D37 2.97964 -0.00014 0.00000 -0.02996 -0.02989 2.94975 D38 0.94658 0.00010 0.00000 -0.01617 -0.01613 0.93045 D39 -1.17329 -0.00014 0.00000 -0.02536 -0.02531 -1.19860 D40 -2.25357 0.00018 0.00000 0.11743 0.11732 -2.13625 D41 -0.25253 0.00033 0.00000 0.13671 0.13683 -0.11570 D42 1.83869 0.00053 0.00000 0.13749 0.13748 1.97617 D43 1.01278 0.00013 0.00000 0.00942 0.00944 1.02222 D44 -1.07886 0.00004 0.00000 0.00576 0.00575 -1.07311 D45 3.10978 0.00010 0.00000 0.00954 0.00954 3.11932 D46 3.12757 0.00011 0.00000 0.01105 0.01107 3.13864 D47 1.03593 0.00002 0.00000 0.00738 0.00738 1.04332 D48 -1.05861 0.00008 0.00000 0.01116 0.01117 -1.04744 D49 -1.09912 -0.00001 0.00000 0.00388 0.00388 -1.09524 D50 3.09242 -0.00010 0.00000 0.00022 0.00019 3.09261 D51 0.99788 -0.00004 0.00000 0.00400 0.00398 1.00186 D52 1.85024 -0.00013 0.00000 -0.20287 -0.20287 1.64737 Item Value Threshold Converged? Maximum Force 0.002880 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.428860 0.001800 NO RMS Displacement 0.062213 0.001200 NO Predicted change in Energy=-4.127831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.386465 1.408019 -1.538182 2 6 0 -1.583259 1.446490 -0.460868 3 1 0 -1.126727 2.348557 -0.040847 4 1 0 -2.666687 1.511623 -0.313260 5 6 0 -1.030103 0.204745 0.250205 6 6 0 0.471817 -0.016700 -0.095217 7 1 0 0.540793 -0.142886 -1.186881 8 6 0 1.111508 -1.218187 0.602183 9 1 0 0.457645 -2.088996 0.463648 10 1 0 1.149818 -1.019837 1.682833 11 6 0 2.516986 -1.520612 0.078114 12 1 0 3.185195 -0.660556 0.205065 13 1 0 2.498804 -1.771097 -0.990596 14 1 0 2.953642 -2.371389 0.614153 15 6 0 -1.299573 0.234160 1.751438 16 1 0 -0.666010 0.997107 2.213241 17 1 0 -1.075035 -0.733237 2.213478 18 1 0 -2.348150 0.477652 1.955043 19 8 0 -1.767249 -0.974027 -0.220743 20 8 0 -1.720500 -1.133759 -1.513068 21 8 0 1.164295 1.167660 0.283792 22 8 0 1.833377 1.707448 -0.819413 23 1 0 1.198732 2.365056 -1.167665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095816 0.000000 3 H 1.787201 1.094789 0.000000 4 H 1.774862 1.095376 1.773738 0.000000 5 C 2.184764 1.534125 2.165636 2.168833 0.000000 6 C 2.750488 2.549110 2.855300 3.497646 1.556958 7 H 2.498608 2.750419 3.209565 3.713293 2.157262 8 C 4.209275 3.936032 4.259677 4.750228 2.595211 9 H 4.431385 4.185651 4.738842 4.830061 2.742297 10 H 4.764678 4.260039 4.415858 4.995838 2.881679 11 C 5.140644 5.089813 5.316132 6.018147 3.948203 12 H 5.312061 5.255593 5.263830 6.263510 4.303431 13 H 5.049945 5.224625 5.569384 6.157706 4.230451 14 H 6.144348 6.026221 6.273462 6.893910 4.758061 15 C 3.493865 2.538605 2.777199 2.786376 1.525509 16 H 3.842014 2.862542 2.668256 3.263532 2.148001 17 H 4.330926 3.487353 3.818653 3.735928 2.176297 18 H 3.740727 2.712993 2.995953 2.513118 2.172141 19 O 2.748597 2.439347 3.388539 2.644997 1.467883 20 O 2.563756 2.789919 3.827078 3.054973 2.318917 21 O 3.143841 2.860299 2.597823 3.892455 2.396605 22 O 3.312653 3.445294 3.127203 4.532672 3.406129 23 H 2.781447 3.013768 2.584134 4.049670 3.412478 6 7 8 9 10 6 C 0.000000 7 H 1.101096 0.000000 8 C 1.529426 2.163964 0.000000 9 H 2.146378 2.553136 1.097741 0.000000 10 H 2.151146 3.061897 1.099370 1.763127 0.000000 11 C 2.544506 2.720971 1.530189 2.170849 2.166805 12 H 2.804842 3.032880 2.183766 3.089796 2.540795 13 H 2.826356 2.554096 2.183402 2.526305 3.087293 14 H 3.493884 3.745904 2.173356 2.516427 2.494504 15 C 2.571164 3.487525 3.040297 3.184850 2.752586 16 H 2.766122 3.783753 3.265364 3.721250 2.765254 17 H 2.869887 3.810756 2.759061 2.692415 2.305146 18 H 3.521386 4.313090 4.083544 4.084657 3.814754 19 O 2.438370 2.636528 3.004008 2.581026 3.483530 20 O 2.839785 2.490316 3.535772 3.092604 4.297149 21 O 1.423334 2.066196 2.407577 3.337291 2.596665 22 O 2.313221 2.286819 3.331872 4.236964 3.763850 23 H 2.711331 2.592880 3.997450 4.800934 4.425521 11 12 13 14 15 11 C 0.000000 12 H 1.096502 0.000000 13 H 1.097823 1.770322 0.000000 14 H 1.096280 1.774238 1.772696 0.000000 15 C 4.521654 4.827518 5.095829 5.115872 0.000000 16 H 4.585754 4.648914 5.286168 5.196704 1.093962 17 H 4.252336 4.710475 4.910761 4.633749 1.095334 18 H 5.584395 5.914038 6.101362 6.166362 1.095563 19 O 4.329289 4.980591 4.407630 4.993645 2.359647 20 O 4.542885 5.219363 4.299035 5.282462 3.564461 21 O 3.016435 2.726282 3.470053 3.979419 3.015966 22 O 3.419539 2.912801 3.545754 4.466208 4.312218 23 H 4.288144 3.871014 4.339275 5.356165 4.393564 16 17 18 19 20 16 H 0.000000 17 H 1.778030 0.000000 18 H 1.779352 1.775911 0.000000 19 O 3.319996 2.542159 2.679340 0.000000 20 O 4.420172 3.803182 3.875356 1.302999 0.000000 21 O 2.664935 3.514498 3.950501 3.665423 4.104543 22 O 3.993558 4.859448 5.166737 4.529152 4.602570 23 H 4.096227 5.118747 5.088612 4.565434 4.569784 21 22 23 21 O 0.000000 22 O 1.398607 0.000000 23 H 1.881932 0.978009 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.503992 1.465028 -1.329732 2 6 0 -1.674517 1.372127 -0.251259 3 1 0 -1.260847 2.248490 0.258083 4 1 0 -2.755679 1.354163 -0.076286 5 6 0 -1.031145 0.095595 0.305585 6 6 0 0.471646 0.005953 -0.091531 7 1 0 0.519385 0.005608 -1.191592 8 6 0 1.198657 -1.223841 0.454551 9 1 0 0.593577 -2.112365 0.232203 10 1 0 1.253465 -1.144130 1.549657 11 6 0 2.605290 -1.379976 -0.127243 12 1 0 3.225015 -0.499960 0.082114 13 1 0 2.573937 -1.511492 -1.216709 14 1 0 3.104914 -2.256458 0.301691 15 6 0 -1.262602 -0.057570 1.805634 16 1 0 -0.663020 0.686999 2.337489 17 1 0 -0.969754 -1.054536 2.152122 18 1 0 -2.317978 0.097340 2.055515 19 8 0 -1.709958 -1.066795 -0.279856 20 8 0 -1.687671 -1.079607 -1.582602 21 8 0 1.103155 1.181312 0.404057 22 8 0 1.710419 1.879589 -0.644628 23 1 0 1.029441 2.531591 -0.904752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5603666 1.0247832 0.8649075 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 612.5662538317 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 612.5499440356 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999521 -0.022854 -0.007802 -0.019340 Ang= -3.55 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) = -537.179014685 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0062 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000206219 -0.000666637 0.004727824 2 6 0.000398614 -0.001802955 0.001067907 3 1 -0.001170845 -0.003770131 -0.000929527 4 1 0.003872876 -0.000520497 -0.000099932 5 6 0.002686917 0.006102684 -0.001684068 6 6 -0.005427698 -0.007829240 -0.000227792 7 1 0.000240777 0.002384484 0.006967164 8 6 -0.000955838 -0.000286048 0.000977490 9 1 0.002754988 0.002981446 0.000147447 10 1 0.000538500 -0.000589537 -0.005086036 11 6 0.000989186 -0.000211728 -0.000714987 12 1 -0.003516469 -0.003112288 0.000033836 13 1 -0.000738366 0.000969227 0.004348138 14 1 -0.001805034 0.003504647 -0.002047884 15 6 -0.000650772 -0.000531538 -0.000738543 16 1 -0.002033105 -0.002244224 -0.001276196 17 1 -0.000834149 0.004025547 -0.002292833 18 1 0.003965605 -0.000722879 -0.001582725 19 8 -0.000860603 -0.001657755 -0.002702762 20 8 0.000243755 0.000673768 0.003380377 21 8 -0.004484275 -0.003002643 0.007993105 22 8 -0.001109472 0.014752584 -0.015910506 23 1 0.008101628 -0.008446286 0.005650503 ------------------------------------------------------------------- Cartesian Forces: Max 0.015910506 RMS 0.004117493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013872822 RMS 0.002803145 Search for a local minimum. Step number 12 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 8 12 11 ITU= 0 0 -1 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96329. Iteration 1 RMS(Cart)= 0.05870073 RMS(Int)= 0.00280937 Iteration 2 RMS(Cart)= 0.00334788 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000126 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07079 -0.00466 -0.01274 0.00000 -0.01274 2.05805 R2 2.06885 -0.00395 -0.01157 0.00000 -0.01157 2.05729 R3 2.06996 -0.00387 -0.01020 0.00000 -0.01020 2.05976 R4 2.89908 -0.00873 -0.02852 0.00000 -0.02852 2.87056 R5 2.94222 -0.00585 -0.02383 0.00000 -0.02383 2.91839 R6 2.88279 -0.00586 -0.01656 0.00000 -0.01656 2.86623 R7 2.77390 0.00088 0.00891 0.00000 0.00891 2.78281 R8 2.08077 -0.00717 -0.01950 0.00000 -0.01950 2.06127 R9 2.89020 -0.00477 -0.01562 0.00000 -0.01562 2.87458 R10 2.68971 0.00336 0.01289 0.00000 0.01289 2.70260 R11 2.07443 -0.00403 -0.01146 0.00000 -0.01146 2.06297 R12 2.07751 -0.00509 -0.01376 0.00000 -0.01376 2.06375 R13 2.89164 -0.00544 -0.01392 0.00000 -0.01392 2.87772 R14 2.07209 -0.00458 -0.01223 0.00000 -0.01223 2.05986 R15 2.07458 -0.00444 -0.01211 0.00000 -0.01211 2.06247 R16 2.07167 -0.00444 -0.01183 0.00000 -0.01183 2.05984 R17 2.06729 -0.00328 -0.00852 0.00000 -0.00852 2.05877 R18 2.06988 -0.00469 -0.01221 0.00000 -0.01221 2.05767 R19 2.07031 -0.00425 -0.01137 0.00000 -0.01137 2.05895 R20 2.46231 -0.00343 -0.00137 0.00000 -0.00137 2.46094 R21 2.64298 0.01387 0.04255 0.00000 0.04255 2.68554 R22 1.84817 -0.01295 -0.02481 0.00000 -0.02481 1.82336 A1 1.90839 0.00099 0.00114 0.00000 0.00114 1.90953 A2 1.88830 0.00088 0.00722 0.00000 0.00722 1.89552 A3 1.94175 -0.00118 -0.00622 0.00000 -0.00622 1.93553 A4 1.88784 0.00063 0.00641 0.00000 0.00641 1.89425 A5 1.91638 -0.00104 -0.00763 0.00000 -0.00763 1.90875 A6 1.92017 -0.00020 -0.00043 0.00000 -0.00043 1.91973 A7 1.93918 -0.00046 0.00269 0.00000 0.00269 1.94187 A8 1.95717 -0.00089 -0.00373 0.00000 -0.00373 1.95343 A9 1.89675 0.00070 0.00240 0.00000 0.00240 1.89915 A10 1.97302 0.00129 0.00674 0.00000 0.00674 1.97976 A11 1.87448 -0.00018 -0.00263 0.00000 -0.00263 1.87185 A12 1.81575 -0.00044 -0.00615 0.00000 -0.00615 1.80959 A13 1.87202 -0.00062 -0.00383 0.00000 -0.00382 1.86819 A14 1.99768 0.00069 0.01418 0.00000 0.01418 2.01187 A15 1.86700 0.00046 -0.00817 0.00000 -0.00817 1.85884 A16 1.91331 0.00023 0.00398 0.00000 0.00398 1.91728 A17 1.90592 -0.00101 -0.02069 0.00000 -0.02069 1.88523 A18 1.90580 0.00015 0.01184 0.00000 0.01184 1.91764 A19 1.89284 0.00078 0.00470 0.00000 0.00470 1.89753 A20 1.89765 0.00057 0.00307 0.00000 0.00307 1.90072 A21 1.96412 -0.00168 -0.01045 0.00000 -0.01045 1.95367 A22 1.86286 0.00005 0.00761 0.00000 0.00761 1.87047 A23 1.92527 0.00017 -0.00066 0.00000 -0.00066 1.92461 A24 1.91804 0.00021 -0.00328 0.00000 -0.00328 1.91476 A25 1.94450 -0.00130 -0.00878 0.00000 -0.00878 1.93571 A26 1.94259 -0.00087 -0.00456 0.00000 -0.00456 1.93803 A27 1.93025 0.00029 0.00272 0.00000 0.00272 1.93297 A28 1.87734 0.00106 0.00426 0.00000 0.00426 1.88160 A29 1.88533 0.00049 0.00309 0.00000 0.00309 1.88842 A30 1.88128 0.00042 0.00385 0.00000 0.00385 1.88514 A31 1.90347 0.00047 0.00458 0.00000 0.00458 1.90804 A32 1.94107 -0.00032 -0.00127 0.00000 -0.00127 1.93981 A33 1.93504 -0.00118 -0.00808 0.00000 -0.00808 1.92695 A34 1.89565 0.00011 0.00103 0.00000 0.00103 1.89667 A35 1.89743 0.00025 0.00027 0.00000 0.00027 1.89770 A36 1.89031 0.00069 0.00362 0.00000 0.00362 1.89393 A37 1.98082 -0.00102 -0.00377 0.00000 -0.00377 1.97705 A38 1.92181 0.00363 -0.00640 0.00000 -0.00640 1.91542 A39 1.80282 -0.00164 -0.02728 0.00000 -0.02728 1.77554 D1 0.91978 -0.00038 -0.00540 0.00000 -0.00540 0.91438 D2 -3.13649 0.00028 0.00285 0.00000 0.00285 -3.13364 D3 -1.13899 -0.00033 -0.00525 0.00000 -0.00525 -1.14424 D4 -1.19525 -0.00016 0.00225 0.00000 0.00225 -1.19300 D5 1.03167 0.00050 0.01050 0.00000 0.01050 1.04217 D6 3.02917 -0.00010 0.00240 0.00000 0.00240 3.03157 D7 3.01212 -0.00017 -0.00066 0.00000 -0.00066 3.01147 D8 -1.04414 0.00049 0.00759 0.00000 0.00759 -1.03655 D9 0.95335 -0.00011 -0.00051 0.00000 -0.00051 0.95285 D10 -1.03996 0.00026 0.04699 0.00000 0.04699 -0.99296 D11 3.11657 -0.00003 0.03542 0.00000 0.03542 -3.13119 D12 1.00308 -0.00099 0.01724 0.00000 0.01724 1.02032 D13 3.02495 0.00080 0.04436 0.00000 0.04436 3.06931 D14 0.89830 0.00051 0.03278 0.00000 0.03278 0.93108 D15 -1.21520 -0.00045 0.01460 0.00000 0.01460 -1.20060 D16 1.03226 0.00074 0.04982 0.00000 0.04982 1.08208 D17 -1.09440 0.00045 0.03825 0.00000 0.03825 -1.05615 D18 3.07530 -0.00051 0.02007 0.00000 0.02006 3.09536 D19 -1.24155 0.00026 0.00230 0.00000 0.00230 -1.23924 D20 2.95145 0.00001 -0.00114 0.00000 -0.00114 2.95031 D21 0.84711 0.00015 0.00056 0.00000 0.00056 0.84767 D22 0.96721 -0.00004 0.00841 0.00000 0.00840 0.97561 D23 -1.12298 -0.00028 0.00496 0.00000 0.00496 -1.11802 D24 3.05587 -0.00015 0.00666 0.00000 0.00666 3.06253 D25 2.99506 0.00012 0.00486 0.00000 0.00486 2.99992 D26 0.90488 -0.00013 0.00141 0.00000 0.00141 0.90629 D27 -1.19946 0.00001 0.00311 0.00000 0.00311 -1.19635 D28 0.99209 0.00034 0.01081 0.00000 0.01081 1.00290 D29 -1.10726 0.00060 0.00777 0.00000 0.00777 -1.09949 D30 3.08015 -0.00058 0.00437 0.00000 0.00437 3.08452 D31 0.85778 -0.00013 0.02096 0.00000 0.02096 0.87874 D32 -1.16152 -0.00091 0.00771 0.00000 0.00771 -1.15381 D33 2.99262 -0.00047 0.01655 0.00000 0.01655 3.00917 D34 -1.24613 0.00003 0.01310 0.00000 0.01310 -1.23303 D35 3.01775 -0.00075 -0.00015 0.00000 -0.00015 3.01761 D36 0.88870 -0.00031 0.00869 0.00000 0.00870 0.89740 D37 2.94975 0.00103 0.02879 0.00000 0.02879 2.97854 D38 0.93045 0.00025 0.01554 0.00000 0.01554 0.94598 D39 -1.19860 0.00069 0.02438 0.00000 0.02438 -1.17422 D40 -2.13625 0.00145 -0.11301 0.00000 -0.11301 -2.24926 D41 -0.11570 0.00046 -0.13181 0.00000 -0.13181 -0.24751 D42 1.97617 0.00022 -0.13243 0.00000 -0.13243 1.84374 D43 1.02222 -0.00013 -0.00909 0.00000 -0.00909 1.01312 D44 -1.07311 -0.00001 -0.00554 0.00000 -0.00554 -1.07865 D45 3.11932 -0.00016 -0.00919 0.00000 -0.00919 3.11013 D46 3.13864 -0.00015 -0.01066 0.00000 -0.01066 3.12798 D47 1.04332 -0.00003 -0.00711 0.00000 -0.00711 1.03620 D48 -1.04744 -0.00019 -0.01076 0.00000 -0.01076 -1.05820 D49 -1.09524 0.00013 -0.00374 0.00000 -0.00374 -1.09898 D50 3.09261 0.00025 -0.00018 0.00000 -0.00018 3.09243 D51 1.00186 0.00010 -0.00384 0.00000 -0.00384 0.99803 D52 1.64737 0.00121 0.19543 0.00000 0.19543 1.84279 Item Value Threshold Converged? Maximum Force 0.013873 0.000450 NO RMS Force 0.002803 0.000300 NO Maximum Displacement 0.412804 0.001800 NO RMS Displacement 0.059888 0.001200 NO Predicted change in Energy=-3.379932D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.403735 1.350492 -1.532921 2 6 0 -1.599367 1.413316 -0.463407 3 1 0 -1.140240 2.316058 -0.064083 4 1 0 -2.676698 1.475592 -0.310012 5 6 0 -1.040739 0.201061 0.261735 6 6 0 0.447489 -0.022319 -0.085081 7 1 0 0.511596 -0.121446 -1.169449 8 6 0 1.096502 -1.225047 0.582869 9 1 0 0.463583 -2.099658 0.420930 10 1 0 1.137655 -1.051921 1.660363 11 6 0 2.499599 -1.483225 0.050282 12 1 0 3.137026 -0.610824 0.194403 13 1 0 2.478188 -1.708235 -1.017472 14 1 0 2.958112 -2.328404 0.563685 15 6 0 -1.310305 0.259382 1.753193 16 1 0 -0.689432 1.034145 2.201714 17 1 0 -1.080681 -0.691589 2.231287 18 1 0 -2.356829 0.497291 1.941081 19 8 0 -1.776211 -0.996327 -0.178599 20 8 0 -1.724901 -1.187400 -1.465759 21 8 0 1.136233 1.173225 0.291279 22 8 0 1.928828 1.632915 -0.795033 23 1 0 1.417178 2.390152 -1.104549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089073 0.000000 3 H 1.777423 1.088669 0.000000 4 H 1.769630 1.089977 1.768492 0.000000 5 C 2.161886 1.519032 2.142258 2.151206 0.000000 6 C 2.721743 2.528596 2.826540 3.472013 1.544345 7 H 2.442787 2.703730 3.145127 3.668021 2.135894 8 C 4.166672 3.914507 4.238040 4.725222 2.589345 9 H 4.382688 4.168790 4.722926 4.814359 2.753477 10 H 4.735749 4.251951 4.416537 4.981966 2.876026 11 C 5.076662 5.045329 5.262704 5.973145 3.926261 12 H 5.239172 5.192618 5.189264 6.197335 4.256456 13 H 4.968987 5.165029 5.495171 6.100009 4.202931 14 H 6.079124 5.985483 6.225882 6.854547 4.741327 15 C 3.463784 2.515639 2.749787 2.757356 1.516745 16 H 3.815469 2.841588 2.642038 3.233090 2.140319 17 H 4.294616 3.458473 3.783941 3.701641 2.162765 18 H 3.702031 2.682241 2.967943 2.475240 2.154077 19 O 2.735048 2.432852 3.374828 2.634109 1.472600 20 O 2.559015 2.790017 3.818474 3.055028 2.319512 21 O 3.132183 2.847930 2.571902 3.871875 2.384363 22 O 3.424940 3.550543 3.228025 4.633666 3.461978 23 H 3.036766 3.234937 2.761965 4.269371 3.563736 6 7 8 9 10 6 C 0.000000 7 H 1.090775 0.000000 8 C 1.521160 2.151898 0.000000 9 H 2.138140 2.538687 1.091675 0.000000 10 H 2.140790 3.043939 1.092090 1.757362 0.000000 11 C 2.522642 2.700803 1.522822 2.159335 2.152505 12 H 2.767320 2.998744 2.166083 3.068426 2.518152 13 H 2.799179 2.531497 2.168783 2.506161 3.065710 14 H 3.470181 3.722883 2.164107 2.509059 2.479149 15 C 2.558993 3.464995 3.060376 3.238313 2.778604 16 H 2.763718 3.760665 3.303660 3.784357 2.825417 17 H 2.854608 3.798080 2.782442 2.764924 2.318795 18 H 3.498503 4.276224 4.091049 4.124285 3.832790 19 O 2.429461 2.642208 2.980708 2.567772 3.446083 20 O 2.825414 2.495191 3.486919 3.030061 4.240899 21 O 1.430154 2.049407 2.416260 3.343805 2.612598 22 O 2.331994 2.286157 3.280141 4.190180 3.723341 23 H 2.792782 2.670658 4.002484 4.836820 4.423883 11 12 13 14 15 11 C 0.000000 12 H 1.090031 0.000000 13 H 1.091414 1.762673 0.000000 14 H 1.090021 1.765916 1.764934 0.000000 15 C 4.522383 4.792268 5.089281 5.131369 0.000000 16 H 4.597362 4.623528 5.283713 5.224410 1.089455 17 H 4.266366 4.684493 4.924790 4.666038 1.088874 18 H 5.575164 5.870370 6.082333 6.174979 1.089548 19 O 4.309525 4.942433 4.394364 4.973855 2.350679 20 O 4.498032 5.169808 4.258896 5.229832 3.553409 21 O 2.995592 2.682422 3.437511 3.956621 2.992967 22 O 3.278821 2.733696 3.393311 4.312492 4.344195 23 H 4.184294 3.694728 4.234395 5.236626 4.488434 16 17 18 19 20 16 H 0.000000 17 H 1.769776 0.000000 18 H 1.770975 1.768108 0.000000 19 O 3.312068 2.526693 2.657265 0.000000 20 O 4.411101 3.785366 3.852801 1.302276 0.000000 21 O 2.646160 3.486527 3.921762 3.661976 4.104366 22 O 4.024215 4.859946 5.209877 4.584781 4.664096 23 H 4.148246 5.183072 5.205950 4.745878 4.775146 21 22 23 21 O 0.000000 22 O 1.421124 0.000000 23 H 1.873013 0.964880 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.443017 1.421618 -1.415474 2 6 0 -1.633857 1.399736 -0.343476 3 1 0 -1.194606 2.281344 0.120233 4 1 0 -2.711471 1.423660 -0.181533 5 6 0 -1.041521 0.151077 0.286957 6 6 0 0.449666 -0.008850 -0.081536 7 1 0 0.509824 -0.025317 -1.170526 8 6 0 1.131791 -1.241509 0.492212 9 1 0 0.519506 -2.117066 0.268023 10 1 0 1.175012 -1.148147 1.579446 11 6 0 2.537637 -1.424403 -0.063787 12 1 0 3.154379 -0.549610 0.142452 13 1 0 2.515478 -1.569723 -1.145256 14 1 0 3.019676 -2.293833 0.383286 15 6 0 -1.303689 0.091444 1.779682 16 1 0 -0.699326 0.845819 2.282253 17 1 0 -1.048087 -0.886501 2.184572 18 1 0 -2.354597 0.288654 1.989000 19 8 0 -1.750066 -1.028071 -0.238516 20 8 0 -1.701643 -1.121414 -1.536540 21 8 0 1.111170 1.172065 0.380192 22 8 0 1.885911 1.730915 -0.671975 23 1 0 1.354097 2.496170 -0.922079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5984237 1.0188488 0.8637115 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 613.9243869329 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 613.9082144867 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000910 -0.000267 -0.000650 Ang= -0.13 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999556 0.021945 0.007533 0.018692 Ang= 3.41 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.180309392 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000018980 0.000141662 0.000368996 2 6 -0.000392654 -0.000437027 -0.000221818 3 1 -0.000194634 -0.000238084 -0.000181159 4 1 0.000424349 0.000103961 0.000002360 5 6 0.000697600 0.001075532 0.000150871 6 6 -0.000838120 -0.000545162 -0.000216499 7 1 0.000189694 0.000146101 0.000443037 8 6 -0.000016419 0.000394431 0.000036497 9 1 0.000123343 0.000293428 0.000106316 10 1 -0.000087454 0.000006338 -0.000368656 11 6 0.000428259 -0.000283091 -0.000079399 12 1 -0.000192439 -0.000520294 0.000075620 13 1 -0.000085099 0.000039522 0.000386778 14 1 -0.000126951 0.000343596 -0.000255588 15 6 -0.000029792 -0.000349625 0.000114007 16 1 -0.000274022 -0.000238864 -0.000051274 17 1 -0.000046460 0.000404105 -0.000030696 18 1 0.000330954 -0.000085241 -0.000045614 19 8 -0.000082110 -0.000642676 -0.003142900 20 8 -0.000132294 0.000308958 0.002883709 21 8 0.000068012 -0.000370721 0.000742962 22 8 -0.000534337 0.001836119 -0.001352690 23 1 0.000751593 -0.001382970 0.000635141 ------------------------------------------------------------------- Cartesian Forces: Max 0.003142900 RMS 0.000697139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002901179 RMS 0.000386440 Search for a local minimum. Step number 13 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 8 12 11 13 ITU= 0 0 0 -1 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.53411 -0.00219 0.00000 0.00314 0.00353 Eigenvalues --- 0.00412 0.00433 0.00573 0.00688 0.03053 Eigenvalues --- 0.03696 0.04821 0.04956 0.05396 0.05487 Eigenvalues --- 0.05532 0.05612 0.05733 0.05789 0.05947 Eigenvalues --- 0.06405 0.06942 0.08093 0.08213 0.12015 Eigenvalues --- 0.12136 0.15779 0.15983 0.15994 0.16000 Eigenvalues --- 0.16002 0.16012 0.16030 0.16070 0.16407 Eigenvalues --- 0.16721 0.17595 0.19052 0.20619 0.21272 Eigenvalues --- 0.23598 0.26720 0.28718 0.29181 0.29794 Eigenvalues --- 0.30365 0.31913 0.34001 0.34029 0.34067 Eigenvalues --- 0.34135 0.34226 0.34263 0.34266 0.34306 Eigenvalues --- 0.34350 0.34577 0.34719 0.35224 0.36268 Eigenvalues --- 0.38758 0.53303 0.64683 RFO step: Lambda=-5.34123504D-01 EMin=-5.34108219D-01 I= 1 Eig= -5.34D-01 Dot1= 9.84D-04 I= 1 Stepn= 3.45D-01 RXN= 3.45D-01 EDone=F I= 2 Eig= -2.19D-03 Dot1= -4.33D-05 I= 2 Stepn= -1.72D-01 RXN= 3.85D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 1.03D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.85D-01 in eigenvector direction(s). Step.Grad= -9.07D-05. Quartic linear search produced a step of 0.00527. Maximum step size ( 0.138) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.10543393 RMS(Int)= 0.00373093 Iteration 2 RMS(Cart)= 0.00447210 RMS(Int)= 0.00010556 Iteration 3 RMS(Cart)= 0.00002672 RMS(Int)= 0.00010439 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 -0.00037 0.00000 0.00069 0.00069 2.05874 R2 2.05729 -0.00035 0.00000 -0.01758 -0.01758 2.03970 R3 2.05976 -0.00041 0.00000 -0.01726 -0.01726 2.04250 R4 2.87056 -0.00028 0.00001 0.04365 0.04365 2.91421 R5 2.91839 -0.00034 0.00000 -0.01136 -0.01135 2.90704 R6 2.86623 -0.00002 0.00000 0.06892 0.06893 2.93516 R7 2.78281 0.00046 0.00000 -0.00324 -0.00324 2.77957 R8 2.06127 -0.00044 0.00000 -0.02234 -0.02234 2.03893 R9 2.87458 -0.00024 0.00000 0.03901 0.03901 2.91359 R10 2.70260 0.00021 0.00000 0.12034 0.12034 2.82294 R11 2.06297 -0.00032 0.00000 -0.00586 -0.00585 2.05711 R12 2.06375 -0.00037 0.00000 -0.00734 -0.00734 2.05641 R13 2.87772 0.00005 0.00000 0.05938 0.05938 2.93710 R14 2.05986 -0.00052 0.00000 -0.02303 -0.02303 2.03683 R15 2.06247 -0.00038 0.00000 -0.00878 -0.00877 2.05370 R16 2.05984 -0.00044 0.00000 -0.02208 -0.02208 2.03776 R17 2.05877 -0.00035 0.00000 -0.01093 -0.01093 2.04784 R18 2.05767 -0.00038 0.00000 -0.00835 -0.00835 2.04933 R19 2.05895 -0.00034 0.00000 -0.00654 -0.00654 2.05241 R20 2.46094 -0.00290 0.00000 -0.16521 -0.16521 2.29574 R21 2.68554 0.00082 -0.00001 0.11056 0.11056 2.79609 R22 1.82336 -0.00169 0.00000 -0.06836 -0.06836 1.75500 A1 1.90953 -0.00011 0.00000 -0.01919 -0.01931 1.89022 A2 1.89552 0.00000 0.00000 -0.01751 -0.01769 1.87783 A3 1.93553 0.00008 0.00000 0.02139 0.02123 1.95677 A4 1.89425 -0.00012 0.00000 -0.01407 -0.01417 1.88008 A5 1.90875 0.00006 0.00000 0.01267 0.01255 1.92131 A6 1.91973 0.00009 0.00000 0.01558 0.01544 1.93517 A7 1.94187 0.00014 0.00000 0.01015 0.00998 1.95185 A8 1.95343 0.00006 0.00000 0.01332 0.01322 1.96665 A9 1.89915 -0.00010 0.00000 -0.00414 -0.00410 1.89505 A10 1.97976 -0.00002 0.00000 0.00288 0.00264 1.98240 A11 1.87185 -0.00010 0.00000 -0.02549 -0.02546 1.84639 A12 1.80959 -0.00001 0.00000 -0.00005 -0.00006 1.80954 A13 1.86819 0.00004 0.00000 0.00046 0.00016 1.86835 A14 2.01187 -0.00041 0.00000 -0.02605 -0.02613 1.98573 A15 1.85884 0.00024 0.00000 -0.00755 -0.00723 1.85161 A16 1.91728 0.00017 0.00000 -0.00853 -0.00886 1.90843 A17 1.88523 -0.00014 0.00000 -0.00545 -0.00552 1.87971 A18 1.91764 0.00011 0.00000 0.04690 0.04695 1.96459 A19 1.89753 -0.00032 0.00000 -0.01965 -0.01950 1.87803 A20 1.90072 -0.00030 0.00000 -0.00655 -0.00685 1.89388 A21 1.95367 0.00087 0.00000 0.04589 0.04588 1.99955 A22 1.87047 0.00012 0.00000 -0.00064 -0.00084 1.86963 A23 1.92461 -0.00028 0.00000 -0.01644 -0.01624 1.90837 A24 1.91476 -0.00012 0.00000 -0.00460 -0.00485 1.90991 A25 1.93571 0.00012 0.00000 0.01519 0.01512 1.95084 A26 1.93803 -0.00015 0.00000 0.00261 0.00256 1.94058 A27 1.93297 0.00008 0.00000 0.01437 0.01434 1.94731 A28 1.88160 0.00008 0.00000 -0.00036 -0.00044 1.88116 A29 1.88842 -0.00013 0.00000 -0.02453 -0.02457 1.86385 A30 1.88514 -0.00001 0.00000 -0.00896 -0.00898 1.87616 A31 1.90804 0.00012 0.00000 0.01417 0.01403 1.92207 A32 1.93981 0.00018 0.00000 0.02721 0.02700 1.96680 A33 1.92695 -0.00004 0.00000 0.01212 0.01199 1.93894 A34 1.89667 -0.00014 0.00000 -0.02055 -0.02075 1.87592 A35 1.89770 -0.00007 0.00000 -0.01666 -0.01671 1.88099 A36 1.89393 -0.00006 0.00000 -0.01795 -0.01814 1.87579 A37 1.97705 0.00027 0.00000 -0.01005 -0.01005 1.96700 A38 1.91542 0.00012 0.00000 0.12961 0.12961 2.04503 A39 1.77554 -0.00032 0.00001 -0.01371 -0.01371 1.76183 D1 0.91438 -0.00013 0.00000 -0.02097 -0.02104 0.89334 D2 -3.13364 0.00001 0.00000 0.00198 0.00202 -3.13162 D3 -1.14424 -0.00004 0.00000 0.00682 0.00681 -1.13743 D4 -1.19300 -0.00008 0.00000 -0.01896 -0.01902 -1.21202 D5 1.04217 0.00006 0.00000 0.00399 0.00404 1.04621 D6 3.03157 0.00002 0.00000 0.00883 0.00883 3.04039 D7 3.01147 -0.00003 0.00000 -0.01891 -0.01894 2.99252 D8 -1.03655 0.00011 0.00000 0.00404 0.00411 -1.03244 D9 0.95285 0.00007 0.00000 0.00888 0.00891 0.96175 D10 -0.99296 0.00012 -0.00001 0.02223 0.02225 -0.97071 D11 -3.13119 0.00014 -0.00001 0.05020 0.05021 -3.08099 D12 1.02032 0.00009 0.00000 0.01258 0.01257 1.03288 D13 3.06931 -0.00006 -0.00001 -0.00682 -0.00679 3.06252 D14 0.93108 -0.00005 -0.00001 0.02115 0.02116 0.95224 D15 -1.20060 -0.00010 0.00000 -0.01647 -0.01648 -1.21708 D16 1.08208 0.00001 -0.00001 0.00729 0.00727 1.08935 D17 -1.05615 0.00003 -0.00001 0.03526 0.03522 -1.02092 D18 3.09536 -0.00002 0.00000 -0.00236 -0.00242 3.09294 D19 -1.23924 -0.00006 0.00000 -0.01365 -0.01361 -1.25285 D20 2.95031 -0.00008 0.00000 -0.01439 -0.01438 2.93593 D21 0.84767 -0.00010 0.00000 -0.01783 -0.01786 0.82981 D22 0.97561 0.00017 0.00000 0.01388 0.01394 0.98955 D23 -1.11802 0.00015 0.00000 0.01315 0.01316 -1.10486 D24 3.06253 0.00013 0.00000 0.00971 0.00968 3.07221 D25 2.99992 0.00004 0.00000 -0.01513 -0.01511 2.98481 D26 0.90629 0.00002 0.00000 -0.01587 -0.01589 0.89041 D27 -1.19635 0.00000 0.00000 -0.01931 -0.01936 -1.21571 D28 1.00290 0.00005 0.00000 0.03818 0.03826 1.04116 D29 -1.09949 0.00000 0.00000 0.04308 0.04303 -1.05646 D30 3.08452 0.00006 0.00000 0.05162 0.05158 3.13610 D31 0.87874 -0.00020 0.00000 -0.02282 -0.02256 0.85618 D32 -1.15381 0.00000 0.00000 -0.00763 -0.00746 -1.16127 D33 3.00917 -0.00021 0.00000 -0.02712 -0.02702 2.98215 D34 -1.23303 -0.00010 0.00000 0.00149 0.00151 -1.23152 D35 3.01761 0.00010 0.00000 0.01668 0.01661 3.03421 D36 0.89740 -0.00011 0.00000 -0.00281 -0.00295 0.89445 D37 2.97854 -0.00009 -0.00001 -0.01522 -0.01526 2.96328 D38 0.94598 0.00011 0.00000 -0.00003 -0.00016 0.94583 D39 -1.17422 -0.00010 0.00000 -0.01952 -0.01971 -1.19394 D40 -2.24926 0.00023 0.00002 0.09651 0.09662 -2.15264 D41 -0.24751 0.00033 0.00003 0.09072 0.09068 -0.15682 D42 1.84374 0.00051 0.00003 0.10439 0.10440 1.94814 D43 1.01312 0.00012 0.00000 0.02008 0.02016 1.03329 D44 -1.07865 0.00004 0.00000 0.00874 0.00880 -1.06985 D45 3.11013 0.00009 0.00000 0.00877 0.00884 3.11897 D46 3.12798 0.00010 0.00000 0.01466 0.01463 -3.14058 D47 1.03620 0.00002 0.00000 0.00332 0.00326 1.03947 D48 -1.05820 0.00007 0.00000 0.00334 0.00330 -1.05489 D49 -1.09898 0.00000 0.00000 0.00122 0.00121 -1.09777 D50 3.09243 -0.00008 0.00000 -0.01012 -0.01016 3.08227 D51 0.99803 -0.00003 0.00000 -0.01009 -0.01011 0.98791 D52 1.84279 -0.00009 -0.00004 0.01251 0.01247 1.85526 Item Value Threshold Converged? Maximum Force 0.002901 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.582767 0.001800 NO RMS Displacement 0.106951 0.001200 NO Predicted change in Energy=-3.275975D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.446371 1.337676 -1.584294 2 6 0 -1.630756 1.399211 -0.512335 3 1 0 -1.209135 2.323780 -0.148417 4 1 0 -2.700773 1.445922 -0.367073 5 6 0 -1.024228 0.204134 0.250610 6 6 0 0.456705 -0.010317 -0.106224 7 1 0 0.510984 -0.121094 -1.178103 8 6 0 1.085693 -1.246312 0.567461 9 1 0 0.415477 -2.088059 0.402310 10 1 0 1.123601 -1.072814 1.641080 11 6 0 2.506085 -1.610423 0.052104 12 1 0 3.203760 -0.801875 0.197877 13 1 0 2.490240 -1.848033 -1.008255 14 1 0 2.908486 -2.466299 0.570141 15 6 0 -1.291688 0.271381 1.779148 16 1 0 -0.693077 1.055123 2.228321 17 1 0 -1.049360 -0.655445 2.287396 18 1 0 -2.335101 0.492518 1.984022 19 8 0 -1.719019 -1.022024 -0.170467 20 8 0 -1.618140 -1.232157 -1.362747 21 8 0 1.157576 1.258391 0.255305 22 8 0 1.914635 1.941302 -0.816979 23 1 0 1.357257 2.662647 -0.994426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089440 0.000000 3 H 1.757960 1.079365 0.000000 4 H 1.751248 1.080842 1.744543 0.000000 5 C 2.197725 1.542132 2.164789 2.175862 0.000000 6 C 2.761064 2.551311 2.867893 3.486882 1.538337 7 H 2.474721 2.709543 3.161720 3.664519 2.122232 8 C 4.209323 3.942569 4.303984 4.739073 2.579914 9 H 4.375927 4.145443 4.733602 4.774096 2.711072 10 H 4.776846 4.281891 4.492306 5.000255 2.859576 11 C 5.195287 5.146839 5.414890 6.052135 3.974309 12 H 5.420104 5.359265 5.418790 6.343128 4.346345 13 H 5.096810 5.270022 5.641695 6.181252 4.260001 14 H 6.170624 6.059590 6.357357 6.902727 4.764404 15 C 3.531806 2.576405 2.816854 2.823355 1.553219 16 H 3.896578 2.916990 2.743117 3.304487 2.178344 17 H 4.372658 3.521097 3.851558 3.766845 2.210884 18 H 3.773196 2.747725 3.027972 2.563268 2.192321 19 O 2.764313 2.446843 3.384504 2.663316 1.470885 20 O 2.585078 2.765403 3.779758 3.055417 2.240219 21 O 3.189193 2.895496 2.626665 3.912721 2.423169 22 O 3.499929 3.599509 3.217329 4.663669 3.576928 23 H 3.156552 3.279772 2.723404 4.282709 3.642234 6 7 8 9 10 6 C 0.000000 7 H 1.078954 0.000000 8 C 1.541805 2.154856 0.000000 9 H 2.139467 2.525031 1.088578 0.000000 10 H 2.150982 3.037905 1.088207 1.751203 0.000000 11 C 2.604874 2.777038 1.554247 2.172883 2.173736 12 H 2.874952 3.099649 2.195523 3.077431 2.546233 13 H 2.885502 2.632227 2.194926 2.520307 3.080201 14 H 3.535611 3.782110 2.193387 2.527118 2.504900 15 C 2.586670 3.485542 3.069775 3.221343 2.767588 16 H 2.811985 3.799602 3.349489 3.800368 2.858896 17 H 2.900663 3.837954 2.804595 2.784184 2.305142 18 H 3.523657 4.298344 4.090478 4.089850 3.811889 19 O 2.400303 2.607666 2.908824 2.453687 3.371168 20 O 2.716013 2.408677 3.322140 2.825525 4.070075 21 O 1.493835 2.091822 2.525104 3.430896 2.712203 22 O 2.537626 2.520739 3.572773 4.468768 3.968965 23 H 2.957132 2.915326 4.218198 5.040538 4.577571 11 12 13 14 15 11 C 0.000000 12 H 1.077845 0.000000 13 H 1.086771 1.748802 0.000000 14 H 1.078337 1.730917 1.746000 0.000000 15 C 4.576784 4.884808 5.154077 5.157330 0.000000 16 H 4.698478 4.770375 5.388621 5.302945 1.083671 17 H 4.306937 4.740945 4.981200 4.678964 1.084456 18 H 5.620654 5.961942 6.141320 6.184567 1.086087 19 O 4.271681 4.941447 4.370589 4.903900 2.378341 20 O 4.376542 5.086394 4.169383 5.074397 3.498386 21 O 3.176455 2.904284 3.608663 4.127726 3.048800 22 O 3.704035 3.196373 3.837573 4.726393 4.450732 23 H 4.546885 4.102935 4.650814 5.582138 4.519709 16 17 18 19 20 16 H 0.000000 17 H 1.748276 0.000000 18 H 1.752840 1.750139 0.000000 19 O 3.334858 2.573697 2.704666 0.000000 20 O 4.356966 3.738937 3.832675 1.214851 0.000000 21 O 2.712752 3.558473 3.971627 3.695453 4.065159 22 O 4.106011 5.016523 5.291959 4.733151 4.780084 23 H 4.144164 5.250894 5.216715 4.870234 4.915093 21 22 23 21 O 0.000000 22 O 1.479627 0.000000 23 H 1.890405 0.928707 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.454652 1.460117 -1.448823 2 6 0 -1.650860 1.408253 -0.378453 3 1 0 -1.241448 2.293197 0.084456 4 1 0 -2.722725 1.431161 -0.241337 5 6 0 -1.041645 0.145047 0.262904 6 6 0 0.444836 -0.019420 -0.097382 7 1 0 0.511393 -0.017562 -1.174280 8 6 0 1.077816 -1.313850 0.451206 9 1 0 0.416993 -2.139077 0.191751 10 1 0 1.102853 -1.252785 1.537410 11 6 0 2.506781 -1.611131 -0.082993 12 1 0 3.195562 -0.816687 0.154049 13 1 0 2.504243 -1.737163 -1.162428 14 1 0 2.911406 -2.513097 0.347757 15 6 0 -1.325779 0.050672 1.786994 16 1 0 -0.739022 0.788075 2.322058 17 1 0 -1.080468 -0.922098 2.198802 18 1 0 -2.373243 0.241055 2.001841 19 8 0 -1.720881 -1.036036 -0.291339 20 8 0 -1.605564 -1.120088 -1.497781 21 8 0 1.130393 1.210229 0.402136 22 8 0 1.892510 2.007012 -0.584582 23 1 0 1.330549 2.738500 -0.692376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4720511 1.0393100 0.8308319 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 607.6670215730 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 607.6512347101 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.012994 0.006687 0.000198 Ang= -1.67 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) = -537.159743675 A.U. after 17 cycles NFock= 17 Conv=0.50D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, 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 0.002034313 -0.002937471 0.001064589 2 6 0.005188277 -0.009943260 0.002254634 3 1 0.003715133 0.003782423 0.003700069 4 1 -0.005739522 -0.001811282 0.002692554 5 6 -0.002622226 0.014038586 0.017878605 6 6 0.019248188 0.017794100 -0.000940411 7 1 0.001959122 0.000894152 -0.007623981 8 6 0.015097443 0.009774134 -0.004424478 9 1 -0.000927345 -0.000046219 -0.000340053 10 1 0.000863352 -0.000163594 0.001789495 11 6 -0.017242290 0.006610446 -0.000605721 12 1 0.002642543 0.008101262 0.000995342 13 1 -0.001410660 0.000049433 -0.002600890 14 1 -0.000754115 -0.006699874 0.004875534 15 6 0.001240878 0.002766082 -0.014283792 16 1 0.002806246 0.003414890 -0.000948601 17 1 0.001482692 -0.003887552 -0.002678100 18 1 -0.002610589 0.000543596 -0.002598107 19 8 -0.010539501 0.017735593 0.094359450 20 8 0.004020900 -0.023439842 -0.102964570 21 8 0.002050485 -0.007141247 -0.004861926 22 8 0.005454019 -0.057486808 0.020509710 23 1 -0.025957344 0.028052453 -0.005249353 ------------------------------------------------------------------- Cartesian Forces: Max 0.102964570 RMS 0.020300725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105439632 RMS 0.013231278 Search for a local minimum. Step number 14 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 8 12 11 14 13 ITU= 0 0 0 0 -1 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97600. Iteration 1 RMS(Cart)= 0.10421986 RMS(Int)= 0.00364857 Iteration 2 RMS(Cart)= 0.00400707 RMS(Int)= 0.00000889 Iteration 3 RMS(Cart)= 0.00001447 RMS(Int)= 0.00000244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05874 -0.00054 -0.00068 0.00000 -0.00068 2.05807 R2 2.03970 0.00594 0.01716 0.00000 0.01716 2.05686 R3 2.04250 0.00597 0.01685 0.00000 0.01685 2.05934 R4 2.91421 -0.01530 -0.04260 0.00000 -0.04260 2.87160 R5 2.90704 0.00067 0.01108 0.00000 0.01108 2.91812 R6 2.93516 -0.02056 -0.06727 0.00000 -0.06727 2.86789 R7 2.77957 0.01030 0.00316 0.00000 0.00316 2.78273 R8 2.03893 0.00758 0.02180 0.00000 0.02180 2.06073 R9 2.91359 -0.01497 -0.03808 0.00000 -0.03808 2.87551 R10 2.82294 -0.03721 -0.11745 0.00000 -0.11745 2.70549 R11 2.05711 0.00066 0.00571 0.00000 0.00571 2.06283 R12 2.05641 0.00177 0.00716 0.00000 0.00716 2.06357 R13 2.93710 -0.01809 -0.05796 0.00000 -0.05796 2.87914 R14 2.03683 0.00792 0.02248 0.00000 0.02248 2.05931 R15 2.05370 0.00255 0.00856 0.00000 0.00856 2.06226 R16 2.03776 0.00738 0.02155 0.00000 0.02155 2.05931 R17 2.04784 0.00363 0.01067 0.00000 0.01067 2.05851 R18 2.04933 0.00240 0.00815 0.00000 0.00815 2.05747 R19 2.05241 0.00213 0.00638 0.00000 0.00638 2.05879 R20 2.29574 0.10544 0.16124 0.00000 0.16124 2.45698 R21 2.79609 -0.03513 -0.10790 0.00000 -0.10790 2.68819 R22 1.75500 0.03837 0.06672 0.00000 0.06672 1.82172 A1 1.89022 0.00313 0.01884 0.00000 0.01885 1.90907 A2 1.87783 0.00356 0.01727 0.00000 0.01727 1.89510 A3 1.95677 -0.00402 -0.02072 0.00000 -0.02072 1.93605 A4 1.88008 0.00252 0.01383 0.00000 0.01383 1.89391 A5 1.92131 -0.00222 -0.01225 0.00000 -0.01225 1.90905 A6 1.93517 -0.00248 -0.01507 0.00000 -0.01506 1.92011 A7 1.95185 0.00024 -0.00974 0.00000 -0.00974 1.94212 A8 1.96665 -0.00132 -0.01290 0.00000 -0.01290 1.95375 A9 1.89505 -0.00127 0.00400 0.00000 0.00400 1.89905 A10 1.98240 -0.00028 -0.00258 0.00000 -0.00258 1.97983 A11 1.84639 0.00242 0.02485 0.00000 0.02484 1.87124 A12 1.80954 0.00043 0.00006 0.00000 0.00006 1.80959 A13 1.86835 -0.00222 -0.00015 0.00000 -0.00014 1.86821 A14 1.98573 0.00846 0.02551 0.00000 0.02551 2.01124 A15 1.85161 0.00099 0.00706 0.00000 0.00705 1.85866 A16 1.90843 0.00074 0.00865 0.00000 0.00865 1.91708 A17 1.87971 0.00238 0.00539 0.00000 0.00539 1.88510 A18 1.96459 -0.01023 -0.04582 0.00000 -0.04582 1.91877 A19 1.87803 0.00206 0.01904 0.00000 0.01903 1.89706 A20 1.89388 0.00356 0.00668 0.00000 0.00669 1.90056 A21 1.99955 -0.00907 -0.04478 0.00000 -0.04478 1.95477 A22 1.86963 -0.00124 0.00082 0.00000 0.00082 1.87046 A23 1.90837 0.00315 0.01585 0.00000 0.01584 1.92422 A24 1.90991 0.00195 0.00473 0.00000 0.00474 1.91465 A25 1.95084 -0.00292 -0.01476 0.00000 -0.01476 1.93608 A26 1.94058 -0.00075 -0.00249 0.00000 -0.00249 1.93809 A27 1.94731 -0.00406 -0.01399 0.00000 -0.01399 1.93331 A28 1.88116 0.00172 0.00043 0.00000 0.00043 1.88159 A29 1.86385 0.00411 0.02398 0.00000 0.02398 1.88783 A30 1.87616 0.00244 0.00877 0.00000 0.00877 1.88492 A31 1.92207 -0.00204 -0.01369 0.00000 -0.01369 1.90838 A32 1.96680 -0.00483 -0.02635 0.00000 -0.02635 1.94046 A33 1.93894 -0.00277 -0.01170 0.00000 -0.01170 1.92724 A34 1.87592 0.00374 0.02026 0.00000 0.02026 1.89618 A35 1.88099 0.00272 0.01631 0.00000 0.01631 1.89730 A36 1.87579 0.00381 0.01771 0.00000 0.01771 1.89350 A37 1.96700 0.01599 0.00981 0.00000 0.00981 1.97681 A38 2.04503 -0.04516 -0.12650 0.00000 -0.12650 1.91853 A39 1.76183 -0.00682 0.01338 0.00000 0.01338 1.77521 D1 0.89334 0.00108 0.02053 0.00000 0.02054 0.91387 D2 -3.13162 -0.00024 -0.00197 0.00000 -0.00197 -3.13359 D3 -1.13743 -0.00123 -0.00664 0.00000 -0.00664 -1.14408 D4 -1.21202 0.00132 0.01856 0.00000 0.01857 -1.19345 D5 1.04621 0.00000 -0.00394 0.00000 -0.00394 1.04227 D6 3.04039 -0.00099 -0.00861 0.00000 -0.00861 3.03178 D7 2.99252 0.00117 0.01849 0.00000 0.01849 3.01101 D8 -1.03244 -0.00015 -0.00402 0.00000 -0.00402 -1.03645 D9 0.96175 -0.00114 -0.00869 0.00000 -0.00869 0.95306 D10 -0.97071 -0.00005 -0.02172 0.00000 -0.02172 -0.99243 D11 -3.08099 -0.00468 -0.04900 0.00000 -0.04900 -3.12999 D12 1.03288 0.00211 -0.01226 0.00000 -0.01226 1.02062 D13 3.06252 0.00182 0.00663 0.00000 0.00663 3.06915 D14 0.95224 -0.00281 -0.02065 0.00000 -0.02065 0.93159 D15 -1.21708 0.00399 0.01608 0.00000 0.01608 -1.20099 D16 1.08935 0.00001 -0.00710 0.00000 -0.00710 1.08225 D17 -1.02092 -0.00462 -0.03438 0.00000 -0.03438 -1.05530 D18 3.09294 0.00217 0.00236 0.00000 0.00236 3.09530 D19 -1.25285 -0.00032 0.01328 0.00000 0.01328 -1.23957 D20 2.93593 -0.00045 0.01404 0.00000 0.01404 2.94997 D21 0.82981 -0.00002 0.01743 0.00000 0.01743 0.84724 D22 0.98955 -0.00141 -0.01360 0.00000 -0.01360 0.97595 D23 -1.10486 -0.00154 -0.01284 0.00000 -0.01284 -1.11770 D24 3.07221 -0.00111 -0.00945 0.00000 -0.00945 3.06276 D25 2.98481 0.00158 0.01475 0.00000 0.01475 2.99956 D26 0.89041 0.00145 0.01551 0.00000 0.01551 0.90591 D27 -1.21571 0.00188 0.01890 0.00000 0.01890 -1.19681 D28 1.04116 0.00017 -0.03734 0.00000 -0.03734 1.00381 D29 -1.05646 -0.00079 -0.04200 0.00000 -0.04200 -1.09846 D30 3.13610 -0.00174 -0.05034 0.00000 -0.05034 3.08576 D31 0.85618 0.00169 0.02202 0.00000 0.02201 0.87819 D32 -1.16127 0.00025 0.00728 0.00000 0.00728 -1.15399 D33 2.98215 0.00129 0.02637 0.00000 0.02637 3.00852 D34 -1.23152 -0.00153 -0.00148 0.00000 -0.00148 -1.23299 D35 3.03421 -0.00297 -0.01621 0.00000 -0.01621 3.01801 D36 0.89445 -0.00193 0.00288 0.00000 0.00288 0.89733 D37 2.96328 0.00153 0.01489 0.00000 0.01489 2.97817 D38 0.94583 0.00009 0.00015 0.00000 0.00016 0.94598 D39 -1.19394 0.00113 0.01924 0.00000 0.01924 -1.17469 D40 -2.15264 0.00171 -0.09430 0.00000 -0.09430 -2.24694 D41 -0.15682 0.00073 -0.08851 0.00000 -0.08851 -0.24533 D42 1.94814 -0.00306 -0.10189 0.00000 -0.10189 1.84625 D43 1.03329 0.00003 -0.01968 0.00000 -0.01968 1.01361 D44 -1.06985 0.00036 -0.00859 0.00000 -0.00859 -1.07844 D45 3.11897 0.00051 -0.00863 0.00000 -0.00863 3.11034 D46 -3.14058 -0.00115 -0.01427 0.00000 -0.01427 3.12833 D47 1.03947 -0.00082 -0.00318 0.00000 -0.00318 1.03628 D48 -1.05489 -0.00067 -0.00323 0.00000 -0.00322 -1.05812 D49 -1.09777 0.00029 -0.00118 0.00000 -0.00118 -1.09895 D50 3.08227 0.00061 0.00991 0.00000 0.00991 3.09219 D51 0.98791 0.00077 0.00987 0.00000 0.00987 0.99778 D52 1.85526 -0.00161 -0.01217 0.00000 -0.01217 1.84309 Item Value Threshold Converged? Maximum Force 0.105440 0.000450 NO RMS Force 0.013231 0.000300 NO Maximum Displacement 0.568822 0.001800 NO RMS Displacement 0.104384 0.001200 NO Predicted change in Energy=-1.147340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.404754 1.350254 -1.534118 2 6 0 -1.600132 1.413026 -0.464546 3 1 0 -1.141888 2.316315 -0.066056 4 1 0 -2.677290 1.474947 -0.311358 5 6 0 -1.040380 0.201132 0.261497 6 6 0 0.447674 -0.022045 -0.085556 7 1 0 0.511553 -0.121438 -1.169628 8 6 0 1.096203 -1.225589 0.582520 9 1 0 0.462361 -2.099420 0.420483 10 1 0 1.137275 -1.052479 1.659926 11 6 0 2.499803 -1.486281 0.050325 12 1 0 3.138761 -0.615374 0.194488 13 1 0 2.478545 -1.711561 -1.017261 14 1 0 2.956957 -2.331773 0.563830 15 6 0 -1.309915 0.259642 1.753843 16 1 0 -0.689572 1.034612 2.202403 17 1 0 -1.080000 -0.690771 2.232664 18 1 0 -2.356370 0.497155 1.942135 19 8 0 -1.774900 -0.996949 -0.178402 20 8 0 -1.722317 -1.188556 -1.463308 21 8 0 1.136740 1.175234 0.290509 22 8 0 1.928714 1.640294 -0.795808 23 1 0 1.415781 2.396856 -1.102128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089081 0.000000 3 H 1.776958 1.088445 0.000000 4 H 1.769192 1.089758 1.767918 0.000000 5 C 2.162748 1.519587 2.142800 2.151800 0.000000 6 C 2.722687 2.529143 2.827545 3.472372 1.544201 7 H 2.443555 2.703873 3.145533 3.667941 2.135571 8 C 4.167723 3.915209 4.239669 4.725587 2.589127 9 H 4.382560 4.168265 4.723246 4.813430 2.752463 10 H 4.736766 4.252703 4.418412 4.982444 2.875644 11 C 5.079562 5.047825 5.266421 5.975114 3.927449 12 H 5.243596 5.196714 5.194867 6.200950 4.258685 13 H 4.972108 5.167605 5.498737 6.102030 4.204337 14 H 6.081384 5.987331 6.229126 6.855787 4.741911 15 C 3.465418 2.517095 2.751394 2.758938 1.517620 16 H 3.817421 2.843401 2.644477 3.234798 2.141232 17 H 4.296498 3.459977 3.785566 3.703204 2.163923 18 H 3.703739 2.683808 2.969367 2.477357 2.154995 19 O 2.735752 2.433187 3.375062 2.634816 1.472558 20 O 2.559573 2.789387 3.817503 3.055030 2.317589 21 O 3.133542 2.849056 2.573198 3.872842 2.385282 22 O 3.426549 3.551639 3.227714 4.634362 3.464766 23 H 3.039311 3.235763 2.760725 4.269481 3.565586 6 7 8 9 10 6 C 0.000000 7 H 1.090491 0.000000 8 C 1.521656 2.151973 0.000000 9 H 2.138172 2.538363 1.091601 0.000000 10 H 2.141040 3.043803 1.091997 1.757218 0.000000 11 C 2.524616 2.702632 1.523576 2.159659 2.153017 12 H 2.769913 3.001168 2.166789 3.068645 2.518833 13 H 2.801246 2.533923 2.169409 2.506499 3.066060 14 H 3.471750 3.724306 2.164809 2.509491 2.479771 15 C 2.559659 3.465494 3.060607 3.237899 2.778348 16 H 2.764888 3.761614 3.304773 3.784752 2.826234 17 H 2.855718 3.799049 2.782960 2.765352 2.318441 18 H 3.499108 4.276763 4.091046 4.123454 3.832305 19 O 2.428763 2.641385 2.979012 2.565043 3.444313 20 O 2.822730 2.493023 3.482935 3.025088 4.236787 21 O 1.431682 2.050418 2.418857 3.345899 2.614959 22 O 2.336945 2.291678 3.287271 4.197025 3.729347 23 H 2.796736 2.676563 4.007777 4.841886 4.427688 11 12 13 14 15 11 C 0.000000 12 H 1.089738 0.000000 13 H 1.091303 1.762341 0.000000 14 H 1.089740 1.765075 1.764479 0.000000 15 C 4.523734 4.794576 5.090883 5.132033 0.000000 16 H 4.599832 4.627128 5.286271 5.226341 1.089316 17 H 4.267368 4.685914 4.926182 4.666360 1.088768 18 H 5.576323 5.872687 6.083819 6.175273 1.089465 19 O 4.308694 4.942541 4.393876 4.972236 2.351341 20 O 4.495111 5.167872 4.256728 5.226073 3.552100 21 O 2.999882 2.687673 3.441553 3.960681 2.994291 22 O 3.289005 2.744620 3.403864 4.322408 4.346911 23 H 4.193090 3.704511 4.244498 5.245052 4.489284 16 17 18 19 20 16 H 0.000000 17 H 1.769264 0.000000 18 H 1.770541 1.767681 0.000000 19 O 3.312613 2.527819 2.658407 0.000000 20 O 4.409815 3.784253 3.852360 1.300177 0.000000 21 O 2.647741 3.488249 3.922943 3.662773 4.103362 22 O 4.026356 4.863935 5.212009 4.588355 4.666688 23 H 4.148270 5.184901 5.206296 4.748855 4.778419 21 22 23 21 O 0.000000 22 O 1.422528 0.000000 23 H 1.873409 0.964011 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.443283 1.422999 -1.415830 2 6 0 -1.634318 1.400022 -0.343881 3 1 0 -1.195828 2.281568 0.120140 4 1 0 -2.711810 1.423847 -0.182591 5 6 0 -1.041591 0.150804 0.286417 6 6 0 0.449508 -0.009083 -0.081849 7 1 0 0.509888 -0.024731 -1.170555 8 6 0 1.130471 -1.243430 0.490962 9 1 0 0.517008 -2.117761 0.265572 10 1 0 1.173196 -1.151229 1.578220 11 6 0 2.537042 -1.428796 -0.064450 12 1 0 3.155594 -0.555904 0.142878 13 1 0 2.515435 -1.573260 -1.145933 14 1 0 3.017220 -2.299224 0.381999 15 6 0 -1.304365 0.089837 1.779870 16 1 0 -0.700461 0.843650 2.283531 17 1 0 -1.049016 -0.888118 2.184613 18 1 0 -2.355206 0.286800 1.989332 19 8 0 -1.749391 -1.028230 -0.240200 20 8 0 -1.699169 -1.120910 -1.536097 21 8 0 1.111542 1.172862 0.381219 22 8 0 1.886177 1.737854 -0.669643 23 1 0 1.353504 2.502624 -0.916028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5952612 1.0192962 0.8629395 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 613.7560275283 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 613.7398613863 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.58D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000470 0.000182 -0.000009 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.012525 -0.006505 -0.000208 Ang= 1.62 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.180321518 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000065321 0.000063271 0.000387916 2 6 -0.000263624 -0.000676270 -0.000155221 3 1 -0.000098264 -0.000151645 -0.000083299 4 1 0.000280085 0.000058883 0.000066632 5 6 0.000604702 0.001370518 0.000575257 6 6 -0.000159403 0.000045311 -0.000237892 7 1 0.000254720 0.000182845 0.000244203 8 6 0.000362003 0.000667932 -0.000092221 9 1 0.000094028 0.000285710 0.000097266 10 1 -0.000062466 0.000003095 -0.000316418 11 6 -0.000033767 -0.000123731 -0.000078765 12 1 -0.000146618 -0.000304990 0.000099953 13 1 -0.000120027 0.000038122 0.000315492 14 1 -0.000132607 0.000181310 -0.000138309 15 6 0.000012574 -0.000269340 -0.000267218 16 1 -0.000198657 -0.000153531 -0.000075841 17 1 -0.000011694 0.000304777 -0.000101300 18 1 0.000262814 -0.000068916 -0.000110774 19 8 -0.000202787 -0.000352535 -0.001380640 20 8 -0.000147936 -0.000075196 0.000952415 21 8 0.000148938 -0.000672149 0.000459247 22 8 -0.000745727 0.000406536 -0.000575840 23 1 0.000238392 -0.000760008 0.000415359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380640 RMS 0.000394300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001293213 RMS 0.000285792 Search for a local minimum. Step number 15 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 8 12 11 14 13 15 ITU= 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00187 0.00000 0.00128 0.00360 0.00371 Eigenvalues --- 0.00436 0.00440 0.00998 0.03211 0.03738 Eigenvalues --- 0.03936 0.04877 0.05062 0.05456 0.05525 Eigenvalues --- 0.05605 0.05649 0.05767 0.05789 0.06200 Eigenvalues --- 0.07809 0.08189 0.09024 0.12100 0.13649 Eigenvalues --- 0.15764 0.15964 0.15986 0.15997 0.16000 Eigenvalues --- 0.16002 0.16032 0.16094 0.16193 0.16760 Eigenvalues --- 0.17166 0.18783 0.19715 0.22713 0.26126 Eigenvalues --- 0.26617 0.28786 0.29512 0.29712 0.30632 Eigenvalues --- 0.31433 0.34012 0.34030 0.34095 0.34122 Eigenvalues --- 0.34212 0.34223 0.34284 0.34295 0.34337 Eigenvalues --- 0.34411 0.34557 0.36659 0.38863 0.47958 Eigenvalues --- 0.53116 0.54777 1.14986 RFO step: Lambda=-1.97476591D-03 EMin=-1.86899449D-03 I= 1 Eig= -1.87D-03 Dot1= 1.54D-04 I= 1 Stepn= 3.45D-01 RXN= 3.45D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.54D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.45D-01 in eigenvector direction(s). Step.Grad= 7.46D-06. Quartic linear search produced a step of -0.01562. Iteration 1 RMS(Cart)= 0.07502499 RMS(Int)= 0.00199212 Iteration 2 RMS(Cart)= 0.00297017 RMS(Int)= 0.00002333 Iteration 3 RMS(Cart)= 0.00000534 RMS(Int)= 0.00002322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05807 -0.00037 0.00000 0.00178 0.00178 2.05985 R2 2.05686 -0.00020 0.00001 0.00174 0.00174 2.05861 R3 2.05934 -0.00026 0.00001 0.00006 0.00007 2.05941 R4 2.87160 -0.00066 -0.00002 -0.00578 -0.00580 2.86580 R5 2.91812 -0.00033 0.00000 -0.00305 -0.00304 2.91507 R6 2.86789 -0.00056 -0.00003 -0.00758 -0.00760 2.86028 R7 2.78273 0.00065 0.00000 -0.00180 -0.00180 2.78094 R8 2.06073 -0.00024 0.00001 0.00169 0.00170 2.06243 R9 2.87551 -0.00066 -0.00001 -0.00822 -0.00823 2.86728 R10 2.70549 -0.00095 -0.00005 -0.00222 -0.00226 2.70323 R11 2.06283 -0.00030 0.00000 0.00194 0.00195 2.06477 R12 2.06357 -0.00031 0.00000 0.00053 0.00053 2.06410 R13 2.87914 -0.00043 -0.00002 -0.00526 -0.00528 2.87386 R14 2.05931 -0.00032 0.00001 0.00084 0.00084 2.06015 R15 2.06226 -0.00031 0.00000 0.00066 0.00066 2.06293 R16 2.05931 -0.00026 0.00001 0.00039 0.00040 2.05971 R17 2.05851 -0.00025 0.00000 0.00080 0.00080 2.05931 R18 2.05747 -0.00031 0.00000 -0.00020 -0.00020 2.05727 R19 2.05879 -0.00029 0.00000 0.00083 0.00084 2.05963 R20 2.45698 -0.00094 0.00006 0.00037 0.00043 2.45741 R21 2.68819 -0.00028 -0.00004 -0.00757 -0.00761 2.68058 R22 1.82172 -0.00086 0.00003 0.00504 0.00506 1.82678 A1 1.90907 -0.00003 0.00001 0.00138 0.00140 1.91046 A2 1.89510 0.00009 0.00001 0.00092 0.00091 1.89601 A3 1.93605 -0.00003 -0.00001 -0.00469 -0.00470 1.93134 A4 1.89391 -0.00005 0.00001 0.00089 0.00090 1.89481 A5 1.90905 0.00000 0.00000 0.00492 0.00492 1.91398 A6 1.92011 0.00002 -0.00001 -0.00333 -0.00334 1.91677 A7 1.94212 0.00015 0.00000 0.00101 0.00094 1.94306 A8 1.95375 0.00001 0.00000 0.00438 0.00433 1.95808 A9 1.89905 -0.00013 0.00000 -0.00817 -0.00816 1.89089 A10 1.97983 -0.00002 0.00000 0.00848 0.00846 1.98828 A11 1.87124 -0.00004 0.00001 -0.00240 -0.00238 1.86886 A12 1.80959 0.00000 0.00000 -0.00494 -0.00492 1.80467 A13 1.86821 -0.00002 0.00000 -0.00602 -0.00616 1.86204 A14 2.01124 -0.00018 0.00001 -0.01043 -0.01045 2.00079 A15 1.85866 0.00029 0.00000 0.01328 0.01328 1.87193 A16 1.91708 0.00018 0.00000 -0.00442 -0.00450 1.91258 A17 1.88510 -0.00009 0.00000 0.01316 0.01317 1.89827 A18 1.91877 -0.00017 -0.00002 -0.00360 -0.00356 1.91521 A19 1.89706 -0.00025 0.00001 -0.00770 -0.00769 1.88937 A20 1.90056 -0.00019 0.00000 0.00364 0.00362 1.90419 A21 1.95477 0.00057 -0.00002 0.00040 0.00036 1.95513 A22 1.87046 0.00007 0.00000 -0.00176 -0.00175 1.86871 A23 1.92422 -0.00018 0.00001 -0.00123 -0.00124 1.92298 A24 1.91465 -0.00005 0.00000 0.00650 0.00649 1.92113 A25 1.93608 0.00004 -0.00001 0.00235 0.00234 1.93842 A26 1.93809 -0.00016 0.00000 0.00070 0.00069 1.93879 A27 1.93331 -0.00001 -0.00001 -0.00600 -0.00601 1.92731 A28 1.88159 0.00012 0.00000 0.00331 0.00330 1.88489 A29 1.88783 -0.00003 0.00001 -0.00083 -0.00082 1.88701 A30 1.88492 0.00005 0.00000 0.00063 0.00063 1.88555 A31 1.90838 0.00006 -0.00001 -0.00442 -0.00442 1.90396 A32 1.94046 0.00006 -0.00001 -0.00034 -0.00035 1.94010 A33 1.92724 -0.00011 0.00000 0.00031 0.00030 1.92755 A34 1.89618 -0.00004 0.00001 0.00252 0.00253 1.89871 A35 1.89730 0.00000 0.00001 0.00056 0.00056 1.89786 A36 1.89350 0.00003 0.00001 0.00148 0.00148 1.89498 A37 1.97681 0.00059 0.00000 -0.01664 -0.01664 1.96017 A38 1.91853 -0.00129 -0.00005 0.00734 0.00729 1.92582 A39 1.77521 -0.00048 0.00001 0.01086 0.01086 1.78608 D1 0.91387 -0.00011 0.00001 -0.00630 -0.00630 0.90758 D2 -3.13359 0.00000 0.00000 0.00951 0.00951 -3.12408 D3 -1.14408 -0.00006 0.00000 0.00111 0.00110 -1.14298 D4 -1.19345 -0.00005 0.00001 -0.00826 -0.00825 -1.20170 D5 1.04227 0.00006 0.00000 0.00756 0.00756 1.04982 D6 3.03178 -0.00001 0.00000 -0.00084 -0.00085 3.03093 D7 3.01101 0.00000 0.00001 -0.01035 -0.01033 3.00068 D8 -1.03645 0.00010 0.00000 0.00547 0.00547 -1.03098 D9 0.95306 0.00004 0.00000 -0.00293 -0.00293 0.95013 D10 -0.99243 0.00011 -0.00001 0.06744 0.06747 -0.92496 D11 -3.12999 0.00001 -0.00002 0.08459 0.08454 -3.04545 D12 1.02062 0.00014 0.00000 0.08607 0.08608 1.10670 D13 3.06915 -0.00001 0.00000 0.05367 0.05369 3.12284 D14 0.93159 -0.00012 -0.00001 0.07082 0.07077 1.00236 D15 -1.20099 0.00001 0.00001 0.07230 0.07231 -1.12868 D16 1.08225 0.00002 0.00000 0.05662 0.05665 1.13890 D17 -1.05530 -0.00008 -0.00001 0.07377 0.07372 -0.98158 D18 3.09530 0.00004 0.00000 0.07525 0.07526 -3.11262 D19 -1.23957 -0.00007 0.00001 -0.00294 -0.00295 -1.24252 D20 2.94997 -0.00009 0.00001 -0.00299 -0.00300 2.94696 D21 0.84724 -0.00010 0.00001 -0.00483 -0.00484 0.84240 D22 0.97595 0.00013 -0.00001 0.00918 0.00920 0.98514 D23 -1.11770 0.00011 0.00000 0.00913 0.00915 -1.10855 D24 3.06276 0.00010 0.00000 0.00729 0.00731 3.07007 D25 2.99956 0.00007 0.00001 0.00745 0.00745 3.00701 D26 0.90591 0.00005 0.00001 0.00739 0.00740 0.91331 D27 -1.19681 0.00004 0.00001 0.00555 0.00556 -1.19125 D28 1.00381 0.00006 -0.00001 -0.05717 -0.05719 0.94662 D29 -1.09846 -0.00002 -0.00002 -0.05242 -0.05244 -1.15089 D30 3.08576 0.00002 -0.00002 -0.05854 -0.05855 3.02721 D31 0.87819 -0.00015 0.00001 -0.05609 -0.05608 0.82211 D32 -1.15399 0.00000 0.00000 -0.05175 -0.05175 -1.20574 D33 3.00852 -0.00018 0.00001 -0.06268 -0.06267 2.94585 D34 -1.23299 -0.00014 0.00000 -0.03748 -0.03750 -1.27049 D35 3.01801 0.00001 -0.00001 -0.03315 -0.03316 2.98485 D36 0.89733 -0.00017 0.00000 -0.04408 -0.04408 0.85325 D37 2.97817 -0.00004 0.00001 -0.04872 -0.04872 2.92945 D38 0.94598 0.00011 0.00000 -0.04439 -0.04438 0.90160 D39 -1.17469 -0.00006 0.00001 -0.05532 -0.05530 -1.22999 D40 -2.24694 0.00027 -0.00004 0.09996 0.09987 -2.14708 D41 -0.24533 0.00035 -0.00003 0.10583 0.10587 -0.13946 D42 1.84625 0.00041 -0.00004 0.10633 0.10628 1.95253 D43 1.01361 0.00011 -0.00001 0.03396 0.03396 1.04756 D44 -1.07844 0.00004 0.00000 0.02777 0.02777 -1.05067 D45 3.11034 0.00009 0.00000 0.03049 0.03049 3.14083 D46 3.12833 0.00006 -0.00001 0.02358 0.02357 -3.13128 D47 1.03628 -0.00001 0.00000 0.01738 0.01738 1.05367 D48 -1.05812 0.00004 0.00000 0.02010 0.02010 -1.03802 D49 -1.09895 0.00001 0.00000 0.02463 0.02462 -1.07433 D50 3.09219 -0.00006 0.00000 0.01844 0.01843 3.11062 D51 0.99778 -0.00001 0.00000 0.02116 0.02115 1.01894 D52 1.84309 -0.00013 0.00000 0.02356 0.02355 1.86664 Item Value Threshold Converged? Maximum Force 0.001293 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.329211 0.001800 NO RMS Displacement 0.075951 0.001200 NO Predicted change in Energy=-2.653611D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.389256 1.254162 -1.575957 2 6 0 -1.596406 1.365007 -0.511552 3 1 0 -1.166709 2.299859 -0.153597 4 1 0 -2.676188 1.402438 -0.369010 5 6 0 -1.014387 0.203384 0.270568 6 6 0 0.477243 -0.005889 -0.062345 7 1 0 0.547740 -0.085535 -1.148539 8 6 0 1.102692 -1.230494 0.579024 9 1 0 0.432286 -2.078943 0.422396 10 1 0 1.173286 -1.072482 1.657503 11 6 0 2.477608 -1.535376 0.005063 12 1 0 3.161788 -0.701410 0.162870 13 1 0 2.421449 -1.727123 -1.068149 14 1 0 2.902531 -2.417617 0.483687 15 6 0 -1.303348 0.310087 1.752489 16 1 0 -0.707033 1.118673 2.174542 17 1 0 -1.054686 -0.615429 2.268990 18 1 0 -2.357933 0.528546 1.919892 19 8 0 -1.722323 -1.023824 -0.127449 20 8 0 -1.700813 -1.210877 -1.414152 21 8 0 1.175003 1.169623 0.359070 22 8 0 1.879121 1.742484 -0.730972 23 1 0 1.351188 2.527971 -0.927917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090026 0.000000 3 H 1.779359 1.089367 0.000000 4 H 1.770565 1.089792 1.769264 0.000000 5 C 2.157386 1.516518 2.144370 2.146712 0.000000 6 C 2.713405 2.526097 2.833263 3.467211 1.542591 7 H 2.393622 2.665931 3.101507 3.635304 2.130159 8 C 4.126410 3.900143 4.260317 4.702237 2.575495 9 H 4.291972 4.104710 4.697069 4.733809 2.706461 10 H 4.736576 4.279877 4.486461 5.005040 2.887444 11 C 5.023324 5.027595 5.292943 5.944097 3.909963 12 H 5.249741 5.231189 5.276708 6.228245 4.274423 13 H 4.864915 5.100415 5.470637 6.022362 4.162210 14 H 6.011949 5.961475 6.262541 6.814838 4.717766 15 C 3.460811 2.514880 2.758809 2.752940 1.513597 16 H 3.814450 2.840206 2.650798 3.229203 2.134793 17 H 4.288464 3.456444 3.792147 3.695957 2.160039 18 H 3.699435 2.681700 2.975890 2.470637 2.152004 19 O 2.719987 2.422788 3.369905 2.618197 1.471608 20 O 2.489912 2.731440 3.768227 2.978773 2.304255 21 O 3.213550 2.911506 2.650259 3.926318 2.394761 22 O 3.410975 3.502846 3.149779 4.582301 3.426996 23 H 3.090726 3.195960 2.644128 4.218881 3.526474 6 7 8 9 10 6 C 0.000000 7 H 1.091389 0.000000 8 C 1.517300 2.145548 0.000000 9 H 2.129448 2.540638 1.092631 0.000000 10 H 2.140087 3.039612 1.092277 1.757138 0.000000 11 C 2.518995 2.675300 1.520782 2.157076 2.155478 12 H 2.782311 2.988703 2.166331 3.068409 2.515107 13 H 2.784641 2.492401 2.167704 2.510433 3.068493 14 H 3.463612 3.694294 2.158187 2.494107 2.485463 15 C 2.562025 3.463958 3.088599 3.238679 2.837998 16 H 2.769624 3.750658 3.367398 3.820054 2.933272 17 H 2.855428 3.811568 2.808659 2.786192 2.355137 18 H 3.500444 4.270281 4.107077 4.102050 3.886083 19 O 2.424566 2.660112 2.919336 2.461289 3.401906 20 O 2.832544 2.528425 3.439880 2.945600 4.208879 21 O 1.430485 2.059554 2.411259 3.332990 2.590939 22 O 2.338617 2.299694 3.340288 4.245809 3.758596 23 H 2.816637 2.743104 4.056930 4.887882 4.436136 11 12 13 14 15 11 C 0.000000 12 H 1.090185 0.000000 13 H 1.091653 1.765106 0.000000 14 H 1.089949 1.765079 1.765338 0.000000 15 C 4.555751 4.846386 5.097092 5.171040 0.000000 16 H 4.678948 4.725178 5.329259 5.328536 1.089740 17 H 4.295202 4.713999 4.945288 4.700506 1.088663 18 H 5.595427 5.921760 6.071156 6.197988 1.089907 19 O 4.233044 4.903343 4.307017 4.868821 2.342867 20 O 4.424780 5.137260 4.168846 5.123358 3.535381 21 O 3.023098 2.736160 3.461462 3.983488 2.970294 22 O 3.412374 2.901173 3.527886 4.452999 4.283393 23 H 4.318572 3.859662 4.389869 5.371977 4.376089 16 17 18 19 20 16 H 0.000000 17 H 1.771128 0.000000 18 H 1.771600 1.768899 0.000000 19 O 3.304583 2.521000 2.646783 0.000000 20 O 4.392394 3.786498 3.817492 1.300406 0.000000 21 O 2.615454 3.435945 3.915200 3.666389 4.132967 22 O 3.939460 4.813185 5.143283 4.581168 4.690949 23 H 3.980911 5.088164 5.085794 4.764711 4.850786 21 22 23 21 O 0.000000 22 O 1.418500 0.000000 23 H 1.879491 0.966691 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.433879 1.278549 -1.525873 2 6 0 -1.634434 1.344662 -0.456498 3 1 0 -1.220709 2.273841 -0.066397 4 1 0 -2.713537 1.354584 -0.304566 5 6 0 -1.022712 0.166329 0.276410 6 6 0 0.470033 0.000366 -0.075378 7 1 0 0.533159 -0.036543 -1.164314 8 6 0 1.125281 -1.234661 0.514161 9 1 0 0.470826 -2.090077 0.330327 10 1 0 1.201571 -1.116283 1.597321 11 6 0 2.501277 -1.489382 -0.081264 12 1 0 3.169804 -0.648199 0.103093 13 1 0 2.440141 -1.641368 -1.160555 14 1 0 2.947811 -2.380285 0.360199 15 6 0 -1.301532 0.210787 1.763440 16 1 0 -0.718158 1.014789 2.211533 17 1 0 -1.030033 -0.728390 2.242419 18 1 0 -2.358885 0.401140 1.946926 19 8 0 -1.709052 -1.059099 -0.162784 20 8 0 -1.694393 -1.196706 -1.455806 21 8 0 1.147434 1.173050 0.385303 22 8 0 1.830861 1.801136 -0.687347 23 1 0 1.285613 2.582580 -0.850261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5709799 1.0415619 0.8623363 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.5291705177 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 614.5130038530 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.51D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 0.017840 -0.001611 -0.001116 Ang= 2.06 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) = -537.179915562 A.U. after 16 cycles NFock= 16 Conv=0.55D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000349756 0.000914610 0.001419553 2 6 0.000128007 0.000965750 -0.001183300 3 1 -0.000153047 -0.000343063 0.000135246 4 1 0.000317359 0.000797008 0.000047525 5 6 -0.001606533 0.000684407 0.000565435 6 6 -0.002037153 -0.000364298 -0.000657726 7 1 0.001506344 0.001243739 0.000876142 8 6 -0.000443493 -0.001320377 0.000367841 9 1 0.001328205 0.000581178 0.000498241 10 1 0.000068844 0.000094894 -0.000393611 11 6 0.001294566 -0.000649206 0.000799167 12 1 -0.000350526 -0.000196475 -0.000235033 13 1 -0.000112889 0.000056949 0.000609925 14 1 0.000465975 0.000319209 -0.000480145 15 6 0.001344537 0.001275536 0.001570387 16 1 -0.000510762 -0.000621434 0.000487079 17 1 0.000125081 0.000252177 0.000175723 18 1 0.000589065 -0.000252155 -0.000150194 19 8 0.000033790 0.000953071 -0.004097647 20 8 -0.000943748 -0.003198286 0.000279850 21 8 -0.001133768 -0.000676824 0.001395594 22 8 -0.000616273 0.002817512 -0.003455423 23 1 0.001056174 -0.003333921 0.001425372 ------------------------------------------------------------------- Cartesian Forces: Max 0.004097647 RMS 0.001214714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007921544 RMS 0.001204437 Search for a local minimum. Step number 16 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 8 12 11 14 13 16 15 ITU= 0 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86018. Iteration 1 RMS(Cart)= 0.06590165 RMS(Int)= 0.00149682 Iteration 2 RMS(Cart)= 0.00214136 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000279 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05985 -0.00155 -0.00153 0.00000 -0.00153 2.05832 R2 2.05861 -0.00031 -0.00150 0.00000 -0.00150 2.05711 R3 2.05941 -0.00028 -0.00006 0.00000 -0.00006 2.05935 R4 2.86580 0.00159 0.00499 0.00000 0.00499 2.87079 R5 2.91507 0.00102 0.00262 0.00000 0.00262 2.91769 R6 2.86028 0.00179 0.00654 0.00000 0.00654 2.86682 R7 2.78094 0.00334 0.00155 0.00000 0.00155 2.78248 R8 2.06243 -0.00087 -0.00146 0.00000 -0.00146 2.06097 R9 2.86728 0.00232 0.00708 0.00000 0.00708 2.87436 R10 2.70323 -0.00151 0.00195 0.00000 0.00195 2.70517 R11 2.06477 -0.00134 -0.00167 0.00000 -0.00167 2.06310 R12 2.06410 -0.00037 -0.00046 0.00000 -0.00046 2.06365 R13 2.87386 0.00100 0.00454 0.00000 0.00454 2.87840 R14 2.06015 -0.00041 -0.00073 0.00000 -0.00073 2.05943 R15 2.06293 -0.00060 -0.00057 0.00000 -0.00057 2.06236 R16 2.05971 -0.00029 -0.00034 0.00000 -0.00034 2.05937 R17 2.05931 -0.00055 -0.00069 0.00000 -0.00069 2.05862 R18 2.05727 -0.00010 0.00017 0.00000 0.00017 2.05745 R19 2.05963 -0.00064 -0.00072 0.00000 -0.00072 2.05891 R20 2.45741 0.00017 -0.00037 0.00000 -0.00037 2.45704 R21 2.68058 0.00157 0.00655 0.00000 0.00655 2.68712 R22 1.82678 -0.00358 -0.00436 0.00000 -0.00436 1.82243 A1 1.91046 -0.00029 -0.00120 0.00000 -0.00120 1.90926 A2 1.89601 -0.00045 -0.00078 0.00000 -0.00078 1.89523 A3 1.93134 0.00105 0.00405 0.00000 0.00405 1.93539 A4 1.89481 -0.00040 -0.00077 0.00000 -0.00077 1.89404 A5 1.91398 -0.00072 -0.00424 0.00000 -0.00424 1.90974 A6 1.91677 0.00079 0.00287 0.00000 0.00287 1.91964 A7 1.94306 0.00035 -0.00081 0.00000 -0.00080 1.94225 A8 1.95808 -0.00029 -0.00372 0.00000 -0.00372 1.95436 A9 1.89089 0.00055 0.00702 0.00000 0.00702 1.89791 A10 1.98828 -0.00101 -0.00727 0.00000 -0.00727 1.98101 A11 1.86886 0.00008 0.00205 0.00000 0.00205 1.87090 A12 1.80467 0.00043 0.00423 0.00000 0.00423 1.80890 A13 1.86204 0.00010 0.00530 0.00000 0.00532 1.86736 A14 2.00079 0.00214 0.00899 0.00000 0.00900 2.00978 A15 1.87193 -0.00097 -0.01142 0.00000 -0.01142 1.86051 A16 1.91258 0.00001 0.00387 0.00000 0.00388 1.91646 A17 1.89827 -0.00065 -0.01133 0.00000 -0.01133 1.88694 A18 1.91521 -0.00074 0.00306 0.00000 0.00306 1.91826 A19 1.88937 0.00061 0.00662 0.00000 0.00662 1.89599 A20 1.90419 -0.00039 -0.00312 0.00000 -0.00311 1.90107 A21 1.95513 0.00031 -0.00031 0.00000 -0.00031 1.95483 A22 1.86871 0.00002 0.00150 0.00000 0.00150 1.87021 A23 1.92298 -0.00029 0.00107 0.00000 0.00107 1.92404 A24 1.92113 -0.00027 -0.00558 0.00000 -0.00558 1.91556 A25 1.93842 -0.00021 -0.00201 0.00000 -0.00201 1.93641 A26 1.93879 -0.00039 -0.00060 0.00000 -0.00060 1.93819 A27 1.92731 0.00109 0.00517 0.00000 0.00517 1.93247 A28 1.88489 0.00008 -0.00284 0.00000 -0.00284 1.88205 A29 1.88701 -0.00030 0.00071 0.00000 0.00071 1.88772 A30 1.88555 -0.00030 -0.00054 0.00000 -0.00054 1.88501 A31 1.90396 0.00108 0.00381 0.00000 0.00381 1.90776 A32 1.94010 0.00012 0.00031 0.00000 0.00031 1.94041 A33 1.92755 -0.00028 -0.00026 0.00000 -0.00026 1.92729 A34 1.89871 -0.00061 -0.00218 0.00000 -0.00218 1.89653 A35 1.89786 -0.00029 -0.00048 0.00000 -0.00048 1.89738 A36 1.89498 -0.00004 -0.00128 0.00000 -0.00128 1.89371 A37 1.96017 0.00792 0.01431 0.00000 0.01431 1.97448 A38 1.92582 -0.00335 -0.00627 0.00000 -0.00627 1.91955 A39 1.78608 -0.00216 -0.00934 0.00000 -0.00934 1.77673 D1 0.90758 0.00041 0.00542 0.00000 0.00542 0.91299 D2 -3.12408 -0.00092 -0.00818 0.00000 -0.00818 -3.13226 D3 -1.14298 -0.00023 -0.00095 0.00000 -0.00094 -1.14392 D4 -1.20170 0.00057 0.00709 0.00000 0.00709 -1.19461 D5 1.04982 -0.00075 -0.00650 0.00000 -0.00650 1.04332 D6 3.03093 -0.00007 0.00073 0.00000 0.00073 3.03166 D7 3.00068 0.00102 0.00889 0.00000 0.00888 3.00957 D8 -1.03098 -0.00030 -0.00471 0.00000 -0.00471 -1.03569 D9 0.95013 0.00038 0.00252 0.00000 0.00252 0.95265 D10 -0.92496 -0.00030 -0.05803 0.00000 -0.05804 -0.98300 D11 -3.04545 -0.00173 -0.07272 0.00000 -0.07272 -3.11816 D12 1.10670 -0.00147 -0.07404 0.00000 -0.07405 1.03265 D13 3.12284 0.00065 -0.04619 0.00000 -0.04619 3.07665 D14 1.00236 -0.00078 -0.06087 0.00000 -0.06087 0.94149 D15 -1.12868 -0.00052 -0.06220 0.00000 -0.06220 -1.19088 D16 1.13890 0.00062 -0.04873 0.00000 -0.04873 1.09017 D17 -0.98158 -0.00081 -0.06341 0.00000 -0.06341 -1.04499 D18 -3.11262 -0.00056 -0.06474 0.00000 -0.06474 3.10582 D19 -1.24252 0.00047 0.00254 0.00000 0.00254 -1.23998 D20 2.94696 0.00046 0.00258 0.00000 0.00259 2.94955 D21 0.84240 0.00062 0.00417 0.00000 0.00417 0.84657 D22 0.98514 -0.00016 -0.00791 0.00000 -0.00791 0.97723 D23 -1.10855 -0.00018 -0.00787 0.00000 -0.00787 -1.11642 D24 3.07007 -0.00002 -0.00629 0.00000 -0.00629 3.06378 D25 3.00701 -0.00029 -0.00641 0.00000 -0.00641 3.00060 D26 0.91331 -0.00030 -0.00636 0.00000 -0.00636 0.90695 D27 -1.19125 -0.00015 -0.00478 0.00000 -0.00478 -1.19603 D28 0.94662 0.00088 0.04920 0.00000 0.04920 0.99582 D29 -1.15089 0.00011 0.04510 0.00000 0.04510 -1.10579 D30 3.02721 0.00102 0.05036 0.00000 0.05036 3.07757 D31 0.82211 0.00076 0.04824 0.00000 0.04824 0.87035 D32 -1.20574 0.00061 0.04451 0.00000 0.04451 -1.16123 D33 2.94585 0.00101 0.05391 0.00000 0.05391 2.99975 D34 -1.27049 -0.00082 0.03225 0.00000 0.03226 -1.23824 D35 2.98485 -0.00097 0.02852 0.00000 0.02852 3.01337 D36 0.85325 -0.00057 0.03792 0.00000 0.03792 0.89117 D37 2.92945 0.00043 0.04190 0.00000 0.04190 2.97136 D38 0.90160 0.00027 0.03817 0.00000 0.03817 0.93978 D39 -1.22999 0.00068 0.04757 0.00000 0.04757 -1.18242 D40 -2.14708 0.00119 -0.08590 0.00000 -0.08590 -2.23297 D41 -0.13946 0.00048 -0.09107 0.00000 -0.09107 -0.23053 D42 1.95253 -0.00035 -0.09142 0.00000 -0.09142 1.86111 D43 1.04756 -0.00066 -0.02921 0.00000 -0.02921 1.01835 D44 -1.05067 -0.00036 -0.02389 0.00000 -0.02389 -1.07456 D45 3.14083 -0.00045 -0.02623 0.00000 -0.02623 3.11460 D46 -3.13128 0.00012 -0.02028 0.00000 -0.02028 3.13163 D47 1.05367 0.00042 -0.01495 0.00000 -0.01495 1.03871 D48 -1.03802 0.00033 -0.01729 0.00000 -0.01729 -1.05531 D49 -1.07433 -0.00019 -0.02118 0.00000 -0.02118 -1.09551 D50 3.11062 0.00011 -0.01586 0.00000 -0.01586 3.09477 D51 1.01894 0.00002 -0.01820 0.00000 -0.01819 1.00074 D52 1.86664 -0.00050 -0.02026 0.00000 -0.02026 1.84639 Item Value Threshold Converged? Maximum Force 0.007922 0.000450 NO RMS Force 0.001204 0.000300 NO Maximum Displacement 0.284962 0.001800 NO RMS Displacement 0.065418 0.001200 NO Predicted change in Energy=-1.563245D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.402818 1.337079 -1.540111 2 6 0 -1.599777 1.406500 -0.471105 3 1 0 -1.145523 2.314344 -0.078083 4 1 0 -2.677355 1.464984 -0.319489 5 6 0 -1.036779 0.201407 0.262806 6 6 0 0.451802 -0.019776 -0.082254 7 1 0 0.516666 -0.116330 -1.166650 8 6 0 1.097056 -1.226370 0.582096 9 1 0 0.458026 -2.096704 0.420642 10 1 0 1.142178 -1.055353 1.659713 11 6 0 2.496859 -1.493374 0.044178 12 1 0 3.142212 -0.627475 0.190482 13 1 0 2.470716 -1.714014 -1.024318 14 1 0 2.949623 -2.344194 0.552810 15 6 0 -1.309001 0.266578 1.753816 16 1 0 -0.692008 1.046323 2.198851 17 1 0 -1.076394 -0.680507 2.237868 18 1 0 -2.356643 0.501452 1.939150 19 8 0 -1.767558 -1.000858 -0.171425 20 8 0 -1.719144 -1.191593 -1.456657 21 8 0 1.142116 1.174519 0.300317 22 8 0 1.921985 1.654636 -0.787468 23 1 0 1.406615 2.415958 -1.078712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089213 0.000000 3 H 1.777293 1.088574 0.000000 4 H 1.769385 1.089762 1.768106 0.000000 5 C 2.162000 1.519158 2.143020 2.151089 0.000000 6 C 2.721400 2.528724 2.828354 3.471659 1.543976 7 H 2.436450 2.698542 3.139431 3.663333 2.134828 8 C 4.162259 3.913329 4.242836 4.722544 2.587227 9 H 4.370144 4.159592 4.719899 4.802502 2.746028 10 H 4.737046 4.256692 4.428135 4.985797 2.877264 11 C 5.072367 5.045514 5.270731 5.971316 3.925133 12 H 5.245162 5.202039 5.206833 6.205305 4.261014 13 H 4.957769 5.158737 5.495472 6.091424 4.198576 14 H 6.072547 5.984409 6.234599 6.850812 4.738733 15 C 3.464784 2.516792 2.752440 2.758108 1.517058 16 H 3.817017 2.842962 2.645370 3.234024 2.140332 17 H 4.295385 3.459489 3.786495 3.702199 2.163380 18 H 3.703149 2.683521 2.970290 2.476428 2.154577 19 O 2.733548 2.431734 3.374345 2.632494 1.472425 20 O 2.549747 2.781304 3.810657 3.044457 2.315734 21 O 3.144883 2.857776 2.583734 3.880320 2.386616 22 O 3.423686 3.544639 3.216838 4.626975 3.459657 23 H 3.044631 3.229022 2.743172 4.261406 3.560067 6 7 8 9 10 6 C 0.000000 7 H 1.090617 0.000000 8 C 1.521047 2.151082 0.000000 9 H 2.136954 2.538664 1.091745 0.000000 10 H 2.140909 3.043249 1.092036 1.757206 0.000000 11 C 2.523832 2.698799 1.523185 2.159299 2.153364 12 H 2.771640 2.999428 2.166726 3.068625 2.518304 13 H 2.798917 2.528075 2.169171 2.507047 3.066410 14 H 3.470639 3.720108 2.163884 2.507345 2.480565 15 C 2.559996 3.465372 3.064463 3.238030 2.786510 16 H 2.765557 3.760220 3.313575 3.789884 2.841118 17 H 2.855682 3.800906 2.786294 2.768098 2.323109 18 H 3.499303 4.275928 4.093288 4.120515 3.839724 19 O 2.428175 2.643964 2.970634 2.550421 3.438401 20 O 2.824030 2.497828 3.476881 3.013892 4.232905 21 O 1.431515 2.051700 2.417788 3.344153 2.611568 22 O 2.337182 2.292383 3.294907 4.204195 3.733743 23 H 2.799535 2.685559 4.015055 4.848918 4.429324 11 12 13 14 15 11 C 0.000000 12 H 1.089801 0.000000 13 H 1.091352 1.762729 0.000000 14 H 1.089769 1.765076 1.764600 0.000000 15 C 4.528229 4.801733 5.091860 5.137551 0.000000 16 H 4.611024 4.640731 5.292551 5.240852 1.089375 17 H 4.270968 4.689482 4.928690 4.670770 1.088753 18 H 5.579133 5.879603 6.082255 6.178681 1.089527 19 O 4.298175 4.937230 4.381665 4.957910 2.350154 20 O 4.485338 5.163727 4.244381 5.211894 3.549875 21 O 3.003097 2.694371 3.444337 3.963859 2.990817 22 O 3.306370 2.766473 3.421258 4.340855 4.338674 23 H 4.210984 3.726344 4.265201 5.263249 4.474105 16 17 18 19 20 16 H 0.000000 17 H 1.769525 0.000000 18 H 1.770689 1.767851 0.000000 19 O 3.311490 2.526861 2.656780 0.000000 20 O 4.407495 3.784686 3.847637 1.300209 0.000000 21 O 2.642891 3.480950 3.921748 3.663470 4.107585 22 O 4.015109 4.857554 5.202974 4.587362 4.669760 23 H 4.125838 5.172344 5.189888 4.751124 4.788282 21 22 23 21 O 0.000000 22 O 1.421965 0.000000 23 H 1.874261 0.964386 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.442153 1.403373 -1.431925 2 6 0 -1.634538 1.392778 -0.359889 3 1 0 -1.199586 2.281384 0.094191 4 1 0 -2.712306 1.414638 -0.200134 5 6 0 -1.039034 0.152931 0.285087 6 6 0 0.452342 -0.007745 -0.080758 7 1 0 0.513223 -0.026290 -1.169516 8 6 0 1.129712 -1.242232 0.494389 9 1 0 0.510486 -2.114127 0.274695 10 1 0 1.176988 -1.146319 1.581177 11 6 0 2.532307 -1.437177 -0.066697 12 1 0 3.157872 -0.568490 0.137547 13 1 0 2.505229 -1.582763 -1.147956 14 1 0 3.007950 -2.310541 0.378944 15 6 0 -1.304130 0.106644 1.778086 16 1 0 -0.703163 0.867748 2.274370 17 1 0 -1.046449 -0.866266 2.193332 18 1 0 -2.355941 0.302756 1.983766 19 8 0 -1.743718 -1.033012 -0.229690 20 8 0 -1.698216 -1.131763 -1.525345 21 8 0 1.116462 1.172911 0.382093 22 8 0 1.878505 1.746809 -0.672381 23 1 0 1.343639 2.514150 -0.907218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5917658 1.0223105 0.8628650 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 613.8539847946 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 613.8378163072 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.57D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002508 -0.000190 -0.000184 Ang= 0.29 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.015331 0.001421 0.000931 Ang= -1.77 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.180332307 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005597 0.000167151 0.000530255 2 6 -0.000193057 -0.000451593 -0.000298307 3 1 -0.000093558 -0.000178669 -0.000043936 4 1 0.000290679 0.000165261 0.000067159 5 6 0.000290762 0.001278704 0.000553315 6 6 -0.000427751 -0.000047570 -0.000286660 7 1 0.000424946 0.000333282 0.000333619 8 6 0.000245939 0.000383724 -0.000042029 9 1 0.000247403 0.000329041 0.000150239 10 1 -0.000053814 0.000021442 -0.000321841 11 6 0.000141026 -0.000184954 0.000044735 12 1 -0.000173186 -0.000288486 0.000056736 13 1 -0.000121460 0.000041140 0.000355601 14 1 -0.000046991 0.000205389 -0.000185962 15 6 0.000212726 -0.000066738 -0.000009815 16 1 -0.000242606 -0.000217580 -0.000000256 17 1 0.000013925 0.000291796 -0.000066170 18 1 0.000308155 -0.000094411 -0.000116299 19 8 -0.000133327 -0.000177488 -0.001742742 20 8 -0.000258490 -0.000482279 0.000854357 21 8 -0.000074807 -0.000633935 0.000571289 22 8 -0.000703526 0.000714725 -0.000995891 23 1 0.000341412 -0.001107952 0.000592602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742742 RMS 0.000439085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001567792 RMS 0.000338249 Search for a local minimum. Step number 17 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 8 12 11 14 13 16 15 17 ITU= 0 0 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.36467 -0.00009 0.00000 0.00237 0.00358 Eigenvalues --- 0.00393 0.00442 0.00540 0.00672 0.03082 Eigenvalues --- 0.03750 0.04297 0.04824 0.05044 0.05444 Eigenvalues --- 0.05514 0.05612 0.05682 0.05772 0.05811 Eigenvalues --- 0.06255 0.07333 0.08114 0.08308 0.12047 Eigenvalues --- 0.14560 0.15317 0.15871 0.15986 0.15993 Eigenvalues --- 0.16000 0.16002 0.16034 0.16084 0.16207 Eigenvalues --- 0.16318 0.16785 0.18424 0.21264 0.21896 Eigenvalues --- 0.26078 0.26675 0.28930 0.29541 0.29679 Eigenvalues --- 0.30820 0.31321 0.33986 0.34024 0.34079 Eigenvalues --- 0.34149 0.34192 0.34224 0.34278 0.34290 Eigenvalues --- 0.34345 0.34468 0.34619 0.35176 0.38362 Eigenvalues --- 0.42901 0.46816 0.53328 RFO step: Lambda=-1.36467584D+00 EMin=-1.36466935D+00 I= 1 Eig= -1.36D+00 Dot1= 1.03D-03 I= 1 Stepn= 3.45D-01 RXN= 3.45D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.03D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.45D-01 in eigenvector direction(s). Step.Grad= 3.69D-05. Quartic linear search produced a step of -0.00233. Maximum step size ( 0.138) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09079996 RMS(Int)= 0.00401565 Iteration 2 RMS(Cart)= 0.00572790 RMS(Int)= 0.00017801 Iteration 3 RMS(Cart)= 0.00003459 RMS(Int)= 0.00017709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05832 -0.00053 0.00000 -0.01759 -0.01759 2.04072 R2 2.05711 -0.00020 0.00000 -0.01378 -0.01378 2.04333 R3 2.05935 -0.00027 0.00000 -0.01378 -0.01378 2.04557 R4 2.87079 -0.00036 0.00000 -0.01767 -0.01767 2.85312 R5 2.91769 -0.00022 0.00000 0.01141 0.01141 2.92911 R6 2.86682 -0.00024 0.00000 -0.01748 -0.01748 2.84934 R7 2.78248 0.00100 0.00000 0.07105 0.07105 2.85353 R8 2.06097 -0.00034 0.00000 -0.00492 -0.00492 2.05605 R9 2.87436 -0.00028 0.00000 -0.03292 -0.03291 2.84145 R10 2.70517 -0.00102 0.00000 -0.09761 -0.09761 2.60757 R11 2.06310 -0.00043 0.00000 -0.01582 -0.01582 2.04728 R12 2.06365 -0.00032 0.00000 -0.01045 -0.01045 2.05320 R13 2.87840 -0.00024 0.00000 -0.00884 -0.00884 2.86957 R14 2.05943 -0.00032 0.00000 -0.02029 -0.02029 2.03914 R15 2.06236 -0.00035 0.00000 -0.01678 -0.01678 2.04558 R16 2.05937 -0.00027 0.00000 -0.01146 -0.01146 2.04790 R17 2.05862 -0.00029 0.00000 -0.01692 -0.01692 2.04170 R18 2.05745 -0.00028 0.00000 -0.01284 -0.01284 2.04461 R19 2.05891 -0.00034 0.00000 -0.01397 -0.01397 2.04493 R20 2.45704 -0.00078 0.00000 -0.15397 -0.15397 2.30307 R21 2.68712 -0.00002 0.00000 -0.02132 -0.02131 2.66581 R22 1.82243 -0.00124 0.00000 -0.08480 -0.08480 1.73763 A1 1.90926 -0.00006 0.00000 -0.00538 -0.00538 1.90388 A2 1.89523 0.00001 0.00000 0.00893 0.00893 1.90416 A3 1.93539 0.00011 0.00000 -0.00008 -0.00008 1.93531 A4 1.89404 -0.00009 0.00000 -0.00671 -0.00671 1.88732 A5 1.90974 -0.00012 0.00000 0.00431 0.00431 1.91405 A6 1.91964 0.00014 0.00000 -0.00126 -0.00126 1.91838 A7 1.94225 0.00016 0.00000 0.01880 0.01888 1.96114 A8 1.95436 -0.00001 0.00000 0.00677 0.00682 1.96118 A9 1.89791 -0.00003 0.00000 -0.02793 -0.02808 1.86983 A10 1.98101 -0.00016 0.00000 -0.02462 -0.02463 1.95638 A11 1.87090 -0.00003 0.00000 0.02326 0.02340 1.89431 A12 1.80890 0.00007 0.00000 0.00238 0.00251 1.81141 A13 1.86736 0.00002 0.00000 0.01022 0.01025 1.87761 A14 2.00978 0.00010 0.00000 -0.02546 -0.02531 1.98447 A15 1.86051 0.00009 0.00000 0.03292 0.03232 1.89283 A16 1.91646 0.00016 0.00000 0.02545 0.02556 1.94202 A17 1.88694 -0.00018 0.00000 -0.00750 -0.00760 1.87934 A18 1.91826 -0.00020 0.00000 -0.03406 -0.03382 1.88444 A19 1.89599 -0.00013 0.00000 -0.02418 -0.02426 1.87173 A20 1.90107 -0.00022 0.00000 -0.03702 -0.03723 1.86384 A21 1.95483 0.00052 0.00000 0.07574 0.07607 2.03090 A22 1.87021 0.00006 0.00000 0.01639 0.01570 1.88591 A23 1.92404 -0.00018 0.00000 -0.02182 -0.02160 1.90245 A24 1.91556 -0.00007 0.00000 -0.01195 -0.01142 1.90414 A25 1.93641 0.00000 0.00000 0.00719 0.00720 1.94360 A26 1.93819 -0.00020 0.00000 -0.01706 -0.01708 1.92111 A27 1.93247 0.00014 0.00000 -0.00243 -0.00246 1.93001 A28 1.88205 0.00012 0.00000 0.00454 0.00456 1.88662 A29 1.88772 -0.00007 0.00000 0.00409 0.00408 1.89179 A30 1.88501 0.00000 0.00000 0.00428 0.00421 1.88922 A31 1.90776 0.00020 0.00000 0.00009 0.00008 1.90785 A32 1.94041 0.00006 0.00000 0.00447 0.00447 1.94488 A33 1.92729 -0.00013 0.00000 -0.00776 -0.00776 1.91953 A34 1.89653 -0.00012 0.00000 -0.00226 -0.00227 1.89427 A35 1.89738 -0.00004 0.00000 0.00319 0.00318 1.90056 A36 1.89371 0.00003 0.00000 0.00237 0.00238 1.89608 A37 1.97448 0.00154 0.00001 0.04870 0.04870 2.02319 A38 1.91955 -0.00157 0.00000 -0.19322 -0.19322 1.72633 A39 1.77673 -0.00072 0.00000 -0.08049 -0.08049 1.69624 D1 0.91299 -0.00003 0.00000 0.00594 0.00582 0.91882 D2 -3.13226 -0.00013 0.00000 -0.00639 -0.00638 -3.13865 D3 -1.14392 -0.00008 0.00000 -0.01631 -0.01621 -1.16013 D4 -1.19461 0.00004 0.00000 0.00987 0.00976 -1.18485 D5 1.04332 -0.00006 0.00000 -0.00246 -0.00245 1.04087 D6 3.03166 0.00000 0.00000 -0.01238 -0.01228 3.01939 D7 3.00957 0.00014 0.00000 0.01622 0.01610 3.02567 D8 -1.03569 0.00004 0.00000 0.00389 0.00390 -1.03179 D9 0.95265 0.00010 0.00000 -0.00604 -0.00593 0.94672 D10 -0.98300 0.00006 -0.00002 0.00474 0.00443 -0.97858 D11 -3.11816 -0.00022 -0.00003 -0.01887 -0.01918 -3.13734 D12 1.03265 -0.00009 -0.00003 0.01680 0.01686 1.04951 D13 3.07665 0.00008 -0.00002 -0.00014 -0.00031 3.07634 D14 0.94149 -0.00020 -0.00002 -0.02375 -0.02391 0.91758 D15 -1.19088 -0.00007 -0.00002 0.01192 0.01212 -1.17876 D16 1.09017 0.00010 -0.00002 -0.00421 -0.00418 1.08599 D17 -1.04499 -0.00018 -0.00002 -0.02782 -0.02778 -1.07277 D18 3.10582 -0.00005 -0.00002 0.00785 0.00825 3.11408 D19 -1.23998 0.00002 0.00000 -0.00917 -0.00920 -1.24919 D20 2.94955 0.00000 0.00000 -0.00921 -0.00925 2.94030 D21 0.84657 0.00001 0.00000 -0.00995 -0.00998 0.83659 D22 0.97723 0.00009 0.00000 0.00186 0.00183 0.97906 D23 -1.11642 0.00007 0.00000 0.00181 0.00178 -1.11464 D24 3.06378 0.00008 0.00000 0.00107 0.00105 3.06483 D25 3.00060 0.00001 0.00000 0.01917 0.01923 3.01983 D26 0.90695 0.00000 0.00000 0.01912 0.01918 0.92613 D27 -1.19603 0.00001 0.00000 0.01838 0.01845 -1.17758 D28 0.99582 0.00016 0.00002 0.00126 0.00112 0.99693 D29 -1.10579 0.00000 0.00002 -0.01898 -0.01882 -1.12461 D30 3.07757 0.00017 0.00002 -0.00275 -0.00271 3.07486 D31 0.87035 -0.00002 0.00002 -0.00567 -0.00567 0.86468 D32 -1.16123 0.00009 0.00002 0.00837 0.00774 -1.15349 D33 2.99975 0.00000 0.00002 -0.00052 -0.00060 2.99915 D34 -1.23824 -0.00023 0.00001 -0.02060 -0.02042 -1.25866 D35 3.01337 -0.00012 0.00001 -0.00656 -0.00701 3.00636 D36 0.89117 -0.00021 0.00001 -0.01545 -0.01535 0.87582 D37 2.97136 0.00001 0.00002 -0.00618 -0.00561 2.96575 D38 0.93978 0.00013 0.00001 0.00786 0.00781 0.94758 D39 -1.18242 0.00003 0.00002 -0.00103 -0.00053 -1.18296 D40 -2.23297 0.00038 -0.00003 -0.00906 -0.00923 -2.24220 D41 -0.23053 0.00036 -0.00003 0.01553 0.01530 -0.21524 D42 1.86111 0.00033 -0.00003 0.02195 0.02226 1.88337 D43 1.01835 0.00001 -0.00001 -0.00913 -0.00903 1.00932 D44 -1.07456 -0.00001 -0.00001 -0.00832 -0.00818 -1.08273 D45 3.11460 0.00002 -0.00001 -0.00086 -0.00077 3.11384 D46 3.13163 0.00006 -0.00001 -0.00398 -0.00403 3.12760 D47 1.03871 0.00005 -0.00001 -0.00316 -0.00317 1.03554 D48 -1.05531 0.00008 -0.00001 0.00429 0.00424 -1.05107 D49 -1.09551 -0.00001 -0.00001 -0.00427 -0.00438 -1.09989 D50 3.09477 -0.00003 -0.00001 -0.00345 -0.00352 3.09124 D51 1.00074 0.00000 -0.00001 0.00400 0.00388 1.00463 D52 1.84639 -0.00019 -0.00001 0.00555 0.00554 1.85193 Item Value Threshold Converged? Maximum Force 0.001568 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.402630 0.001800 NO RMS Displacement 0.090441 0.001200 NO Predicted change in Energy=-8.203656D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.439994 1.413738 -1.500179 2 6 0 -1.626776 1.435476 -0.436772 3 1 0 -1.200500 2.338175 -0.021330 4 1 0 -2.695333 1.457520 -0.265207 5 6 0 -1.021902 0.229386 0.240715 6 6 0 0.478692 0.050165 -0.103737 7 1 0 0.563147 -0.002353 -1.187197 8 6 0 1.110419 -1.146823 0.551273 9 1 0 0.463892 -1.995198 0.361630 10 1 0 1.110325 -0.955836 1.620861 11 6 0 2.521343 -1.491635 0.108249 12 1 0 3.196422 -0.665068 0.267737 13 1 0 2.530588 -1.734576 -0.946569 14 1 0 2.894269 -2.348475 0.657035 15 6 0 -1.266805 0.224000 1.728491 16 1 0 -0.663162 0.990415 2.192744 17 1 0 -1.008845 -0.730336 2.168192 18 1 0 -2.309800 0.428051 1.932293 19 8 0 -1.775693 -0.982543 -0.252436 20 8 0 -1.784440 -1.149639 -1.459628 21 8 0 1.160324 1.174210 0.315697 22 8 0 1.842394 1.475685 -0.881772 23 1 0 1.334289 2.202896 -1.123635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.079904 0.000000 3 H 1.760380 1.081281 0.000000 4 H 1.761519 1.082468 1.752015 0.000000 5 C 2.146672 1.509806 2.132500 2.136502 0.000000 6 C 2.736921 2.542241 2.839272 3.475796 1.550016 7 H 2.473024 2.725115 3.154009 3.687682 2.145931 8 C 4.155663 3.890596 4.220596 4.683268 2.556794 9 H 4.325731 4.096078 4.657786 4.721746 2.677868 10 H 4.675457 4.176595 4.345942 4.885138 2.802847 11 C 5.169180 5.106066 5.341942 6.004224 3.941326 12 H 5.379899 5.307716 5.332536 6.285076 4.312196 13 H 5.097439 5.252884 5.600391 6.161492 4.229299 14 H 6.131366 5.996211 6.260351 6.824939 4.706919 15 C 3.445254 2.507113 2.745178 2.745377 1.507808 16 H 3.797414 2.835664 2.647133 3.223264 2.125624 17 H 4.270818 3.443606 3.774454 3.681357 2.153232 18 H 3.675596 2.663438 2.948858 2.457122 2.135319 19 O 2.722447 2.429603 3.378080 2.607645 1.510023 20 O 2.586733 2.784585 3.817661 3.008929 2.318262 21 O 3.180634 2.898688 2.653656 3.909451 2.379165 22 O 3.340709 3.497825 3.277720 4.579460 3.319251 23 H 2.908814 3.135062 2.767405 4.186925 3.362711 6 7 8 9 10 6 C 0.000000 7 H 1.088015 0.000000 8 C 1.503629 2.152115 0.000000 9 H 2.097688 2.525895 1.083375 0.000000 10 H 2.094096 3.015580 1.086506 1.756079 0.000000 11 C 2.567978 2.780408 1.518509 2.133280 2.136831 12 H 2.834715 3.080610 2.159603 3.040523 2.503455 13 H 2.847093 2.632360 2.146127 2.459785 3.035667 14 H 3.488160 3.786767 2.153433 2.473622 2.459850 15 C 2.536541 3.449812 2.986000 3.128651 2.656002 16 H 2.731616 3.730071 3.226113 3.679281 2.694475 17 H 2.825528 3.776209 2.697994 2.651885 2.200296 18 H 3.473313 4.262663 4.010654 4.004058 3.702619 19 O 2.484119 2.702725 3.000430 2.533433 3.440793 20 O 2.898230 2.627099 3.524761 3.014456 4.231624 21 O 1.379864 1.999903 2.333492 3.245347 2.498610 22 O 2.120643 1.978472 3.076842 3.936158 3.565303 23 H 2.531104 2.337054 3.751807 4.537355 4.190466 11 12 13 14 15 11 C 0.000000 12 H 1.079066 0.000000 13 H 1.082472 1.749777 0.000000 14 H 1.083704 1.754055 1.755187 0.000000 15 C 4.463032 4.779606 5.041047 5.008012 0.000000 16 H 4.543871 4.619811 5.242222 5.114871 1.080420 17 H 4.157543 4.615220 4.820561 4.487345 1.081961 18 H 5.509290 5.855265 6.032757 6.034709 1.082133 19 O 4.342095 5.009321 4.426220 4.949894 2.374613 20 O 4.595102 5.294108 4.384615 5.273309 3.509834 21 O 3.000357 2.744255 3.454269 3.941115 2.964767 22 O 3.200953 2.781651 3.283837 4.254241 4.248212 23 H 4.071388 3.691703 4.119000 5.130234 4.337780 16 17 18 19 20 16 H 0.000000 17 H 1.755302 0.000000 18 H 1.759405 1.757838 0.000000 19 O 3.333046 2.551687 2.654824 0.000000 20 O 4.379146 3.733422 3.777597 1.218732 0.000000 21 O 2.623393 3.429917 3.900244 3.687080 4.150144 22 O 3.995741 4.722115 5.124179 4.419219 4.514440 23 H 4.056882 4.993020 5.076234 4.536297 4.591171 21 22 23 21 O 0.000000 22 O 1.410686 0.000000 23 H 1.777676 0.919513 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.559310 1.436431 -1.319506 2 6 0 -1.716351 1.355834 -0.254126 3 1 0 -1.334330 2.245190 0.227823 4 1 0 -2.778867 1.295372 -0.056283 5 6 0 -1.019523 0.137359 0.301988 6 6 0 0.478677 0.083636 -0.091789 7 1 0 0.534933 0.128837 -1.177408 8 6 0 1.201093 -1.122175 0.442097 9 1 0 0.602506 -1.990675 0.194907 10 1 0 1.220131 -1.023156 1.523914 11 6 0 2.617122 -1.337870 -0.062092 12 1 0 3.244661 -0.486679 0.152507 13 1 0 2.610820 -1.489223 -1.133912 14 1 0 3.057451 -2.212846 0.401527 15 6 0 -1.220664 -0.009956 1.789040 16 1 0 -0.651934 0.750991 2.303641 17 1 0 -0.892215 -0.979905 2.138267 18 1 0 -2.267886 0.109445 2.034153 19 8 0 -1.711622 -1.073662 -0.276456 20 8 0 -1.744908 -1.137793 -1.493045 21 8 0 1.102037 1.208954 0.407317 22 8 0 1.729587 1.653760 -0.775208 23 1 0 1.171167 2.365180 -0.941199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6558441 1.0200539 0.8807524 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 620.8212018738 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 620.8048790453 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.41D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999771 -0.005290 -0.012305 -0.016683 Ang= -2.45 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) = -537.156619352 A.U. after 17 cycles NFock= 17 Conv=0.48D-08 -V/T= 2.0045 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 0.000090050 -0.000188995 -0.006323452 2 6 0.002722671 -0.001523951 0.001510244 3 1 0.002471150 0.004416031 0.002025457 4 1 -0.004522903 0.000322169 0.000115882 5 6 0.000777577 -0.005166530 -0.000986505 6 6 -0.031033754 -0.035146200 0.007448909 7 1 -0.004716660 -0.005763729 0.001760686 8 6 -0.002828618 -0.012041512 0.004175914 9 1 -0.002657753 -0.006428090 0.002421750 10 1 -0.000003052 -0.002431855 0.003803724 11 6 -0.005486246 0.003214496 -0.003117418 12 1 0.004732337 0.005218680 0.001041729 13 1 0.001821466 -0.001531783 -0.005534833 14 1 0.000735989 -0.002637758 0.001979454 15 6 -0.004358662 -0.001953634 -0.002685587 16 1 0.002875688 0.004399147 0.002820944 17 1 0.000200172 -0.003470721 0.001575895 18 1 -0.004475072 0.001025674 0.002287282 19 8 0.004768260 0.013740392 0.096543064 20 8 0.002026624 -0.009200582 -0.091640412 21 8 0.008099177 0.010927657 -0.006467906 22 8 0.048340459 0.001253377 0.010232975 23 1 -0.019578899 0.042967718 -0.022987797 ------------------------------------------------------------------- Cartesian Forces: Max 0.096543064 RMS 0.019556639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104975564 RMS 0.015864714 Search for a local minimum. Step number 18 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 8 12 11 14 13 16 15 18 17 ITU= 0 0 0 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97517. Iteration 1 RMS(Cart)= 0.08611837 RMS(Int)= 0.00370634 Iteration 2 RMS(Cart)= 0.00571753 RMS(Int)= 0.00002047 Iteration 3 RMS(Cart)= 0.00003533 RMS(Int)= 0.00000429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04072 0.00625 0.01715 0.00000 0.01715 2.05788 R2 2.04333 0.00544 0.01344 0.00000 0.01344 2.05677 R3 2.04557 0.00449 0.01344 0.00000 0.01344 2.05901 R4 2.85312 0.00331 0.01723 0.00000 0.01723 2.87035 R5 2.92911 -0.00105 -0.01113 0.00000 -0.01113 2.91798 R6 2.84934 0.00488 0.01705 0.00000 0.01705 2.86639 R7 2.85353 -0.00864 -0.06929 0.00000 -0.06929 2.78425 R8 2.05605 -0.00184 0.00479 0.00000 0.00479 2.06085 R9 2.84145 0.01377 0.03210 0.00000 0.03210 2.87354 R10 2.60757 0.05729 0.09518 0.00000 0.09518 2.70275 R11 2.04728 0.00620 0.01542 0.00000 0.01542 2.06271 R12 2.05320 0.00332 0.01019 0.00000 0.01019 2.06339 R13 2.86957 0.00235 0.00862 0.00000 0.00862 2.87818 R14 2.03914 0.00711 0.01978 0.00000 0.01978 2.05892 R15 2.04558 0.00575 0.01636 0.00000 0.01636 2.06194 R16 2.04790 0.00334 0.01118 0.00000 0.01118 2.05908 R17 2.04170 0.00594 0.01650 0.00000 0.01650 2.05820 R18 2.04461 0.00375 0.01252 0.00000 0.01252 2.05713 R19 2.04493 0.00494 0.01363 0.00000 0.01363 2.05856 R20 2.30307 0.09202 0.15015 0.00000 0.15015 2.45322 R21 2.66581 0.03418 0.02078 0.00000 0.02078 2.68660 R22 1.73763 0.05085 0.08269 0.00000 0.08269 1.82032 A1 1.90388 0.00006 0.00524 0.00000 0.00524 1.90913 A2 1.90416 -0.00086 -0.00871 0.00000 -0.00871 1.89545 A3 1.93531 0.00051 0.00008 0.00000 0.00008 1.93539 A4 1.88732 0.00004 0.00654 0.00000 0.00654 1.89387 A5 1.91405 -0.00039 -0.00420 0.00000 -0.00420 1.90985 A6 1.91838 0.00063 0.00123 0.00000 0.00123 1.91961 A7 1.96114 -0.00383 -0.01841 0.00000 -0.01842 1.94272 A8 1.96118 -0.00161 -0.00665 0.00000 -0.00665 1.95453 A9 1.86983 0.00314 0.02738 0.00000 0.02738 1.89722 A10 1.95638 0.00661 0.02402 0.00000 0.02402 1.98040 A11 1.89431 -0.00318 -0.02282 0.00000 -0.02283 1.87148 A12 1.81141 -0.00115 -0.00245 0.00000 -0.00245 1.80896 A13 1.87761 -0.00054 -0.01000 0.00000 -0.01000 1.86761 A14 1.98447 0.00135 0.02468 0.00000 0.02468 2.00915 A15 1.89283 -0.00687 -0.03151 0.00000 -0.03150 1.86133 A16 1.94202 -0.00377 -0.02493 0.00000 -0.02493 1.91709 A17 1.87934 0.00250 0.00741 0.00000 0.00742 1.88676 A18 1.88444 0.00725 0.03298 0.00000 0.03298 1.91742 A19 1.87173 0.00610 0.02366 0.00000 0.02366 1.89539 A20 1.86384 0.00554 0.03631 0.00000 0.03632 1.90015 A21 2.03090 -0.01390 -0.07419 0.00000 -0.07419 1.95671 A22 1.88591 -0.00345 -0.01531 0.00000 -0.01529 1.87062 A23 1.90245 0.00304 0.02106 0.00000 0.02106 1.92350 A24 1.90414 0.00308 0.01113 0.00000 0.01112 1.91526 A25 1.94360 0.00017 -0.00702 0.00000 -0.00702 1.93658 A26 1.92111 0.00274 0.01665 0.00000 0.01665 1.93776 A27 1.93001 -0.00130 0.00240 0.00000 0.00240 1.93241 A28 1.88662 -0.00113 -0.00445 0.00000 -0.00445 1.88217 A29 1.89179 0.00010 -0.00398 0.00000 -0.00398 1.88782 A30 1.88922 -0.00064 -0.00411 0.00000 -0.00411 1.88512 A31 1.90785 0.00023 -0.00008 0.00000 -0.00008 1.90777 A32 1.94488 -0.00011 -0.00436 0.00000 -0.00436 1.94052 A33 1.91953 0.00178 0.00757 0.00000 0.00757 1.92709 A34 1.89427 0.00005 0.00221 0.00000 0.00221 1.89648 A35 1.90056 -0.00105 -0.00310 0.00000 -0.00310 1.89746 A36 1.89608 -0.00096 -0.00232 0.00000 -0.00232 1.89377 A37 2.02319 -0.01004 -0.04749 0.00000 -0.04749 1.97569 A38 1.72633 0.10498 0.18842 0.00000 0.18842 1.91475 A39 1.69624 0.02254 0.07849 0.00000 0.07849 1.77473 D1 0.91882 -0.00254 -0.00568 0.00000 -0.00568 0.91314 D2 -3.13865 0.00195 0.00623 0.00000 0.00623 -3.13242 D3 -1.16013 0.00157 0.01581 0.00000 0.01580 -1.14433 D4 -1.18485 -0.00268 -0.00952 0.00000 -0.00951 -1.19436 D5 1.04087 0.00181 0.00239 0.00000 0.00239 1.04326 D6 3.01939 0.00143 0.01197 0.00000 0.01197 3.03135 D7 3.02567 -0.00287 -0.01571 0.00000 -0.01570 3.00997 D8 -1.03179 0.00162 -0.00380 0.00000 -0.00380 -1.03559 D9 0.94672 0.00124 0.00578 0.00000 0.00578 0.95250 D10 -0.97858 -0.00106 -0.00432 0.00000 -0.00431 -0.98288 D11 -3.13734 0.00327 0.01870 0.00000 0.01871 -3.11863 D12 1.04951 -0.00196 -0.01644 0.00000 -0.01644 1.03307 D13 3.07634 -0.00120 0.00030 0.00000 0.00030 3.07665 D14 0.91758 0.00313 0.02331 0.00000 0.02332 0.94090 D15 -1.17876 -0.00210 -0.01182 0.00000 -0.01183 -1.19059 D16 1.08599 -0.00154 0.00407 0.00000 0.00407 1.09007 D17 -1.07277 0.00279 0.02709 0.00000 0.02709 -1.04568 D18 3.11408 -0.00244 -0.00805 0.00000 -0.00806 3.10602 D19 -1.24919 0.00108 0.00897 0.00000 0.00897 -1.24021 D20 2.94030 0.00094 0.00902 0.00000 0.00902 2.94932 D21 0.83659 0.00102 0.00974 0.00000 0.00974 0.84632 D22 0.97906 0.00003 -0.00178 0.00000 -0.00178 0.97728 D23 -1.11464 -0.00011 -0.00174 0.00000 -0.00174 -1.11638 D24 3.06483 -0.00003 -0.00102 0.00000 -0.00102 3.06381 D25 3.01983 -0.00121 -0.01875 0.00000 -0.01875 3.00108 D26 0.92613 -0.00135 -0.01871 0.00000 -0.01871 0.90742 D27 -1.17758 -0.00127 -0.01799 0.00000 -0.01799 -1.19558 D28 0.99693 -0.00096 -0.00109 0.00000 -0.00108 0.99585 D29 -1.12461 0.00360 0.01836 0.00000 0.01835 -1.10626 D30 3.07486 -0.00194 0.00264 0.00000 0.00264 3.07750 D31 0.86468 0.00072 0.00553 0.00000 0.00553 0.87021 D32 -1.15349 -0.00096 -0.00755 0.00000 -0.00753 -1.16102 D33 2.99915 0.00002 0.00058 0.00000 0.00059 2.99974 D34 -1.25866 0.00331 0.01992 0.00000 0.01991 -1.23875 D35 3.00636 0.00162 0.00684 0.00000 0.00685 3.01321 D36 0.87582 0.00260 0.01497 0.00000 0.01497 0.89078 D37 2.96575 -0.00202 0.00547 0.00000 0.00545 2.97121 D38 0.94758 -0.00371 -0.00761 0.00000 -0.00761 0.93997 D39 -1.18296 -0.00273 0.00052 0.00000 0.00051 -1.18245 D40 -2.24220 0.00080 0.00900 0.00000 0.00901 -2.23320 D41 -0.21524 -0.00208 -0.01492 0.00000 -0.01491 -0.23015 D42 1.88337 -0.00111 -0.02170 0.00000 -0.02171 1.86165 D43 1.00932 0.00018 0.00881 0.00000 0.00880 1.01813 D44 -1.08273 -0.00032 0.00797 0.00000 0.00797 -1.07477 D45 3.11384 -0.00045 0.00075 0.00000 0.00074 3.11458 D46 3.12760 0.00084 0.00393 0.00000 0.00393 3.13153 D47 1.03554 0.00034 0.00309 0.00000 0.00309 1.03864 D48 -1.05107 0.00020 -0.00413 0.00000 -0.00413 -1.05520 D49 -1.09989 0.00019 0.00427 0.00000 0.00427 -1.09561 D50 3.09124 -0.00031 0.00344 0.00000 0.00344 3.09468 D51 1.00463 -0.00044 -0.00379 0.00000 -0.00379 1.00084 D52 1.85193 0.00360 -0.00541 0.00000 -0.00541 1.84652 Item Value Threshold Converged? Maximum Force 0.104976 0.000450 NO RMS Force 0.015865 0.000300 NO Maximum Displacement 0.392460 0.001800 NO RMS Displacement 0.088185 0.001200 NO Predicted change in Energy=-2.272180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.403790 1.339056 -1.539107 2 6 0 -1.600521 1.407260 -0.470216 3 1 0 -1.146974 2.314991 -0.076618 4 1 0 -2.677893 1.464837 -0.318091 5 6 0 -1.036472 0.202088 0.262276 6 6 0 0.452425 -0.018029 -0.082774 7 1 0 0.517802 -0.113471 -1.167173 8 6 0 1.097352 -1.224387 0.581333 9 1 0 0.458139 -2.094191 0.419154 10 1 0 1.141324 -1.052893 1.658783 11 6 0 2.497566 -1.493286 0.045765 12 1 0 3.143655 -0.628324 0.192374 13 1 0 2.472353 -1.714473 -1.022415 14 1 0 2.948404 -2.344301 0.555459 15 6 0 -1.308053 0.265459 1.753247 16 1 0 -0.691409 1.044878 2.198792 17 1 0 -1.074811 -0.681845 2.236185 18 1 0 -2.355594 0.499562 1.939048 19 8 0 -1.767793 -1.000451 -0.173447 20 8 0 -1.720858 -1.190549 -1.456782 21 8 0 1.142532 1.174524 0.300807 22 8 0 1.920387 1.650202 -0.789999 23 1 0 1.405084 2.410577 -1.080145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088982 0.000000 3 H 1.776873 1.088393 0.000000 4 H 1.769191 1.089581 1.767706 0.000000 5 C 2.161619 1.518926 2.142759 2.150726 0.000000 6 C 2.721786 2.529061 2.828621 3.471766 1.544126 7 H 2.437352 2.699197 3.139780 3.663941 2.135104 8 C 4.162117 3.912779 4.242298 4.721585 2.586471 9 H 4.369067 4.158031 4.718375 4.800512 2.744335 10 H 4.735560 4.254728 4.426123 4.983314 2.875414 11 C 5.074895 5.047150 5.272630 5.972291 3.925633 12 H 5.248606 5.204790 5.210082 6.207441 4.262386 13 H 4.961401 5.161245 5.498240 6.093367 4.199464 14 H 6.074201 5.984893 6.235434 6.850390 4.738068 15 C 3.464299 2.516552 2.752260 2.757792 1.516828 16 H 3.816532 2.842782 2.645415 3.233758 2.139966 17 H 4.294775 3.459095 3.786198 3.701682 2.163129 18 H 3.702464 2.683021 2.969756 2.475946 2.154098 19 O 2.733280 2.431692 3.374456 2.631891 1.473359 20 O 2.550728 2.781440 3.810906 3.043618 2.315811 21 O 3.145809 2.858844 2.585528 3.881104 2.386456 22 O 3.421715 3.543738 3.218628 4.626148 3.456492 23 H 3.041147 3.226813 2.743939 4.259795 3.555378 6 7 8 9 10 6 C 0.000000 7 H 1.090552 0.000000 8 C 1.520614 2.151112 0.000000 9 H 2.135980 2.538354 1.091537 0.000000 10 H 2.139754 3.042584 1.091899 1.757192 0.000000 11 C 2.524977 2.700846 1.523069 2.158649 2.152944 12 H 2.773245 3.001424 2.166550 3.067929 2.517925 13 H 2.800171 2.530698 2.168599 2.505866 3.065641 14 H 3.471137 3.721812 2.163625 2.506502 2.480040 15 C 2.559418 3.464994 3.062514 3.235303 2.783239 16 H 2.764718 3.759478 3.311404 3.787126 2.837456 17 H 2.854938 3.800304 2.784094 2.765187 2.319983 18 H 3.498662 4.275608 4.091237 4.117612 3.836287 19 O 2.429556 2.645405 2.971346 2.549945 3.438427 20 O 2.825927 2.501114 3.478127 3.013924 4.232940 21 O 1.430232 2.050410 2.415679 3.341690 2.608732 22 O 2.331969 2.284742 3.289559 4.197702 3.729638 23 H 2.792926 2.676875 4.008512 4.841233 4.423451 11 12 13 14 15 11 C 0.000000 12 H 1.089534 0.000000 13 H 1.091131 1.762407 0.000000 14 H 1.089619 1.764803 1.764367 0.000000 15 C 4.526744 4.801341 5.090766 5.134488 0.000000 16 H 4.609486 4.640369 5.291463 5.237873 1.089153 17 H 4.268285 4.687802 4.926172 4.666354 1.088584 18 H 5.577556 5.879178 6.081224 6.175295 1.089343 19 O 4.299329 4.939092 4.382855 4.957797 2.350753 20 O 4.488251 5.167137 4.248081 5.213661 3.548894 21 O 3.003060 2.695646 3.444654 3.963350 2.990208 22 O 3.303506 2.766428 3.417561 4.338563 4.336870 23 H 4.207296 3.725165 4.261271 5.259838 4.471102 16 17 18 19 20 16 H 0.000000 17 H 1.769172 0.000000 18 H 1.770409 1.767603 0.000000 19 O 3.312023 2.527461 2.656725 0.000000 20 O 4.406826 3.783406 3.845910 1.298186 0.000000 21 O 2.642440 3.479713 3.921262 3.664072 4.108734 22 O 4.015068 4.854632 5.201508 4.583533 4.666170 23 H 4.124541 5.168268 5.187504 4.745984 4.783459 21 22 23 21 O 0.000000 22 O 1.421685 0.000000 23 H 1.871842 0.963272 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.445092 1.404479 -1.429077 2 6 0 -1.636720 1.391964 -0.357161 3 1 0 -1.203155 2.280614 0.097727 4 1 0 -2.714205 1.411726 -0.196463 5 6 0 -1.038630 0.152449 0.285509 6 6 0 0.453029 -0.005475 -0.081010 7 1 0 0.513918 -0.022303 -1.169731 8 6 0 1.131570 -1.239317 0.492997 9 1 0 0.512922 -2.111152 0.272472 10 1 0 1.178083 -1.143431 1.579683 11 6 0 2.534578 -1.434620 -0.066616 12 1 0 3.160122 -0.566340 0.138005 13 1 0 2.508098 -1.580247 -1.147661 14 1 0 3.009389 -2.308041 0.379433 15 6 0 -1.302313 0.103386 1.778436 16 1 0 -0.702224 0.864481 2.275307 17 1 0 -1.042830 -0.869592 2.191956 18 1 0 -2.354104 0.297538 1.985102 19 8 0 -1.742899 -1.034133 -0.231036 20 8 0 -1.699370 -1.131736 -1.524816 21 8 0 1.116015 1.173807 0.383003 22 8 0 1.875075 1.744728 -0.674856 23 1 0 1.339426 2.510623 -0.908043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5933063 1.0221847 0.8632742 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.0082093384 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 613.9920357326 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.57D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000190 -0.000284 -0.000427 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 0.005099 0.012021 0.016256 Ang= 2.39 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.180344788 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000009005 0.000149133 0.000365432 2 6 -0.000123239 -0.000479267 -0.000258162 3 1 -0.000025688 -0.000068815 0.000005780 4 1 0.000175310 0.000172291 0.000066637 5 6 0.000269518 0.001063483 0.000489365 6 6 -0.000961667 -0.000680628 -0.000092513 7 1 0.000372140 0.000258178 0.000330918 8 6 0.000166917 0.000094280 0.000058711 9 1 0.000183024 0.000164228 0.000212101 10 1 -0.000050456 -0.000038795 -0.000221136 11 6 -0.000011251 -0.000100063 -0.000026706 12 1 -0.000061554 -0.000150851 0.000077526 13 1 -0.000079489 0.000010160 0.000209500 14 1 -0.000022210 0.000136017 -0.000135894 15 6 0.000110043 -0.000113867 -0.000075861 16 1 -0.000165639 -0.000104643 0.000064005 17 1 0.000016326 0.000201758 -0.000022561 18 1 0.000193051 -0.000062923 -0.000062210 19 8 -0.000054954 0.000178667 0.000179947 20 8 -0.000110196 -0.000637518 -0.000902514 21 8 0.000098930 -0.000473612 0.000260695 22 8 0.000085932 0.000640998 -0.000601257 23 1 -0.000013851 -0.000158210 0.000078196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063483 RMS 0.000309168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001215893 RMS 0.000214547 Search for a local minimum. Step number 19 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 8 12 11 14 13 16 15 18 17 19 ITU= 0 0 0 0 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00007 0.00000 0.00228 0.00342 0.00393 Eigenvalues --- 0.00434 0.00493 0.00598 0.02997 0.03901 Eigenvalues --- 0.04195 0.04814 0.05075 0.05452 0.05505 Eigenvalues --- 0.05614 0.05663 0.05769 0.05808 0.06257 Eigenvalues --- 0.06972 0.07813 0.08343 0.12017 0.14855 Eigenvalues --- 0.15668 0.15762 0.15970 0.15992 0.15996 Eigenvalues --- 0.16003 0.16022 0.16078 0.16221 0.16425 Eigenvalues --- 0.16801 0.18216 0.19208 0.23097 0.23943 Eigenvalues --- 0.26407 0.28418 0.29158 0.29695 0.30252 Eigenvalues --- 0.31773 0.33879 0.33971 0.34022 0.34071 Eigenvalues --- 0.34180 0.34244 0.34257 0.34291 0.34317 Eigenvalues --- 0.34444 0.34636 0.34823 0.37109 0.39793 Eigenvalues --- 0.41643 0.49495 0.53361 RFO step: Lambda=-6.45778255D-04 EMin=-7.27034375D-05 Quartic linear search produced a step of -0.02176. Iteration 1 RMS(Cart)= 0.12060663 RMS(Int)= 0.04767722 Iteration 2 RMS(Cart)= 0.06803152 RMS(Int)= 0.01532558 Iteration 3 RMS(Cart)= 0.03075050 RMS(Int)= 0.00100005 Iteration 4 RMS(Cart)= 0.00134984 RMS(Int)= 0.00008122 Iteration 5 RMS(Cart)= 0.00000265 RMS(Int)= 0.00008121 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05788 -0.00037 0.00001 0.00051 0.00052 2.05840 R2 2.05677 -0.00007 0.00001 0.00801 0.00802 2.06479 R3 2.05901 -0.00015 0.00001 0.00118 0.00119 2.06020 R4 2.87035 -0.00028 0.00001 -0.00081 -0.00080 2.86955 R5 2.91798 -0.00027 -0.00001 0.00847 0.00846 2.92643 R6 2.86639 -0.00013 0.00001 -0.00781 -0.00780 2.85859 R7 2.78425 0.00067 -0.00004 0.01567 0.01563 2.79988 R8 2.06085 -0.00033 0.00000 0.00694 0.00694 2.06779 R9 2.87354 0.00004 0.00002 -0.00375 -0.00373 2.86981 R10 2.70275 0.00002 0.00005 -0.01552 -0.01547 2.68728 R11 2.06271 -0.00027 0.00001 0.00222 0.00223 2.06494 R12 2.06339 -0.00023 0.00001 0.00294 0.00294 2.06633 R13 2.87818 -0.00019 0.00000 -0.00256 -0.00256 2.87563 R14 2.05892 -0.00015 0.00001 0.00172 0.00173 2.06066 R15 2.06194 -0.00021 0.00001 0.00231 0.00232 2.06426 R16 2.05908 -0.00018 0.00001 0.00312 0.00313 2.06221 R17 2.05820 -0.00014 0.00001 0.00178 0.00179 2.05999 R18 2.05713 -0.00018 0.00001 0.00135 0.00136 2.05848 R19 2.05856 -0.00021 0.00001 0.00229 0.00230 2.06086 R20 2.45322 0.00098 0.00008 -0.00881 -0.00872 2.44449 R21 2.68660 0.00060 0.00001 -0.01832 -0.01831 2.66829 R22 1.82032 -0.00014 0.00005 0.00690 0.00695 1.82727 A1 1.90913 -0.00005 0.00000 0.00224 0.00224 1.91136 A2 1.89545 -0.00001 0.00000 0.00333 0.00333 1.89878 A3 1.93539 0.00012 0.00000 -0.00005 -0.00005 1.93533 A4 1.89387 -0.00009 0.00000 -0.01075 -0.01074 1.88313 A5 1.90985 -0.00013 0.00000 0.00451 0.00451 1.91436 A6 1.91961 0.00015 0.00000 0.00044 0.00044 1.92005 A7 1.94272 0.00006 -0.00001 -0.00434 -0.00435 1.93837 A8 1.95453 -0.00005 0.00000 -0.00121 -0.00122 1.95331 A9 1.89722 0.00005 0.00002 0.00340 0.00342 1.90064 A10 1.98040 0.00000 0.00001 0.00198 0.00199 1.98239 A11 1.87148 -0.00011 -0.00001 -0.00039 -0.00041 1.87108 A12 1.80896 0.00005 0.00000 0.00120 0.00120 1.81016 A13 1.86761 0.00002 -0.00001 -0.00497 -0.00528 1.86233 A14 2.00915 0.00011 0.00001 -0.01345 -0.01335 1.99580 A15 1.86133 -0.00006 -0.00002 0.03679 0.03667 1.89800 A16 1.91709 0.00008 -0.00001 -0.00393 -0.00403 1.91306 A17 1.88676 -0.00017 0.00000 0.01071 0.01051 1.89726 A18 1.91742 0.00000 0.00002 -0.02231 -0.02214 1.89528 A19 1.89539 0.00002 0.00001 -0.01900 -0.01891 1.87648 A20 1.90015 -0.00008 0.00002 0.00150 0.00109 1.90125 A21 1.95671 0.00016 -0.00004 0.02302 0.02282 1.97953 A22 1.87062 -0.00003 -0.00001 -0.00900 -0.00901 1.86161 A23 1.92350 -0.00009 0.00001 -0.01088 -0.01068 1.91282 A24 1.91526 0.00001 0.00001 0.01278 0.01255 1.92780 A25 1.93658 0.00000 0.00000 0.00769 0.00769 1.94427 A26 1.93776 -0.00013 0.00001 -0.00287 -0.00289 1.93488 A27 1.93241 0.00011 0.00000 -0.00578 -0.00579 1.92663 A28 1.88217 0.00009 0.00000 0.00763 0.00761 1.88978 A29 1.88782 -0.00006 0.00000 -0.00411 -0.00410 1.88372 A30 1.88512 -0.00001 0.00000 -0.00253 -0.00256 1.88255 A31 1.90777 0.00020 0.00000 -0.00109 -0.00109 1.90668 A32 1.94052 0.00005 0.00000 0.00000 0.00000 1.94052 A33 1.92709 -0.00008 0.00000 -0.00116 -0.00116 1.92594 A34 1.89648 -0.00011 0.00000 0.00167 0.00167 1.89815 A35 1.89746 -0.00007 0.00000 0.00019 0.00019 1.89764 A36 1.89377 0.00000 0.00000 0.00045 0.00045 1.89422 A37 1.97569 0.00122 -0.00003 0.00973 0.00970 1.98540 A38 1.91475 0.00029 0.00010 0.01606 0.01616 1.93091 A39 1.77473 -0.00017 0.00004 0.04378 0.04383 1.81856 D1 0.91314 -0.00010 0.00000 0.00790 0.00789 0.92103 D2 -3.13242 -0.00009 0.00000 0.00603 0.00603 -3.12639 D3 -1.14433 -0.00003 0.00001 0.00883 0.00884 -1.13549 D4 -1.19436 -0.00003 -0.00001 0.00218 0.00217 -1.19219 D5 1.04326 -0.00002 0.00000 0.00031 0.00031 1.04357 D6 3.03135 0.00004 0.00001 0.00312 0.00312 3.03447 D7 3.00997 0.00006 -0.00001 0.01231 0.01230 3.02227 D8 -1.03559 0.00008 0.00000 0.01044 0.01044 -1.02515 D9 0.95250 0.00014 0.00000 0.01325 0.01325 0.96575 D10 -0.98288 0.00006 0.00000 -0.06972 -0.06972 -1.05260 D11 -3.11863 -0.00013 0.00001 -0.05207 -0.05214 3.11241 D12 1.03307 -0.00016 -0.00001 -0.04207 -0.04201 0.99105 D13 3.07665 0.00007 0.00000 -0.06603 -0.06602 3.01062 D14 0.94090 -0.00012 0.00001 -0.04838 -0.04844 0.89246 D15 -1.19059 -0.00015 -0.00001 -0.03838 -0.03832 -1.22890 D16 1.09007 0.00008 0.00000 -0.06830 -0.06829 1.02178 D17 -1.04568 -0.00011 0.00002 -0.05065 -0.05071 -1.09639 D18 3.10602 -0.00013 0.00000 -0.04065 -0.04058 3.06544 D19 -1.24021 0.00004 0.00000 0.01818 0.01819 -1.22202 D20 2.94932 0.00002 0.00000 0.01681 0.01682 2.96614 D21 0.84632 0.00004 0.00001 0.01702 0.01703 0.86335 D22 0.97728 0.00009 0.00000 0.01285 0.01284 0.99012 D23 -1.11638 0.00007 0.00000 0.01148 0.01147 -1.10490 D24 3.06381 0.00008 0.00000 0.01169 0.01168 3.07549 D25 3.00108 -0.00002 -0.00001 0.01405 0.01404 3.01512 D26 0.90742 -0.00004 -0.00001 0.01268 0.01268 0.92010 D27 -1.19558 -0.00003 -0.00001 0.01289 0.01289 -1.18269 D28 0.99585 0.00013 0.00000 0.17083 0.17083 1.16668 D29 -1.10626 0.00009 0.00001 0.17434 0.17435 -0.93191 D30 3.07750 0.00012 0.00000 0.17165 0.17166 -3.03402 D31 0.87021 0.00000 0.00000 -0.15537 -0.15535 0.71486 D32 -1.16102 0.00006 0.00000 -0.13506 -0.13511 -1.29613 D33 2.99974 0.00000 0.00000 -0.16720 -0.16728 2.83246 D34 -1.23875 -0.00017 0.00001 -0.13645 -0.13637 -1.37512 D35 3.01321 -0.00010 0.00000 -0.11615 -0.11613 2.89708 D36 0.89078 -0.00017 0.00001 -0.14828 -0.14831 0.74247 D37 2.97121 -0.00001 0.00000 -0.13357 -0.13349 2.83772 D38 0.93997 0.00006 0.00000 -0.11326 -0.11325 0.82672 D39 -1.18245 -0.00001 0.00000 -0.14540 -0.14543 -1.32788 D40 -2.23320 0.00042 0.00000 0.47979 0.47952 -1.75368 D41 -0.23015 0.00033 -0.00001 0.49750 0.49772 0.26757 D42 1.86165 0.00032 -0.00001 0.48617 0.48621 2.34786 D43 1.01813 0.00001 0.00000 0.05757 0.05769 1.07582 D44 -1.07477 -0.00002 0.00000 0.04475 0.04486 -1.02990 D45 3.11458 0.00001 0.00000 0.05365 0.05374 -3.11486 D46 3.13153 0.00008 0.00000 0.04135 0.04137 -3.11029 D47 1.03864 0.00005 0.00000 0.02853 0.02854 1.06718 D48 -1.05520 0.00008 0.00000 0.03742 0.03742 -1.01778 D49 -1.09561 0.00000 0.00000 0.03155 0.03145 -1.06416 D50 3.09468 -0.00003 0.00000 0.01873 0.01862 3.11330 D51 1.00084 -0.00001 0.00000 0.02763 0.02750 1.02835 D52 1.84652 -0.00009 0.00000 0.09754 0.09754 1.94406 Item Value Threshold Converged? Maximum Force 0.001216 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.840181 0.001800 NO RMS Displacement 0.189363 0.001200 NO Predicted change in Energy=-6.585235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.302823 1.367154 -1.564340 2 6 0 -1.519784 1.428518 -0.498675 3 1 0 -1.069549 2.334586 -0.086140 4 1 0 -2.599264 1.499429 -0.363563 5 6 0 -0.983231 0.211492 0.233997 6 6 0 0.516872 -0.010510 -0.079968 7 1 0 0.592599 -0.164311 -1.160682 8 6 0 1.141231 -1.188339 0.647469 9 1 0 0.416734 -2.006192 0.631597 10 1 0 1.287877 -0.919719 1.697224 11 6 0 2.451368 -1.655043 0.029936 12 1 0 3.207146 -0.869537 0.059332 13 1 0 2.306545 -1.952294 -1.011177 14 1 0 2.841746 -2.517327 0.573028 15 6 0 -1.290608 0.262631 1.714257 16 1 0 -0.691661 1.046113 2.178737 17 1 0 -1.060917 -0.686468 2.196991 18 1 0 -2.345713 0.486804 1.874941 19 8 0 -1.711643 -0.990576 -0.234704 20 8 0 -1.477898 -1.292587 -1.470615 21 8 0 1.235108 1.167507 0.264464 22 8 0 1.508238 1.938192 -0.886699 23 1 0 0.960479 2.727712 -0.778956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089256 0.000000 3 H 1.781970 1.092638 0.000000 4 H 1.772038 1.090211 1.764789 0.000000 5 C 2.161413 1.518502 2.148829 2.151144 0.000000 6 C 2.722611 2.528653 2.831298 3.474284 1.548602 7 H 2.470010 2.727181 3.187767 3.686654 2.137662 8 C 4.170856 3.904175 4.223355 4.715674 2.577562 9 H 4.377040 4.101810 4.643978 4.730324 2.652567 10 H 4.751769 4.268389 4.396401 5.020854 2.928925 11 C 5.076351 5.055475 5.322355 5.967781 3.914341 12 H 5.289510 5.285480 5.345810 6.285319 4.331096 13 H 4.934801 5.131602 5.534531 6.033303 4.129776 14 H 6.069184 5.978394 6.266881 6.827600 4.710823 15 C 3.459670 2.511749 2.753778 2.749470 1.512701 16 H 3.806207 2.828526 2.632989 3.210566 2.136263 17 H 4.292260 3.456927 3.786757 3.701499 2.160027 18 H 3.700175 2.683848 2.981398 2.469940 2.150547 19 O 2.737509 2.441005 3.389847 2.646621 1.481631 20 O 2.667144 2.889781 3.903832 3.205991 2.326510 21 O 3.134562 2.870530 2.606998 3.899615 2.415765 22 O 2.947430 3.095037 2.728188 4.163863 3.231853 23 H 2.755083 2.813924 2.180723 3.788535 3.336981 6 7 8 9 10 6 C 0.000000 7 H 1.094226 0.000000 8 C 1.518640 2.149195 0.000000 9 H 2.121107 2.575989 1.092717 0.000000 10 H 2.139981 3.036721 1.093457 1.753531 0.000000 11 C 2.541425 2.663620 1.521715 2.150590 2.162004 12 H 2.827526 2.970124 2.171531 3.066900 2.523649 13 H 2.800107 2.481299 2.166261 2.504595 3.072349 14 H 3.480744 3.687967 2.159515 2.478987 2.496133 15 C 2.561412 3.463238 3.026085 3.038869 2.836693 16 H 2.771056 3.777058 3.270635 3.597046 2.831063 17 H 2.851470 3.778985 2.739041 2.524991 2.412676 18 H 3.501911 4.274650 4.058518 3.923269 3.900367 19 O 2.439416 2.617189 2.992695 2.512357 3.568540 20 O 2.748950 2.378240 3.370012 2.918588 4.221817 21 O 1.422048 2.053678 2.388622 3.298012 2.532212 22 O 2.330464 2.309541 3.501937 4.365177 3.859128 23 H 2.860635 2.940212 4.171668 4.969423 4.420679 11 12 13 14 15 11 C 0.000000 12 H 1.090452 0.000000 13 H 1.092358 1.769021 0.000000 14 H 1.091274 1.764261 1.765052 0.000000 15 C 4.529547 4.924467 5.027265 5.109494 0.000000 16 H 4.668214 4.833455 5.306150 5.268906 1.090102 17 H 4.239152 4.776972 4.820213 4.606526 1.089303 18 H 5.568081 5.997527 5.993527 6.134290 1.090559 19 O 4.224003 4.929056 4.204003 4.869985 2.355047 20 O 4.221629 4.946650 3.868889 4.933132 3.549252 21 O 3.082382 2.842632 3.536720 4.031687 3.049581 22 O 3.826363 3.415348 3.973495 4.874495 4.172052 23 H 4.699532 4.323244 4.875271 5.733887 4.166548 16 17 18 19 20 16 H 0.000000 17 H 1.771587 0.000000 18 H 1.772288 1.769458 0.000000 19 O 3.318608 2.535560 2.652414 0.000000 20 O 4.405162 3.740667 3.887426 1.293570 0.000000 21 O 2.718753 3.527551 3.984880 3.686439 4.052525 22 O 3.877146 4.795680 4.958440 4.401183 4.438006 23 H 3.782234 4.959731 4.795388 4.611086 4.752566 21 22 23 21 O 0.000000 22 O 1.411996 0.000000 23 H 1.896941 0.966949 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.539351 1.263355 -1.398208 2 6 0 -1.734785 1.202774 -0.328341 3 1 0 -1.412862 2.128581 0.154468 4 1 0 -2.808924 1.099811 -0.172827 5 6 0 -1.004872 0.023158 0.289380 6 6 0 0.502747 0.055092 -0.063088 7 1 0 0.571835 0.004708 -1.153968 8 6 0 1.313529 -1.072327 0.551588 9 1 0 0.717881 -1.985242 0.475292 10 1 0 1.446478 -0.872957 1.618464 11 6 0 2.661538 -1.284692 -0.121756 12 1 0 3.293256 -0.400087 -0.035201 13 1 0 2.534857 -1.512715 -1.182513 14 1 0 3.189433 -2.120934 0.339660 15 6 0 -1.277232 -0.095485 1.772623 16 1 0 -0.788773 0.727491 2.294582 17 1 0 -0.896944 -1.036300 2.168639 18 1 0 -2.349279 -0.045927 1.966475 19 8 0 -1.559488 -1.231254 -0.271052 20 8 0 -1.316343 -1.391107 -1.531469 21 8 0 1.047581 1.294611 0.371617 22 8 0 1.173152 2.190467 -0.712545 23 1 0 0.517622 2.877374 -0.529710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4471376 1.1184898 0.8831737 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.5331047770 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 615.5167381734 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.51D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997119 -0.005296 -0.003615 -0.075585 Ang= -8.70 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) = -537.179869624 A.U. after 19 cycles NFock= 19 Conv=0.94D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000184887 0.000554372 0.000631310 2 6 -0.002498173 -0.000807778 -0.001137610 3 1 -0.001473965 -0.002133750 -0.000485370 4 1 0.000374074 0.000125142 0.000082328 5 6 0.003722224 -0.001489758 -0.002368532 6 6 -0.005221030 0.000328007 -0.006190551 7 1 0.001470715 0.001360413 0.003027276 8 6 -0.001698632 -0.000984239 0.002426290 9 1 0.001078062 0.000390474 0.000372111 10 1 0.000410276 -0.000286266 -0.000936460 11 6 0.000932900 0.000247603 0.000325350 12 1 -0.000864767 0.000094252 -0.000445606 13 1 0.000156631 0.000476639 0.001054484 14 1 -0.000101935 0.000972486 -0.000626951 15 6 -0.000883517 -0.000309985 0.001342924 16 1 -0.000491277 -0.000547162 -0.000199500 17 1 -0.000122198 0.000810475 0.000046787 18 1 0.000882454 -0.000189908 0.000280049 19 8 -0.000570372 0.003158062 0.005720698 20 8 -0.000683170 0.000264676 -0.005214547 21 8 0.002960025 -0.000960246 0.008091280 22 8 0.001741927 0.004168188 -0.008568971 23 1 0.000694859 -0.005241698 0.002773210 ------------------------------------------------------------------- Cartesian Forces: Max 0.008568971 RMS 0.002449040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007383741 RMS 0.001755534 Search for a local minimum. Step number 20 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 8 12 11 14 13 16 15 18 17 20 19 DE= 4.75D-04 DEPred=-6.59D-04 R=-7.22D-01 Trust test=-7.22D-01 RLast= 1.02D+00 DXMaxT set to 6.89D-02 ITU= -1 0 0 0 0 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54404. Iteration 1 RMS(Cart)= 0.08421020 RMS(Int)= 0.01236712 Iteration 2 RMS(Cart)= 0.02457797 RMS(Int)= 0.00063002 Iteration 3 RMS(Cart)= 0.00083249 RMS(Int)= 0.00002015 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00002015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05840 -0.00061 -0.00028 0.00000 -0.00028 2.05811 R2 2.06479 -0.00256 -0.00436 0.00000 -0.00436 2.06042 R3 2.06020 -0.00035 -0.00065 0.00000 -0.00065 2.05955 R4 2.86955 -0.00017 0.00044 0.00000 0.00044 2.86999 R5 2.92643 0.00117 -0.00460 0.00000 -0.00460 2.92183 R6 2.85859 0.00156 0.00424 0.00000 0.00424 2.86283 R7 2.79988 -0.00232 -0.00850 0.00000 -0.00850 2.79137 R8 2.06779 -0.00308 -0.00378 0.00000 -0.00378 2.06401 R9 2.86981 0.00030 0.00203 0.00000 0.00203 2.87184 R10 2.68728 0.00160 0.00841 0.00000 0.00841 2.69570 R11 2.06494 -0.00101 -0.00121 0.00000 -0.00121 2.06372 R12 2.06633 -0.00091 -0.00160 0.00000 -0.00160 2.06473 R13 2.87563 -0.00057 0.00139 0.00000 0.00139 2.87702 R14 2.06066 -0.00054 -0.00094 0.00000 -0.00094 2.05971 R15 2.06426 -0.00115 -0.00126 0.00000 -0.00126 2.06300 R16 2.06221 -0.00112 -0.00170 0.00000 -0.00170 2.06051 R17 2.05999 -0.00075 -0.00098 0.00000 -0.00098 2.05902 R18 2.05848 -0.00071 -0.00074 0.00000 -0.00074 2.05775 R19 2.06086 -0.00085 -0.00125 0.00000 -0.00125 2.05961 R20 2.44449 0.00480 0.00475 0.00000 0.00475 2.44924 R21 2.66829 0.00461 0.00996 0.00000 0.00996 2.67825 R22 1.82727 -0.00436 -0.00378 0.00000 -0.00378 1.82349 A1 1.91136 -0.00008 -0.00122 0.00000 -0.00121 1.91015 A2 1.89878 -0.00001 -0.00181 0.00000 -0.00181 1.89697 A3 1.93533 0.00060 0.00003 0.00000 0.00003 1.93536 A4 1.88313 -0.00020 0.00584 0.00000 0.00584 1.88897 A5 1.91436 -0.00034 -0.00245 0.00000 -0.00245 1.91191 A6 1.92005 0.00001 -0.00024 0.00000 -0.00024 1.91981 A7 1.93837 0.00307 0.00237 0.00000 0.00237 1.94074 A8 1.95331 0.00012 0.00066 0.00000 0.00066 1.95398 A9 1.90064 -0.00302 -0.00186 0.00000 -0.00186 1.89878 A10 1.98239 -0.00249 -0.00108 0.00000 -0.00108 1.98131 A11 1.87108 0.00129 0.00022 0.00000 0.00022 1.87130 A12 1.81016 0.00078 -0.00065 0.00000 -0.00065 1.80951 A13 1.86233 0.00039 0.00287 0.00000 0.00295 1.86528 A14 1.99580 -0.00096 0.00726 0.00000 0.00724 2.00304 A15 1.89800 0.00487 -0.01995 0.00000 -0.01992 1.87807 A16 1.91306 0.00119 0.00219 0.00000 0.00221 1.91528 A17 1.89726 -0.00083 -0.00572 0.00000 -0.00567 1.89160 A18 1.89528 -0.00456 0.01204 0.00000 0.01201 1.90728 A19 1.87648 0.00176 0.01029 0.00000 0.01027 1.88675 A20 1.90125 0.00110 -0.00059 0.00000 -0.00049 1.90076 A21 1.97953 -0.00361 -0.01242 0.00000 -0.01238 1.96715 A22 1.86161 -0.00054 0.00490 0.00000 0.00490 1.86651 A23 1.91282 0.00118 0.00581 0.00000 0.00577 1.91859 A24 1.92780 0.00033 -0.00683 0.00000 -0.00677 1.92104 A25 1.94427 -0.00075 -0.00418 0.00000 -0.00418 1.94009 A26 1.93488 -0.00008 0.00157 0.00000 0.00158 1.93645 A27 1.92663 0.00065 0.00315 0.00000 0.00315 1.92978 A28 1.88978 0.00003 -0.00414 0.00000 -0.00414 1.88564 A29 1.88372 0.00022 0.00223 0.00000 0.00223 1.88595 A30 1.88255 -0.00006 0.00140 0.00000 0.00140 1.88396 A31 1.90668 -0.00001 0.00059 0.00000 0.00059 1.90727 A32 1.94052 0.00044 0.00000 0.00000 0.00000 1.94052 A33 1.92594 0.00050 0.00063 0.00000 0.00063 1.92657 A34 1.89815 -0.00029 -0.00091 0.00000 -0.00091 1.89724 A35 1.89764 -0.00028 -0.00010 0.00000 -0.00010 1.89754 A36 1.89422 -0.00038 -0.00024 0.00000 -0.00024 1.89397 A37 1.98540 -0.00043 -0.00528 0.00000 -0.00528 1.98012 A38 1.93091 -0.00519 -0.00879 0.00000 -0.00879 1.92212 A39 1.81856 -0.00738 -0.02384 0.00000 -0.02384 1.79472 D1 0.92103 0.00045 -0.00429 0.00000 -0.00429 0.91674 D2 -3.12639 -0.00030 -0.00328 0.00000 -0.00328 -3.12967 D3 -1.13549 -0.00108 -0.00481 0.00000 -0.00481 -1.14030 D4 -1.19219 0.00038 -0.00118 0.00000 -0.00118 -1.19337 D5 1.04357 -0.00037 -0.00017 0.00000 -0.00017 1.04340 D6 3.03447 -0.00115 -0.00170 0.00000 -0.00170 3.03278 D7 3.02227 0.00083 -0.00669 0.00000 -0.00669 3.01558 D8 -1.02515 0.00008 -0.00568 0.00000 -0.00568 -1.03083 D9 0.96575 -0.00070 -0.00721 0.00000 -0.00721 0.95854 D10 -1.05260 0.00038 0.03793 0.00000 0.03793 -1.01467 D11 3.11241 -0.00081 0.02837 0.00000 0.02839 3.14080 D12 0.99105 0.00211 0.02286 0.00000 0.02284 1.01390 D13 3.01062 -0.00034 0.03592 0.00000 0.03592 3.04654 D14 0.89246 -0.00153 0.02635 0.00000 0.02637 0.91883 D15 -1.22890 0.00139 0.02085 0.00000 0.02083 -1.20807 D16 1.02178 -0.00076 0.03715 0.00000 0.03715 1.05893 D17 -1.09639 -0.00194 0.02759 0.00000 0.02761 -1.06878 D18 3.06544 0.00097 0.02208 0.00000 0.02206 3.08750 D19 -1.22202 -0.00175 -0.00989 0.00000 -0.00989 -1.23192 D20 2.96614 -0.00165 -0.00915 0.00000 -0.00915 2.95699 D21 0.86335 -0.00179 -0.00927 0.00000 -0.00927 0.85409 D22 0.99012 0.00051 -0.00699 0.00000 -0.00699 0.98313 D23 -1.10490 0.00060 -0.00624 0.00000 -0.00624 -1.11115 D24 3.07549 0.00046 -0.00636 0.00000 -0.00636 3.06914 D25 3.01512 0.00131 -0.00764 0.00000 -0.00764 3.00748 D26 0.92010 0.00141 -0.00690 0.00000 -0.00690 0.91320 D27 -1.18269 0.00126 -0.00701 0.00000 -0.00701 -1.18970 D28 1.16668 -0.00041 -0.09294 0.00000 -0.09294 1.07374 D29 -0.93191 -0.00315 -0.09486 0.00000 -0.09485 -1.02676 D30 -3.03402 -0.00128 -0.09339 0.00000 -0.09339 -3.12741 D31 0.71486 -0.00007 0.08451 0.00000 0.08451 0.79937 D32 -1.29613 -0.00092 0.07350 0.00000 0.07351 -1.22262 D33 2.83246 0.00036 0.09101 0.00000 0.09103 2.92349 D34 -1.37512 -0.00080 0.07419 0.00000 0.07417 -1.30094 D35 2.89708 -0.00165 0.06318 0.00000 0.06318 2.96025 D36 0.74247 -0.00037 0.08069 0.00000 0.08070 0.82317 D37 2.83772 0.00220 0.07262 0.00000 0.07261 2.91032 D38 0.82672 0.00134 0.06161 0.00000 0.06161 0.88833 D39 -1.32788 0.00262 0.07912 0.00000 0.07913 -1.24875 D40 -1.75368 -0.00193 -0.26088 0.00000 -0.26081 -2.01449 D41 0.26757 0.00072 -0.27078 0.00000 -0.27083 -0.00327 D42 2.34786 -0.00095 -0.26452 0.00000 -0.26453 2.08333 D43 1.07582 -0.00093 -0.03139 0.00000 -0.03141 1.04440 D44 -1.02990 -0.00040 -0.02441 0.00000 -0.02443 -1.05434 D45 -3.11486 -0.00071 -0.02924 0.00000 -0.02926 3.13906 D46 -3.11029 -0.00025 -0.02251 0.00000 -0.02251 -3.13280 D47 1.06718 0.00028 -0.01553 0.00000 -0.01553 1.05165 D48 -1.01778 -0.00003 -0.02036 0.00000 -0.02036 -1.03814 D49 -1.06416 -0.00001 -0.01711 0.00000 -0.01709 -1.08125 D50 3.11330 0.00052 -0.01013 0.00000 -0.01011 3.10320 D51 1.02835 0.00021 -0.01496 0.00000 -0.01493 1.01341 D52 1.94406 -0.00093 -0.05307 0.00000 -0.05307 1.89100 Item Value Threshold Converged? Maximum Force 0.007384 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.438908 0.001800 NO RMS Displacement 0.102674 0.001200 NO Predicted change in Energy=-6.054762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.353157 1.355810 -1.546989 2 6 0 -1.560995 1.419253 -0.479781 3 1 0 -1.108525 2.324974 -0.075112 4 1 0 -2.639569 1.483975 -0.337298 5 6 0 -1.012315 0.206678 0.251765 6 6 0 0.482107 -0.015519 -0.076814 7 1 0 0.554067 -0.135696 -1.160022 8 6 0 1.115198 -1.211172 0.615386 9 1 0 0.434677 -2.059632 0.517222 10 1 0 1.204008 -0.996079 1.682927 11 6 0 2.478164 -1.569877 0.039614 12 1 0 3.176806 -0.738777 0.135372 13 1 0 2.399799 -1.825405 -1.018853 14 1 0 2.900777 -2.428566 0.562074 15 6 0 -1.302907 0.262156 1.737545 16 1 0 -0.694143 1.041889 2.194295 17 1 0 -1.073326 -0.687120 2.219101 18 1 0 -2.354020 0.492693 1.910435 19 8 0 -1.743072 -0.993986 -0.202454 20 8 0 -1.606783 -1.232344 -1.469118 21 8 0 1.185772 1.169260 0.292047 22 8 0 1.740498 1.784981 -0.857654 23 1 0 1.189793 2.569737 -0.967231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089107 0.000000 3 H 1.779198 1.090329 0.000000 4 H 1.770490 1.089868 1.766385 0.000000 5 C 2.161526 1.518732 2.145526 2.150917 0.000000 6 C 2.722159 2.528877 2.829845 3.472924 1.546167 7 H 2.451904 2.711840 3.161666 3.674169 2.136332 8 C 4.166298 3.909032 4.233918 4.719079 2.582407 9 H 4.372935 4.132718 4.685840 4.768475 2.701928 10 H 4.743714 4.261029 4.412244 5.000506 2.899471 11 C 5.075034 5.051680 5.295976 5.971538 3.922320 12 H 5.266706 5.242353 5.272090 6.244539 4.296064 13 H 4.948104 5.148426 5.515852 6.067269 4.169695 14 H 6.071705 5.983192 6.251132 6.841951 4.727905 15 C 3.462191 2.514362 2.752949 2.753994 1.514946 16 H 3.811830 2.836286 2.639740 3.223211 2.138277 17 H 4.293635 3.458120 3.786471 3.701615 2.161714 18 H 3.701416 2.683381 2.975048 2.473153 2.152478 19 O 2.735206 2.435936 3.381473 2.638595 1.477131 20 O 2.601717 2.830521 3.853053 3.118662 2.320693 21 O 3.140543 2.864078 2.595049 3.889519 2.399953 22 O 3.198449 3.343113 3.003481 4.421128 3.361523 23 H 2.876861 3.021267 2.477509 4.029852 3.452431 6 7 8 9 10 6 C 0.000000 7 H 1.092228 0.000000 8 C 1.519714 2.150254 0.000000 9 H 2.129208 2.555178 1.092075 0.000000 10 H 2.139936 3.040566 1.092609 1.755529 0.000000 11 C 2.532553 2.682937 1.522452 2.154949 2.157126 12 H 2.798129 2.986723 2.168825 3.067530 2.520528 13 H 2.800119 2.506347 2.167538 2.505213 3.068764 14 H 3.475764 3.705391 2.161755 2.493947 2.487439 15 C 2.560328 3.464467 3.045844 3.146282 2.805488 16 H 2.767600 3.767781 3.292864 3.702194 2.831570 17 H 2.853357 3.790904 2.763361 2.655985 2.359913 18 H 3.500151 4.275459 4.076246 4.028925 3.863647 19 O 2.434052 2.632574 2.980896 2.529057 3.498563 20 O 2.789737 2.442836 3.428525 2.966060 4.229864 21 O 1.426501 2.051942 2.403328 3.322738 2.573630 22 O 2.331322 2.277729 3.396732 4.286783 3.804822 23 H 2.824396 2.785800 4.099453 4.919843 4.442812 11 12 13 14 15 11 C 0.000000 12 H 1.089953 0.000000 13 H 1.091691 1.765428 0.000000 14 H 1.090373 1.764555 1.764686 0.000000 15 C 4.531646 4.861754 5.066130 5.127639 0.000000 16 H 4.639774 4.732249 5.302657 5.256582 1.089586 17 H 4.259402 4.733732 4.882893 4.644552 1.088912 18 H 5.577111 5.937795 6.045916 6.161552 1.089898 19 O 4.267210 4.938063 4.303621 4.920149 2.352708 20 O 4.367721 5.069588 4.075188 5.086726 3.550853 21 O 3.039222 2.762131 3.487168 3.994810 3.017586 22 O 3.550255 3.068947 3.673629 4.595199 4.279763 23 H 4.450847 4.013754 4.558953 5.499934 4.342153 16 17 18 19 20 16 H 0.000000 17 H 1.770273 0.000000 18 H 1.771266 1.768449 0.000000 19 O 3.315033 2.531138 2.654764 0.000000 20 O 4.407452 3.766272 3.867233 1.296081 0.000000 21 O 2.677472 3.501886 3.950576 3.674547 4.082617 22 O 3.974174 4.847197 5.108563 4.504133 4.547794 23 H 3.984819 5.087390 5.015345 4.678323 4.746424 21 22 23 21 O 0.000000 22 O 1.417267 0.000000 23 H 1.883383 0.964949 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.457938 1.384249 -1.400774 2 6 0 -1.657650 1.341428 -0.330991 3 1 0 -1.259058 2.235755 0.148719 4 1 0 -2.736529 1.324306 -0.177562 5 6 0 -1.025248 0.107622 0.288960 6 6 0 0.476552 0.010976 -0.065849 7 1 0 0.544085 -0.009925 -1.155786 8 6 0 1.191684 -1.197186 0.515925 9 1 0 0.565251 -2.075785 0.347778 10 1 0 1.278402 -1.070262 1.597667 11 6 0 2.568236 -1.416523 -0.096330 12 1 0 3.213827 -0.553813 0.067806 13 1 0 2.494603 -1.583763 -1.172619 14 1 0 3.050115 -2.288448 0.346901 15 6 0 -1.302444 0.015271 1.775464 16 1 0 -0.739328 0.789841 2.295214 17 1 0 -1.007907 -0.955531 2.171089 18 1 0 -2.364090 0.162118 1.973506 19 8 0 -1.683409 -1.093459 -0.264343 20 8 0 -1.546205 -1.211816 -1.547696 21 8 0 1.107745 1.201934 0.401182 22 8 0 1.609691 1.949340 -0.693386 23 1 0 1.009202 2.703739 -0.731074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5191967 1.0630176 0.8736109 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.4182386255 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 614.4019258590 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.51D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999660 -0.007100 -0.000298 -0.025071 Ang= -2.99 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998714 -0.001747 0.003096 0.050583 Ang= -5.81 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.180495720 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000057096 0.000204583 0.000304628 2 6 -0.000805942 -0.000644532 -0.000649688 3 1 -0.000341740 -0.000897419 -0.000194209 4 1 0.000317949 0.000239636 0.000003137 5 6 0.001723470 -0.000361610 -0.000968609 6 6 -0.002948198 -0.000710000 -0.002600068 7 1 0.000961432 0.000787436 0.001871956 8 6 -0.000801516 -0.000681408 0.001066437 9 1 0.000532511 0.000243110 0.000360610 10 1 0.000203875 -0.000125234 -0.000529279 11 6 0.000233631 0.000189888 0.000128299 12 1 -0.000432847 0.000105704 -0.000163746 13 1 -0.000018115 0.000171800 0.000593135 14 1 -0.000029430 0.000561120 -0.000359771 15 6 -0.000358686 -0.000236675 0.000519774 16 1 -0.000323264 -0.000286979 -0.000080395 17 1 -0.000036357 0.000452845 -0.000016956 18 1 0.000507596 -0.000114847 0.000111070 19 8 -0.000206469 0.001420235 0.002779395 20 8 -0.000422455 0.000089540 -0.002801191 21 8 0.001371065 -0.000453828 0.003028635 22 8 0.001067714 0.002253230 -0.003910626 23 1 -0.000251321 -0.002206595 0.001507461 ------------------------------------------------------------------- Cartesian Forces: Max 0.003910626 RMS 0.001147966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003506863 RMS 0.000780601 Search for a local minimum. Step number 21 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 8 12 11 14 13 16 15 18 17 20 19 21 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 -1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00106 0.00000 0.00262 0.00345 0.00396 Eigenvalues --- 0.00444 0.00521 0.00775 0.02623 0.03484 Eigenvalues --- 0.04111 0.04764 0.05251 0.05466 0.05532 Eigenvalues --- 0.05612 0.05634 0.05773 0.05794 0.06261 Eigenvalues --- 0.07587 0.07983 0.08482 0.12140 0.14213 Eigenvalues --- 0.15517 0.15917 0.15978 0.15991 0.16002 Eigenvalues --- 0.16004 0.16007 0.16077 0.16172 0.16798 Eigenvalues --- 0.17244 0.18129 0.19858 0.21342 0.25448 Eigenvalues --- 0.26647 0.27961 0.29025 0.29740 0.29807 Eigenvalues --- 0.30858 0.33062 0.33957 0.34026 0.34076 Eigenvalues --- 0.34136 0.34224 0.34266 0.34305 0.34338 Eigenvalues --- 0.34372 0.34471 0.34767 0.37061 0.41551 Eigenvalues --- 0.45468 0.54342 0.56870 RFO step: Lambda=-1.16627019D-03 EMin=-1.05879408D-03 I= 1 Eig= -1.06D-03 Dot1= -4.30D-05 I= 1 Stepn= -1.72D-01 RXN= 1.72D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.30D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.72D-01 in eigenvector direction(s). Step.Grad= -4.52D-05. Quartic linear search produced a step of 0.00059. Iteration 1 RMS(Cart)= 0.02583222 RMS(Int)= 0.00125673 Iteration 2 RMS(Cart)= 0.00120253 RMS(Int)= 0.00001793 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00001791 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05811 -0.00030 0.00000 -0.00119 -0.00119 2.05692 R2 2.06042 -0.00096 0.00000 -0.00313 -0.00313 2.05729 R3 2.05955 -0.00030 0.00000 -0.00150 -0.00150 2.05805 R4 2.86999 -0.00034 0.00000 -0.00076 -0.00076 2.86923 R5 2.92183 -0.00034 0.00000 0.00041 0.00042 2.92225 R6 2.86283 0.00056 0.00000 0.00040 0.00040 2.86323 R7 2.79137 -0.00091 0.00000 -0.00727 -0.00727 2.78411 R8 2.06401 -0.00188 0.00000 -0.00294 -0.00293 2.06108 R9 2.87184 0.00000 0.00000 -0.00247 -0.00247 2.86937 R10 2.69570 0.00090 0.00000 -0.00246 -0.00246 2.69323 R11 2.06372 -0.00055 0.00000 -0.00093 -0.00093 2.06280 R12 2.06473 -0.00053 0.00000 -0.00228 -0.00228 2.06245 R13 2.87702 -0.00054 0.00000 -0.00113 -0.00113 2.87589 R14 2.05971 -0.00021 0.00000 -0.00150 -0.00150 2.05822 R15 2.06300 -0.00061 0.00000 -0.00196 -0.00196 2.06103 R16 2.06051 -0.00063 0.00000 -0.00191 -0.00191 2.05860 R17 2.05902 -0.00042 0.00000 -0.00159 -0.00159 2.05743 R18 2.05775 -0.00041 0.00000 -0.00192 -0.00192 2.05583 R19 2.05961 -0.00050 0.00000 -0.00180 -0.00180 2.05781 R20 2.44924 0.00268 0.00000 0.00414 0.00414 2.45338 R21 2.67825 0.00229 0.00000 -0.00405 -0.00405 2.67419 R22 1.82349 -0.00182 0.00000 -0.00274 -0.00274 1.82075 A1 1.91015 0.00001 0.00000 -0.00195 -0.00195 1.90820 A2 1.89697 -0.00006 0.00000 -0.00088 -0.00088 1.89609 A3 1.93536 0.00020 0.00000 0.00054 0.00054 1.93590 A4 1.88897 -0.00006 0.00000 0.00042 0.00042 1.88939 A5 1.91191 -0.00041 0.00000 -0.00002 -0.00002 1.91189 A6 1.91981 0.00032 0.00000 0.00186 0.00186 1.92168 A7 1.94074 0.00042 0.00000 0.00599 0.00590 1.94664 A8 1.95398 0.00051 0.00000 0.00706 0.00698 1.96096 A9 1.89878 -0.00115 0.00000 -0.00763 -0.00760 1.89118 A10 1.98131 -0.00080 0.00000 0.00577 0.00569 1.98700 A11 1.87130 0.00088 0.00000 -0.00758 -0.00756 1.86374 A12 1.80951 0.00011 0.00000 -0.00604 -0.00600 1.80351 A13 1.86528 -0.00006 0.00000 -0.00837 -0.00838 1.85690 A14 2.00304 0.00054 0.00000 0.00072 0.00067 2.00371 A15 1.87807 0.00116 0.00001 0.00809 0.00808 1.88616 A16 1.91528 0.00040 0.00000 -0.00480 -0.00482 1.91046 A17 1.89160 -0.00036 0.00000 -0.00066 -0.00063 1.89097 A18 1.90728 -0.00169 -0.00001 0.00491 0.00487 1.91215 A19 1.88675 0.00107 -0.00001 -0.00149 -0.00149 1.88526 A20 1.90076 0.00063 0.00000 0.00315 0.00315 1.90391 A21 1.96715 -0.00226 0.00001 -0.00071 -0.00070 1.96645 A22 1.86651 -0.00038 0.00000 -0.00353 -0.00352 1.86299 A23 1.91859 0.00073 0.00000 -0.00047 -0.00047 1.91811 A24 1.92104 0.00032 0.00000 0.00282 0.00282 1.92386 A25 1.94009 -0.00049 0.00000 -0.00152 -0.00152 1.93857 A26 1.93645 -0.00011 0.00000 0.00066 0.00066 1.93711 A27 1.92978 0.00046 0.00000 0.00360 0.00359 1.93337 A28 1.88564 0.00011 0.00000 0.00065 0.00065 1.88630 A29 1.88595 0.00010 0.00000 -0.00323 -0.00323 1.88272 A30 1.88396 -0.00006 0.00000 -0.00029 -0.00030 1.88366 A31 1.90727 0.00007 0.00000 0.00043 0.00043 1.90770 A32 1.94052 0.00018 0.00000 0.00339 0.00339 1.94391 A33 1.92657 0.00023 0.00000 0.00135 0.00135 1.92792 A34 1.89724 -0.00016 0.00000 -0.00145 -0.00146 1.89578 A35 1.89754 -0.00017 0.00000 -0.00273 -0.00273 1.89481 A36 1.89397 -0.00016 0.00000 -0.00117 -0.00118 1.89279 A37 1.98012 -0.00018 0.00000 -0.00074 -0.00074 1.97938 A38 1.92212 -0.00183 0.00000 0.00352 0.00352 1.92564 A39 1.79472 -0.00351 0.00001 -0.00188 -0.00186 1.79285 D1 0.91674 0.00017 0.00000 -0.01498 -0.01499 0.90175 D2 -3.12967 -0.00016 0.00000 0.00342 0.00344 -3.12623 D3 -1.14030 -0.00044 0.00000 -0.00451 -0.00451 -1.14481 D4 -1.19337 0.00030 0.00000 -0.01287 -0.01289 -1.20626 D5 1.04340 -0.00004 0.00000 0.00553 0.00554 1.04895 D6 3.03278 -0.00031 0.00000 -0.00241 -0.00241 3.03037 D7 3.01558 0.00043 0.00000 -0.01451 -0.01452 3.00106 D8 -1.03083 0.00010 0.00000 0.00389 0.00391 -1.02692 D9 0.95854 -0.00018 0.00000 -0.00405 -0.00405 0.95450 D10 -1.01467 0.00046 -0.00002 0.00644 0.00644 -1.00823 D11 3.14080 -0.00036 -0.00001 0.01823 0.01823 -3.12416 D12 1.01390 0.00058 -0.00001 0.00546 0.00544 1.01934 D13 3.04654 0.00008 -0.00002 -0.01297 -0.01299 3.03355 D14 0.91883 -0.00074 -0.00001 -0.00118 -0.00121 0.91762 D15 -1.20807 0.00020 -0.00001 -0.01396 -0.01399 -1.22206 D16 1.05893 -0.00016 -0.00002 -0.00407 -0.00407 1.05485 D17 -1.06878 -0.00099 -0.00001 0.00772 0.00771 -1.06108 D18 3.08750 -0.00004 -0.00001 -0.00505 -0.00507 3.08242 D19 -1.23192 -0.00043 0.00000 -0.00748 -0.00749 -1.23941 D20 2.95699 -0.00039 0.00000 -0.00808 -0.00809 2.94890 D21 0.85409 -0.00046 0.00000 -0.00975 -0.00976 0.84433 D22 0.98313 -0.00010 0.00000 0.01151 0.01153 0.99466 D23 -1.11115 -0.00006 0.00000 0.01092 0.01093 -1.10021 D24 3.06914 -0.00013 0.00000 0.00925 0.00926 3.07840 D25 3.00748 0.00063 0.00000 0.00162 0.00162 3.00910 D26 0.91320 0.00066 0.00000 0.00102 0.00103 0.91423 D27 -1.18970 0.00060 0.00000 -0.00064 -0.00064 -1.19034 D28 1.07374 -0.00061 0.00005 0.04575 0.04580 1.11954 D29 -1.02676 -0.00097 0.00005 0.04721 0.04725 -0.97951 D30 -3.12741 -0.00051 0.00005 0.04714 0.04719 -3.08022 D31 0.79937 0.00020 -0.00004 -0.00109 -0.00113 0.79824 D32 -1.22262 -0.00026 -0.00004 0.00221 0.00218 -1.22044 D33 2.92349 0.00041 -0.00005 -0.00317 -0.00321 2.92028 D34 -1.30094 -0.00040 -0.00004 0.01285 0.01281 -1.28813 D35 2.96025 -0.00085 -0.00003 0.01615 0.01612 2.97637 D36 0.82317 -0.00019 -0.00004 0.01078 0.01073 0.83390 D37 2.91032 0.00081 -0.00004 0.01357 0.01354 2.92386 D38 0.88833 0.00035 -0.00003 0.01687 0.01684 0.90518 D39 -1.24875 0.00102 -0.00004 0.01150 0.01146 -1.23729 D40 -2.01449 0.00066 0.00013 0.01186 0.01201 -2.00248 D41 -0.00327 0.00101 0.00013 0.00591 0.00605 0.00278 D42 2.08333 0.00030 0.00013 0.00257 0.00268 2.08601 D43 1.04440 -0.00049 0.00002 0.01387 0.01388 1.05828 D44 -1.05434 -0.00023 0.00001 0.01362 0.01363 -1.04070 D45 3.13906 -0.00039 0.00001 0.01120 0.01121 -3.13291 D46 -3.13280 -0.00014 0.00001 0.01117 0.01118 -3.12162 D47 1.05165 0.00012 0.00001 0.01092 0.01093 1.06258 D48 -1.03814 -0.00004 0.00001 0.00850 0.00851 -1.02963 D49 -1.08125 0.00002 0.00001 0.00827 0.00828 -1.07297 D50 3.10320 0.00028 0.00001 0.00802 0.00803 3.11123 D51 1.01341 0.00012 0.00001 0.00560 0.00561 1.01902 D52 1.89100 -0.00077 0.00003 -0.13400 -0.13398 1.75702 Item Value Threshold Converged? Maximum Force 0.003507 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.126801 0.001800 NO RMS Displacement 0.025889 0.001200 NO Predicted change in Energy=-5.869715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.342305 1.366797 -1.541301 2 6 0 -1.559815 1.427976 -0.476534 3 1 0 -1.119145 2.336825 -0.070319 4 1 0 -2.639410 1.483784 -0.344476 5 6 0 -1.005594 0.221570 0.260186 6 6 0 0.488774 -0.005631 -0.066249 7 1 0 0.552611 -0.125983 -1.148382 8 6 0 1.113454 -1.210590 0.614492 9 1 0 0.427671 -2.052895 0.505948 10 1 0 1.199784 -1.011289 1.684065 11 6 0 2.473511 -1.571944 0.035092 12 1 0 3.179501 -0.750802 0.151605 13 1 0 2.396252 -1.803572 -1.027877 14 1 0 2.888818 -2.443936 0.538941 15 6 0 -1.309022 0.263071 1.744067 16 1 0 -0.709089 1.041569 2.212454 17 1 0 -1.080139 -0.686865 2.222348 18 1 0 -2.361185 0.488419 1.911309 19 8 0 -1.728734 -0.976283 -0.201106 20 8 0 -1.539683 -1.240798 -1.458008 21 8 0 1.204611 1.171971 0.297102 22 8 0 1.751308 1.789513 -0.852827 23 1 0 1.130678 2.506325 -1.024074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088477 0.000000 3 H 1.776104 1.088672 0.000000 4 H 1.768773 1.089072 1.764667 0.000000 5 C 2.161081 1.518333 2.143930 2.151316 0.000000 6 C 2.722533 2.533828 2.841218 3.475817 1.546388 7 H 2.444070 2.707123 3.165819 3.664234 2.129051 8 C 4.161864 3.911360 4.247071 4.718396 2.582048 9 H 4.361001 4.126964 4.689815 4.757973 2.699599 10 H 4.745575 4.270080 4.434541 5.007971 2.900183 11 C 5.067707 5.052623 5.310062 5.968543 3.920654 12 H 5.272275 5.253833 5.297268 6.252936 4.297943 13 H 4.928656 5.137835 5.515235 6.052408 4.163275 14 H 6.062300 5.984415 6.268224 6.838766 4.727479 15 C 3.465972 2.520113 2.761975 2.760813 1.515155 16 H 3.820656 2.846700 2.656480 3.234129 2.138145 17 H 4.295499 3.462168 3.794805 3.705622 2.163537 18 H 3.705426 2.688262 2.980959 2.481276 2.152916 19 O 2.726806 2.425872 3.371259 2.627131 1.473286 20 O 2.616380 2.843598 3.860301 3.142086 2.318611 21 O 3.147135 2.882031 2.625209 3.909648 2.406165 22 O 3.197363 3.351991 3.025123 4.430609 3.361213 23 H 2.771587 2.949812 2.449507 3.964973 3.381285 6 7 8 9 10 6 C 0.000000 7 H 1.090675 0.000000 8 C 1.518406 2.144444 0.000000 9 H 2.126601 2.542717 1.091585 0.000000 10 H 2.140205 3.037327 1.091403 1.751873 0.000000 11 C 2.530373 2.679789 1.521853 2.153713 2.157736 12 H 2.800492 2.996818 2.166615 3.064894 2.517055 13 H 2.792095 2.495564 2.166696 2.508005 3.068204 14 H 3.474449 3.698355 2.163046 2.492236 2.493315 15 C 2.565446 3.461691 3.052213 3.148450 2.814551 16 H 2.779206 3.774955 3.308680 3.712154 2.852580 17 H 2.857139 3.787121 2.769718 2.661871 2.364962 18 H 3.503868 4.269591 4.079397 4.026293 3.870564 19 O 2.424395 2.612446 2.966164 2.511792 3.483003 20 O 2.752684 2.390894 3.366794 2.896050 4.174922 21 O 1.425198 2.049198 2.405336 3.323704 2.586564 22 O 2.331360 2.278893 3.400073 4.285135 3.818964 23 H 2.763945 2.697898 4.062099 4.860213 4.439864 11 12 13 14 15 11 C 0.000000 12 H 1.089161 0.000000 13 H 1.090653 1.764365 0.000000 14 H 1.089364 1.761030 1.762839 0.000000 15 C 4.538219 4.869365 5.067913 5.138295 0.000000 16 H 4.658357 4.751928 5.313916 5.281507 1.088745 17 H 4.265663 4.736729 4.888383 4.655510 1.087896 18 H 5.580284 5.944025 6.043612 6.168033 1.088944 19 O 4.250819 4.926055 4.287594 4.901372 2.344324 20 O 4.294733 5.010155 3.999164 5.004694 3.545153 21 O 3.034439 2.760148 3.468347 3.996226 3.039434 22 O 3.550967 3.082502 3.654703 4.599243 4.294125 23 H 4.422364 4.023527 4.491870 5.480798 4.318209 16 17 18 19 20 16 H 0.000000 17 H 1.767840 0.000000 18 H 1.768074 1.766102 0.000000 19 O 3.307064 2.525385 2.647196 0.000000 20 O 4.401293 3.750073 3.875223 1.298272 0.000000 21 O 2.710687 3.518796 3.973388 3.669839 4.053765 22 O 4.001115 4.858626 5.123075 4.492778 4.514382 23 H 4.000671 5.061959 4.988139 4.580619 4.621694 21 22 23 21 O 0.000000 22 O 1.415123 0.000000 23 H 1.879221 0.963497 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.459214 1.374964 -1.412177 2 6 0 -1.678599 1.326815 -0.347125 3 1 0 -1.307216 2.227665 0.138417 4 1 0 -2.759053 1.289137 -0.215678 5 6 0 -1.033122 0.106366 0.284696 6 6 0 0.473504 0.022041 -0.053360 7 1 0 0.544104 0.001298 -1.141550 8 6 0 1.189015 -1.186780 0.523142 9 1 0 0.568781 -2.065918 0.338794 10 1 0 1.262146 -1.075166 1.606357 11 6 0 2.571370 -1.392555 -0.079176 12 1 0 3.213372 -0.533604 0.111369 13 1 0 2.509745 -1.536168 -1.158574 14 1 0 3.052536 -2.271095 0.349028 15 6 0 -1.335847 -0.004228 1.765176 16 1 0 -0.795662 0.773783 2.302078 17 1 0 -1.034716 -0.972072 2.160292 18 1 0 -2.401718 0.125525 1.946508 19 8 0 -1.664384 -1.098144 -0.282083 20 8 0 -1.458362 -1.237442 -1.556312 21 8 0 1.098822 1.214387 0.414057 22 8 0 1.594871 1.969034 -0.675446 23 1 0 0.921391 2.649013 -0.786709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5168541 1.0710837 0.8782725 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.1648015532 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 615.1484366801 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.48D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000265 0.006119 -0.005940 Ang= -0.98 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) = -537.180305125 A.U. after 15 cycles NFock= 15 Conv=0.96D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000099041 -0.000225716 -0.000309097 2 6 0.000253396 -0.000402830 0.000091712 3 1 0.000076603 0.000397880 0.000388079 4 1 -0.000067067 0.000222269 0.000211589 5 6 0.001902811 -0.001973567 -0.000558025 6 6 -0.002979085 -0.000227007 -0.002922053 7 1 0.001526483 0.000753755 0.001033285 8 6 -0.001068839 -0.001368974 0.001286483 9 1 0.000449102 -0.000013234 0.000235622 10 1 0.000597431 0.000270758 0.000241745 11 6 0.000456925 0.000704893 0.000502473 12 1 -0.000095871 0.000591760 -0.000372894 13 1 -0.000127765 0.000058409 -0.000027510 14 1 -0.000149681 -0.000065309 0.000110535 15 6 0.000231523 0.001470212 0.000325968 16 1 0.000122078 0.000231259 0.000164899 17 1 0.000284870 -0.000215186 -0.000228550 18 1 -0.000199472 -0.000021835 -0.000007323 19 8 -0.001208239 -0.001084353 -0.000159846 20 8 -0.001612890 0.000278216 -0.001251032 21 8 0.000519069 -0.000507570 0.004343059 22 8 0.001422462 0.001320246 -0.004001892 23 1 -0.000432884 -0.000194075 0.000902773 ------------------------------------------------------------------- Cartesian Forces: Max 0.004343059 RMS 0.001121264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003393544 RMS 0.000832810 Search for a local minimum. Step number 22 out of a maximum of 123 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 12 11 14 13 16 15 17 20 19 21 22 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 -1 -1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- -0.41626 0.00000 0.00173 0.00298 0.00368 Eigenvalues --- 0.00407 0.00448 0.00529 0.00918 0.03447 Eigenvalues --- 0.03977 0.04581 0.04814 0.05068 0.05375 Eigenvalues --- 0.05521 0.05584 0.05626 0.05775 0.05794 Eigenvalues --- 0.06414 0.07298 0.07677 0.08418 0.12074 Eigenvalues --- 0.14155 0.15415 0.15881 0.15974 0.15993 Eigenvalues --- 0.16001 0.16007 0.16030 0.16142 0.16302 Eigenvalues --- 0.16438 0.17095 0.18339 0.18871 0.20957 Eigenvalues --- 0.24645 0.26337 0.29080 0.29262 0.29615 Eigenvalues --- 0.29911 0.32548 0.33441 0.33953 0.34025 Eigenvalues --- 0.34098 0.34131 0.34228 0.34265 0.34301 Eigenvalues --- 0.34348 0.34374 0.34589 0.34908 0.37211 Eigenvalues --- 0.39170 0.50704 0.63595 Eigenvalue 2 is 1.04D-06 Eigenvector: D41 D40 D42 D30 D28 1 -0.51101 -0.48600 -0.46897 0.20677 0.20360 D29 D52 D48 D46 D51 1 0.19811 0.19623 0.11291 0.10907 0.10307 Use linear search instead of GDIIS. RFO step: Lambda=-4.16278707D-01 EMin=-4.16258266D-01 I= 1 Eig= -4.16D-01 Dot1= 5.02D-04 I= 1 Stepn= 1.72D-01 RXN= 1.72D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.02D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.72D-01 in eigenvector direction(s). Step.Grad= 1.22D-04. Quartic linear search produced a step of -0.90331. Maximum step size ( 0.069) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.04089512 RMS(Int)= 0.00170415 Iteration 2 RMS(Cart)= 0.00176480 RMS(Int)= 0.00002229 Iteration 3 RMS(Cart)= 0.00001382 RMS(Int)= 0.00001987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05692 0.00033 0.00108 -0.02458 -0.02350 2.03342 R2 2.05729 0.00051 0.00283 -0.02089 -0.01806 2.03923 R3 2.05805 0.00010 0.00136 -0.01779 -0.01643 2.04162 R4 2.86923 -0.00033 0.00068 -0.06046 -0.05978 2.80946 R5 2.92225 -0.00036 -0.00038 -0.03089 -0.03127 2.89098 R6 2.86323 0.00020 -0.00036 -0.05015 -0.05051 2.81272 R7 2.78411 0.00248 0.00656 0.00681 0.01337 2.79748 R8 2.06108 -0.00102 0.00265 -0.02775 -0.02510 2.03597 R9 2.86937 0.00077 0.00223 -0.05118 -0.04895 2.82042 R10 2.69323 0.00158 0.00222 -0.03834 -0.03612 2.65711 R11 2.06280 -0.00030 0.00084 -0.01966 -0.01882 2.04398 R12 2.06245 0.00033 0.00206 -0.02610 -0.02404 2.03841 R13 2.87589 -0.00031 0.00102 -0.04278 -0.04176 2.83413 R14 2.05822 0.00034 0.00135 -0.02113 -0.01978 2.03843 R15 2.06103 0.00002 0.00177 -0.02315 -0.02138 2.03966 R16 2.05860 0.00005 0.00172 -0.01923 -0.01750 2.04110 R17 2.05743 0.00030 0.00144 -0.01715 -0.01572 2.04171 R18 2.05583 0.00015 0.00173 -0.02398 -0.02224 2.03358 R19 2.05781 0.00019 0.00163 -0.02190 -0.02027 2.03753 R20 2.45338 0.00092 -0.00374 -0.00316 -0.00690 2.44648 R21 2.67419 0.00339 0.00366 0.01592 0.01958 2.69378 R22 1.82075 -0.00003 0.00248 -0.05267 -0.05019 1.77056 A1 1.90820 0.00023 0.00176 0.00760 0.00932 1.91752 A2 1.89609 0.00013 0.00079 0.00964 0.01038 1.90647 A3 1.93590 -0.00023 -0.00048 -0.01227 -0.01280 1.92310 A4 1.88939 -0.00014 -0.00038 0.00716 0.00676 1.89615 A5 1.91189 -0.00011 0.00002 -0.00591 -0.00593 1.90596 A6 1.92168 0.00013 -0.00168 -0.00555 -0.00726 1.91441 A7 1.94664 -0.00004 -0.00533 0.00126 -0.00401 1.94262 A8 1.96096 0.00040 -0.00631 -0.00412 -0.01036 1.95060 A9 1.89118 -0.00115 0.00686 -0.00011 0.00674 1.89792 A10 1.98700 -0.00136 -0.00514 0.00783 0.00271 1.98971 A11 1.86374 0.00205 0.00683 -0.00185 0.00495 1.86869 A12 1.80351 0.00021 0.00542 -0.00368 0.00172 1.80523 A13 1.85690 0.00046 0.00757 -0.00752 0.00003 1.85693 A14 2.00371 0.00086 -0.00060 0.00191 0.00135 2.00506 A15 1.88616 0.00007 -0.00730 0.01563 0.00835 1.89450 A16 1.91046 0.00032 0.00435 0.00454 0.00889 1.91934 A17 1.89097 -0.00012 0.00057 -0.00460 -0.00404 1.88692 A18 1.91215 -0.00157 -0.00440 -0.01014 -0.01450 1.89765 A19 1.88526 0.00115 0.00135 -0.00173 -0.00039 1.88487 A20 1.90391 0.00056 -0.00285 0.00290 0.00005 1.90396 A21 1.96645 -0.00218 0.00064 -0.00543 -0.00480 1.96165 A22 1.86299 -0.00024 0.00318 0.00253 0.00571 1.86870 A23 1.91811 0.00066 0.00043 0.00071 0.00113 1.91924 A24 1.92386 0.00017 -0.00255 0.00141 -0.00114 1.92272 A25 1.93857 -0.00025 0.00137 -0.01018 -0.00884 1.92974 A26 1.93711 -0.00018 -0.00059 -0.00676 -0.00738 1.92973 A27 1.93337 -0.00010 -0.00325 -0.00144 -0.00470 1.92867 A28 1.88630 0.00002 -0.00059 0.00866 0.00804 1.89434 A29 1.88272 0.00038 0.00291 0.00562 0.00852 1.89123 A30 1.88366 0.00017 0.00027 0.00507 0.00532 1.88898 A31 1.90770 0.00016 -0.00038 -0.00163 -0.00203 1.90567 A32 1.94391 -0.00056 -0.00306 -0.00341 -0.00649 1.93742 A33 1.92792 0.00005 -0.00122 -0.00950 -0.01075 1.91717 A34 1.89578 0.00013 0.00131 0.00412 0.00543 1.90121 A35 1.89481 -0.00001 0.00247 0.00427 0.00672 1.90154 A36 1.89279 0.00024 0.00106 0.00661 0.00763 1.90043 A37 1.97938 0.00158 0.00067 -0.01022 -0.00955 1.96982 A38 1.92564 -0.00114 -0.00318 -0.06612 -0.06930 1.85634 A39 1.79285 -0.00183 0.00168 -0.02676 -0.02508 1.76778 D1 0.90175 0.00113 0.01354 -0.00424 0.00929 0.91104 D2 -3.12623 -0.00043 -0.00311 0.00410 0.00100 -3.12523 D3 -1.14481 -0.00064 0.00408 -0.00264 0.00142 -1.14338 D4 -1.20626 0.00106 0.01164 -0.00199 0.00964 -1.19662 D5 1.04895 -0.00049 -0.00501 0.00635 0.00135 1.05030 D6 3.03037 -0.00071 0.00218 -0.00039 0.00177 3.03214 D7 3.00106 0.00122 0.01312 -0.00376 0.00936 3.01041 D8 -1.02692 -0.00033 -0.00353 0.00457 0.00106 -1.02586 D9 0.95450 -0.00055 0.00365 -0.00217 0.00149 0.95598 D10 -1.00823 0.00004 -0.00582 0.00510 -0.00075 -1.00898 D11 -3.12416 -0.00124 -0.01646 0.00357 -0.01291 -3.13707 D12 1.01934 0.00016 -0.00492 0.00357 -0.00134 1.01800 D13 3.03355 0.00068 0.01173 0.00302 0.01476 3.04831 D14 0.91762 -0.00060 0.00109 0.00149 0.00260 0.92023 D15 -1.22206 0.00080 0.01264 0.00149 0.01417 -1.20789 D16 1.05485 -0.00012 0.00368 0.00454 0.00819 1.06304 D17 -1.06108 -0.00140 -0.00696 0.00300 -0.00397 -1.06504 D18 3.08242 0.00000 0.00458 0.00301 0.00760 3.09003 D19 -1.23941 -0.00007 0.00677 -0.00217 0.00461 -1.23480 D20 2.94890 0.00002 0.00731 -0.00408 0.00325 2.95215 D21 0.84433 0.00005 0.00881 -0.00375 0.00507 0.84940 D22 0.99466 -0.00095 -0.01042 0.00275 -0.00769 0.98698 D23 -1.10021 -0.00086 -0.00987 0.00083 -0.00904 -1.10926 D24 3.07840 -0.00083 -0.00837 0.00117 -0.00722 3.07118 D25 3.00910 0.00097 -0.00147 0.00203 0.00056 3.00966 D26 0.91423 0.00106 -0.00093 0.00012 -0.00080 0.91343 D27 -1.19034 0.00109 0.00058 0.00045 0.00102 -1.18932 D28 1.11954 -0.00115 -0.04137 -0.00019 -0.04156 1.07798 D29 -0.97951 -0.00163 -0.04268 -0.00059 -0.04329 -1.02280 D30 -3.08022 -0.00111 -0.04263 -0.00687 -0.04949 -3.12971 D31 0.79824 0.00087 0.00102 -0.00575 -0.00472 0.79352 D32 -1.22044 0.00024 -0.00196 -0.00933 -0.01129 -1.23173 D33 2.92028 0.00111 0.00290 -0.00953 -0.00662 2.91366 D34 -1.28813 -0.00053 -0.01157 -0.00065 -0.01224 -1.30038 D35 2.97637 -0.00117 -0.01456 -0.00424 -0.01881 2.95756 D36 0.83390 -0.00030 -0.00969 -0.00443 -0.01414 0.81976 D37 2.92386 0.00036 -0.01223 0.00829 -0.00393 2.91993 D38 0.90518 -0.00027 -0.01522 0.00471 -0.01050 0.89468 D39 -1.23729 0.00060 -0.01035 0.00451 -0.00583 -1.24312 D40 -2.00248 0.00055 -0.01085 0.00326 -0.00761 -2.01009 D41 0.00278 0.00106 -0.00546 0.00016 -0.00535 -0.00257 D42 2.08601 0.00046 -0.00242 -0.00297 -0.00532 2.08068 D43 1.05828 -0.00066 -0.01254 0.00159 -0.01094 1.04734 D44 -1.04070 -0.00040 -0.01231 0.00198 -0.01034 -1.05104 D45 -3.13291 -0.00042 -0.01012 0.00100 -0.00912 3.14115 D46 -3.12162 -0.00019 -0.01010 -0.00374 -0.01384 -3.13546 D47 1.06258 0.00008 -0.00987 -0.00335 -0.01323 1.04935 D48 -1.02963 0.00005 -0.00769 -0.00433 -0.01202 -1.04165 D49 -1.07297 0.00002 -0.00748 0.00062 -0.00686 -1.07983 D50 3.11123 0.00028 -0.00725 0.00101 -0.00625 3.10498 D51 1.01902 0.00026 -0.00506 0.00003 -0.00504 1.01398 D52 1.75702 0.00031 0.12102 0.01471 0.13573 1.89275 Item Value Threshold Converged? Maximum Force 0.003394 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.163251 0.001800 NO RMS Displacement 0.041230 0.001200 NO Predicted change in Energy=-6.878331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.312281 1.335912 -1.502691 2 6 0 -1.532644 1.402479 -0.451564 3 1 0 -1.087351 2.294814 -0.039326 4 1 0 -2.603027 1.455925 -0.315030 5 6 0 -0.995513 0.213649 0.261493 6 6 0 0.484820 -0.003879 -0.057423 7 1 0 0.552783 -0.111505 -1.127269 8 6 0 1.105062 -1.183729 0.614006 9 1 0 0.428505 -2.021219 0.510103 10 1 0 1.197784 -0.980663 1.669336 11 6 0 2.443953 -1.532155 0.035010 12 1 0 3.128635 -0.705140 0.139093 13 1 0 2.352810 -1.772340 -1.013311 14 1 0 2.864477 -2.387911 0.542418 15 6 0 -1.300860 0.258955 1.717558 16 1 0 -0.705579 1.032196 2.181307 17 1 0 -1.077699 -0.682821 2.187985 18 1 0 -2.344759 0.484447 1.865803 19 8 0 -1.721756 -0.989066 -0.204899 20 8 0 -1.565726 -1.211535 -1.470681 21 8 0 1.196323 1.151338 0.311779 22 8 0 1.719587 1.703124 -0.893932 23 1 0 1.185309 2.466357 -0.993306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076039 0.000000 3 H 1.763952 1.079115 0.000000 4 H 1.758115 1.080378 1.754145 0.000000 5 C 2.114748 1.486700 2.104798 2.111808 0.000000 6 C 2.667098 2.490653 2.784966 3.425229 1.529840 7 H 2.390485 2.664157 3.108702 3.616034 2.105137 8 C 4.083203 3.844660 4.163386 4.645515 2.547419 9 H 4.283923 4.061110 4.607367 4.686316 2.661628 10 H 4.661405 4.199145 4.343975 4.931616 2.866872 11 C 4.969872 4.966101 5.207814 5.875641 3.863813 12 H 5.155878 5.149608 5.177460 6.142344 4.227026 13 H 4.830488 5.048940 5.415266 5.955638 4.096406 14 H 5.957737 5.889799 6.154939 6.738241 4.663320 15 C 3.395581 2.463018 2.697583 2.694400 1.488427 16 H 3.745955 2.784449 2.582860 3.164104 2.107076 17 H 4.213241 3.394506 3.718511 3.628491 2.126449 18 H 3.624604 2.621546 2.913422 2.401355 2.113672 19 O 2.693967 2.411659 3.348695 2.601298 1.480363 20 O 2.560224 2.805845 3.817343 3.086563 2.314459 21 O 3.101525 2.844824 2.577979 3.862735 2.384519 22 O 3.114106 3.295920 2.993217 4.368207 3.305346 23 H 2.788429 2.968601 2.470726 3.979011 3.377159 6 7 8 9 10 6 C 0.000000 7 H 1.077391 0.000000 8 C 1.492503 2.118187 0.000000 9 H 2.096406 2.518618 1.081626 0.000000 10 H 2.108109 2.998743 1.078682 1.737346 0.000000 11 C 2.486438 2.635463 1.499755 2.127658 2.127934 12 H 2.742288 2.931056 2.132941 3.026618 2.479061 13 H 2.744188 2.451828 2.133425 2.466918 3.026126 14 H 3.421430 3.648809 2.133241 2.463629 2.455231 15 C 2.531461 3.415592 3.014569 3.106097 2.789659 16 H 2.739054 3.719973 3.262696 3.660931 2.817181 17 H 2.818561 3.738419 2.737292 2.622069 2.352770 18 H 3.455978 4.208252 4.031262 3.975836 3.838588 19 O 2.421017 2.606608 2.949474 2.490017 3.469372 20 O 2.767756 2.411655 3.388186 2.925072 4.189272 21 O 1.406084 2.019845 2.356312 3.270167 2.527527 22 O 2.266772 2.169967 3.314429 4.184368 3.747711 23 H 2.732879 2.657707 3.989113 4.792841 4.355659 11 12 13 14 15 11 C 0.000000 12 H 1.078693 0.000000 13 H 1.079339 1.751815 0.000000 14 H 1.080102 1.750477 1.749578 0.000000 15 C 4.479137 4.800152 4.993307 5.073153 0.000000 16 H 4.593696 4.678694 5.236866 5.208492 1.080428 17 H 4.214108 4.678857 4.817027 4.599562 1.076125 18 H 5.509106 5.861288 5.953952 6.094089 1.078216 19 O 4.207806 4.870856 4.227190 4.852708 2.330354 20 O 4.295047 4.988470 3.984798 5.006308 3.520989 21 O 2.972258 2.685175 3.411924 3.919466 3.001414 22 O 3.443061 2.975280 3.534696 4.484466 4.246011 23 H 4.316216 3.888089 4.396591 5.361154 4.289807 16 17 18 19 20 16 H 0.000000 17 H 1.754937 0.000000 18 H 1.756839 1.752643 0.000000 19 O 3.288176 2.496896 2.616712 0.000000 20 O 4.371636 3.728746 3.823005 1.294620 0.000000 21 O 2.669562 3.472098 3.924156 3.655608 4.048363 22 O 3.973496 4.797474 5.061642 4.423290 4.429578 23 H 3.963641 5.015889 4.956194 4.583946 4.617681 21 22 23 21 O 0.000000 22 O 1.425486 0.000000 23 H 1.852739 0.936938 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.407843 1.364635 -1.372270 2 6 0 -1.628637 1.327989 -0.319764 3 1 0 -1.238771 2.208325 0.167577 4 1 0 -2.699832 1.302537 -0.181524 5 6 0 -1.015917 0.119009 0.291151 6 6 0 0.474119 0.022416 -0.041828 7 1 0 0.545322 0.010274 -1.116795 8 6 0 1.169094 -1.168903 0.528552 9 1 0 0.545954 -2.035301 0.352579 10 1 0 1.252240 -1.050559 1.597494 11 6 0 2.525340 -1.382492 -0.074971 12 1 0 3.157245 -0.526016 0.100310 13 1 0 2.446115 -1.538243 -1.140072 14 1 0 3.000190 -2.250133 0.359007 15 6 0 -1.318924 0.021594 1.745150 16 1 0 -0.771750 0.788528 2.274052 17 1 0 -1.035782 -0.940817 2.134561 18 1 0 -2.374419 0.167897 1.909697 19 8 0 -1.666925 -1.082987 -0.277064 20 8 0 -1.501255 -1.187220 -1.556802 21 8 0 1.113083 1.184488 0.425490 22 8 0 1.596996 1.868112 -0.727983 23 1 0 1.015689 2.602056 -0.763484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5694156 1.0846163 0.9041098 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 622.2422475556 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 622.2257496847 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.32D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002014 0.003786 0.001565 Ang= 0.52 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.002240 -0.002338 0.007511 Ang= 0.94 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.175637628 A.U. after 17 cycles NFock= 17 Conv=0.29D-08 -V/T= 2.0048 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000554221 0.001702182 -0.009042326 2 6 -0.004717658 0.004961330 -0.004574416 3 1 0.002037200 0.006299266 0.001773900 4 1 -0.006084521 0.002101466 -0.000216446 5 6 0.001949714 -0.011415649 -0.002328869 6 6 -0.009444409 -0.004636986 0.002897774 7 1 0.001489928 -0.001520683 -0.007139461 8 6 -0.003930440 -0.008247259 0.002932871 9 1 -0.003546004 -0.006018172 0.000660617 10 1 0.000590484 0.001304170 0.009069721 11 6 0.003664429 -0.001586735 0.000730014 12 1 0.005716551 0.005107636 -0.000345293 13 1 0.000671640 -0.001761301 -0.007594409 14 1 0.003611618 -0.004861521 0.002336681 15 6 -0.000272630 0.000625058 0.006695362 16 1 0.002713460 0.004092001 0.003608053 17 1 0.001404571 -0.006747025 0.005107698 18 1 -0.007025748 0.001415466 0.002968976 19 8 0.000440912 0.001571232 0.001608123 20 8 -0.001373394 -0.001579726 -0.004451795 21 8 0.007455286 0.009044535 -0.006203987 22 8 0.019226949 -0.013670048 0.005569366 23 1 -0.015132160 0.023820762 -0.004062154 ------------------------------------------------------------------- Cartesian Forces: Max 0.023820762 RMS 0.006349354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028464981 RMS 0.006108453 Search for a local minimum. Step number 23 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 12 11 14 13 16 15 18 17 20 19 22 23 21 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 -1 1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94679. Iteration 1 RMS(Cart)= 0.04068689 RMS(Int)= 0.00051260 Iteration 2 RMS(Cart)= 0.00077258 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03342 0.00884 0.02338 0.00000 0.02338 2.05680 R2 2.03923 0.00673 0.02006 0.00000 0.02006 2.05929 R3 2.04162 0.00611 0.01698 0.00000 0.01698 2.05860 R4 2.80946 0.02079 0.05731 0.00000 0.05731 2.86677 R5 2.89098 0.01071 0.02921 0.00000 0.02921 2.92019 R6 2.81272 0.01862 0.04745 0.00000 0.04745 2.86017 R7 2.79748 0.00136 -0.00578 0.00000 -0.00578 2.79170 R8 2.03597 0.00734 0.02655 0.00000 0.02655 2.06252 R9 2.82042 0.01902 0.04869 0.00000 0.04869 2.86911 R10 2.65711 0.02038 0.03653 0.00000 0.03653 2.69364 R11 2.04398 0.00681 0.01870 0.00000 0.01870 2.06267 R12 2.03841 0.00917 0.02492 0.00000 0.02492 2.06333 R13 2.83413 0.01480 0.04061 0.00000 0.04061 2.87474 R14 2.03843 0.00751 0.02015 0.00000 0.02015 2.05858 R15 2.03966 0.00771 0.02210 0.00000 0.02210 2.06175 R16 2.04110 0.00635 0.01838 0.00000 0.01838 2.05947 R17 2.04171 0.00597 0.01638 0.00000 0.01638 2.05810 R18 2.03358 0.00843 0.02288 0.00000 0.02288 2.05646 R19 2.03753 0.00751 0.02090 0.00000 0.02090 2.05843 R20 2.44648 0.00446 0.00261 0.00000 0.00261 2.44909 R21 2.69378 0.00416 -0.01471 0.00000 -0.01471 2.67907 R22 1.77056 0.02846 0.05012 0.00000 0.05012 1.82067 A1 1.91752 -0.00196 -0.00698 0.00000 -0.00698 1.91054 A2 1.90647 -0.00238 -0.00900 0.00000 -0.00899 1.89748 A3 1.92310 0.00310 0.01161 0.00000 0.01161 1.93471 A4 1.89615 -0.00174 -0.00680 0.00000 -0.00680 1.88935 A5 1.90596 0.00081 0.00563 0.00000 0.00563 1.91159 A6 1.91441 0.00210 0.00511 0.00000 0.00511 1.91953 A7 1.94262 0.00065 -0.00178 0.00000 -0.00178 1.94084 A8 1.95060 0.00164 0.00320 0.00000 0.00320 1.95380 A9 1.89792 -0.00175 0.00081 0.00000 0.00082 1.89873 A10 1.98971 -0.00205 -0.00795 0.00000 -0.00795 1.98176 A11 1.86869 0.00100 0.00247 0.00000 0.00247 1.87116 A12 1.80523 0.00041 0.00405 0.00000 0.00405 1.80928 A13 1.85693 0.00080 0.00791 0.00000 0.00790 1.86484 A14 2.00506 0.00037 -0.00191 0.00000 -0.00191 2.00315 A15 1.89450 -0.00166 -0.01556 0.00000 -0.01556 1.87895 A16 1.91934 -0.00078 -0.00385 0.00000 -0.00385 1.91549 A17 1.88692 -0.00007 0.00443 0.00000 0.00442 1.89135 A18 1.89765 0.00127 0.00912 0.00000 0.00912 1.90677 A19 1.88487 0.00123 0.00178 0.00000 0.00178 1.88665 A20 1.90396 -0.00019 -0.00303 0.00000 -0.00303 1.90093 A21 1.96165 -0.00021 0.00521 0.00000 0.00521 1.96686 A22 1.86870 -0.00049 -0.00207 0.00000 -0.00207 1.86663 A23 1.91924 -0.00022 -0.00062 0.00000 -0.00062 1.91862 A24 1.92272 -0.00012 -0.00159 0.00000 -0.00159 1.92113 A25 1.92974 0.00152 0.00980 0.00000 0.00980 1.93954 A26 1.92973 0.00121 0.00636 0.00000 0.00636 1.93610 A27 1.92867 0.00132 0.00105 0.00000 0.00105 1.92972 A28 1.89434 -0.00161 -0.00823 0.00000 -0.00823 1.88611 A29 1.89123 -0.00137 -0.00501 0.00000 -0.00501 1.88623 A30 1.88898 -0.00123 -0.00476 0.00000 -0.00476 1.88422 A31 1.90567 0.00092 0.00152 0.00000 0.00152 1.90719 A32 1.93742 0.00157 0.00294 0.00000 0.00294 1.94035 A33 1.91717 0.00224 0.00890 0.00000 0.00890 1.92607 A34 1.90121 -0.00141 -0.00376 0.00000 -0.00376 1.89745 A35 1.90154 -0.00159 -0.00378 0.00000 -0.00378 1.89776 A36 1.90043 -0.00183 -0.00611 0.00000 -0.00611 1.89432 A37 1.96982 0.00432 0.00975 0.00000 0.00975 1.97957 A38 1.85634 0.02634 0.06228 0.00000 0.06228 1.91862 A39 1.76778 0.00276 0.02551 0.00000 0.02551 1.79328 D1 0.91104 0.00040 0.00539 0.00000 0.00539 0.91644 D2 -3.12523 -0.00049 -0.00421 0.00000 -0.00421 -3.12943 D3 -1.14338 -0.00012 0.00292 0.00000 0.00292 -1.14046 D4 -1.19662 0.00038 0.00307 0.00000 0.00307 -1.19354 D5 1.05030 -0.00052 -0.00653 0.00000 -0.00653 1.04377 D6 3.03214 -0.00015 0.00060 0.00000 0.00060 3.03274 D7 3.01041 0.00075 0.00489 0.00000 0.00489 3.01530 D8 -1.02586 -0.00014 -0.00471 0.00000 -0.00471 -1.03057 D9 0.95598 0.00023 0.00242 0.00000 0.00242 0.95840 D10 -1.00898 0.00065 -0.00539 0.00000 -0.00539 -1.01437 D11 -3.13707 0.00083 -0.00503 0.00000 -0.00504 3.14108 D12 1.01800 0.00017 -0.00388 0.00000 -0.00388 1.01411 D13 3.04831 -0.00046 -0.00168 0.00000 -0.00168 3.04664 D14 0.92023 -0.00028 -0.00132 0.00000 -0.00132 0.91890 D15 -1.20789 -0.00094 -0.00017 0.00000 -0.00017 -1.20806 D16 1.06304 -0.00049 -0.00390 0.00000 -0.00390 1.05915 D17 -1.06504 -0.00031 -0.00354 0.00000 -0.00354 -1.06859 D18 3.09003 -0.00097 -0.00239 0.00000 -0.00239 3.08763 D19 -1.23480 -0.00053 0.00273 0.00000 0.00273 -1.23207 D20 2.95215 -0.00035 0.00458 0.00000 0.00458 2.95673 D21 0.84940 -0.00056 0.00444 0.00000 0.00444 0.85384 D22 0.98698 0.00007 -0.00364 0.00000 -0.00364 0.98334 D23 -1.10926 0.00024 -0.00179 0.00000 -0.00179 -1.11105 D24 3.07118 0.00004 -0.00193 0.00000 -0.00193 3.06925 D25 3.00966 0.00053 -0.00207 0.00000 -0.00207 3.00760 D26 0.91343 0.00070 -0.00022 0.00000 -0.00022 0.91321 D27 -1.18932 0.00050 -0.00036 0.00000 -0.00036 -1.18968 D28 1.07798 -0.00113 -0.00402 0.00000 -0.00402 1.07397 D29 -1.02280 -0.00151 -0.00375 0.00000 -0.00376 -1.02655 D30 -3.12971 0.00017 0.00217 0.00000 0.00217 -3.12754 D31 0.79352 0.00056 0.00554 0.00000 0.00554 0.79906 D32 -1.23173 0.00056 0.00863 0.00000 0.00863 -1.22310 D33 2.91366 0.00099 0.00931 0.00000 0.00931 2.92296 D34 -1.30038 -0.00016 -0.00054 0.00000 -0.00054 -1.30091 D35 2.95756 -0.00015 0.00255 0.00000 0.00255 2.96011 D36 0.81976 0.00028 0.00323 0.00000 0.00323 0.82299 D37 2.91993 -0.00038 -0.00910 0.00000 -0.00910 2.91083 D38 0.89468 -0.00037 -0.00601 0.00000 -0.00601 0.88867 D39 -1.24312 0.00006 -0.00533 0.00000 -0.00533 -1.24845 D40 -2.01009 0.00099 -0.00416 0.00000 -0.00416 -2.01425 D41 -0.00257 0.00104 -0.00066 0.00000 -0.00066 -0.00323 D42 2.08068 0.00078 0.00251 0.00000 0.00250 2.08319 D43 1.04734 -0.00080 -0.00278 0.00000 -0.00278 1.04456 D44 -1.05104 -0.00057 -0.00312 0.00000 -0.00312 -1.05416 D45 3.14115 -0.00066 -0.00198 0.00000 -0.00198 3.13917 D46 -3.13546 0.00047 0.00251 0.00000 0.00251 -3.13294 D47 1.04935 0.00071 0.00218 0.00000 0.00218 1.05152 D48 -1.04165 0.00061 0.00332 0.00000 0.00332 -1.03833 D49 -1.07983 -0.00033 -0.00135 0.00000 -0.00135 -1.08117 D50 3.10498 -0.00009 -0.00168 0.00000 -0.00168 3.10329 D51 1.01398 -0.00019 -0.00054 0.00000 -0.00054 1.01344 D52 1.89275 0.00088 -0.00166 0.00000 -0.00166 1.89109 Item Value Threshold Converged? Maximum Force 0.028465 0.000450 NO RMS Force 0.006108 0.000300 NO Maximum Displacement 0.184943 0.001800 NO RMS Displacement 0.040667 0.001200 NO Predicted change in Energy=-1.492359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.350963 1.354809 -1.544595 2 6 0 -1.559457 1.418422 -0.478234 3 1 0 -1.107333 2.323415 -0.073160 4 1 0 -2.637595 1.482575 -0.336052 5 6 0 -1.011421 0.207086 0.252311 6 6 0 0.482241 -0.014908 -0.075775 7 1 0 0.553964 -0.134409 -1.158278 8 6 0 1.114615 -1.209751 0.615301 9 1 0 0.434274 -2.057604 0.516835 10 1 0 1.203661 -0.995309 1.682194 11 6 0 2.476278 -1.567956 0.039324 12 1 0 3.174205 -0.737091 0.135515 13 1 0 2.397201 -1.822656 -1.018612 14 1 0 2.898760 -2.426510 0.560972 15 6 0 -1.302793 0.262019 1.736519 16 1 0 -0.694715 1.041387 2.193643 17 1 0 -1.073581 -0.686871 2.217475 18 1 0 -2.353528 0.492314 1.908106 19 8 0 -1.741986 -0.993663 -0.202550 20 8 0 -1.604671 -1.231176 -1.469182 21 8 0 1.186385 1.168271 0.293106 22 8 0 1.739571 1.780615 -0.859677 23 1 0 1.189740 2.564225 -0.968731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088412 0.000000 3 H 1.778391 1.089732 0.000000 4 H 1.769837 1.089363 1.765737 0.000000 5 C 2.159033 1.517028 2.143357 2.148833 0.000000 6 C 2.719226 2.526844 2.827456 3.470386 1.545298 7 H 2.448623 2.709297 3.158843 3.671068 2.134668 8 C 4.161874 3.905608 4.230165 4.715164 2.580546 9 H 4.368194 4.128908 4.681664 4.764101 2.699783 10 H 4.739337 4.257742 4.408615 4.996846 2.897742 11 C 5.069430 5.047125 5.291284 5.966434 3.919206 12 H 5.260794 5.237412 5.267049 6.239095 4.292386 13 H 4.941829 5.143125 5.510494 6.061321 4.165790 14 H 6.065635 5.978223 6.246014 6.836433 4.724470 15 C 3.458644 2.511629 2.750000 2.750819 1.513535 16 H 3.808322 2.833525 2.636711 3.220060 2.136616 17 H 4.289355 3.454733 3.782852 3.697720 2.159836 18 H 3.697320 2.680083 2.971759 2.469323 2.150410 19 O 2.733003 2.434640 3.379724 2.636606 1.477303 20 O 2.599494 2.829203 3.851148 3.116947 2.320363 21 O 3.138482 2.863073 2.594156 3.888116 2.399143 22 O 3.194029 3.340699 3.003015 4.418438 3.358640 23 H 2.872190 3.018532 2.477212 4.027250 3.448500 6 7 8 9 10 6 C 0.000000 7 H 1.091438 0.000000 8 C 1.518266 2.148551 0.000000 9 H 2.127461 2.553235 1.091519 0.000000 10 H 2.138244 3.038344 1.091868 1.754562 0.000000 11 C 2.530096 2.680410 1.521244 2.153498 2.155574 12 H 2.795150 2.983754 2.166913 3.065352 2.518320 13 H 2.797135 2.503439 2.165722 2.503174 3.066495 14 H 3.472871 3.702380 2.160237 2.492335 2.485726 15 C 2.558797 3.461871 3.044191 3.144150 2.804663 16 H 2.766088 3.765245 3.291271 3.700006 2.830820 17 H 2.851510 3.788116 2.761986 2.654187 2.359553 18 H 3.497806 4.271885 4.073866 4.026109 3.862337 19 O 2.433356 2.631182 2.979219 2.526973 3.497013 20 O 2.788565 2.441160 3.426375 2.963873 4.227710 21 O 1.425414 2.050231 2.400823 3.319939 2.571176 22 O 2.327936 2.272035 3.392406 4.281414 3.801849 23 H 2.819548 2.778986 4.093617 4.913139 4.438229 11 12 13 14 15 11 C 0.000000 12 H 1.089354 0.000000 13 H 1.091034 1.764709 0.000000 14 H 1.089827 1.763808 1.763884 0.000000 15 C 4.528869 4.858492 5.062269 5.124758 0.000000 16 H 4.637344 4.729420 5.299177 5.254045 1.089098 17 H 4.257012 4.730831 4.879405 4.642180 1.088231 18 H 5.573516 5.933746 6.041042 6.157989 1.089276 19 O 4.264044 4.934476 4.299542 4.916558 2.351514 20 O 4.363847 5.065258 4.070362 5.082445 3.549265 21 O 3.035650 2.758019 3.483149 3.990794 3.016743 22 O 3.544554 3.063890 3.666238 4.589320 4.278124 23 H 4.443678 4.007012 4.550294 5.492556 4.339499 16 17 18 19 20 16 H 0.000000 17 H 1.769458 0.000000 18 H 1.770501 1.767611 0.000000 19 O 3.313600 2.529310 2.652731 0.000000 20 O 4.405548 3.764275 3.864878 1.296004 0.000000 21 O 2.677065 3.500313 3.949193 3.673553 4.080809 22 O 3.974288 4.844705 5.106251 4.499964 4.541623 23 H 3.983819 5.083714 5.012360 4.673395 4.739647 21 22 23 21 O 0.000000 22 O 1.417704 0.000000 23 H 1.881736 0.963458 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.455177 1.383363 -1.399199 2 6 0 -1.656041 1.340816 -0.330328 3 1 0 -1.257870 2.234348 0.149855 4 1 0 -2.734520 1.323293 -0.177726 5 6 0 -1.024763 0.108259 0.289078 6 6 0 0.476418 0.011560 -0.064549 7 1 0 0.544160 -0.008806 -1.153692 8 6 0 1.190400 -1.195783 0.516557 9 1 0 0.564094 -2.073689 0.347929 10 1 0 1.276922 -1.069388 1.597627 11 6 0 2.565866 -1.414851 -0.095233 12 1 0 3.210773 -0.552512 0.069560 13 1 0 2.491936 -1.581409 -1.170941 14 1 0 3.047318 -2.286603 0.347459 15 6 0 -1.303384 0.015554 1.773856 16 1 0 -0.741082 0.789657 2.294160 17 1 0 -1.009515 -0.954845 2.169097 18 1 0 -2.364725 0.162409 1.970100 19 8 0 -1.682604 -1.092805 -0.265102 20 8 0 -1.543874 -1.210337 -1.548288 21 8 0 1.108098 1.200920 0.402579 22 8 0 1.609244 1.945033 -0.695161 23 1 0 1.009795 2.698359 -0.732737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5218094 1.0641296 0.8751822 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.8255976296 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 614.8092744608 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 0.000207 0.000111 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001937 -0.003579 -0.001455 Ang= -0.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.180510373 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000077296 0.000283710 -0.000175166 2 6 -0.000984419 -0.000401822 -0.000825964 3 1 -0.000218406 -0.000524755 -0.000096045 4 1 -0.000013704 0.000338114 -0.000006540 5 6 0.001710688 -0.000900850 -0.001035647 6 6 -0.003240094 -0.000893473 -0.002306875 7 1 0.001000364 0.000677667 0.001403372 8 6 -0.000958361 -0.001045749 0.001141206 9 1 0.000321772 -0.000081697 0.000378652 10 1 0.000221124 -0.000047318 -0.000037404 11 6 0.000386164 0.000109047 0.000168003 12 1 -0.000113640 0.000362658 -0.000175741 13 1 0.000022689 0.000067941 0.000172700 14 1 0.000158611 0.000281784 -0.000216881 15 6 -0.000346459 -0.000191575 0.000801018 16 1 -0.000162512 -0.000058846 0.000108656 17 1 0.000040052 0.000084485 0.000248775 18 1 0.000121859 -0.000034188 0.000265374 19 8 -0.000172434 0.001430387 0.002717965 20 8 -0.000472766 0.000000461 -0.002885861 21 8 0.001682814 0.000020965 0.002519857 22 8 0.001895676 0.001466970 -0.003394673 23 1 -0.000956316 -0.000943917 0.001231219 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394673 RMS 0.001078050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003177405 RMS 0.000733751 Search for a local minimum. Step number 24 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 8 12 11 14 13 16 15 18 17 20 19 22 23 21 24 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 -1 1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00260 0.00360 0.00395 0.00444 Eigenvalues --- 0.00514 0.00598 0.00944 0.03499 0.04058 Eigenvalues --- 0.04562 0.04773 0.05304 0.05495 0.05548 Eigenvalues --- 0.05615 0.05681 0.05782 0.05806 0.06333 Eigenvalues --- 0.07645 0.08226 0.08572 0.12149 0.14531 Eigenvalues --- 0.15713 0.15949 0.15987 0.16000 0.16005 Eigenvalues --- 0.16013 0.16029 0.16178 0.16195 0.16832 Eigenvalues --- 0.17758 0.18125 0.20032 0.22742 0.25878 Eigenvalues --- 0.27110 0.28980 0.29432 0.29842 0.31117 Eigenvalues --- 0.33034 0.33833 0.33963 0.34036 0.34127 Eigenvalues --- 0.34194 0.34222 0.34270 0.34309 0.34366 Eigenvalues --- 0.34474 0.35046 0.35219 0.37172 0.39809 Eigenvalues --- 0.44787 0.52377 0.55264 RFO step: Lambda=-7.88709113D-04 EMin= 1.77398182D-07 Quartic linear search produced a step of -0.00130. Maximum step size ( 0.069) exceeded in Quadratic search. -- Step size scaled by 0.682 Iteration 1 RMS(Cart)= 0.07391886 RMS(Int)= 0.01692798 Iteration 2 RMS(Cart)= 0.03533572 RMS(Int)= 0.00129048 Iteration 3 RMS(Cart)= 0.00173582 RMS(Int)= 0.00002318 Iteration 4 RMS(Cart)= 0.00000381 RMS(Int)= 0.00002314 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05680 0.00017 0.00000 -0.00023 -0.00023 2.05657 R2 2.05929 -0.00056 0.00000 0.00250 0.00251 2.06180 R3 2.05860 0.00003 0.00000 -0.00011 -0.00011 2.05849 R4 2.86677 0.00070 0.00000 -0.00344 -0.00344 2.86333 R5 2.92019 0.00022 0.00000 0.00094 0.00094 2.92113 R6 2.86017 0.00146 0.00000 -0.00561 -0.00560 2.85456 R7 2.79170 -0.00079 0.00000 0.00054 0.00054 2.79224 R8 2.06252 -0.00140 0.00000 0.00002 0.00002 2.06254 R9 2.86911 0.00094 0.00000 -0.00439 -0.00438 2.86472 R10 2.69364 0.00184 0.00000 -0.00622 -0.00622 2.68742 R11 2.06267 -0.00017 0.00000 0.00002 0.00002 2.06269 R12 2.06333 -0.00003 0.00000 -0.00004 -0.00004 2.06329 R13 2.87474 0.00023 0.00000 -0.00389 -0.00388 2.87085 R14 2.05858 0.00019 0.00000 0.00044 0.00044 2.05902 R15 2.06175 -0.00018 0.00000 0.00002 0.00003 2.06178 R16 2.05947 -0.00026 0.00000 0.00027 0.00027 2.05975 R17 2.05810 -0.00009 0.00000 0.00017 0.00017 2.05827 R18 2.05646 0.00005 0.00000 -0.00055 -0.00055 2.05591 R19 2.05843 -0.00008 0.00000 0.00003 0.00003 2.05846 R20 2.44909 0.00277 0.00000 0.00390 0.00390 2.45299 R21 2.67907 0.00235 0.00000 -0.00784 -0.00784 2.67123 R22 1.82067 -0.00036 0.00000 0.00208 0.00208 1.82275 A1 1.91054 -0.00009 0.00000 0.00253 0.00253 1.91307 A2 1.89748 -0.00018 0.00000 0.00098 0.00097 1.89845 A3 1.93471 0.00035 0.00000 -0.00026 -0.00026 1.93446 A4 1.88935 -0.00015 0.00000 -0.00520 -0.00520 1.88415 A5 1.91159 -0.00035 0.00000 0.00068 0.00068 1.91227 A6 1.91953 0.00041 0.00000 0.00116 0.00116 1.92069 A7 1.94084 0.00043 0.00000 -0.00321 -0.00321 1.93763 A8 1.95380 0.00056 0.00000 0.00089 0.00089 1.95469 A9 1.89873 -0.00118 0.00000 -0.00146 -0.00146 1.89727 A10 1.98176 -0.00087 0.00000 0.00150 0.00150 1.98326 A11 1.87116 0.00089 0.00000 0.00178 0.00177 1.87293 A12 1.80928 0.00012 0.00000 0.00072 0.00072 1.81000 A13 1.86484 -0.00001 0.00000 -0.00025 -0.00033 1.86450 A14 2.00315 0.00054 0.00000 -0.00404 -0.00397 1.99918 A15 1.87895 0.00102 0.00000 0.02129 0.02125 1.90019 A16 1.91549 0.00034 0.00000 -0.00245 -0.00245 1.91304 A17 1.89135 -0.00035 0.00000 0.00547 0.00534 1.89669 A18 1.90677 -0.00153 0.00000 -0.01865 -0.01862 1.88816 A19 1.88665 0.00108 0.00000 -0.00685 -0.00685 1.87980 A20 1.90093 0.00059 0.00000 0.00575 0.00572 1.90664 A21 1.96686 -0.00216 0.00000 0.00078 0.00075 1.96760 A22 1.86663 -0.00039 0.00000 -0.00590 -0.00588 1.86075 A23 1.91862 0.00068 0.00000 -0.00206 -0.00206 1.91656 A24 1.92113 0.00030 0.00000 0.00771 0.00768 1.92880 A25 1.93954 -0.00039 0.00000 0.00025 0.00025 1.93979 A26 1.93610 -0.00004 0.00000 -0.00059 -0.00059 1.93551 A27 1.92972 0.00050 0.00000 -0.00050 -0.00050 1.92922 A28 1.88611 0.00002 0.00000 0.00404 0.00404 1.89015 A29 1.88623 0.00002 0.00000 -0.00200 -0.00200 1.88422 A30 1.88422 -0.00012 0.00000 -0.00118 -0.00119 1.88304 A31 1.90719 0.00012 0.00000 -0.00157 -0.00157 1.90561 A32 1.94035 0.00025 0.00000 -0.00026 -0.00026 1.94009 A33 1.92607 0.00033 0.00000 0.00125 0.00125 1.92732 A34 1.89745 -0.00022 0.00000 0.00072 0.00072 1.89817 A35 1.89776 -0.00025 0.00000 -0.00023 -0.00023 1.89753 A36 1.89432 -0.00025 0.00000 0.00011 0.00011 1.89442 A37 1.97957 0.00006 0.00000 -0.00117 -0.00117 1.97840 A38 1.91862 -0.00047 0.00000 0.00718 0.00719 1.92581 A39 1.79328 -0.00318 0.00000 0.01695 0.01696 1.81024 D1 0.91644 0.00019 0.00000 0.00599 0.00599 0.92243 D2 -3.12943 -0.00018 0.00000 0.00611 0.00611 -3.12333 D3 -1.14046 -0.00042 0.00000 0.00661 0.00661 -1.13386 D4 -1.19354 0.00030 0.00000 0.00255 0.00255 -1.19099 D5 1.04377 -0.00006 0.00000 0.00267 0.00267 1.04644 D6 3.03274 -0.00031 0.00000 0.00317 0.00317 3.03591 D7 3.01530 0.00045 0.00000 0.00780 0.00780 3.02310 D8 -1.03057 0.00009 0.00000 0.00792 0.00792 -1.02265 D9 0.95840 -0.00016 0.00000 0.00842 0.00842 0.96682 D10 -1.01437 0.00047 0.00000 -0.04319 -0.04321 -1.05758 D11 3.14108 -0.00030 0.00000 -0.03729 -0.03730 3.10378 D12 1.01411 0.00056 0.00000 -0.02645 -0.02642 0.98770 D13 3.04664 0.00006 0.00000 -0.04293 -0.04294 3.00369 D14 0.91890 -0.00072 0.00000 -0.03703 -0.03704 0.88187 D15 -1.20806 0.00014 0.00000 -0.02618 -0.02615 -1.23422 D16 1.05915 -0.00018 0.00000 -0.04569 -0.04571 1.01344 D17 -1.06859 -0.00095 0.00000 -0.03979 -0.03980 -1.10839 D18 3.08763 -0.00009 0.00000 -0.02895 -0.02892 3.05871 D19 -1.23207 -0.00043 0.00000 0.00389 0.00389 -1.22818 D20 2.95673 -0.00039 0.00000 0.00419 0.00419 2.96092 D21 0.85384 -0.00046 0.00000 0.00339 0.00339 0.85723 D22 0.98334 -0.00009 0.00000 0.00149 0.00149 0.98483 D23 -1.11105 -0.00005 0.00000 0.00179 0.00179 -1.10926 D24 3.06925 -0.00012 0.00000 0.00099 0.00099 3.07024 D25 3.00760 0.00062 0.00000 0.00477 0.00477 3.01237 D26 0.91321 0.00066 0.00000 0.00507 0.00507 0.91828 D27 -1.18968 0.00059 0.00000 0.00427 0.00427 -1.18541 D28 1.07397 -0.00063 0.00000 0.00506 0.00506 1.07903 D29 -1.02655 -0.00100 0.00000 0.00869 0.00869 -1.01786 D30 -3.12754 -0.00048 0.00000 0.00578 0.00578 -3.12175 D31 0.79906 0.00022 0.00000 -0.05928 -0.05931 0.73976 D32 -1.22310 -0.00022 0.00000 -0.05167 -0.05167 -1.27478 D33 2.92296 0.00044 0.00000 -0.06612 -0.06614 2.85682 D34 -1.30091 -0.00039 0.00000 -0.05437 -0.05436 -1.35527 D35 2.96011 -0.00082 0.00000 -0.04675 -0.04673 2.91338 D36 0.82299 -0.00017 0.00000 -0.06121 -0.06120 0.76179 D37 2.91083 0.00076 0.00000 -0.04839 -0.04839 2.86244 D38 0.88867 0.00032 0.00000 -0.04077 -0.04076 0.84791 D39 -1.24845 0.00097 0.00000 -0.05522 -0.05523 -1.30368 D40 -2.01425 0.00068 0.00000 0.29305 0.29294 -1.72131 D41 -0.00323 0.00101 0.00000 0.30654 0.30661 0.30338 D42 2.08319 0.00033 0.00000 0.29601 0.29606 2.37925 D43 1.04456 -0.00051 0.00000 0.01155 0.01155 1.05611 D44 -1.05416 -0.00025 0.00000 0.00667 0.00668 -1.04748 D45 3.13917 -0.00041 0.00000 0.00886 0.00887 -3.13514 D46 -3.13294 -0.00011 0.00000 0.00190 0.00190 -3.13104 D47 1.05152 0.00015 0.00000 -0.00298 -0.00297 1.04855 D48 -1.03833 0.00000 0.00000 -0.00078 -0.00078 -1.03911 D49 -1.08117 0.00001 0.00000 -0.00192 -0.00193 -1.08310 D50 3.10329 0.00026 0.00000 -0.00680 -0.00681 3.09649 D51 1.01344 0.00011 0.00000 -0.00460 -0.00461 1.00883 D52 1.89109 -0.00068 0.00000 -0.03795 -0.03795 1.85314 Item Value Threshold Converged? Maximum Force 0.003177 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.581488 0.001800 NO RMS Displacement 0.102587 0.001200 NO Predicted change in Energy=-4.768867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.283998 1.364109 -1.561837 2 6 0 -1.500021 1.428423 -0.497142 3 1 0 -1.040534 2.327604 -0.083918 4 1 0 -2.577891 1.509879 -0.362425 5 6 0 -0.975901 0.209020 0.233759 6 6 0 0.519632 -0.024869 -0.079544 7 1 0 0.595740 -0.183652 -1.156697 8 6 0 1.140462 -1.198062 0.652767 9 1 0 0.425953 -2.022752 0.624468 10 1 0 1.273485 -0.936222 1.704373 11 6 0 2.460147 -1.639040 0.042926 12 1 0 3.193944 -0.834042 0.069770 13 1 0 2.325819 -1.945595 -0.995517 14 1 0 2.870760 -2.486503 0.591780 15 6 0 -1.284317 0.259298 1.711654 16 1 0 -0.675265 1.032382 2.178270 17 1 0 -1.067811 -0.693243 2.190622 18 1 0 -2.335016 0.497193 1.872880 19 8 0 -1.715146 -0.980244 -0.237879 20 8 0 -1.557904 -1.214843 -1.504850 21 8 0 1.249671 1.147215 0.260601 22 8 0 1.489014 1.928956 -0.892540 23 1 0 0.882029 2.672222 -0.795066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088291 0.000000 3 H 1.780966 1.091058 0.000000 4 H 1.770310 1.089306 1.763435 0.000000 5 C 2.157155 1.515210 2.143243 2.148031 0.000000 6 C 2.716529 2.522983 2.822812 3.468446 1.545795 7 H 2.468424 2.725071 3.183497 3.683863 2.134857 8 C 4.164996 3.897803 4.210674 4.710595 2.575741 9 H 4.378891 4.108283 4.645212 4.740940 2.664330 10 H 4.743455 4.257998 4.382377 5.008808 2.921305 11 C 5.060907 5.038247 5.291987 5.954983 3.906171 12 H 5.248425 5.241512 5.286817 6.244585 4.301451 13 H 4.930074 5.125371 5.515757 6.032203 4.129751 14 H 6.060304 5.967924 6.239424 6.824175 4.710714 15 C 3.454902 2.508418 2.749800 2.745740 1.510570 16 H 3.803813 2.827525 2.632207 3.209846 2.132938 17 H 4.284901 3.451427 3.781506 3.694879 2.156812 18 H 3.695059 2.679815 2.975759 2.465990 2.148710 19 O 2.726672 2.432113 3.379447 2.638286 1.477591 20 O 2.594082 2.829431 3.851707 3.125639 2.321395 21 O 3.128546 2.866017 2.599433 3.894857 2.415388 22 O 2.908024 3.056338 2.685406 4.122665 3.209757 23 H 2.644007 2.703693 2.078640 3.675495 3.252345 6 7 8 9 10 6 C 0.000000 7 H 1.091449 0.000000 8 C 1.515946 2.144740 0.000000 9 H 2.120365 2.565865 1.091530 0.000000 10 H 2.140379 3.035032 1.091847 1.750729 0.000000 11 C 2.527083 2.652029 1.519189 2.150203 2.159288 12 H 2.798036 2.945826 2.165452 3.063086 2.523991 13 H 2.791148 2.474589 2.163496 2.497959 3.068493 14 H 3.469600 3.679131 2.158177 2.488617 2.488478 15 C 2.558002 3.458071 3.020711 3.052007 2.823415 16 H 2.764648 3.770437 3.255596 3.600114 2.810268 17 H 2.849623 3.772483 2.737939 2.540032 2.403569 18 H 3.497645 4.269803 4.054814 3.941016 3.886432 19 O 2.435578 2.611317 2.999198 2.532739 3.564575 20 O 2.786340 2.413037 3.454964 3.020331 4.288765 21 O 1.422124 2.051235 2.380345 3.295391 2.534907 22 O 2.327680 2.308859 3.505382 4.364334 3.872939 23 H 2.813823 2.892880 4.140303 4.926039 4.406960 11 12 13 14 15 11 C 0.000000 12 H 1.089587 0.000000 13 H 1.091047 1.767491 0.000000 14 H 1.089972 1.762830 1.763251 0.000000 15 C 4.517671 4.893465 5.022291 5.104724 0.000000 16 H 4.639719 4.785404 5.286565 5.241545 1.089189 17 H 4.237172 4.762394 4.820435 4.613504 1.087943 18 H 5.559300 5.965969 5.993188 6.135451 1.089291 19 O 4.236264 4.920893 4.223188 4.897722 2.350055 20 O 4.326695 5.020408 3.984561 5.062217 3.548780 21 O 3.045628 2.782444 3.507335 3.992683 3.052056 22 O 3.814287 3.386294 3.965222 4.858879 4.154630 23 H 4.666868 4.287981 4.842410 5.700073 4.098646 16 17 18 19 20 16 H 0.000000 17 H 1.769753 0.000000 18 H 1.770441 1.767457 0.000000 19 O 3.312067 2.529630 2.649974 0.000000 20 O 4.403912 3.764143 3.865751 1.298067 0.000000 21 O 2.719562 3.533127 3.983961 3.683029 4.071684 22 O 3.862360 4.787397 4.931602 4.377061 4.420645 23 H 3.735634 4.903321 4.711482 4.516224 4.643957 21 22 23 21 O 0.000000 22 O 1.413556 0.000000 23 H 1.890830 0.964560 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.537937 1.279953 -1.348681 2 6 0 -1.715675 1.205028 -0.277620 3 1 0 -1.376657 2.117833 0.214580 4 1 0 -2.787072 1.109017 -0.105926 5 6 0 -0.986939 0.012370 0.307504 6 6 0 0.512067 0.039233 -0.068984 7 1 0 0.564946 0.001350 -1.158493 8 6 0 1.329616 -1.093512 0.519740 9 1 0 0.743956 -2.009727 0.424917 10 1 0 1.467112 -0.920154 1.588932 11 6 0 2.672797 -1.267484 -0.168399 12 1 0 3.280357 -0.367581 -0.077602 13 1 0 2.541163 -1.486323 -1.229137 14 1 0 3.226802 -2.093414 0.277645 15 6 0 -1.236361 -0.131281 1.790397 16 1 0 -0.728689 0.674795 2.318455 17 1 0 -0.861639 -1.082943 2.161264 18 1 0 -2.302847 -0.071952 2.004038 19 8 0 -1.562113 -1.222202 -0.265456 20 8 0 -1.425943 -1.303581 -1.553793 21 8 0 1.075094 1.268553 0.371706 22 8 0 1.147380 2.187905 -0.699604 23 1 0 0.442135 2.817617 -0.508636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4646168 1.1083174 0.8864701 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 616.3653937048 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 616.3490069452 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.52D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998710 -0.008941 -0.012269 -0.048458 Ang= -5.82 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) = -537.180476592 A.U. after 17 cycles NFock= 17 Conv=0.32D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000149075 0.000724863 0.000221725 2 6 -0.002793092 0.000277590 -0.001564541 3 1 -0.001763082 -0.000949547 0.000163637 4 1 -0.000148964 0.000318795 0.000214710 5 6 0.002186725 -0.001562268 -0.002270492 6 6 -0.005013546 0.000506020 -0.003416190 7 1 0.001405258 0.000975117 0.000888846 8 6 -0.001612112 -0.001468543 0.001694058 9 1 0.000331967 -0.000173806 0.000208825 10 1 0.000549464 0.000295699 -0.000088005 11 6 0.001765141 -0.000211553 0.000733497 12 1 -0.000270763 0.000243531 -0.000493009 13 1 0.000084571 0.000262253 0.000240624 14 1 0.000200501 0.000243182 -0.000280559 15 6 -0.000437630 0.000140253 0.001867388 16 1 -0.000149839 -0.000171634 0.000254050 17 1 0.000050159 0.000011626 0.000516112 18 1 0.000113571 -0.000046757 0.000293616 19 8 0.000439943 0.001165706 0.001152582 20 8 -0.000933439 0.000222257 -0.001296433 21 8 0.002769845 -0.000853756 0.005527005 22 8 0.002571817 0.002575211 -0.006431730 23 1 0.000504430 -0.002524240 0.001864287 ------------------------------------------------------------------- Cartesian Forces: Max 0.006431730 RMS 0.001677682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006082890 RMS 0.001528003 Search for a local minimum. Step number 25 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 12 11 14 13 16 15 18 17 20 19 22 23 21 25 24 DE= 3.38D-05 DEPred=-4.77D-04 R=-7.08D-02 Trust test=-7.08D-02 RLast= 5.57D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 -1 1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.41798. Iteration 1 RMS(Cart)= 0.04270773 RMS(Int)= 0.00166043 Iteration 2 RMS(Cart)= 0.00226335 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05657 -0.00023 0.00010 0.00000 0.00010 2.05667 R2 2.06180 -0.00146 -0.00105 0.00000 -0.00105 2.06075 R3 2.05849 0.00020 0.00005 0.00000 0.00005 2.05854 R4 2.86333 0.00234 0.00144 0.00000 0.00144 2.86477 R5 2.92113 0.00311 -0.00039 0.00000 -0.00039 2.92074 R6 2.85456 0.00295 0.00234 0.00000 0.00234 2.85691 R7 2.79224 -0.00082 -0.00023 0.00000 -0.00023 2.79201 R8 2.06254 -0.00092 -0.00001 0.00000 -0.00001 2.06253 R9 2.86472 0.00203 0.00183 0.00000 0.00183 2.86656 R10 2.68742 0.00257 0.00260 0.00000 0.00260 2.69002 R11 2.06269 -0.00009 -0.00001 0.00000 -0.00001 2.06268 R12 2.06329 0.00005 0.00002 0.00000 0.00002 2.06331 R13 2.87085 0.00131 0.00162 0.00000 0.00162 2.87247 R14 2.05902 -0.00002 -0.00018 0.00000 -0.00018 2.05884 R15 2.06178 -0.00031 -0.00001 0.00000 -0.00001 2.06177 R16 2.05975 -0.00025 -0.00011 0.00000 -0.00011 2.05963 R17 2.05827 -0.00010 -0.00007 0.00000 -0.00007 2.05820 R18 2.05591 0.00023 0.00023 0.00000 0.00023 2.05614 R19 2.05846 -0.00008 -0.00001 0.00000 -0.00001 2.05845 R20 2.45299 0.00111 -0.00163 0.00000 -0.00163 2.45136 R21 2.67123 0.00428 0.00328 0.00000 0.00328 2.67451 R22 1.82275 -0.00208 -0.00087 0.00000 -0.00087 1.82188 A1 1.91307 -0.00020 -0.00106 0.00000 -0.00106 1.91202 A2 1.89845 -0.00014 -0.00041 0.00000 -0.00041 1.89804 A3 1.93446 0.00094 0.00011 0.00000 0.00011 1.93456 A4 1.88415 -0.00067 0.00217 0.00000 0.00217 1.88632 A5 1.91227 0.00012 -0.00028 0.00000 -0.00028 1.91199 A6 1.92069 -0.00010 -0.00049 0.00000 -0.00049 1.92020 A7 1.93763 0.00435 0.00134 0.00000 0.00134 1.93897 A8 1.95469 -0.00111 -0.00037 0.00000 -0.00037 1.95432 A9 1.89727 -0.00211 0.00061 0.00000 0.00061 1.89788 A10 1.98326 -0.00236 -0.00063 0.00000 -0.00063 1.98263 A11 1.87293 -0.00032 -0.00074 0.00000 -0.00074 1.87219 A12 1.81000 0.00125 -0.00030 0.00000 -0.00030 1.80970 A13 1.86450 0.00064 0.00014 0.00000 0.00016 1.86466 A14 1.99918 -0.00254 0.00166 0.00000 0.00164 2.00083 A15 1.90019 0.00608 -0.00888 0.00000 -0.00887 1.89132 A16 1.91304 0.00142 0.00103 0.00000 0.00103 1.91407 A17 1.89669 -0.00121 -0.00223 0.00000 -0.00220 1.89449 A18 1.88816 -0.00427 0.00778 0.00000 0.00778 1.89593 A19 1.87980 0.00090 0.00286 0.00000 0.00286 1.88266 A20 1.90664 0.00022 -0.00239 0.00000 -0.00238 1.90426 A21 1.96760 -0.00130 -0.00031 0.00000 -0.00030 1.96730 A22 1.86075 -0.00009 0.00246 0.00000 0.00245 1.86320 A23 1.91656 0.00056 0.00086 0.00000 0.00086 1.91742 A24 1.92880 -0.00020 -0.00321 0.00000 -0.00320 1.92560 A25 1.93979 -0.00029 -0.00010 0.00000 -0.00010 1.93969 A26 1.93551 -0.00011 0.00025 0.00000 0.00025 1.93575 A27 1.92922 0.00063 0.00021 0.00000 0.00021 1.92943 A28 1.89015 -0.00015 -0.00169 0.00000 -0.00169 1.88846 A29 1.88422 0.00002 0.00084 0.00000 0.00084 1.88506 A30 1.88304 -0.00011 0.00050 0.00000 0.00050 1.88353 A31 1.90561 0.00028 0.00066 0.00000 0.00066 1.90627 A32 1.94009 0.00050 0.00011 0.00000 0.00011 1.94020 A33 1.92732 0.00030 -0.00052 0.00000 -0.00052 1.92679 A34 1.89817 -0.00045 -0.00030 0.00000 -0.00030 1.89787 A35 1.89753 -0.00030 0.00010 0.00000 0.00010 1.89762 A36 1.89442 -0.00036 -0.00004 0.00000 -0.00004 1.89438 A37 1.97840 0.00070 0.00049 0.00000 0.00049 1.97889 A38 1.92581 -0.00152 -0.00300 0.00000 -0.00300 1.92280 A39 1.81024 -0.00439 -0.00709 0.00000 -0.00709 1.80315 D1 0.92243 0.00016 -0.00250 0.00000 -0.00250 0.91992 D2 -3.12333 -0.00036 -0.00255 0.00000 -0.00255 -3.12588 D3 -1.13386 -0.00071 -0.00276 0.00000 -0.00276 -1.13662 D4 -1.19099 -0.00028 -0.00107 0.00000 -0.00107 -1.19206 D5 1.04644 -0.00080 -0.00112 0.00000 -0.00112 1.04532 D6 3.03591 -0.00115 -0.00132 0.00000 -0.00132 3.03459 D7 3.02310 0.00053 -0.00326 0.00000 -0.00326 3.01984 D8 -1.02265 0.00001 -0.00331 0.00000 -0.00331 -1.02596 D9 0.96682 -0.00034 -0.00352 0.00000 -0.00352 0.96330 D10 -1.05758 -0.00035 0.01806 0.00000 0.01806 -1.03952 D11 3.10378 -0.00101 0.01559 0.00000 0.01559 3.11937 D12 0.98770 0.00171 0.01104 0.00000 0.01104 0.99873 D13 3.00369 -0.00058 0.01795 0.00000 0.01795 3.02165 D14 0.88187 -0.00124 0.01548 0.00000 0.01548 0.89735 D15 -1.23422 0.00148 0.01093 0.00000 0.01092 -1.22329 D16 1.01344 -0.00065 0.01911 0.00000 0.01911 1.03255 D17 -1.10839 -0.00130 0.01664 0.00000 0.01664 -1.09175 D18 3.05871 0.00141 0.01209 0.00000 0.01208 3.07079 D19 -1.22818 -0.00178 -0.00163 0.00000 -0.00163 -1.22980 D20 2.96092 -0.00172 -0.00175 0.00000 -0.00175 2.95917 D21 0.85723 -0.00179 -0.00142 0.00000 -0.00142 0.85581 D22 0.98483 0.00128 -0.00062 0.00000 -0.00062 0.98421 D23 -1.10926 0.00134 -0.00075 0.00000 -0.00075 -1.11001 D24 3.07024 0.00127 -0.00041 0.00000 -0.00041 3.06982 D25 3.01237 0.00052 -0.00200 0.00000 -0.00200 3.01037 D26 0.91828 0.00058 -0.00212 0.00000 -0.00212 0.91616 D27 -1.18541 0.00051 -0.00179 0.00000 -0.00179 -1.18719 D28 1.07903 0.00096 -0.00212 0.00000 -0.00212 1.07691 D29 -1.01786 -0.00287 -0.00363 0.00000 -0.00363 -1.02149 D30 -3.12175 -0.00065 -0.00242 0.00000 -0.00242 -3.12417 D31 0.73976 -0.00071 0.02479 0.00000 0.02479 0.76455 D32 -1.27478 -0.00121 0.02160 0.00000 0.02160 -1.25318 D33 2.85682 -0.00021 0.02765 0.00000 0.02765 2.88447 D34 -1.35527 -0.00087 0.02272 0.00000 0.02272 -1.33255 D35 2.91338 -0.00136 0.01953 0.00000 0.01953 2.93290 D36 0.76179 -0.00037 0.02558 0.00000 0.02557 0.78737 D37 2.86244 0.00226 0.02023 0.00000 0.02023 2.88267 D38 0.84791 0.00177 0.01704 0.00000 0.01704 0.86494 D39 -1.30368 0.00277 0.02308 0.00000 0.02309 -1.28059 D40 -1.72131 -0.00326 -0.12244 0.00000 -0.12241 -1.84373 D41 0.30338 0.00015 -0.12816 0.00000 -0.12817 0.17521 D42 2.37925 -0.00126 -0.12374 0.00000 -0.12376 2.25549 D43 1.05611 -0.00083 -0.00483 0.00000 -0.00483 1.05128 D44 -1.04748 -0.00038 -0.00279 0.00000 -0.00279 -1.05028 D45 -3.13514 -0.00058 -0.00371 0.00000 -0.00371 -3.13885 D46 -3.13104 -0.00015 -0.00080 0.00000 -0.00080 -3.13183 D47 1.04855 0.00030 0.00124 0.00000 0.00124 1.04979 D48 -1.03911 0.00010 0.00033 0.00000 0.00033 -1.03878 D49 -1.08310 -0.00004 0.00081 0.00000 0.00081 -1.08229 D50 3.09649 0.00041 0.00285 0.00000 0.00285 3.09934 D51 1.00883 0.00021 0.00193 0.00000 0.00193 1.01076 D52 1.85314 -0.00003 0.01586 0.00000 0.01586 1.86900 Item Value Threshold Converged? Maximum Force 0.006083 0.000450 NO RMS Force 0.001528 0.000300 NO Maximum Displacement 0.234158 0.001800 NO RMS Displacement 0.042822 0.001200 NO Predicted change in Energy=-3.609793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.310162 1.361852 -1.553270 2 6 0 -1.523825 1.425016 -0.487979 3 1 0 -1.067453 2.326163 -0.077057 4 1 0 -2.601931 1.499425 -0.350896 5 6 0 -0.990589 0.208174 0.242170 6 6 0 0.504367 -0.020881 -0.076390 7 1 0 0.579483 -0.162352 -1.156018 8 6 0 1.129182 -1.204063 0.638257 9 1 0 0.428523 -2.038958 0.579475 10 1 0 1.243022 -0.962662 1.696990 11 6 0 2.467333 -1.609976 0.042325 12 1 0 3.186583 -0.793630 0.099298 13 1 0 2.356898 -1.894377 -1.005191 14 1 0 2.882366 -2.462763 0.579362 15 6 0 -1.292979 0.259183 1.722550 16 1 0 -0.684444 1.034329 2.186323 17 1 0 -1.071788 -0.692320 2.201713 18 1 0 -2.343771 0.494050 1.887521 19 8 0 -1.726239 -0.985309 -0.224024 20 8 0 -1.576450 -1.220041 -1.490990 21 8 0 1.223654 1.155525 0.277228 22 8 0 1.595132 1.868899 -0.887309 23 1 0 1.005940 2.631951 -0.877633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088341 0.000000 3 H 1.779890 1.090504 0.000000 4 H 1.770112 1.089330 1.764399 0.000000 5 C 2.157940 1.515970 2.143291 2.148367 0.000000 6 C 2.717653 2.524597 2.824755 3.469261 1.545587 7 H 2.460034 2.718441 3.173211 3.678467 2.134793 8 C 4.163785 3.901143 4.218931 4.712587 2.577737 9 H 4.374600 4.117066 4.660822 4.750725 2.679039 10 H 4.741973 4.257997 4.393394 5.003936 2.911421 11 C 5.064302 5.041998 5.291707 5.959902 3.911883 12 H 5.253360 5.239774 5.278355 6.242409 4.297998 13 H 4.934648 5.132825 5.513672 6.044500 4.145154 14 H 6.062432 5.972316 6.242257 6.829482 4.716713 15 C 3.456468 2.509760 2.749883 2.747859 1.511809 16 H 3.805699 2.830033 2.634088 3.214117 2.134476 17 H 4.286764 3.452810 3.782070 3.696065 2.158076 18 H 3.696008 2.679927 2.974087 2.467374 2.149421 19 O 2.729319 2.433169 3.379563 2.637581 1.477471 20 O 2.596335 2.829333 3.851474 3.122006 2.320964 21 O 3.132653 2.864752 2.597130 3.892031 2.408645 22 O 3.023464 3.175593 2.820453 4.247303 3.274093 23 H 2.726530 2.829883 2.243521 3.817958 3.333884 6 7 8 9 10 6 C 0.000000 7 H 1.091445 0.000000 8 C 1.516916 2.146335 0.000000 9 H 2.123333 2.560541 1.091526 0.000000 10 H 2.139495 3.036516 1.091856 1.752330 0.000000 11 C 2.528349 2.663760 1.520048 2.151581 2.157746 12 H 2.796835 2.961638 2.166063 3.064035 2.521630 13 H 2.793659 2.486335 2.164427 2.500140 3.067669 14 H 3.470976 3.688726 2.159038 2.490172 2.487336 15 C 2.558335 3.459763 3.030453 3.090573 2.815113 16 H 2.765250 3.768394 3.270496 3.642217 2.818252 17 H 2.850412 3.779142 2.747826 2.587667 2.384570 18 H 3.497713 4.270762 4.062715 3.976522 3.876003 19 O 2.434650 2.619585 2.990788 2.529582 3.536569 20 O 2.787271 2.424656 3.443021 2.996225 4.263670 21 O 1.423499 2.050841 2.388917 3.305799 2.550062 22 O 2.327794 2.286860 3.462305 4.334026 3.849718 23 H 2.816218 2.840334 4.126514 4.926861 4.427882 11 12 13 14 15 11 C 0.000000 12 H 1.089489 0.000000 13 H 1.091041 1.766329 0.000000 14 H 1.089911 1.763239 1.763516 0.000000 15 C 4.522926 4.879533 5.039841 5.113646 0.000000 16 H 4.639264 4.762557 5.292716 5.247295 1.089151 17 H 4.246225 4.750172 4.846139 4.626210 1.088063 18 H 5.565824 5.953207 6.014039 6.145448 1.089285 19 O 4.248199 4.927180 4.255425 4.905868 2.350665 20 O 4.342268 5.039576 4.020194 5.070676 3.548986 21 O 3.041367 2.771995 3.497248 3.991819 3.037404 22 O 3.705068 3.255023 3.841411 4.750936 4.212331 23 H 4.579949 4.176626 4.725358 5.621380 4.204284 16 17 18 19 20 16 H 0.000000 17 H 1.769630 0.000000 18 H 1.770466 1.767522 0.000000 19 O 3.312709 2.529496 2.651126 0.000000 20 O 4.404598 3.764204 3.865389 1.297205 0.000000 21 O 2.701882 3.519549 3.969523 3.679170 4.075597 22 O 3.916655 4.818129 5.010474 4.429216 4.468211 23 H 3.846767 4.984988 4.841205 4.580020 4.677904 21 22 23 21 O 0.000000 22 O 1.415290 0.000000 23 H 1.887044 0.964100 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.494871 1.339018 -1.363195 2 6 0 -1.684547 1.272723 -0.293562 3 1 0 -1.316285 2.173330 0.198868 4 1 0 -2.760211 1.214708 -0.131627 5 6 0 -1.003887 0.055365 0.300498 6 6 0 0.497632 0.024021 -0.064599 7 1 0 0.557617 -0.000885 -1.154109 8 6 0 1.265269 -1.148483 0.515921 9 1 0 0.656849 -2.045144 0.384569 10 1 0 1.381781 -1.001985 1.591612 11 6 0 2.622251 -1.344483 -0.140379 12 1 0 3.251086 -0.463953 -0.013018 13 1 0 2.514045 -1.534248 -1.209328 14 1 0 3.141047 -2.195611 0.300458 15 6 0 -1.268967 -0.073726 1.783278 16 1 0 -0.734501 0.713693 2.312965 17 1 0 -0.933831 -1.037991 2.159788 18 1 0 -2.333925 0.027194 1.988756 19 8 0 -1.619882 -1.159490 -0.271862 20 8 0 -1.480858 -1.249929 -1.558421 21 8 0 1.096083 1.231330 0.394324 22 8 0 1.356566 2.092762 -0.697980 23 1 0 0.689421 2.781989 -0.601175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4859839 1.0894376 0.8821633 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 615.6301656009 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 615.6137691069 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Lowest energy guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999625 -0.007382 -0.006680 -0.025516 Ang= -3.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 0.001595 0.005506 0.022996 Ang= 2.72 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.180724300 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000124099 0.000492182 -0.000014808 2 6 -0.001764646 0.000005388 -0.001272647 3 1 -0.000845577 -0.000670833 0.000040323 4 1 -0.000066092 0.000375634 0.000089249 5 6 0.001919253 -0.001362558 -0.001821198 6 6 -0.004351649 -0.000206402 -0.002892923 7 1 0.001302614 0.000853792 0.001212747 8 6 -0.001353007 -0.001304737 0.001485656 9 1 0.000304911 -0.000126721 0.000299743 10 1 0.000423237 0.000140756 -0.000052496 11 6 0.001147795 -0.000051204 0.000499312 12 1 -0.000204259 0.000316872 -0.000356785 13 1 0.000049168 0.000170740 0.000212433 14 1 0.000188928 0.000266160 -0.000253080 15 6 -0.000394055 0.000000765 0.001407954 16 1 -0.000157751 -0.000118533 0.000182515 17 1 0.000050847 0.000029570 0.000399170 18 1 0.000113761 -0.000039219 0.000286410 19 8 0.000123780 0.001249799 0.001795405 20 8 -0.000716499 0.000144319 -0.001950877 21 8 0.002570489 -0.000547270 0.004104552 22 8 0.001940994 0.002159208 -0.005062346 23 1 -0.000406339 -0.001777706 0.001661692 ------------------------------------------------------------------- Cartesian Forces: Max 0.005062346 RMS 0.001373392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003944681 RMS 0.001001416 Search for a local minimum. Step number 26 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 22 23 21 25 24 26 ITU= 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 -1 1 1 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00167 0.00270 0.00391 0.00426 Eigenvalues --- 0.00460 0.00525 0.00830 0.02781 0.03685 Eigenvalues --- 0.04567 0.04771 0.05018 0.05437 0.05515 Eigenvalues --- 0.05562 0.05617 0.05783 0.05811 0.06418 Eigenvalues --- 0.07779 0.07866 0.08430 0.12145 0.13085 Eigenvalues --- 0.14827 0.15937 0.15963 0.15998 0.16002 Eigenvalues --- 0.16008 0.16027 0.16141 0.16180 0.16325 Eigenvalues --- 0.17119 0.18789 0.20312 0.23200 0.24407 Eigenvalues --- 0.26031 0.28973 0.29349 0.29772 0.30145 Eigenvalues --- 0.33066 0.33225 0.33973 0.34004 0.34072 Eigenvalues --- 0.34130 0.34213 0.34259 0.34309 0.34333 Eigenvalues --- 0.34388 0.34653 0.34899 0.36612 0.38185 Eigenvalues --- 0.44805 0.52913 0.53591 RFO step: Lambda=-2.78957692D-03 EMin= 6.61754339D-05 Quartic linear search produced a step of 0.00057. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.230 Iteration 1 RMS(Cart)= 0.03017281 RMS(Int)= 0.00075842 Iteration 2 RMS(Cart)= 0.00073089 RMS(Int)= 0.00002269 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00002269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05667 0.00001 0.00000 -0.00105 -0.00105 2.05562 R2 2.06075 -0.00089 0.00000 -0.00091 -0.00091 2.05984 R3 2.05854 0.00010 0.00000 -0.00059 -0.00059 2.05795 R4 2.86477 0.00162 0.00000 -0.00034 -0.00034 2.86443 R5 2.92074 0.00140 0.00000 -0.00384 -0.00384 2.91690 R6 2.85691 0.00230 0.00000 0.00405 0.00405 2.86095 R7 2.79201 -0.00078 0.00000 0.00166 0.00166 2.79367 R8 2.06253 -0.00122 0.00000 -0.00567 -0.00567 2.05687 R9 2.86656 0.00155 0.00000 0.00399 0.00399 2.87055 R10 2.69002 0.00211 0.00000 0.00759 0.00759 2.69761 R11 2.06268 -0.00011 0.00000 -0.00221 -0.00221 2.06047 R12 2.06331 0.00002 0.00000 -0.00097 -0.00097 2.06233 R13 2.87247 0.00081 0.00000 0.00141 0.00141 2.87389 R14 2.05884 0.00008 0.00000 -0.00019 -0.00019 2.05864 R15 2.06177 -0.00025 0.00000 -0.00124 -0.00124 2.06053 R16 2.05963 -0.00026 0.00000 -0.00147 -0.00147 2.05816 R17 2.05820 -0.00009 0.00000 -0.00053 -0.00053 2.05767 R18 2.05614 0.00016 0.00000 -0.00061 -0.00061 2.05553 R19 2.05845 -0.00008 0.00000 -0.00100 -0.00100 2.05745 R20 2.45136 0.00180 0.00000 0.01360 0.01360 2.46496 R21 2.67451 0.00339 0.00000 0.01205 0.01205 2.68656 R22 1.82188 -0.00114 0.00000 0.00205 0.00205 1.82394 A1 1.91202 -0.00014 0.00000 -0.00365 -0.00365 1.90837 A2 1.89804 -0.00018 0.00000 0.00287 0.00283 1.90087 A3 1.93456 0.00062 0.00000 0.00389 0.00386 1.93843 A4 1.88632 -0.00039 0.00000 -0.00361 -0.00360 1.88273 A5 1.91199 -0.00019 0.00000 -0.00612 -0.00611 1.90588 A6 1.92020 0.00025 0.00000 0.00646 0.00644 1.92664 A7 1.93897 0.00196 0.00000 0.00773 0.00768 1.94665 A8 1.95432 -0.00009 0.00000 0.00721 0.00715 1.96147 A9 1.89788 -0.00153 0.00000 -0.01343 -0.01340 1.88448 A10 1.98263 -0.00149 0.00000 0.00124 0.00117 1.98380 A11 1.87219 0.00044 0.00000 -0.00065 -0.00063 1.87156 A12 1.80970 0.00056 0.00000 -0.00439 -0.00437 1.80533 A13 1.86466 0.00022 0.00000 0.00524 0.00515 1.86981 A14 2.00083 -0.00059 0.00000 0.00899 0.00894 2.00976 A15 1.89132 0.00308 0.00001 -0.00030 -0.00027 1.89106 A16 1.91407 0.00083 0.00000 0.00657 0.00645 1.92052 A17 1.89449 -0.00072 0.00000 -0.01698 -0.01696 1.87753 A18 1.89593 -0.00276 -0.00001 -0.00501 -0.00502 1.89092 A19 1.88266 0.00099 0.00000 0.00507 0.00506 1.88773 A20 1.90426 0.00041 0.00000 0.00447 0.00447 1.90873 A21 1.96730 -0.00175 0.00000 -0.00799 -0.00798 1.95932 A22 1.86320 -0.00024 0.00000 -0.00350 -0.00352 1.85969 A23 1.91742 0.00065 0.00000 0.00122 0.00123 1.91865 A24 1.92560 0.00002 0.00000 0.00104 0.00105 1.92665 A25 1.93969 -0.00036 0.00000 -0.00377 -0.00377 1.93592 A26 1.93575 -0.00008 0.00000 -0.00144 -0.00144 1.93432 A27 1.92943 0.00059 0.00000 0.00583 0.00583 1.93526 A28 1.88846 -0.00006 0.00000 0.00196 0.00196 1.89041 A29 1.88506 0.00003 0.00000 -0.00226 -0.00225 1.88281 A30 1.88353 -0.00011 0.00000 -0.00033 -0.00034 1.88320 A31 1.90627 0.00020 0.00000 0.00391 0.00391 1.91018 A32 1.94020 0.00038 0.00000 0.00273 0.00273 1.94293 A33 1.92679 0.00032 0.00000 0.00094 0.00094 1.92774 A34 1.89787 -0.00034 0.00000 -0.00303 -0.00304 1.89483 A35 1.89762 -0.00028 0.00000 -0.00392 -0.00392 1.89370 A36 1.89438 -0.00031 0.00000 -0.00088 -0.00088 1.89349 A37 1.97889 0.00038 0.00000 0.00817 0.00817 1.98706 A38 1.92280 -0.00160 0.00000 0.00055 0.00055 1.92335 A39 1.80315 -0.00394 0.00001 -0.02159 -0.02159 1.78156 D1 0.91992 0.00018 0.00000 -0.01101 -0.01105 0.90888 D2 -3.12588 -0.00029 0.00000 0.00281 0.00283 -3.12305 D3 -1.13662 -0.00057 0.00000 -0.00649 -0.00650 -1.14311 D4 -1.19206 0.00008 0.00000 -0.00493 -0.00496 -1.19702 D5 1.04532 -0.00039 0.00000 0.00889 0.00892 1.05424 D6 3.03459 -0.00067 0.00000 -0.00041 -0.00041 3.03418 D7 3.01984 0.00052 0.00000 -0.00069 -0.00070 3.01914 D8 -1.02596 0.00005 0.00000 0.01313 0.01318 -1.01278 D9 0.96330 -0.00023 0.00000 0.00383 0.00385 0.96716 D10 -1.03952 0.00016 -0.00001 0.01919 0.01919 -1.02032 D11 3.11937 -0.00068 -0.00001 0.00129 0.00126 3.12064 D12 0.99873 0.00099 -0.00001 0.00194 0.00193 1.00066 D13 3.02165 -0.00015 -0.00001 0.00182 0.00182 3.02347 D14 0.89735 -0.00099 -0.00001 -0.01609 -0.01611 0.88124 D15 -1.22329 0.00068 -0.00001 -0.01543 -0.01545 -1.23874 D16 1.03255 -0.00031 -0.00002 0.00689 0.00689 1.03944 D17 -1.09175 -0.00115 -0.00001 -0.01101 -0.01103 -1.10278 D18 3.07079 0.00052 -0.00001 -0.01036 -0.01037 3.06042 D19 -1.22980 -0.00095 0.00000 0.00190 0.00190 -1.22790 D20 2.95917 -0.00090 0.00000 0.00142 0.00142 2.96059 D21 0.85581 -0.00097 0.00000 0.00010 0.00009 0.85591 D22 0.98421 0.00043 0.00000 0.01966 0.01966 1.00387 D23 -1.11001 0.00048 0.00000 0.01918 0.01918 -1.09083 D24 3.06982 0.00041 0.00000 0.01786 0.01786 3.08768 D25 3.01037 0.00058 0.00000 0.01683 0.01684 3.02721 D26 0.91616 0.00063 0.00000 0.01634 0.01635 0.93251 D27 -1.18719 0.00056 0.00000 0.01502 0.01503 -1.17216 D28 1.07691 -0.00002 0.00000 -0.06376 -0.06377 1.01314 D29 -1.02149 -0.00177 0.00000 -0.06513 -0.06515 -1.08664 D30 -3.12417 -0.00056 0.00000 -0.06404 -0.06400 3.09502 D31 0.76455 -0.00014 -0.00002 0.03224 0.03225 0.79680 D32 -1.25318 -0.00061 -0.00002 0.03130 0.03130 -1.22188 D33 2.88447 0.00025 -0.00002 0.03219 0.03219 2.91667 D34 -1.33255 -0.00063 -0.00002 0.01450 0.01447 -1.31809 D35 2.93290 -0.00111 -0.00002 0.01356 0.01352 2.94642 D36 0.78737 -0.00024 -0.00002 0.01446 0.01441 0.80178 D37 2.88267 0.00139 -0.00002 0.03419 0.03419 2.91685 D38 0.86494 0.00092 -0.00001 0.03325 0.03324 0.89818 D39 -1.28059 0.00178 -0.00002 0.03415 0.03413 -1.24646 D40 -1.84373 -0.00060 0.00010 0.03131 0.03140 -1.81233 D41 0.17521 0.00092 0.00010 0.02835 0.02842 0.20363 D42 2.25549 -0.00009 0.00010 0.02362 0.02376 2.27925 D43 1.05128 -0.00070 0.00000 0.00291 0.00292 1.05420 D44 -1.05028 -0.00033 0.00000 0.00392 0.00393 -1.04635 D45 -3.13885 -0.00051 0.00000 0.00147 0.00147 -3.13738 D46 -3.13183 -0.00014 0.00000 0.00491 0.00491 -3.12692 D47 1.04979 0.00023 0.00000 0.00592 0.00592 1.05571 D48 -1.03878 0.00005 0.00000 0.00346 0.00346 -1.03532 D49 -1.08229 -0.00002 0.00000 0.00199 0.00199 -1.08031 D50 3.09934 0.00035 0.00000 0.00300 0.00299 3.10233 D51 1.01076 0.00017 0.00000 0.00054 0.00054 1.01130 D52 1.86900 -0.00054 -0.00001 -0.09114 -0.09115 1.77786 Item Value Threshold Converged? Maximum Force 0.003945 0.000450 NO RMS Force 0.001001 0.000300 NO Maximum Displacement 0.154314 0.001800 NO RMS Displacement 0.030188 0.001200 NO Predicted change in Energy=-6.181321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.300475 1.366405 -1.556150 2 6 0 -1.514120 1.429198 -0.491401 3 1 0 -1.049855 2.326570 -0.082342 4 1 0 -2.590630 1.516609 -0.351955 5 6 0 -0.983387 0.214235 0.243314 6 6 0 0.505906 -0.035435 -0.076437 7 1 0 0.584663 -0.168010 -1.153905 8 6 0 1.130425 -1.219953 0.640738 9 1 0 0.443277 -2.063235 0.566049 10 1 0 1.226223 -0.990118 1.703293 11 6 0 2.482353 -1.599547 0.056770 12 1 0 3.186684 -0.772319 0.136623 13 1 0 2.388251 -1.869019 -0.995596 14 1 0 2.907305 -2.452557 0.584028 15 6 0 -1.287450 0.258603 1.725753 16 1 0 -0.683880 1.032993 2.196570 17 1 0 -1.064644 -0.692699 2.203834 18 1 0 -2.338125 0.490767 1.891807 19 8 0 -1.736395 -0.967991 -0.226610 20 8 0 -1.658109 -1.165844 -1.513540 21 8 0 1.242411 1.137767 0.268465 22 8 0 1.586452 1.863886 -0.904363 23 1 0 0.935973 2.576927 -0.898491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087786 0.000000 3 H 1.776749 1.090021 0.000000 4 H 1.771199 1.089018 1.761453 0.000000 5 C 2.160118 1.515790 2.138323 2.152616 0.000000 6 C 2.723549 2.529397 2.828337 3.474663 1.543557 7 H 2.463732 2.719351 3.169041 3.682872 2.134739 8 C 4.174308 3.910673 4.225434 4.724454 2.585158 9 H 4.393954 4.140856 4.681905 4.781486 2.706732 10 H 4.749882 4.263713 4.401073 5.007604 2.909361 11 C 5.070323 5.044361 5.283014 5.967633 3.916115 12 H 5.251116 5.228637 5.253505 6.233398 4.286509 13 H 4.938510 5.134291 5.500687 6.055246 4.152443 14 H 6.072087 5.981100 6.240449 6.845263 4.729201 15 C 3.463853 2.517428 2.757199 2.756397 1.513951 16 H 3.817625 2.841032 2.645887 3.219403 2.138990 17 H 4.293368 3.459591 3.787190 3.706985 2.161660 18 H 3.705653 2.690598 2.987822 2.480036 2.151584 19 O 2.721600 2.421990 3.368424 2.630336 1.478347 20 O 2.557734 2.792803 3.822990 3.068295 2.333754 21 O 3.138115 2.874159 2.605916 3.901364 2.409921 22 O 3.001111 3.158012 2.799984 4.227738 3.262297 23 H 2.626706 2.736048 2.161548 3.722889 3.251149 6 7 8 9 10 6 C 0.000000 7 H 1.088446 0.000000 8 C 1.519029 2.150625 0.000000 9 H 2.128070 2.563223 1.090355 0.000000 10 H 2.144229 3.041553 1.091340 1.748687 0.000000 11 C 2.523992 2.667632 1.520795 2.152255 2.158774 12 H 2.788362 2.966676 2.163957 3.062214 2.518988 13 H 2.783901 2.484235 2.163562 2.501875 3.067047 14 H 3.470650 3.692456 2.163291 2.494660 2.493495 15 C 2.559389 3.461103 3.034717 3.119496 2.806842 16 H 2.779152 3.778529 3.284521 3.676371 2.825737 17 H 2.845744 3.777555 2.745832 2.614294 2.363698 18 H 3.498483 4.272357 4.064797 4.002093 3.864341 19 O 2.433131 2.624339 3.005734 2.564924 3.535834 20 O 2.833029 2.480935 3.524169 3.089632 4.324150 21 O 1.427515 2.039809 2.389555 3.312640 2.566494 22 O 2.336763 2.279135 3.479276 4.346405 3.882651 23 H 2.772213 2.779088 4.101626 4.890677 4.424628 11 12 13 14 15 11 C 0.000000 12 H 1.089387 0.000000 13 H 1.090388 1.766966 0.000000 14 H 1.089133 1.761086 1.762143 0.000000 15 C 4.522127 4.858601 5.044134 5.123465 0.000000 16 H 4.640478 4.741708 5.296185 5.257942 1.088873 17 H 4.244225 4.727948 4.852068 4.636512 1.087741 18 H 5.565409 5.932922 6.020324 6.155320 1.088757 19 O 4.275161 4.940337 4.291374 4.942167 2.349001 20 O 4.449427 5.133218 4.139535 5.186370 3.558013 21 O 3.012500 2.728737 3.457103 3.970123 3.049067 22 O 3.704292 3.254838 3.819134 4.753066 4.213520 23 H 4.554860 4.165886 4.678138 5.601760 4.147877 16 17 18 19 20 16 H 0.000000 17 H 1.767214 0.000000 18 H 1.767318 1.766269 0.000000 19 O 3.314140 2.536552 2.641542 0.000000 20 O 4.421416 3.794067 3.847489 1.304402 0.000000 21 O 2.727482 3.524026 3.984229 3.681386 4.110375 22 O 3.931993 4.819266 5.010621 4.418166 4.480797 23 H 3.819300 4.931262 4.780956 4.489924 4.595202 21 22 23 21 O 0.000000 22 O 1.421667 0.000000 23 H 1.877996 0.965186 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.503592 1.363351 -1.315440 2 6 0 -1.679696 1.272875 -0.245824 3 1 0 -1.301292 2.161857 0.258821 4 1 0 -2.752759 1.218944 -0.068093 5 6 0 -0.988734 0.047337 0.318310 6 6 0 0.504892 0.010230 -0.069338 7 1 0 0.554243 0.017962 -1.156637 8 6 0 1.284918 -1.172430 0.478682 9 1 0 0.692703 -2.073786 0.318330 10 1 0 1.397561 -1.062454 1.558608 11 6 0 2.645820 -1.321658 -0.183507 12 1 0 3.257081 -0.434783 -0.020479 13 1 0 2.539652 -1.471750 -1.258285 14 1 0 3.183365 -2.177467 0.222507 15 6 0 -1.235727 -0.121850 1.802365 16 1 0 -0.702902 0.654404 2.349331 17 1 0 -0.890049 -1.091846 2.152784 18 1 0 -2.298053 -0.033273 2.023743 19 8 0 -1.624860 -1.148326 -0.274346 20 8 0 -1.577223 -1.179857 -1.577496 21 8 0 1.120578 1.210123 0.398624 22 8 0 1.334639 2.106490 -0.683892 23 1 0 0.610127 2.734378 -0.572435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4943295 1.0742892 0.8785620 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.7135293553 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 614.6971360783 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.011420 -0.008062 0.000347 Ang= -1.60 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) = -537.180922129 A.U. after 16 cycles NFock= 16 Conv=0.51D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000126413 -0.000088191 -0.000120424 2 6 0.000426599 0.002157511 0.000401778 3 1 -0.000989285 0.000329864 0.000392833 4 1 -0.000062390 -0.000258942 0.000169089 5 6 -0.001213099 -0.003571070 -0.003180735 6 6 -0.001808294 0.002720827 -0.001162973 7 1 0.000557915 -0.001227064 -0.000909516 8 6 -0.001099380 -0.000514056 0.000381488 9 1 -0.000682849 -0.000378251 -0.000201501 10 1 0.000630512 0.000706360 0.000069688 11 6 0.001024366 0.000483808 0.000812840 12 1 -0.000165179 0.000255150 -0.000669873 13 1 0.000184879 0.000131026 -0.000196564 14 1 -0.000127546 -0.000210695 0.000212111 15 6 -0.000187832 0.000858233 0.000672130 16 1 0.000349680 0.000077817 -0.000164858 17 1 0.000045486 -0.000330890 0.000002881 18 1 -0.000285940 -0.000057709 -0.000025111 19 8 0.000115332 -0.002160858 -0.003388721 20 8 0.000425579 0.002037580 0.005401525 21 8 0.003143676 -0.000841469 0.002015199 22 8 -0.001949152 0.001143106 -0.000102623 23 1 0.001793333 -0.001262087 -0.000408664 ------------------------------------------------------------------- Cartesian Forces: Max 0.005401525 RMS 0.001357935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005612515 RMS 0.001004757 Search for a local minimum. Step number 27 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 22 23 21 25 24 26 27 DE= -1.98D-04 DEPred=-6.18D-04 R= 3.20D-01 Trust test= 3.20D-01 RLast= 1.89D-01 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 -1 1 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00258 0.00374 0.00421 0.00464 Eigenvalues --- 0.00485 0.00586 0.00737 0.03057 0.03785 Eigenvalues --- 0.03957 0.04763 0.05165 0.05405 0.05521 Eigenvalues --- 0.05564 0.05590 0.05752 0.05828 0.06459 Eigenvalues --- 0.07315 0.08131 0.08455 0.12070 0.14387 Eigenvalues --- 0.15699 0.15878 0.15982 0.15995 0.16003 Eigenvalues --- 0.16009 0.16030 0.16107 0.16210 0.16914 Eigenvalues --- 0.17557 0.18841 0.20585 0.23402 0.23906 Eigenvalues --- 0.26122 0.29094 0.29609 0.29916 0.30339 Eigenvalues --- 0.32653 0.32969 0.33959 0.34013 0.34111 Eigenvalues --- 0.34136 0.34238 0.34267 0.34306 0.34358 Eigenvalues --- 0.34447 0.34735 0.34861 0.35579 0.37858 Eigenvalues --- 0.44963 0.53691 0.56786 RFO step: Lambda=-1.57099092D-03 EMin= 2.21467612D-04 Quartic linear search produced a step of -0.27513. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.292 Iteration 1 RMS(Cart)= 0.03462383 RMS(Int)= 0.00107450 Iteration 2 RMS(Cart)= 0.00106064 RMS(Int)= 0.00004006 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00004005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05562 0.00010 0.00029 0.00255 0.00283 2.05845 R2 2.05984 0.00000 0.00025 0.00003 0.00028 2.06012 R3 2.05795 0.00006 0.00016 0.00157 0.00173 2.05968 R4 2.86443 0.00157 0.00009 0.00344 0.00353 2.86796 R5 2.91690 0.00132 0.00106 0.00476 0.00582 2.92272 R6 2.86095 0.00051 -0.00111 0.00188 0.00077 2.86172 R7 2.79367 -0.00082 -0.00046 -0.00920 -0.00965 2.78402 R8 2.05687 0.00109 0.00156 0.00044 0.00200 2.05886 R9 2.87055 -0.00027 -0.00110 0.00061 -0.00049 2.87006 R10 2.69761 0.00112 -0.00209 0.00350 0.00141 2.69902 R11 2.06047 0.00074 0.00061 0.00196 0.00257 2.06304 R12 2.06233 0.00027 0.00027 0.00136 0.00163 2.06396 R13 2.87389 0.00059 -0.00039 0.00059 0.00020 2.87408 R14 2.05864 0.00004 0.00005 0.00154 0.00160 2.06024 R15 2.06053 0.00014 0.00034 0.00139 0.00172 2.06226 R16 2.05816 0.00022 0.00040 0.00128 0.00168 2.05985 R17 2.05767 0.00018 0.00014 0.00115 0.00130 2.05897 R18 2.05553 0.00030 0.00017 0.00135 0.00152 2.05705 R19 2.05745 0.00026 0.00027 0.00143 0.00171 2.05916 R20 2.46496 -0.00561 -0.00374 0.00158 -0.00216 2.46280 R21 2.68656 0.00032 -0.00332 0.00275 -0.00057 2.68599 R22 1.82394 -0.00214 -0.00057 -0.00108 -0.00164 1.82230 A1 1.90837 0.00008 0.00100 0.00668 0.00767 1.91604 A2 1.90087 0.00013 -0.00078 -0.00374 -0.00454 1.89633 A3 1.93843 0.00010 -0.00106 -0.00089 -0.00197 1.93645 A4 1.88273 -0.00036 0.00099 -0.00031 0.00069 1.88342 A5 1.90588 0.00078 0.00168 0.00276 0.00444 1.91031 A6 1.92664 -0.00074 -0.00177 -0.00438 -0.00616 1.92048 A7 1.94665 0.00167 -0.00211 -0.00089 -0.00311 1.94354 A8 1.96147 -0.00142 -0.00197 -0.00796 -0.00997 1.95150 A9 1.88448 0.00045 0.00369 0.00165 0.00535 1.88983 A10 1.98380 -0.00036 -0.00032 -0.00590 -0.00629 1.97751 A11 1.87156 -0.00081 0.00017 0.01062 0.01080 1.88236 A12 1.80533 0.00044 0.00120 0.00444 0.00568 1.81101 A13 1.86981 0.00040 -0.00142 0.00809 0.00657 1.87638 A14 2.00976 -0.00189 -0.00246 -0.00448 -0.00689 2.00287 A15 1.89106 0.00362 0.00007 0.01231 0.01222 1.90327 A16 1.92052 0.00058 -0.00178 -0.00432 -0.00600 1.91451 A17 1.87753 -0.00001 0.00467 0.01014 0.01464 1.89217 A18 1.89092 -0.00252 0.00138 -0.02009 -0.01867 1.87225 A19 1.88773 0.00010 -0.00139 0.00658 0.00521 1.89294 A20 1.90873 -0.00017 -0.00123 0.00041 -0.00091 1.90782 A21 1.95932 -0.00031 0.00220 -0.01355 -0.01139 1.94793 A22 1.85969 0.00023 0.00097 0.00465 0.00563 1.86531 A23 1.91865 0.00049 -0.00034 0.00853 0.00822 1.92687 A24 1.92665 -0.00029 -0.00029 -0.00543 -0.00579 1.92087 A25 1.93592 0.00005 0.00104 -0.00341 -0.00238 1.93354 A26 1.93432 0.00019 0.00040 0.00218 0.00258 1.93689 A27 1.93526 -0.00028 -0.00160 0.00028 -0.00132 1.93394 A28 1.89041 -0.00037 -0.00054 -0.00403 -0.00457 1.88584 A29 1.88281 0.00032 0.00062 0.00432 0.00493 1.88774 A30 1.88320 0.00008 0.00009 0.00073 0.00082 1.88402 A31 1.91018 -0.00039 -0.00108 -0.00464 -0.00572 1.90445 A32 1.94293 -0.00015 -0.00075 -0.00260 -0.00336 1.93957 A33 1.92774 0.00003 -0.00026 0.00319 0.00294 1.93067 A34 1.89483 0.00020 0.00084 0.00163 0.00245 1.89728 A35 1.89370 0.00027 0.00108 0.00278 0.00387 1.89757 A36 1.89349 0.00005 0.00024 -0.00020 0.00005 1.89354 A37 1.98706 -0.00349 -0.00225 -0.01663 -0.01888 1.96818 A38 1.92335 -0.00133 -0.00015 -0.00480 -0.00496 1.91840 A39 1.78156 0.00107 0.00594 -0.00035 0.00559 1.78715 D1 0.90888 0.00030 0.00304 0.00228 0.00531 0.91419 D2 -3.12305 0.00001 -0.00078 -0.01325 -0.01402 -3.13707 D3 -1.14311 0.00006 0.00179 -0.01115 -0.00937 -1.15249 D4 -1.19702 -0.00037 0.00136 -0.00727 -0.00591 -1.20293 D5 1.05424 -0.00065 -0.00245 -0.02280 -0.02525 1.02899 D6 3.03418 -0.00061 0.00011 -0.02071 -0.02060 3.01358 D7 3.01914 0.00003 0.00019 -0.00597 -0.00577 3.01337 D8 -1.01278 -0.00025 -0.00363 -0.02149 -0.02511 -1.03789 D9 0.96716 -0.00021 -0.00106 -0.01940 -0.02046 0.94670 D10 -1.02032 -0.00145 -0.00528 -0.03835 -0.04367 -1.06399 D11 3.12064 -0.00124 -0.00035 -0.03590 -0.03627 3.08437 D12 1.00066 0.00057 -0.00053 -0.01613 -0.01661 0.98405 D13 3.02347 -0.00062 -0.00050 -0.02156 -0.02211 3.00136 D14 0.88124 -0.00041 0.00443 -0.01912 -0.01471 0.86654 D15 -1.23874 0.00140 0.00425 0.00065 0.00495 -1.23379 D16 1.03944 -0.00046 -0.00190 -0.03035 -0.03228 1.00716 D17 -1.10278 -0.00026 0.00304 -0.02790 -0.02488 -1.12766 D18 3.06042 0.00156 0.00285 -0.00814 -0.00522 3.05520 D19 -1.22790 -0.00031 -0.00052 -0.02276 -0.02330 -1.25121 D20 2.96059 -0.00021 -0.00039 -0.02011 -0.02053 2.94006 D21 0.85591 -0.00020 -0.00003 -0.02028 -0.02033 0.83557 D22 1.00387 0.00045 -0.00541 -0.03605 -0.04143 0.96244 D23 -1.09083 0.00055 -0.00528 -0.03340 -0.03865 -1.12948 D24 3.08768 0.00056 -0.00491 -0.03357 -0.03846 3.04922 D25 3.02721 -0.00043 -0.00463 -0.02353 -0.02816 2.99905 D26 0.93251 -0.00033 -0.00450 -0.02088 -0.02538 0.90713 D27 -1.17216 -0.00032 -0.00414 -0.02105 -0.02519 -1.19735 D28 1.01314 0.00093 0.01755 -0.05903 -0.04148 0.97167 D29 -1.08664 -0.00084 0.01792 -0.06480 -0.04686 -1.13350 D30 3.09502 -0.00027 0.01761 -0.06515 -0.04757 3.04745 D31 0.79680 -0.00066 -0.00887 -0.00639 -0.01530 0.78150 D32 -1.22188 -0.00089 -0.00861 -0.01573 -0.02437 -1.24625 D33 2.91667 -0.00018 -0.00886 0.00018 -0.00873 2.90793 D34 -1.31809 -0.00029 -0.00398 -0.01052 -0.01448 -1.33256 D35 2.94642 -0.00052 -0.00372 -0.01985 -0.02355 2.92287 D36 0.80178 0.00018 -0.00397 -0.00395 -0.00791 0.79387 D37 2.91685 0.00086 -0.00941 -0.00861 -0.01798 2.89887 D38 0.89818 0.00063 -0.00914 -0.01794 -0.02705 0.87112 D39 -1.24646 0.00134 -0.00939 -0.00204 -0.01142 -1.25788 D40 -1.81233 -0.00157 -0.00864 0.02503 0.01628 -1.79605 D41 0.20363 0.00073 -0.00782 0.04603 0.03834 0.24197 D42 2.27925 0.00004 -0.00654 0.03557 0.02901 2.30825 D43 1.05420 -0.00059 -0.00080 -0.04958 -0.05036 1.00384 D44 -1.04635 -0.00029 -0.00108 -0.04368 -0.04474 -1.09108 D45 -3.13738 -0.00033 -0.00040 -0.04622 -0.04660 3.09921 D46 -3.12692 -0.00034 -0.00135 -0.04434 -0.04570 3.11056 D47 1.05571 -0.00004 -0.00163 -0.03844 -0.04007 1.01564 D48 -1.03532 -0.00008 -0.00095 -0.04098 -0.04193 -1.07725 D49 -1.08031 0.00006 -0.00055 -0.03675 -0.03732 -1.11763 D50 3.10233 0.00036 -0.00082 -0.03085 -0.03169 3.07063 D51 1.01130 0.00032 -0.00015 -0.03338 -0.03356 0.97774 D52 1.77786 0.00034 0.02508 0.05514 0.08022 1.85808 Item Value Threshold Converged? Maximum Force 0.005613 0.000450 NO RMS Force 0.001005 0.000300 NO Maximum Displacement 0.116337 0.001800 NO RMS Displacement 0.034604 0.001200 NO Predicted change in Energy=-4.629432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.297241 1.378244 -1.553063 2 6 0 -1.514378 1.427166 -0.486761 3 1 0 -1.059000 2.320113 -0.058103 4 1 0 -2.593427 1.504443 -0.353949 5 6 0 -0.988891 0.197555 0.231018 6 6 0 0.505261 -0.044567 -0.086731 7 1 0 0.590355 -0.203064 -1.161281 8 6 0 1.131815 -1.212973 0.654161 9 1 0 0.443935 -2.059530 0.609368 10 1 0 1.245865 -0.952586 1.708720 11 6 0 2.480070 -1.593456 0.062063 12 1 0 3.162165 -0.743055 0.075061 13 1 0 2.372975 -1.925269 -0.972040 14 1 0 2.937146 -2.404277 0.629339 15 6 0 -1.286085 0.242449 1.715248 16 1 0 -0.651438 0.994081 2.183666 17 1 0 -1.090849 -0.720490 2.183820 18 1 0 -2.328644 0.506808 1.890021 19 8 0 -1.746927 -0.973408 -0.242964 20 8 0 -1.703420 -1.111891 -1.538116 21 8 0 1.250376 1.124361 0.257278 22 8 0 1.574508 1.855198 -0.917925 23 1 0 0.978682 2.611382 -0.862375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089286 0.000000 3 H 1.782915 1.090171 0.000000 4 H 1.770283 1.089934 1.762756 0.000000 5 C 2.161493 1.517658 2.143306 2.150506 0.000000 6 C 2.724616 2.530803 2.835392 3.474579 1.546635 7 H 2.493401 2.746367 3.209953 3.701869 2.143131 8 C 4.181693 3.908244 4.217782 4.719964 2.581867 9 H 4.418834 4.146509 4.678205 4.780737 2.700106 10 H 4.747566 4.254680 4.375457 5.003174 2.915573 11 C 5.070277 5.037954 5.277829 5.959061 3.907679 12 H 5.199711 5.186093 5.217180 6.193717 4.259148 13 H 4.972049 5.156145 5.535070 6.067133 4.154019 14 H 6.082794 5.978437 6.225884 6.843405 4.726729 15 C 3.460060 2.510879 2.740991 2.753788 1.514358 16 H 3.811534 2.839614 2.636285 3.235936 2.135688 17 H 4.290871 3.453086 3.777896 3.694365 2.160240 18 H 3.698381 2.675664 2.948772 2.469977 2.154730 19 O 2.729257 2.424102 3.369673 2.620806 1.473238 20 O 2.523088 2.754613 3.792673 3.006587 2.314095 21 O 3.135625 2.879089 2.619639 3.910612 2.423629 22 O 2.979568 3.148068 2.809057 4.220518 3.261727 23 H 2.679086 2.785463 2.209941 3.774092 3.300517 6 7 8 9 10 6 C 0.000000 7 H 1.089504 0.000000 8 C 1.518770 2.146840 0.000000 9 H 2.132696 2.569650 1.091716 0.000000 10 H 2.143977 3.037825 1.092202 1.754135 0.000000 11 C 2.514173 2.645899 1.520900 2.159308 2.155332 12 H 2.751945 2.904193 2.162984 3.067143 2.526846 13 H 2.794489 2.485867 2.166188 2.498013 3.066425 14 H 3.463388 3.682267 2.163110 2.517012 2.476470 15 C 2.557035 3.463225 3.015029 3.084647 2.799808 16 H 2.751626 3.763493 3.223424 3.605939 2.759501 17 H 2.856544 3.779402 2.742742 2.574391 2.395793 18 H 3.498940 4.281929 4.057064 3.989154 3.865205 19 O 2.441210 2.626713 3.024794 2.589596 3.572997 20 O 2.850258 2.495872 3.585366 3.181327 4.389260 21 O 1.428261 2.051827 2.373752 3.303252 2.533853 22 O 2.333083 2.294389 3.475788 4.351541 3.858875 23 H 2.807101 2.856790 4.116919 4.926398 4.402702 11 12 13 14 15 11 C 0.000000 12 H 1.090232 0.000000 13 H 1.091301 1.765466 0.000000 14 H 1.090024 1.765649 1.764130 0.000000 15 C 4.504164 4.842351 5.030829 5.100984 0.000000 16 H 4.582891 4.691208 5.256249 5.180995 1.089560 17 H 4.244453 4.747158 4.838287 4.634253 1.088544 18 H 5.556641 5.916521 6.017608 6.147542 1.089660 19 O 4.283107 4.924773 4.290825 4.974821 2.350592 20 O 4.504894 5.139290 4.195119 5.282327 3.548631 21 O 2.989445 2.678690 3.474434 3.928729 3.055664 22 O 3.697788 3.202748 3.864248 4.732224 4.209222 23 H 4.559541 4.110795 4.747345 5.587275 4.169550 16 17 18 19 20 16 H 0.000000 17 H 1.769982 0.000000 18 H 1.771068 1.767686 0.000000 19 O 3.310535 2.526596 2.660650 0.000000 20 O 4.403799 3.792260 3.842292 1.303260 0.000000 21 O 2.710137 3.549137 3.982035 3.692520 4.116937 22 O 3.913594 4.833127 4.993727 4.414579 4.464646 23 H 3.814619 4.966249 4.789918 4.545694 4.638217 21 22 23 21 O 0.000000 22 O 1.421367 0.000000 23 H 1.881136 0.964318 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.504015 1.402442 -1.265190 2 6 0 -1.670989 1.280123 -0.195750 3 1 0 -1.290979 2.150840 0.338961 4 1 0 -2.744094 1.217983 -0.015358 5 6 0 -0.983558 0.029770 0.321299 6 6 0 0.509816 0.001190 -0.080069 7 1 0 0.556755 0.002106 -1.168561 8 6 0 1.292355 -1.180855 0.464968 9 1 0 0.695929 -2.084440 0.324776 10 1 0 1.431478 -1.056598 1.541123 11 6 0 2.641528 -1.324195 -0.222291 12 1 0 3.230200 -0.413106 -0.112803 13 1 0 2.517856 -1.520789 -1.288590 14 1 0 3.209381 -2.149295 0.207714 15 6 0 -1.208522 -0.162767 1.806426 16 1 0 -0.633600 0.583332 2.354095 17 1 0 -0.889709 -1.153162 2.126431 18 1 0 -2.262941 -0.042468 2.053588 19 8 0 -1.637213 -1.142024 -0.287031 20 8 0 -1.644819 -1.095759 -1.589447 21 8 0 1.144292 1.187380 0.399852 22 8 0 1.330038 2.104040 -0.670437 23 1 0 0.661567 2.774465 -0.487172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5065136 1.0666575 0.8786262 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.8304691665 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 614.8140714542 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.52D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.009920 -0.005936 0.003265 Ang= -1.38 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) = -537.181077425 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000111700 0.000797843 0.001192132 2 6 -0.000875247 0.000735960 -0.001232524 3 1 -0.000637328 -0.000269249 -0.000020660 4 1 0.000344344 0.000005229 0.000195523 5 6 -0.000227327 0.001936883 -0.000419993 6 6 -0.002849387 0.000025390 0.001211444 7 1 0.000428332 0.000682485 -0.000444460 8 6 -0.000288815 -0.000793895 0.000033464 9 1 0.000276826 0.000073558 -0.000102585 10 1 -0.000210860 0.000385324 -0.000426758 11 6 0.001320169 -0.000834403 0.000532390 12 1 -0.000319536 -0.000441759 -0.000006911 13 1 -0.000070358 0.000101282 0.000369352 14 1 0.000101227 0.000316681 -0.000357852 15 6 0.000176240 -0.000007713 0.000988822 16 1 -0.000321489 -0.000307476 0.000232100 17 1 0.000066131 0.000235297 0.000265680 18 1 0.000414460 -0.000105923 -0.000179349 19 8 0.002232790 -0.000077735 -0.004148759 20 8 -0.000469546 -0.001233054 0.003136301 21 8 0.000670256 -0.001300642 -0.000072908 22 8 -0.000572948 0.001453029 -0.000884297 23 1 0.000700367 -0.001377113 0.000139848 ------------------------------------------------------------------- Cartesian Forces: Max 0.004148759 RMS 0.000990538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003670348 RMS 0.000796046 Search for a local minimum. Step number 28 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 22 23 21 25 24 26 27 28 DE= -1.55D-04 DEPred=-4.63D-04 R= 3.35D-01 Trust test= 3.35D-01 RLast= 2.30D-01 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 -1 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.00261 0.00322 0.00425 0.00447 Eigenvalues --- 0.00494 0.00570 0.00723 0.03620 0.03704 Eigenvalues --- 0.04271 0.04828 0.05134 0.05465 0.05526 Eigenvalues --- 0.05584 0.05605 0.05784 0.05814 0.06369 Eigenvalues --- 0.07760 0.08046 0.08319 0.12054 0.14684 Eigenvalues --- 0.15382 0.15936 0.15972 0.15998 0.16005 Eigenvalues --- 0.16019 0.16023 0.16058 0.16264 0.16777 Eigenvalues --- 0.17298 0.19083 0.20696 0.23333 0.23697 Eigenvalues --- 0.27297 0.29091 0.29685 0.29907 0.30435 Eigenvalues --- 0.32698 0.33915 0.33995 0.34032 0.34108 Eigenvalues --- 0.34148 0.34250 0.34267 0.34319 0.34363 Eigenvalues --- 0.34448 0.34860 0.35503 0.36292 0.38708 Eigenvalues --- 0.45032 0.53650 0.56358 RFO step: Lambda=-2.85290969D-04 EMin= 1.09511181D-03 Quartic linear search produced a step of -0.29015. Iteration 1 RMS(Cart)= 0.02185316 RMS(Int)= 0.00033330 Iteration 2 RMS(Cart)= 0.00048081 RMS(Int)= 0.00001336 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00001336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05845 -0.00118 -0.00082 -0.00146 -0.00229 2.05616 R2 2.06012 -0.00050 -0.00008 -0.00015 -0.00023 2.05990 R3 2.05968 -0.00032 -0.00050 -0.00039 -0.00089 2.05878 R4 2.86796 0.00133 -0.00102 0.00231 0.00128 2.86924 R5 2.92272 -0.00052 -0.00169 0.00163 -0.00005 2.92266 R6 2.86172 0.00121 -0.00022 0.00077 0.00055 2.86227 R7 2.78402 0.00046 0.00280 0.00147 0.00427 2.78828 R8 2.05886 0.00037 -0.00058 0.00156 0.00098 2.05985 R9 2.87006 0.00127 0.00014 0.00124 0.00139 2.87145 R10 2.69902 -0.00078 -0.00041 -0.00296 -0.00337 2.69565 R11 2.06304 -0.00023 -0.00075 0.00006 -0.00069 2.06236 R12 2.06396 -0.00034 -0.00047 -0.00026 -0.00074 2.06323 R13 2.87408 0.00092 -0.00006 0.00119 0.00113 2.87521 R14 2.06024 -0.00054 -0.00046 -0.00105 -0.00151 2.05873 R15 2.06226 -0.00037 -0.00050 -0.00044 -0.00094 2.06132 R16 2.05985 -0.00038 -0.00049 -0.00020 -0.00068 2.05916 R17 2.05897 -0.00030 -0.00038 -0.00033 -0.00071 2.05826 R18 2.05705 -0.00008 -0.00044 -0.00018 -0.00063 2.05643 R19 2.05916 -0.00045 -0.00050 -0.00041 -0.00091 2.05825 R20 2.46280 -0.00300 0.00063 -0.00562 -0.00499 2.45781 R21 2.68599 0.00068 0.00016 0.00062 0.00078 2.68678 R22 1.82230 -0.00150 0.00048 -0.00274 -0.00227 1.82003 A1 1.91604 -0.00042 -0.00223 0.00124 -0.00098 1.91506 A2 1.89633 0.00003 0.00132 0.00073 0.00206 1.89839 A3 1.93645 0.00082 0.00057 0.00265 0.00323 1.93968 A4 1.88342 -0.00022 -0.00020 -0.00358 -0.00378 1.87964 A5 1.91031 0.00006 -0.00129 0.00217 0.00089 1.91120 A6 1.92048 -0.00031 0.00179 -0.00341 -0.00162 1.91886 A7 1.94354 0.00178 0.00090 0.00943 0.01037 1.95391 A8 1.95150 -0.00128 0.00289 -0.00367 -0.00078 1.95072 A9 1.88983 0.00088 -0.00155 0.00470 0.00318 1.89300 A10 1.97751 -0.00003 0.00183 -0.00222 -0.00042 1.97709 A11 1.88236 -0.00200 -0.00313 -0.00780 -0.01095 1.87141 A12 1.81101 0.00055 -0.00165 -0.00115 -0.00283 1.80818 A13 1.87638 0.00014 -0.00191 0.00141 -0.00047 1.87591 A14 2.00287 -0.00123 0.00200 -0.00764 -0.00564 1.99722 A15 1.90327 0.00156 -0.00354 0.01391 0.01042 1.91369 A16 1.91451 0.00065 0.00174 -0.00132 0.00040 1.91491 A17 1.89217 -0.00080 -0.00425 0.00174 -0.00247 1.88970 A18 1.87225 -0.00032 0.00542 -0.00750 -0.00208 1.87017 A19 1.89294 -0.00036 -0.00151 -0.00155 -0.00307 1.88986 A20 1.90782 -0.00098 0.00026 -0.00380 -0.00352 1.90430 A21 1.94793 0.00185 0.00331 0.00652 0.00984 1.95777 A22 1.86531 0.00039 -0.00163 0.00084 -0.00081 1.86451 A23 1.92687 -0.00060 -0.00239 -0.00085 -0.00324 1.92364 A24 1.92087 -0.00036 0.00168 -0.00145 0.00025 1.92111 A25 1.93354 -0.00002 0.00069 0.00024 0.00093 1.93448 A26 1.93689 -0.00023 -0.00075 -0.00043 -0.00118 1.93571 A27 1.93394 0.00047 0.00038 0.00025 0.00063 1.93457 A28 1.88584 0.00006 0.00133 -0.00023 0.00110 1.88694 A29 1.88774 -0.00019 -0.00143 0.00011 -0.00132 1.88642 A30 1.88402 -0.00010 -0.00024 0.00005 -0.00019 1.88383 A31 1.90445 0.00053 0.00166 0.00022 0.00188 1.90633 A32 1.93957 0.00039 0.00097 0.00046 0.00144 1.94101 A33 1.93067 -0.00032 -0.00085 -0.00061 -0.00147 1.92921 A34 1.89728 -0.00043 -0.00071 -0.00034 -0.00105 1.89623 A35 1.89757 -0.00014 -0.00112 0.00029 -0.00083 1.89674 A36 1.89354 -0.00005 -0.00001 -0.00002 -0.00003 1.89351 A37 1.96818 0.00367 0.00548 0.00440 0.00988 1.97806 A38 1.91840 -0.00068 0.00144 -0.00092 0.00051 1.91891 A39 1.78715 -0.00064 -0.00162 0.00456 0.00294 1.79009 D1 0.91419 -0.00071 -0.00154 -0.03102 -0.03255 0.88164 D2 -3.13707 -0.00034 0.00407 -0.02932 -0.02525 3.12087 D3 -1.15249 0.00015 0.00272 -0.02994 -0.02723 -1.17971 D4 -1.20293 -0.00075 0.00172 -0.03573 -0.03400 -1.23694 D5 1.02899 -0.00038 0.00733 -0.03404 -0.02670 1.00229 D6 3.01358 0.00010 0.00598 -0.03465 -0.02868 2.98489 D7 3.01337 -0.00034 0.00167 -0.03063 -0.02895 2.98442 D8 -1.03789 0.00003 0.00728 -0.02894 -0.02166 -1.05954 D9 0.94670 0.00051 0.00594 -0.02955 -0.02363 0.92306 D10 -1.06399 -0.00030 0.01267 -0.02291 -0.01021 -1.07420 D11 3.08437 -0.00043 0.01052 -0.01718 -0.00663 3.07774 D12 0.98405 -0.00034 0.00482 -0.01264 -0.00781 0.97624 D13 3.00136 -0.00002 0.00641 -0.02397 -0.01755 2.98381 D14 0.86654 -0.00015 0.00427 -0.01824 -0.01397 0.85256 D15 -1.23379 -0.00006 -0.00144 -0.01371 -0.01515 -1.24893 D16 1.00716 0.00056 0.00937 -0.01654 -0.00719 0.99997 D17 -1.12766 0.00044 0.00722 -0.01081 -0.00361 -1.13128 D18 3.05520 0.00052 0.00151 -0.00627 -0.00479 3.05041 D19 -1.25121 -0.00014 0.00676 -0.00631 0.00047 -1.25074 D20 2.94006 -0.00019 0.00596 -0.00632 -0.00034 2.93972 D21 0.83557 -0.00017 0.00590 -0.00619 -0.00027 0.83530 D22 0.96244 0.00119 0.01202 0.00165 0.01366 0.97610 D23 -1.12948 0.00114 0.01122 0.00164 0.01285 -1.11663 D24 3.04922 0.00116 0.01116 0.00177 0.01292 3.06214 D25 2.99905 -0.00087 0.00817 -0.00945 -0.00129 2.99776 D26 0.90713 -0.00093 0.00736 -0.00946 -0.00210 0.90503 D27 -1.19735 -0.00091 0.00731 -0.00933 -0.00203 -1.19938 D28 0.97167 0.00120 0.01203 0.01344 0.02548 0.99714 D29 -1.13350 -0.00028 0.01360 0.00396 0.01757 -1.11593 D30 3.04745 0.00042 0.01380 0.01081 0.02459 3.07204 D31 0.78150 -0.00045 0.00444 -0.00197 0.00249 0.78398 D32 -1.24625 -0.00018 0.00707 -0.00004 0.00704 -1.23921 D33 2.90793 -0.00027 0.00253 0.00009 0.00264 2.91057 D34 -1.33256 -0.00027 0.00420 0.00252 0.00672 -1.32585 D35 2.92287 0.00000 0.00683 0.00445 0.01127 2.93414 D36 0.79387 -0.00009 0.00229 0.00457 0.00687 0.80074 D37 2.89887 0.00051 0.00522 0.00540 0.01061 2.90948 D38 0.87112 0.00079 0.00785 0.00733 0.01517 0.88629 D39 -1.25788 0.00070 0.00331 0.00745 0.01076 -1.24711 D40 -1.79605 -0.00038 -0.00472 0.05476 0.05007 -1.74598 D41 0.24197 0.00019 -0.01113 0.06501 0.05385 0.29582 D42 2.30825 0.00036 -0.00842 0.06028 0.05187 2.36013 D43 1.00384 -0.00027 0.01461 -0.01349 0.00112 1.00496 D44 -1.09108 -0.00018 0.01298 -0.01308 -0.00010 -1.09118 D45 3.09921 -0.00021 0.01352 -0.01302 0.00049 3.09970 D46 3.11056 0.00010 0.01326 -0.01168 0.00158 3.11215 D47 1.01564 0.00018 0.01163 -0.01127 0.00036 1.01600 D48 -1.07725 0.00015 0.01217 -0.01121 0.00095 -1.07630 D49 -1.11763 -0.00001 0.01083 -0.01206 -0.00122 -1.11885 D50 3.07063 0.00007 0.00920 -0.01164 -0.00245 3.06819 D51 0.97774 0.00004 0.00974 -0.01159 -0.00185 0.97589 D52 1.85808 -0.00026 -0.02328 0.01128 -0.01200 1.84608 Item Value Threshold Converged? Maximum Force 0.003670 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.070770 0.001800 NO RMS Displacement 0.021744 0.001200 NO Predicted change in Energy=-1.771743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.283596 1.414642 -1.543547 2 6 0 -1.518124 1.439075 -0.481329 3 1 0 -1.089273 2.334027 -0.030378 4 1 0 -2.599668 1.494030 -0.362306 5 6 0 -0.981148 0.207742 0.226360 6 6 0 0.510962 -0.039995 -0.096475 7 1 0 0.590183 -0.207240 -1.170674 8 6 0 1.130148 -1.208866 0.651349 9 1 0 0.435519 -2.049506 0.608142 10 1 0 1.238581 -0.942241 1.704538 11 6 0 2.478765 -1.610934 0.072966 12 1 0 3.171344 -0.770054 0.083872 13 1 0 2.374333 -1.950927 -0.958225 14 1 0 2.922068 -2.421768 0.650370 15 6 0 -1.274688 0.240903 1.711920 16 1 0 -0.645620 0.993710 2.185079 17 1 0 -1.072042 -0.722830 2.174911 18 1 0 -2.318373 0.496815 1.889531 19 8 0 -1.732460 -0.969582 -0.249589 20 8 0 -1.676681 -1.129503 -1.539133 21 8 0 1.272027 1.120704 0.232767 22 8 0 1.539364 1.874850 -0.942502 23 1 0 0.941232 2.624180 -0.851190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088076 0.000000 3 H 1.781211 1.090050 0.000000 4 H 1.770220 1.089461 1.759848 0.000000 5 C 2.163482 1.518337 2.144456 2.149575 0.000000 6 C 2.725881 2.540266 2.863756 3.478494 1.546606 7 H 2.506109 2.762337 3.252520 3.704447 2.143128 8 C 4.186470 3.912531 4.235879 4.716426 2.577783 9 H 4.425545 4.144136 4.684875 4.765582 2.692187 10 H 4.739867 4.248306 4.377530 4.993938 2.904250 11 C 5.091424 5.058154 5.320178 5.968312 3.911792 12 H 5.221866 5.214481 5.272686 6.215282 4.268440 13 H 5.005008 5.183702 5.587333 6.079764 4.162012 14 H 6.100732 5.991841 6.258743 6.844601 4.725379 15 C 3.460608 2.511019 2.729679 2.761940 1.514646 16 H 3.806160 2.840659 2.627076 3.249277 2.137032 17 H 4.294237 3.453756 3.769346 3.699403 2.161267 18 H 3.701243 2.673804 2.927813 2.478777 2.153572 19 O 2.749605 2.429253 3.372770 2.614219 1.475496 20 O 2.574337 2.782388 3.823275 3.019893 2.321413 21 O 3.126164 2.897626 2.667796 3.934909 2.431119 22 O 2.922696 3.122630 2.820026 4.196813 3.240134 23 H 2.625300 2.754942 2.209269 3.748896 3.270448 6 7 8 9 10 6 C 0.000000 7 H 1.090023 0.000000 8 C 1.519504 2.148159 0.000000 9 H 2.130801 2.565551 1.091353 0.000000 10 H 2.141758 3.037679 1.091812 1.753005 0.000000 11 C 2.523650 2.661530 1.521498 2.157224 2.155745 12 H 2.764623 2.924558 2.163577 3.065386 2.528197 13 H 2.804715 2.503751 2.165497 2.494438 3.065564 14 H 3.470454 3.695677 2.163818 2.514615 2.476772 15 C 2.556901 3.462358 3.001646 3.064165 2.777842 16 H 2.758935 3.772343 3.218233 3.593989 2.743910 17 H 2.851554 3.771175 2.721601 2.547071 2.368199 18 H 3.498218 4.280216 4.041626 3.963537 3.841488 19 O 2.433211 2.612323 3.010559 2.569449 3.556184 20 O 2.837969 2.474874 3.561291 3.149378 4.365228 21 O 1.426479 2.048901 2.371126 3.300134 2.534359 22 O 2.332382 2.299589 3.495301 4.361598 3.877280 23 H 2.802241 2.870932 4.121354 4.922269 4.397673 11 12 13 14 15 11 C 0.000000 12 H 1.089433 0.000000 13 H 1.090805 1.765121 0.000000 14 H 1.089662 1.763864 1.763315 0.000000 15 C 4.494873 4.841464 5.024853 5.082270 0.000000 16 H 4.583337 4.700547 5.260358 5.171965 1.089186 17 H 4.220797 4.730855 4.816872 4.600384 1.088213 18 H 5.545724 5.916279 6.010212 6.125020 1.089181 19 O 4.271977 4.919176 4.281466 4.958165 2.349968 20 O 4.483120 5.125104 4.174075 5.254746 3.550909 21 O 2.990586 2.684127 3.473968 3.930157 3.073712 22 O 3.750246 3.272968 3.915864 4.786443 4.199361 23 H 4.599377 4.167561 4.795502 5.624943 4.142444 16 17 18 19 20 16 H 0.000000 17 H 1.768743 0.000000 18 H 1.769847 1.767008 0.000000 19 O 3.311095 2.524923 2.658844 0.000000 20 O 4.409181 3.784850 3.848690 1.300619 0.000000 21 O 2.739530 3.558820 4.003134 3.691735 4.110710 22 O 3.915652 4.825520 4.980114 4.390416 4.441289 23 H 3.794135 4.940955 4.760490 4.519478 4.627836 21 22 23 21 O 0.000000 22 O 1.421781 0.000000 23 H 1.882771 0.963118 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.522128 1.415263 -1.239742 2 6 0 -1.702090 1.258548 -0.178157 3 1 0 -1.363947 2.128649 0.384687 4 1 0 -2.774452 1.155460 -0.015869 5 6 0 -0.981117 0.019563 0.322303 6 6 0 0.511248 0.015504 -0.083678 7 1 0 0.554292 0.013625 -1.172849 8 6 0 1.308082 -1.157204 0.462861 9 1 0 0.721148 -2.066141 0.320062 10 1 0 1.437644 -1.030497 1.539528 11 6 0 2.663939 -1.295166 -0.213579 12 1 0 3.247125 -0.381687 -0.102606 13 1 0 2.548540 -1.496471 -1.279419 14 1 0 3.233413 -2.115173 0.223059 15 6 0 -1.198530 -0.196133 1.805664 16 1 0 -0.643281 0.557272 2.362803 17 1 0 -0.854659 -1.181202 2.114856 18 1 0 -2.255103 -0.105383 2.054129 19 8 0 -1.605290 -1.165920 -0.295862 20 8 0 -1.597624 -1.133180 -1.596045 21 8 0 1.139477 1.206693 0.386684 22 8 0 1.250013 2.147767 -0.673328 23 1 0 0.569610 2.792727 -0.452706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4919062 1.0753057 0.8796048 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.8089628431 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 614.7925478574 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.51D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.001299 0.000026 -0.010242 Ang= -1.18 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) = -537.181285043 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000027972 0.000438165 0.000316424 2 6 -0.000430867 -0.000077486 -0.000645352 3 1 -0.000164468 -0.000183824 0.000034890 4 1 0.000018493 -0.000120856 0.000145152 5 6 0.000350362 0.000321305 -0.000799157 6 6 -0.001885076 0.000095303 -0.000311627 7 1 0.000328147 0.000489581 -0.000256897 8 6 -0.000144706 -0.000815941 0.000443636 9 1 0.000115685 -0.000005706 0.000025579 10 1 0.000142241 0.000234943 -0.000118824 11 6 0.000541695 -0.000110260 0.000266278 12 1 -0.000074809 -0.000008632 -0.000116658 13 1 0.000009870 0.000066969 0.000031225 14 1 -0.000084232 0.000101863 -0.000130317 15 6 -0.000171806 0.000140703 0.000719551 16 1 -0.000049826 -0.000066044 0.000136079 17 1 -0.000052225 0.000127318 0.000185850 18 1 0.000065005 -0.000003477 -0.000036356 19 8 0.000838650 -0.000100666 -0.001122795 20 8 -0.000012183 0.000202327 0.001197911 21 8 0.000321021 -0.000328856 0.000546445 22 8 0.000316405 0.000195056 -0.001053757 23 1 -0.000005347 -0.000591784 0.000542718 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885076 RMS 0.000448258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001258170 RMS 0.000340550 Search for a local minimum. Step number 29 out of a maximum of 123 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 20 22 23 21 25 24 26 27 28 29 DE= -2.08D-04 DEPred=-1.77D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 8.4090D-02 4.2295D-01 Trust test= 1.17D+00 RLast= 1.41D-01 DXMaxT set to 8.41D-02 ITU= 1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 -1 ITU= -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00145 0.00261 0.00342 0.00423 0.00462 Eigenvalues --- 0.00535 0.00664 0.00843 0.03597 0.03849 Eigenvalues --- 0.04043 0.04814 0.05175 0.05471 0.05521 Eigenvalues --- 0.05571 0.05601 0.05772 0.05792 0.06479 Eigenvalues --- 0.07942 0.08248 0.08488 0.12111 0.14746 Eigenvalues --- 0.15807 0.15894 0.15982 0.16001 0.16003 Eigenvalues --- 0.16012 0.16044 0.16135 0.16419 0.16764 Eigenvalues --- 0.17517 0.18158 0.20998 0.21481 0.23857 Eigenvalues --- 0.27324 0.29222 0.29642 0.30049 0.30636 Eigenvalues --- 0.31960 0.33868 0.33978 0.34019 0.34119 Eigenvalues --- 0.34174 0.34228 0.34268 0.34286 0.34369 Eigenvalues --- 0.34440 0.34610 0.35040 0.36386 0.38836 Eigenvalues --- 0.45348 0.53351 0.54727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 RFO step: Lambda=-3.27251583D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24439 -0.24439 Iteration 1 RMS(Cart)= 0.01133534 RMS(Int)= 0.00013093 Iteration 2 RMS(Cart)= 0.00013546 RMS(Int)= 0.00000684 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05616 -0.00031 -0.00056 -0.00081 -0.00137 2.05479 R2 2.05990 -0.00020 -0.00006 -0.00008 -0.00013 2.05976 R3 2.05878 -0.00001 -0.00022 0.00009 -0.00013 2.05865 R4 2.86924 0.00031 0.00031 0.00063 0.00095 2.87019 R5 2.92266 -0.00027 -0.00001 -0.00203 -0.00204 2.92062 R6 2.86227 0.00103 0.00013 0.00410 0.00423 2.86650 R7 2.78828 -0.00053 0.00104 -0.00188 -0.00084 2.78745 R8 2.05985 0.00020 0.00024 0.00077 0.00101 2.06085 R9 2.87145 0.00082 0.00034 0.00409 0.00443 2.87588 R10 2.69565 -0.00024 -0.00082 0.00053 -0.00029 2.69536 R11 2.06236 -0.00007 -0.00017 -0.00038 -0.00055 2.06181 R12 2.06323 -0.00004 -0.00018 0.00001 -0.00017 2.06305 R13 2.87521 0.00031 0.00028 0.00126 0.00154 2.87675 R14 2.05873 -0.00006 -0.00037 -0.00016 -0.00053 2.05820 R15 2.06132 -0.00005 -0.00023 0.00002 -0.00021 2.06111 R16 2.05916 -0.00018 -0.00017 -0.00050 -0.00067 2.05850 R17 2.05826 -0.00001 -0.00017 0.00016 -0.00001 2.05825 R18 2.05643 -0.00004 -0.00015 -0.00019 -0.00034 2.05609 R19 2.05825 -0.00007 -0.00022 -0.00003 -0.00025 2.05801 R20 2.45781 -0.00121 -0.00122 -0.00202 -0.00324 2.45457 R21 2.68678 0.00027 0.00019 0.00301 0.00320 2.68997 R22 1.82003 -0.00041 -0.00055 -0.00091 -0.00146 1.81857 A1 1.91506 -0.00020 -0.00024 -0.00050 -0.00074 1.91432 A2 1.89839 0.00001 0.00050 0.00139 0.00189 1.90028 A3 1.93968 0.00059 0.00079 0.00510 0.00589 1.94558 A4 1.87964 0.00006 -0.00092 -0.00090 -0.00183 1.87781 A5 1.91120 -0.00016 0.00022 -0.00180 -0.00159 1.90961 A6 1.91886 -0.00033 -0.00040 -0.00347 -0.00387 1.91499 A7 1.95391 0.00079 0.00254 0.00456 0.00710 1.96101 A8 1.95072 -0.00069 -0.00019 -0.00457 -0.00477 1.94595 A9 1.89300 0.00011 0.00078 0.00088 0.00168 1.89469 A10 1.97709 0.00015 -0.00010 0.00180 0.00169 1.97878 A11 1.87141 -0.00080 -0.00268 -0.00571 -0.00839 1.86302 A12 1.80818 0.00039 -0.00069 0.00272 0.00203 1.81021 A13 1.87591 -0.00006 -0.00012 0.00343 0.00331 1.87922 A14 1.99722 -0.00011 -0.00138 0.00170 0.00033 1.99755 A15 1.91369 0.00087 0.00255 0.00301 0.00556 1.91925 A16 1.91491 0.00029 0.00010 0.00275 0.00283 1.91774 A17 1.88970 -0.00029 -0.00060 -0.00431 -0.00493 1.88477 A18 1.87017 -0.00071 -0.00051 -0.00694 -0.00745 1.86272 A19 1.88986 0.00013 -0.00075 0.00381 0.00306 1.89292 A20 1.90430 -0.00014 -0.00086 -0.00259 -0.00346 1.90084 A21 1.95777 -0.00001 0.00240 -0.00204 0.00036 1.95812 A22 1.86451 0.00007 -0.00020 0.00261 0.00242 1.86692 A23 1.92364 0.00000 -0.00079 0.00191 0.00111 1.92475 A24 1.92111 -0.00006 0.00006 -0.00340 -0.00334 1.91777 A25 1.93448 0.00000 0.00023 -0.00031 -0.00008 1.93439 A26 1.93571 -0.00003 -0.00029 -0.00017 -0.00046 1.93526 A27 1.93457 0.00004 0.00016 -0.00007 0.00008 1.93466 A28 1.88694 -0.00005 0.00027 -0.00137 -0.00110 1.88584 A29 1.88642 0.00004 -0.00032 0.00179 0.00146 1.88789 A30 1.88383 0.00000 -0.00005 0.00016 0.00011 1.88395 A31 1.90633 0.00018 0.00046 0.00104 0.00150 1.90783 A32 1.94101 0.00031 0.00035 0.00171 0.00206 1.94306 A33 1.92921 -0.00013 -0.00036 -0.00116 -0.00151 1.92769 A34 1.89623 -0.00021 -0.00026 -0.00079 -0.00105 1.89518 A35 1.89674 -0.00006 -0.00020 -0.00024 -0.00045 1.89629 A36 1.89351 -0.00009 -0.00001 -0.00061 -0.00061 1.89290 A37 1.97806 -0.00017 0.00241 -0.00300 -0.00059 1.97747 A38 1.91891 -0.00072 0.00013 -0.00276 -0.00263 1.91628 A39 1.79009 -0.00126 0.00072 -0.00850 -0.00778 1.78230 D1 0.88164 -0.00037 -0.00795 -0.02077 -0.02872 0.85292 D2 3.12087 -0.00009 -0.00617 -0.01834 -0.02451 3.09635 D3 -1.17971 0.00007 -0.00665 -0.01701 -0.02367 -1.20339 D4 -1.23694 -0.00040 -0.00831 -0.02226 -0.03056 -1.26750 D5 1.00229 -0.00012 -0.00653 -0.01983 -0.02636 0.97593 D6 2.98489 0.00004 -0.00701 -0.01850 -0.02551 2.95938 D7 2.98442 -0.00019 -0.00708 -0.01802 -0.02510 2.95932 D8 -1.05954 0.00010 -0.00529 -0.01560 -0.02089 -1.08043 D9 0.92306 0.00025 -0.00578 -0.01426 -0.02005 0.90301 D10 -1.07420 0.00002 -0.00249 0.00837 0.00589 -1.06831 D11 3.07774 -0.00024 -0.00162 0.00121 -0.00040 3.07734 D12 0.97624 0.00012 -0.00191 0.00681 0.00492 0.98116 D13 2.98381 0.00017 -0.00429 0.00926 0.00496 2.98878 D14 0.85256 -0.00009 -0.00341 0.00210 -0.00132 0.85124 D15 -1.24893 0.00027 -0.00370 0.00769 0.00399 -1.24494 D16 0.99997 0.00011 -0.00176 0.00847 0.00670 1.00667 D17 -1.13128 -0.00015 -0.00088 0.00131 0.00041 -1.13086 D18 3.05041 0.00020 -0.00117 0.00691 0.00573 3.05614 D19 -1.25074 -0.00018 0.00011 -0.00718 -0.00706 -1.25780 D20 2.93972 -0.00022 -0.00008 -0.00794 -0.00802 2.93170 D21 0.83530 -0.00022 -0.00007 -0.00753 -0.00759 0.82771 D22 0.97610 0.00045 0.00334 -0.00331 0.00003 0.97613 D23 -1.11663 0.00040 0.00314 -0.00407 -0.00093 -1.11756 D24 3.06214 0.00041 0.00316 -0.00366 -0.00050 3.06164 D25 2.99776 -0.00020 -0.00032 -0.00761 -0.00793 2.98983 D26 0.90503 -0.00024 -0.00051 -0.00838 -0.00889 0.89614 D27 -1.19938 -0.00024 -0.00050 -0.00797 -0.00847 -1.20785 D28 0.99714 0.00037 0.00623 -0.02193 -0.01570 0.98144 D29 -1.11593 -0.00018 0.00429 -0.02458 -0.02028 -1.13621 D30 3.07204 -0.00018 0.00601 -0.02538 -0.01937 3.05267 D31 0.78398 -0.00013 0.00061 0.00674 0.00734 0.79133 D32 -1.23921 -0.00022 0.00172 0.00295 0.00467 -1.23454 D33 2.91057 -0.00005 0.00064 0.01043 0.01108 2.92165 D34 -1.32585 -0.00020 0.00164 -0.00094 0.00070 -1.32515 D35 2.93414 -0.00029 0.00275 -0.00472 -0.00197 2.93217 D36 0.80074 -0.00012 0.00168 0.00276 0.00444 0.80518 D37 2.90948 0.00038 0.00259 0.00663 0.00923 2.91871 D38 0.88629 0.00030 0.00371 0.00284 0.00655 0.89284 D39 -1.24711 0.00047 0.00263 0.01033 0.01296 -1.23415 D40 -1.74598 -0.00019 0.01224 0.00130 0.01354 -1.73244 D41 0.29582 0.00006 0.01316 0.00462 0.01775 0.31357 D42 2.36013 -0.00013 0.01268 0.00183 0.01452 2.37465 D43 1.00496 -0.00019 0.00027 -0.01008 -0.00981 0.99516 D44 -1.09118 -0.00011 -0.00002 -0.00804 -0.00807 -1.09925 D45 3.09970 -0.00011 0.00012 -0.00809 -0.00796 3.09174 D46 3.11215 -0.00002 0.00039 -0.00528 -0.00490 3.10725 D47 1.01600 0.00006 0.00009 -0.00324 -0.00316 1.01284 D48 -1.07630 0.00006 0.00023 -0.00329 -0.00305 -1.07935 D49 -1.11885 0.00003 -0.00030 -0.00299 -0.00329 -1.12214 D50 3.06819 0.00011 -0.00060 -0.00095 -0.00155 3.06664 D51 0.97589 0.00011 -0.00045 -0.00099 -0.00145 0.97444 D52 1.84608 -0.00007 -0.00293 0.01222 0.00929 1.85538 Item Value Threshold Converged? Maximum Force 0.001258 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.053631 0.001800 NO RMS Displacement 0.011348 0.001200 NO Predicted change in Energy=-5.609612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.275605 1.434400 -1.539760 2 6 0 -1.524440 1.439447 -0.481277 3 1 0 -1.117653 2.335610 -0.012800 4 1 0 -2.607966 1.474818 -0.374081 5 6 0 -0.979544 0.209505 0.223846 6 6 0 0.509729 -0.043821 -0.102561 7 1 0 0.589609 -0.208733 -1.177614 8 6 0 1.128859 -1.214090 0.647890 9 1 0 0.437212 -2.056815 0.604815 10 1 0 1.235616 -0.943020 1.700021 11 6 0 2.482268 -1.612506 0.076064 12 1 0 3.169534 -0.767596 0.082824 13 1 0 2.382649 -1.958899 -0.953352 14 1 0 2.927805 -2.417416 0.659341 15 6 0 -1.271635 0.246830 1.711876 16 1 0 -0.640074 0.998081 2.184171 17 1 0 -1.073349 -0.715917 2.178370 18 1 0 -2.314209 0.507325 1.888550 19 8 0 -1.725223 -0.971905 -0.249458 20 8 0 -1.687622 -1.120381 -1.539301 21 8 0 1.283014 1.109088 0.224907 22 8 0 1.535739 1.870031 -0.951261 23 1 0 0.948139 2.623198 -0.834754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087350 0.000000 3 H 1.780094 1.089979 0.000000 4 H 1.770770 1.089390 1.758556 0.000000 5 C 2.167562 1.518837 2.143688 2.147159 0.000000 6 C 2.727287 2.545850 2.884115 3.478507 1.545526 7 H 2.511983 2.769582 3.277989 3.701958 2.145053 8 C 4.193060 3.918708 4.252492 4.715773 2.579108 9 H 4.440892 4.153495 4.700260 4.764848 2.699730 10 H 4.738621 4.248778 4.384181 4.992090 2.900748 11 C 5.100601 5.067421 5.343683 5.970317 3.914806 12 H 5.219274 5.217532 5.293297 6.214232 4.264911 13 H 5.024059 5.199707 5.619569 6.085410 4.170386 14 H 6.110744 5.999908 6.277640 6.845598 4.728398 15 C 3.461715 2.509216 2.713156 2.764950 1.516887 16 H 3.802885 2.842802 2.616056 3.262596 2.140086 17 H 4.299914 3.452941 3.756994 3.697212 2.164572 18 H 3.700199 2.666208 2.896464 2.478272 2.154359 19 O 2.767190 2.430776 3.371172 2.604078 1.475053 20 O 2.587792 2.774665 3.820857 2.989955 2.319193 21 O 3.125125 2.913697 2.706301 3.953767 2.434835 22 O 2.905126 3.125858 2.852712 4.202336 3.234946 23 H 2.618265 2.764030 2.241832 3.765220 3.265350 6 7 8 9 10 6 C 0.000000 7 H 1.090557 0.000000 8 C 1.521850 2.152672 0.000000 9 H 2.134897 2.572097 1.091063 0.000000 10 H 2.141208 3.039290 1.091721 1.754270 0.000000 11 C 2.526577 2.669166 1.522313 2.158528 2.153971 12 H 2.762748 2.925243 2.164026 3.065966 2.527081 13 H 2.810551 2.515625 2.165804 2.494434 3.063998 14 H 3.472973 3.704031 2.164332 2.517154 2.473937 15 C 2.559281 3.467120 3.004784 3.074496 2.775282 16 H 2.763467 3.777581 3.222263 3.603789 2.742350 17 H 2.856659 3.779589 2.727686 2.560445 2.368906 18 H 3.498987 4.283252 4.044406 3.974053 3.839309 19 O 2.424445 2.608132 3.001612 2.565723 3.545119 20 O 2.837527 2.479456 3.567233 3.160547 4.366919 21 O 1.426325 2.045612 2.366396 3.298887 2.527718 22 O 2.331484 2.295138 3.497804 4.364431 3.877193 23 H 2.800232 2.875053 4.117726 4.923000 4.384706 11 12 13 14 15 11 C 0.000000 12 H 1.089153 0.000000 13 H 1.090692 1.764100 0.000000 14 H 1.089310 1.764288 1.763012 0.000000 15 C 4.497200 4.838063 5.032145 5.083438 0.000000 16 H 4.583481 4.695358 5.265419 5.169186 1.089178 17 H 4.226817 4.732446 4.826657 4.605626 1.088034 18 H 5.548421 5.912487 6.018234 6.127297 1.089050 19 O 4.268409 4.910275 4.283018 4.956419 2.353272 20 O 4.498842 5.133002 4.196851 5.274324 3.551403 21 O 2.977824 2.664786 3.465549 3.915393 3.079091 22 O 3.752250 3.270426 3.921475 4.786867 4.196240 23 H 4.596122 4.156203 4.802864 5.617757 4.130357 16 17 18 19 20 16 H 0.000000 17 H 1.767923 0.000000 18 H 1.769452 1.766366 0.000000 19 O 3.313751 2.526820 2.665727 0.000000 20 O 4.410157 3.789723 3.846062 1.298905 0.000000 21 O 2.747600 3.563582 4.008721 3.688502 4.111890 22 O 3.914766 4.825875 4.974293 4.382123 4.436036 23 H 3.778536 4.931027 4.747233 4.518208 4.632279 21 22 23 21 O 0.000000 22 O 1.423473 0.000000 23 H 1.878178 0.962346 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.524416 1.432234 -1.225908 2 6 0 -1.715212 1.250487 -0.170970 3 1 0 -1.402529 2.116029 0.413086 4 1 0 -2.787068 1.123529 -0.023394 5 6 0 -0.980200 0.016311 0.322418 6 6 0 0.509797 0.016053 -0.088146 7 1 0 0.552921 0.020705 -1.177840 8 6 0 1.313072 -1.156176 0.456516 9 1 0 0.734046 -2.069296 0.310372 10 1 0 1.439923 -1.028282 1.533274 11 6 0 2.674103 -1.281475 -0.213805 12 1 0 3.246578 -0.361549 -0.103066 13 1 0 2.565199 -1.485528 -1.279690 14 1 0 3.249672 -2.094787 0.226468 15 6 0 -1.195140 -0.201773 1.808078 16 1 0 -0.641054 0.551478 2.366567 17 1 0 -0.850366 -1.186253 2.117510 18 1 0 -2.251651 -0.112585 2.056794 19 8 0 -1.592119 -1.173847 -0.297954 20 8 0 -1.604392 -1.127711 -1.595981 21 8 0 1.144961 1.203094 0.382920 22 8 0 1.235004 2.153250 -0.673191 23 1 0 0.562597 2.795441 -0.425062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4940614 1.0735346 0.8790943 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.7169434050 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 614.7005307065 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001266 -0.000783 -0.002130 Ang= -0.30 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) = -537.181332625 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000022091 0.000136589 -0.000007793 2 6 -0.000049080 -0.000115509 -0.000043810 3 1 0.000194671 -0.000034465 -0.000062321 4 1 -0.000046536 -0.000043375 -0.000049822 5 6 0.000167679 0.000092658 -0.000003167 6 6 0.000113211 -0.000095727 0.000111510 7 1 -0.000135262 -0.000001341 0.000109406 8 6 -0.000020916 -0.000090437 0.000000646 9 1 0.000006148 0.000031097 0.000066717 10 1 -0.000095288 0.000068987 0.000034877 11 6 -0.000201904 0.000049772 -0.000183198 12 1 0.000033077 0.000041110 0.000048924 13 1 0.000011146 -0.000033958 -0.000063701 14 1 -0.000021056 -0.000018320 0.000004631 15 6 0.000031730 -0.000127480 -0.000127093 16 1 0.000030731 -0.000025694 -0.000068485 17 1 0.000023549 -0.000065182 0.000037468 18 1 -0.000027969 0.000023860 -0.000033533 19 8 0.000017101 0.000076249 0.000562846 20 8 0.000050728 -0.000085637 -0.000404839 21 8 0.000071052 0.000153965 -0.000045134 22 8 -0.000050975 -0.000208119 0.000171792 23 1 -0.000123928 0.000270957 -0.000055924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562846 RMS 0.000123254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471137 RMS 0.000107368 Search for a local minimum. Step number 30 out of a maximum of 123 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 20 25 26 27 28 29 30 DE= -4.76D-05 DEPred=-5.61D-05 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 9.73D-02 DXNew= 1.4142D-01 2.9191D-01 Trust test= 8.48D-01 RLast= 9.73D-02 DXMaxT set to 1.41D-01 ITU= 1 1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= -1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00145 0.00265 0.00347 0.00428 0.00489 Eigenvalues --- 0.00539 0.00698 0.00879 0.03622 0.03926 Eigenvalues --- 0.04005 0.04806 0.05193 0.05484 0.05519 Eigenvalues --- 0.05525 0.05597 0.05766 0.05855 0.06456 Eigenvalues --- 0.08057 0.08308 0.08515 0.12062 0.15112 Eigenvalues --- 0.15654 0.15926 0.15983 0.15994 0.16012 Eigenvalues --- 0.16018 0.16033 0.16135 0.16636 0.16814 Eigenvalues --- 0.17591 0.18752 0.20826 0.21992 0.23929 Eigenvalues --- 0.27527 0.29241 0.29697 0.30227 0.30551 Eigenvalues --- 0.32382 0.33884 0.33985 0.34025 0.34122 Eigenvalues --- 0.34182 0.34226 0.34270 0.34318 0.34362 Eigenvalues --- 0.34431 0.34531 0.34824 0.36467 0.38936 Eigenvalues --- 0.45226 0.53532 0.54650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 RFO step: Lambda=-3.05433052D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83995 0.21530 -0.05525 Iteration 1 RMS(Cart)= 0.00877944 RMS(Int)= 0.00003730 Iteration 2 RMS(Cart)= 0.00004373 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05479 0.00001 0.00009 -0.00017 -0.00007 2.05472 R2 2.05976 0.00002 0.00001 -0.00009 -0.00008 2.05968 R3 2.05865 0.00004 -0.00003 0.00014 0.00011 2.05876 R4 2.87019 -0.00001 -0.00008 0.00008 0.00000 2.87018 R5 2.92062 -0.00047 0.00032 -0.00107 -0.00075 2.91987 R6 2.86650 -0.00021 -0.00065 0.00017 -0.00047 2.86603 R7 2.78745 -0.00008 0.00037 -0.00067 -0.00030 2.78715 R8 2.06085 -0.00012 -0.00011 -0.00026 -0.00037 2.06048 R9 2.87588 -0.00019 -0.00063 0.00023 -0.00040 2.87548 R10 2.69536 0.00014 -0.00014 -0.00011 -0.00025 2.69511 R11 2.06181 -0.00003 0.00005 -0.00020 -0.00015 2.06166 R12 2.06305 0.00004 -0.00001 0.00008 0.00007 2.06312 R13 2.87675 -0.00010 -0.00018 -0.00013 -0.00031 2.87644 R14 2.05820 0.00005 0.00000 0.00008 0.00008 2.05828 R15 2.06111 0.00007 -0.00002 0.00013 0.00011 2.06122 R16 2.05850 0.00001 0.00007 -0.00007 0.00000 2.05849 R17 2.05825 -0.00003 -0.00004 -0.00007 -0.00010 2.05815 R18 2.05609 0.00008 0.00002 0.00012 0.00014 2.05622 R19 2.05801 0.00003 -0.00001 0.00003 0.00002 2.05803 R20 2.45457 0.00041 0.00024 0.00059 0.00083 2.45541 R21 2.68997 -0.00009 -0.00047 0.00019 -0.00028 2.68969 R22 1.81857 0.00028 0.00011 0.00009 0.00020 1.81877 A1 1.91432 -0.00009 0.00006 -0.00100 -0.00094 1.91337 A2 1.90028 -0.00005 -0.00019 0.00026 0.00006 1.90034 A3 1.94558 0.00015 -0.00076 0.00173 0.00096 1.94654 A4 1.87781 0.00012 0.00008 0.00043 0.00052 1.87832 A5 1.90961 -0.00015 0.00030 -0.00121 -0.00091 1.90871 A6 1.91499 0.00002 0.00053 -0.00024 0.00029 1.91528 A7 1.96101 -0.00020 -0.00056 0.00087 0.00031 1.96132 A8 1.94595 0.00017 0.00072 0.00006 0.00078 1.94672 A9 1.89469 0.00009 -0.00009 0.00015 0.00005 1.89474 A10 1.97878 0.00003 -0.00029 -0.00013 -0.00043 1.97835 A11 1.86302 0.00006 0.00074 -0.00073 0.00000 1.86302 A12 1.81021 -0.00014 -0.00048 -0.00034 -0.00083 1.80938 A13 1.87922 -0.00009 -0.00056 -0.00069 -0.00124 1.87798 A14 1.99755 0.00000 -0.00036 -0.00036 -0.00072 1.99683 A15 1.91925 -0.00016 -0.00031 0.00211 0.00180 1.92105 A16 1.91774 0.00000 -0.00043 0.00017 -0.00026 1.91748 A17 1.88477 0.00005 0.00065 0.00009 0.00074 1.88551 A18 1.86272 0.00020 0.00108 -0.00128 -0.00020 1.86252 A19 1.89292 0.00008 -0.00066 0.00059 -0.00007 1.89285 A20 1.90084 0.00000 0.00036 -0.00036 0.00000 1.90084 A21 1.95812 -0.00024 0.00049 -0.00123 -0.00074 1.95738 A22 1.86692 -0.00006 -0.00043 0.00000 -0.00043 1.86649 A23 1.92475 0.00003 -0.00036 0.00009 -0.00026 1.92448 A24 1.91777 0.00020 0.00055 0.00095 0.00150 1.91927 A25 1.93439 -0.00003 0.00006 -0.00016 -0.00010 1.93430 A26 1.93526 0.00004 0.00001 0.00025 0.00026 1.93551 A27 1.93466 -0.00004 0.00002 -0.00016 -0.00014 1.93452 A28 1.88584 0.00001 0.00024 0.00007 0.00031 1.88615 A29 1.88789 0.00002 -0.00031 0.00012 -0.00019 1.88770 A30 1.88395 -0.00001 -0.00003 -0.00011 -0.00014 1.88381 A31 1.90783 -0.00010 -0.00014 -0.00043 -0.00057 1.90726 A32 1.94306 0.00003 -0.00025 0.00063 0.00038 1.94344 A33 1.92769 -0.00004 0.00016 -0.00022 -0.00006 1.92763 A34 1.89518 0.00002 0.00011 -0.00018 -0.00007 1.89511 A35 1.89629 0.00006 0.00003 0.00012 0.00014 1.89643 A36 1.89290 0.00003 0.00010 0.00009 0.00018 1.89308 A37 1.97747 0.00002 0.00064 -0.00035 0.00029 1.97775 A38 1.91628 -0.00001 0.00045 -0.00075 -0.00030 1.91598 A39 1.78230 0.00021 0.00141 -0.00063 0.00078 1.78308 D1 0.85292 -0.00004 0.00280 -0.00575 -0.00295 0.84997 D2 3.09635 -0.00003 0.00253 -0.00516 -0.00263 3.09373 D3 -1.20339 -0.00005 0.00228 -0.00545 -0.00317 -1.20656 D4 -1.26750 0.00007 0.00301 -0.00480 -0.00178 -1.26928 D5 0.97593 0.00008 0.00274 -0.00420 -0.00146 0.97447 D6 2.95938 0.00006 0.00250 -0.00450 -0.00200 2.95738 D7 2.95932 0.00000 0.00242 -0.00446 -0.00205 2.95727 D8 -1.08043 0.00001 0.00215 -0.00387 -0.00172 -1.08216 D9 0.90301 -0.00001 0.00190 -0.00417 -0.00227 0.90075 D10 -1.06831 0.00004 -0.00151 0.00143 -0.00007 -1.06838 D11 3.07734 0.00011 -0.00030 0.00196 0.00165 3.07899 D12 0.98116 -0.00003 -0.00122 0.00230 0.00108 0.98224 D13 2.98878 -0.00004 -0.00176 0.00071 -0.00105 2.98773 D14 0.85124 0.00002 -0.00056 0.00124 0.00068 0.85192 D15 -1.24494 -0.00011 -0.00148 0.00158 0.00011 -1.24484 D16 1.00667 0.00008 -0.00147 0.00164 0.00017 1.00684 D17 -1.13086 0.00014 -0.00027 0.00216 0.00189 -1.12897 D18 3.05614 0.00000 -0.00118 0.00251 0.00132 3.05747 D19 -1.25780 0.00006 0.00116 -0.00533 -0.00417 -1.26197 D20 2.93170 0.00008 0.00126 -0.00521 -0.00395 2.92775 D21 0.82771 0.00005 0.00120 -0.00559 -0.00439 0.82332 D22 0.97613 -0.00005 0.00075 -0.00419 -0.00345 0.97268 D23 -1.11756 -0.00003 0.00086 -0.00408 -0.00322 -1.12078 D24 3.06164 -0.00006 0.00079 -0.00446 -0.00366 3.05797 D25 2.98983 -0.00004 0.00120 -0.00533 -0.00414 2.98569 D26 0.89614 -0.00003 0.00131 -0.00522 -0.00391 0.89223 D27 -1.20785 -0.00006 0.00124 -0.00560 -0.00436 -1.21221 D28 0.98144 -0.00007 0.00392 -0.00175 0.00217 0.98362 D29 -1.13621 0.00009 0.00422 -0.00244 0.00177 -1.13444 D30 3.05267 0.00010 0.00446 -0.00179 0.00267 3.05534 D31 0.79133 -0.00005 -0.00104 -0.01087 -0.01191 0.77942 D32 -1.23454 -0.00002 -0.00036 -0.01100 -0.01136 -1.24590 D33 2.92165 -0.00011 -0.00163 -0.01114 -0.01277 2.90888 D34 -1.32515 0.00007 0.00026 -0.00986 -0.00960 -1.33474 D35 2.93217 0.00010 0.00094 -0.00998 -0.00904 2.92312 D36 0.80518 0.00001 -0.00033 -0.01013 -0.01046 0.79472 D37 2.91871 -0.00011 -0.00089 -0.00934 -0.01023 2.90848 D38 0.89284 -0.00008 -0.00021 -0.00946 -0.00968 0.88317 D39 -1.23415 -0.00017 -0.00148 -0.00961 -0.01109 -1.24524 D40 -1.73244 0.00017 0.00060 0.01361 0.01421 -1.71824 D41 0.31357 0.00001 0.00013 0.01400 0.01414 0.32771 D42 2.37465 0.00014 0.00054 0.01357 0.01411 2.38876 D43 0.99516 0.00003 0.00163 -0.00222 -0.00059 0.99457 D44 -1.09925 0.00000 0.00129 -0.00237 -0.00108 -1.10033 D45 3.09174 0.00001 0.00130 -0.00229 -0.00098 3.09075 D46 3.10725 0.00000 0.00087 -0.00224 -0.00137 3.10588 D47 1.01284 -0.00003 0.00052 -0.00238 -0.00186 1.01099 D48 -1.07935 -0.00002 0.00054 -0.00230 -0.00176 -1.08112 D49 -1.12214 0.00006 0.00046 -0.00160 -0.00115 -1.12329 D50 3.06664 0.00003 0.00011 -0.00175 -0.00164 3.06500 D51 0.97444 0.00004 0.00013 -0.00167 -0.00154 0.97290 D52 1.85538 0.00003 -0.00215 0.01048 0.00833 1.86371 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.035466 0.001800 NO RMS Displacement 0.008779 0.001200 NO Predicted change in Energy=-6.188472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.270816 1.433446 -1.542650 2 6 0 -1.523365 1.437291 -0.485083 3 1 0 -1.120097 2.334477 -0.015618 4 1 0 -2.607402 1.469764 -0.381594 5 6 0 -0.977069 0.209601 0.222872 6 6 0 0.512855 -0.041502 -0.100401 7 1 0 0.593565 -0.207953 -1.174955 8 6 0 1.131130 -1.210820 0.651802 9 1 0 0.435065 -2.050208 0.617628 10 1 0 1.245742 -0.935118 1.701939 11 6 0 2.477910 -1.618781 0.071557 12 1 0 3.169094 -0.776997 0.068096 13 1 0 2.368661 -1.971028 -0.954952 14 1 0 2.924393 -2.422206 0.656152 15 6 0 -1.271402 0.247442 1.710191 16 1 0 -0.639041 0.997673 2.182912 17 1 0 -1.075442 -0.715500 2.177437 18 1 0 -2.313758 0.510000 1.885156 19 8 0 -1.719649 -0.973973 -0.249401 20 8 0 -1.677993 -1.126379 -1.539104 21 8 0 1.285728 1.111535 0.227011 22 8 0 1.523800 1.880896 -0.946555 23 1 0 0.940944 2.635573 -0.815986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087311 0.000000 3 H 1.779438 1.089938 0.000000 4 H 1.770829 1.089450 1.758904 0.000000 5 C 2.168214 1.518835 2.142996 2.147411 0.000000 6 C 2.727093 2.545780 2.884267 3.478361 1.545131 7 H 2.511037 2.768419 3.277904 3.700047 2.143634 8 C 4.192506 3.918079 4.252364 4.714876 2.577999 9 H 4.439896 4.148984 4.695210 4.758703 2.693826 10 H 4.740308 4.251981 4.386052 4.997128 2.904981 11 C 5.096537 5.065532 5.346166 5.966980 3.911874 12 H 5.214725 5.218069 5.299569 6.214343 4.264739 13 H 5.018130 5.194736 5.620601 6.076923 4.163691 14 H 6.107418 5.998390 6.279746 6.842887 4.726050 15 C 3.462309 2.509672 2.712384 2.766683 1.516636 16 H 3.803794 2.844905 2.617631 3.267109 2.139410 17 H 4.300603 3.453137 3.756839 3.697420 2.164674 18 H 3.700046 2.665075 2.892488 2.479018 2.154104 19 O 2.769406 2.430693 3.370453 2.603350 1.474895 20 O 2.592009 2.776198 3.822275 2.990584 2.319633 21 O 3.125899 2.916195 2.709695 3.956664 2.435929 22 O 2.892303 3.113672 2.839467 4.189874 3.227248 23 H 2.620120 2.760107 2.231398 3.760128 3.262413 6 7 8 9 10 6 C 0.000000 7 H 1.090361 0.000000 8 C 1.521637 2.152153 0.000000 9 H 2.134600 2.575341 1.090984 0.000000 10 H 2.141052 3.038194 1.091758 1.753954 0.000000 11 C 2.525632 2.663640 1.522147 2.158133 2.154942 12 H 2.761331 2.915876 2.163842 3.065610 2.528582 13 H 2.810222 2.511533 2.165885 2.493606 3.064820 14 H 3.472123 3.699814 2.164086 2.517265 2.474463 15 C 2.558379 3.465481 3.003144 3.063482 2.781102 16 H 2.760483 3.774669 3.217956 3.590738 2.742157 17 H 2.857534 3.779116 2.727977 2.548741 2.379543 18 H 3.498047 4.281620 4.043468 3.964508 3.846034 19 O 2.424000 2.606607 2.999201 2.559847 3.550040 20 O 2.836660 2.477113 3.563477 3.157525 4.369115 21 O 1.426193 2.045886 2.365942 3.297398 2.523054 22 O 2.331009 2.297998 3.502520 4.368706 3.875793 23 H 2.803935 2.887070 4.121324 4.926227 4.379804 11 12 13 14 15 11 C 0.000000 12 H 1.089196 0.000000 13 H 1.090749 1.764378 0.000000 14 H 1.089307 1.764200 1.762968 0.000000 15 C 4.497248 4.843960 5.027390 5.083573 0.000000 16 H 4.584652 4.703593 5.263615 5.169587 1.089124 17 H 4.228114 4.740167 4.821831 4.607150 1.088106 18 H 5.548056 5.917747 6.012218 6.127521 1.089062 19 O 4.258907 4.903000 4.266873 4.948185 2.352186 20 O 4.484218 5.118536 4.174934 5.261205 3.551143 21 O 2.983302 2.671867 3.474475 3.918764 3.079837 22 O 3.767574 3.286472 3.943498 4.800730 4.188034 23 H 4.609721 4.170358 4.824776 5.628711 4.120585 16 17 18 19 20 16 H 0.000000 17 H 1.767891 0.000000 18 H 1.769509 1.766552 0.000000 19 O 3.312287 2.524153 2.666734 0.000000 20 O 4.409583 3.787421 3.848050 1.299345 0.000000 21 O 2.746497 3.566138 4.008440 3.688984 4.112307 22 O 3.905321 4.822516 4.962338 4.376787 4.432414 23 H 3.764632 4.925046 4.733637 4.519800 4.640475 21 22 23 21 O 0.000000 22 O 1.423325 0.000000 23 H 1.878673 0.962449 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.526227 1.421459 -1.234482 2 6 0 -1.719305 1.241954 -0.179616 3 1 0 -1.412844 2.111423 0.401822 4 1 0 -2.790945 1.109498 -0.034898 5 6 0 -0.978447 0.014451 0.321607 6 6 0 0.511808 0.019473 -0.086492 7 1 0 0.555296 0.018196 -1.175985 8 6 0 1.318624 -1.147066 0.464520 9 1 0 0.738367 -2.061396 0.332049 10 1 0 1.452752 -1.008265 1.539080 11 6 0 2.673909 -1.279553 -0.215615 12 1 0 3.246977 -0.358268 -0.119831 13 1 0 2.556455 -1.495975 -1.278206 14 1 0 3.253394 -2.087581 0.229220 15 6 0 -1.194034 -0.197793 1.807763 16 1 0 -0.641284 0.558795 2.362952 17 1 0 -0.847876 -1.180363 2.121936 18 1 0 -2.250846 -0.108939 2.055373 19 8 0 -1.583189 -1.182286 -0.292740 20 8 0 -1.591885 -1.145003 -1.591521 21 8 0 1.142694 1.210780 0.379121 22 8 0 1.213302 2.162626 -0.676746 23 1 0 0.544073 2.803679 -0.416954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4896003 1.0774540 0.8798642 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.8293926485 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 614.8129783081 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001929 -0.000024 -0.002341 Ang= 0.35 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) = -537.181338751 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000046634 0.000043568 0.000013804 2 6 -0.000111976 -0.000083049 0.000008259 3 1 0.000093509 0.000050713 -0.000030175 4 1 0.000000991 -0.000034473 0.000011416 5 6 0.000036602 0.000017173 -0.000044805 6 6 -0.000081660 -0.000045802 0.000003414 7 1 -0.000008242 0.000025019 -0.000054119 8 6 -0.000014034 -0.000081184 -0.000065549 9 1 0.000014309 -0.000005243 0.000031231 10 1 -0.000037432 0.000075002 0.000010554 11 6 -0.000034199 0.000014616 -0.000012360 12 1 0.000041515 0.000035630 0.000025154 13 1 -0.000026308 0.000012561 -0.000010076 14 1 0.000021138 -0.000026940 -0.000003474 15 6 -0.000012970 0.000043453 -0.000006292 16 1 0.000012770 0.000018642 0.000004491 17 1 0.000040252 -0.000028084 -0.000021689 18 1 -0.000018199 0.000001437 0.000013048 19 8 -0.000006728 -0.000048035 0.000089013 20 8 0.000032738 0.000018525 -0.000033720 21 8 0.000011830 -0.000010819 0.000082083 22 8 0.000063081 -0.000090814 -0.000015644 23 1 -0.000063621 0.000098103 0.000005436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111976 RMS 0.000043753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115228 RMS 0.000029820 Search for a local minimum. Step number 31 out of a maximum of 123 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 20 25 26 27 28 29 30 31 DE= -6.13D-06 DEPred=-6.19D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 2.3784D-01 1.3268D-01 Trust test= 9.90D-01 RLast= 4.42D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 -1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00299 0.00352 0.00414 0.00445 Eigenvalues --- 0.00541 0.00723 0.00891 0.03639 0.03911 Eigenvalues --- 0.04195 0.04800 0.05199 0.05392 0.05498 Eigenvalues --- 0.05523 0.05589 0.05779 0.05814 0.06510 Eigenvalues --- 0.08062 0.08215 0.08387 0.11939 0.15056 Eigenvalues --- 0.15459 0.15917 0.15963 0.15997 0.16013 Eigenvalues --- 0.16030 0.16115 0.16282 0.16700 0.16802 Eigenvalues --- 0.17679 0.18888 0.20980 0.22055 0.23957 Eigenvalues --- 0.27190 0.29242 0.29707 0.30074 0.30669 Eigenvalues --- 0.32194 0.33791 0.33963 0.34018 0.34122 Eigenvalues --- 0.34167 0.34227 0.34261 0.34291 0.34415 Eigenvalues --- 0.34462 0.34669 0.34729 0.36442 0.38962 Eigenvalues --- 0.45030 0.53132 0.54852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 RFO step: Lambda=-3.53518563D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90635 0.06159 0.04277 -0.01070 Iteration 1 RMS(Cart)= 0.00515580 RMS(Int)= 0.00001464 Iteration 2 RMS(Cart)= 0.00001615 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05472 0.00000 0.00003 -0.00006 -0.00003 2.05469 R2 2.05968 0.00006 0.00001 0.00027 0.00028 2.05996 R3 2.05876 0.00000 -0.00002 0.00004 0.00002 2.05878 R4 2.87018 -0.00003 -0.00002 -0.00001 -0.00003 2.87015 R5 2.91987 -0.00011 0.00013 -0.00069 -0.00056 2.91932 R6 2.86603 -0.00002 -0.00009 -0.00005 -0.00014 2.86589 R7 2.78715 -0.00001 0.00010 0.00026 0.00036 2.78751 R8 2.06048 0.00005 0.00001 0.00013 0.00014 2.06062 R9 2.87548 -0.00004 -0.00009 -0.00002 -0.00011 2.87537 R10 2.69511 0.00002 0.00000 0.00029 0.00029 2.69540 R11 2.06166 -0.00001 0.00002 -0.00008 -0.00006 2.06160 R12 2.06312 0.00003 -0.00001 0.00015 0.00014 2.06327 R13 2.87644 -0.00001 -0.00001 -0.00003 -0.00003 2.87641 R14 2.05828 0.00005 -0.00001 0.00018 0.00017 2.05845 R15 2.06122 0.00001 -0.00001 0.00008 0.00006 2.06128 R16 2.05849 0.00003 0.00001 0.00009 0.00011 2.05860 R17 2.05815 0.00002 0.00000 0.00006 0.00006 2.05821 R18 2.05622 0.00002 -0.00001 0.00014 0.00013 2.05635 R19 2.05803 0.00002 0.00000 0.00010 0.00010 2.05813 R20 2.45541 0.00003 -0.00003 0.00006 0.00003 2.45544 R21 2.68969 0.00001 -0.00007 0.00023 0.00016 2.68985 R22 1.81877 0.00012 0.00000 0.00030 0.00031 1.81907 A1 1.91337 -0.00005 0.00010 -0.00103 -0.00093 1.91245 A2 1.90034 0.00003 -0.00004 0.00054 0.00050 1.90084 A3 1.94654 0.00002 -0.00024 0.00052 0.00028 1.94682 A4 1.87832 0.00005 -0.00003 0.00042 0.00039 1.87871 A5 1.90871 0.00000 0.00015 -0.00043 -0.00028 1.90842 A6 1.91528 -0.00003 0.00008 -0.00003 0.00005 1.91533 A7 1.96132 0.00000 -0.00015 0.00018 0.00003 1.96135 A8 1.94672 0.00001 0.00007 -0.00012 -0.00005 1.94667 A9 1.89474 0.00002 -0.00002 0.00050 0.00047 1.89521 A10 1.97835 -0.00002 -0.00002 -0.00057 -0.00059 1.97776 A11 1.86302 -0.00001 0.00015 0.00012 0.00027 1.86329 A12 1.80938 0.00001 -0.00002 -0.00005 -0.00007 1.80932 A13 1.87798 0.00000 0.00001 0.00043 0.00043 1.87841 A14 1.99683 0.00000 0.00000 -0.00020 -0.00020 1.99663 A15 1.92105 0.00000 -0.00024 -0.00004 -0.00027 1.92077 A16 1.91748 0.00002 -0.00006 0.00066 0.00060 1.91808 A17 1.88551 0.00002 0.00006 0.00000 0.00006 1.88558 A18 1.86252 -0.00003 0.00024 -0.00084 -0.00061 1.86191 A19 1.89285 0.00004 -0.00012 0.00069 0.00057 1.89342 A20 1.90084 -0.00004 0.00007 -0.00101 -0.00094 1.89991 A21 1.95738 -0.00005 0.00016 -0.00045 -0.00029 1.95709 A22 1.86649 -0.00001 -0.00005 0.00010 0.00006 1.86655 A23 1.92448 0.00001 -0.00005 0.00039 0.00035 1.92483 A24 1.91927 0.00005 -0.00003 0.00028 0.00025 1.91953 A25 1.93430 0.00000 0.00002 0.00013 0.00015 1.93444 A26 1.93551 -0.00004 -0.00002 -0.00026 -0.00028 1.93523 A27 1.93452 0.00003 0.00002 0.00000 0.00002 1.93454 A28 1.88615 0.00002 0.00002 0.00009 0.00011 1.88626 A29 1.88770 -0.00001 -0.00004 0.00004 0.00000 1.88770 A30 1.88381 0.00001 0.00001 0.00000 0.00001 1.88382 A31 1.90726 0.00000 0.00003 -0.00010 -0.00008 1.90719 A32 1.94344 -0.00006 -0.00009 -0.00031 -0.00040 1.94305 A33 1.92763 0.00003 0.00004 0.00006 0.00010 1.92773 A34 1.89511 0.00002 0.00003 -0.00005 -0.00002 1.89509 A35 1.89643 0.00000 -0.00001 0.00015 0.00014 1.89658 A36 1.89308 0.00002 0.00000 0.00026 0.00026 1.89334 A37 1.97775 -0.00009 0.00010 -0.00035 -0.00026 1.97750 A38 1.91598 0.00000 0.00012 -0.00022 -0.00010 1.91587 A39 1.78308 0.00002 0.00021 0.00022 0.00043 1.78351 D1 0.84997 -0.00002 0.00085 0.00035 0.00120 0.85117 D2 3.09373 -0.00003 0.00076 -0.00039 0.00037 3.09410 D3 -1.20656 -0.00001 0.00076 -0.00023 0.00054 -1.20602 D4 -1.26928 0.00004 0.00078 0.00159 0.00237 -1.26691 D5 0.97447 0.00002 0.00070 0.00085 0.00155 0.97602 D6 2.95738 0.00004 0.00070 0.00101 0.00171 2.95909 D7 2.95727 0.00000 0.00069 0.00135 0.00204 2.95931 D8 -1.08216 -0.00001 0.00060 0.00061 0.00121 -1.08095 D9 0.90075 0.00001 0.00060 0.00077 0.00138 0.90212 D10 -1.06838 0.00002 -0.00029 0.00539 0.00510 -1.06328 D11 3.07899 -0.00001 -0.00021 0.00436 0.00415 3.08314 D12 0.98224 0.00004 -0.00034 0.00562 0.00528 0.98752 D13 2.98773 0.00002 -0.00025 0.00590 0.00565 2.99338 D14 0.85192 0.00000 -0.00017 0.00487 0.00470 0.85661 D15 -1.24484 0.00004 -0.00030 0.00612 0.00582 -1.23901 D16 1.00684 0.00003 -0.00031 0.00618 0.00587 1.01271 D17 -1.12897 0.00001 -0.00023 0.00515 0.00492 -1.12405 D18 3.05747 0.00005 -0.00036 0.00640 0.00605 3.06351 D19 -1.26197 0.00001 0.00062 0.00343 0.00406 -1.25792 D20 2.92775 0.00003 0.00062 0.00376 0.00438 2.93213 D21 0.82332 0.00002 0.00065 0.00359 0.00425 0.82756 D22 0.97268 0.00000 0.00047 0.00309 0.00356 0.97624 D23 -1.12078 0.00002 0.00047 0.00341 0.00388 -1.11690 D24 3.05797 0.00001 0.00050 0.00325 0.00375 3.06172 D25 2.98569 -0.00002 0.00063 0.00294 0.00356 2.98925 D26 0.89223 0.00000 0.00063 0.00326 0.00389 0.89611 D27 -1.21221 -0.00001 0.00066 0.00309 0.00375 -1.20846 D28 0.98362 0.00000 0.00057 0.00095 0.00152 0.98514 D29 -1.13444 0.00000 0.00067 0.00039 0.00107 -1.13337 D30 3.05534 0.00003 0.00063 0.00102 0.00165 3.05699 D31 0.77942 0.00001 0.00091 0.00128 0.00219 0.78161 D32 -1.24590 0.00002 0.00099 0.00133 0.00232 -1.24358 D33 2.90888 0.00002 0.00087 0.00196 0.00283 2.91171 D34 -1.33474 0.00000 0.00095 0.00037 0.00132 -1.33342 D35 2.92312 0.00001 0.00103 0.00041 0.00145 2.92457 D36 0.79472 0.00000 0.00091 0.00105 0.00196 0.79668 D37 2.90848 -0.00001 0.00078 0.00050 0.00128 2.90976 D38 0.88317 0.00000 0.00086 0.00054 0.00140 0.88457 D39 -1.24524 -0.00001 0.00074 0.00118 0.00192 -1.24332 D40 -1.71824 -0.00002 -0.00123 0.00148 0.00025 -1.71799 D41 0.32771 -0.00001 -0.00132 0.00197 0.00065 0.32836 D42 2.38876 0.00000 -0.00123 0.00229 0.00106 2.38982 D43 0.99457 -0.00002 0.00038 0.00590 0.00628 1.00085 D44 -1.10033 -0.00001 0.00036 0.00587 0.00623 -1.09410 D45 3.09075 -0.00001 0.00035 0.00604 0.00639 3.09715 D46 3.10588 0.00001 0.00030 0.00675 0.00705 3.11293 D47 1.01099 0.00001 0.00028 0.00672 0.00700 1.01798 D48 -1.08112 0.00001 0.00027 0.00689 0.00716 -1.07395 D49 -1.12329 0.00004 0.00020 0.00728 0.00748 -1.11580 D50 3.06500 0.00004 0.00018 0.00726 0.00744 3.07244 D51 0.97290 0.00004 0.00017 0.00743 0.00760 0.98050 D52 1.86371 0.00001 -0.00121 0.00357 0.00236 1.86607 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.017730 0.001800 NO RMS Displacement 0.005156 0.001200 NO Predicted change in Energy=-1.483935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.273768 1.428695 -1.545701 2 6 0 -1.524396 1.435276 -0.487707 3 1 0 -1.118931 2.333557 -0.021901 4 1 0 -2.608178 1.468862 -0.381797 5 6 0 -0.977286 0.209396 0.222718 6 6 0 0.512189 -0.042066 -0.100931 7 1 0 0.593386 -0.205884 -1.175929 8 6 0 1.129443 -1.213032 0.649433 9 1 0 0.434109 -2.052857 0.612245 10 1 0 1.241577 -0.939027 1.700360 11 6 0 2.477749 -1.618248 0.070856 12 1 0 3.170445 -0.777605 0.077049 13 1 0 2.371518 -1.961646 -0.958998 14 1 0 2.920733 -2.427418 0.650271 15 6 0 -1.269594 0.251251 1.710253 16 1 0 -0.639388 1.005580 2.179392 17 1 0 -1.068812 -0.709436 2.180244 18 1 0 -2.312780 0.510225 1.885944 19 8 0 -1.720218 -0.975910 -0.245231 20 8 0 -1.678500 -1.132765 -1.534415 21 8 0 1.285768 1.109701 0.229930 22 8 0 1.524287 1.882298 -0.941519 23 1 0 0.943503 2.638284 -0.808111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087294 0.000000 3 H 1.778964 1.090086 0.000000 4 H 1.771139 1.089462 1.759284 0.000000 5 C 2.168385 1.518819 2.142886 2.147440 0.000000 6 C 2.727662 2.545548 2.882774 3.478287 1.544836 7 H 2.508953 2.766235 3.273007 3.699382 2.143754 8 C 4.191988 3.917842 4.252549 4.714425 2.577537 9 H 4.437880 4.148820 4.696244 4.758795 2.694728 10 H 4.740251 4.251536 4.387253 4.995389 2.902698 11 C 5.096175 5.064895 5.344293 5.966723 3.911600 12 H 5.220355 5.220855 5.299799 6.216883 4.266036 13 H 5.012658 5.190312 5.613391 6.074447 4.162255 14 H 6.106205 5.997880 6.279935 6.842149 4.725478 15 C 3.462315 2.509555 2.712758 2.766054 1.516561 16 H 3.802338 2.842761 2.615181 3.263503 2.139312 17 H 4.300730 3.453304 3.756563 3.698470 2.164380 18 H 3.701259 2.666737 2.896496 2.479696 2.154151 19 O 2.769957 2.431246 3.371052 2.604617 1.475084 20 O 2.593263 2.777441 3.823114 2.993541 2.319614 21 O 3.131429 2.918566 2.709948 3.958032 2.435573 22 O 2.898259 3.114522 2.834772 4.190643 3.226750 23 H 2.631243 2.764131 2.228143 3.763473 3.263669 6 7 8 9 10 6 C 0.000000 7 H 1.090435 0.000000 8 C 1.521581 2.152591 0.000000 9 H 2.134946 2.575702 1.090953 0.000000 10 H 2.140372 3.038204 1.091833 1.754028 0.000000 11 C 2.525328 2.664595 1.522130 2.158344 2.155167 12 H 2.763877 2.921994 2.164003 3.065981 2.526209 13 H 2.806808 2.508288 2.165692 2.496132 3.065078 14 H 3.472073 3.699562 2.164128 2.514963 2.477409 15 C 2.557572 3.465503 3.004138 3.068736 2.778999 16 H 2.761080 3.774328 3.223628 3.600331 2.747544 17 H 2.854594 3.778937 2.725678 2.553855 2.370843 18 H 3.497592 4.281785 4.043201 3.967002 3.842945 19 O 2.424155 2.609962 2.996201 2.556601 3.543856 20 O 2.836127 2.479735 3.558115 3.149260 4.362127 21 O 1.426346 2.046117 2.365483 3.297463 2.522183 22 O 2.331117 2.298267 3.502584 4.368995 3.875477 23 H 2.805426 2.889146 4.122092 4.927849 4.379318 11 12 13 14 15 11 C 0.000000 12 H 1.089287 0.000000 13 H 1.090783 1.764549 0.000000 14 H 1.089363 1.764319 1.763045 0.000000 15 C 4.497246 4.841472 5.027873 5.085043 0.000000 16 H 4.587694 4.702598 5.264929 5.176692 1.089156 17 H 4.225346 4.732799 4.822732 4.605295 1.088175 18 H 5.547442 5.915773 6.012195 6.127503 1.089115 19 O 4.258572 4.905281 4.268893 4.944414 2.352213 20 O 4.481852 5.122033 4.173823 5.253753 3.551137 21 O 2.981246 2.671573 3.467791 3.919312 3.075413 22 O 3.766671 3.289742 3.936243 4.801823 4.183059 23 H 4.609182 4.172658 4.818854 5.630066 4.115566 16 17 18 19 20 16 H 0.000000 17 H 1.767961 0.000000 18 H 1.769669 1.766817 0.000000 19 O 3.312596 2.525523 2.664890 0.000000 20 O 4.409606 3.788089 3.847153 1.299361 0.000000 21 O 2.741800 3.557673 4.006408 3.689377 4.114420 22 O 3.897462 4.815253 4.959861 4.379610 4.438465 23 H 3.754523 4.918019 4.731802 4.524892 4.650079 21 22 23 21 O 0.000000 22 O 1.423408 0.000000 23 H 1.879159 0.962612 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.526409 1.415645 -1.244262 2 6 0 -1.718282 1.243121 -0.188028 3 1 0 -1.408704 2.116082 0.386764 4 1 0 -2.789897 1.113622 -0.040387 5 6 0 -0.978642 0.017846 0.320348 6 6 0 0.511236 0.018756 -0.088041 7 1 0 0.554928 0.016203 -1.177598 8 6 0 1.315324 -1.148529 0.465219 9 1 0 0.734296 -2.062358 0.332918 10 1 0 1.447382 -1.008180 1.539911 11 6 0 2.671704 -1.282864 -0.212325 12 1 0 3.248341 -0.364353 -0.110473 13 1 0 2.555663 -1.493376 -1.276293 14 1 0 3.246917 -2.095578 0.229645 15 6 0 -1.193185 -0.184532 1.807954 16 1 0 -0.642184 0.577418 2.357585 17 1 0 -0.843929 -1.164000 2.128561 18 1 0 -2.250195 -0.096899 2.055384 19 8 0 -1.585053 -1.182506 -0.285701 20 8 0 -1.592915 -1.154311 -1.584732 21 8 0 1.144956 1.209143 0.376544 22 8 0 1.217244 2.160021 -0.680195 23 1 0 0.551011 2.804207 -0.419848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4899473 1.0781490 0.8795018 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.8556914525 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 614.8392785983 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001968 -0.000004 0.000660 Ang= 0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.181339172 A.U. after 15 cycles NFock= 15 Conv=0.19D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000022420 -0.000008204 -0.000003193 2 6 -0.000054615 -0.000034845 0.000036054 3 1 -0.000013131 -0.000026421 -0.000032320 4 1 0.000014668 -0.000004854 -0.000005109 5 6 -0.000057715 -0.000001961 0.000008113 6 6 0.000010424 -0.000010191 -0.000033576 7 1 0.000011858 -0.000004659 0.000012357 8 6 0.000050710 0.000002874 -0.000012416 9 1 0.000007499 0.000015769 -0.000001331 10 1 0.000030679 -0.000025045 -0.000020375 11 6 0.000006382 -0.000012307 0.000018683 12 1 -0.000023165 -0.000014924 -0.000008036 13 1 -0.000000265 -0.000003681 0.000010573 14 1 0.000010584 0.000007498 -0.000010664 15 6 -0.000031640 -0.000012114 0.000050875 16 1 -0.000003689 -0.000016473 -0.000002636 17 1 -0.000030414 0.000025498 -0.000004811 18 1 0.000019448 -0.000005045 0.000005304 19 8 0.000043112 0.000118053 0.000048475 20 8 0.000020421 0.000020015 -0.000041630 21 8 -0.000054320 0.000056314 -0.000035873 22 8 0.000002850 -0.000001567 -0.000008783 23 1 0.000017896 -0.000063730 0.000030320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118053 RMS 0.000029405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145738 RMS 0.000030326 Search for a local minimum. Step number 32 out of a maximum of 123 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 20 25 26 27 28 29 30 31 32 DE= -4.21D-07 DEPred=-1.48D-06 R= 2.84D-01 Trust test= 2.84D-01 RLast= 3.00D-02 DXMaxT set to 1.41D-01 ITU= 0 1 1 1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 -1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00286 0.00375 0.00434 0.00450 Eigenvalues --- 0.00533 0.00791 0.00883 0.03638 0.03915 Eigenvalues --- 0.04276 0.04790 0.05208 0.05315 0.05494 Eigenvalues --- 0.05523 0.05597 0.05760 0.05784 0.06710 Eigenvalues --- 0.08068 0.08302 0.08495 0.11944 0.15001 Eigenvalues --- 0.15417 0.15942 0.15959 0.16002 0.16032 Eigenvalues --- 0.16042 0.16117 0.16310 0.16731 0.16854 Eigenvalues --- 0.17689 0.18838 0.20977 0.22442 0.24534 Eigenvalues --- 0.27158 0.29222 0.29708 0.30764 0.30786 Eigenvalues --- 0.32911 0.33536 0.33945 0.34017 0.34118 Eigenvalues --- 0.34167 0.34225 0.34276 0.34290 0.34425 Eigenvalues --- 0.34460 0.34673 0.34986 0.36478 0.38926 Eigenvalues --- 0.44907 0.53336 0.55034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.38772411D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64720 0.37960 -0.01783 -0.02663 0.01766 Iteration 1 RMS(Cart)= 0.00183556 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05469 0.00001 0.00004 -0.00001 0.00003 2.05472 R2 2.05996 -0.00004 -0.00010 0.00000 -0.00010 2.05986 R3 2.05878 -0.00002 0.00001 -0.00005 -0.00004 2.05874 R4 2.87015 -0.00004 0.00000 -0.00009 -0.00009 2.87006 R5 2.91932 0.00009 0.00016 -0.00001 0.00015 2.91947 R6 2.86589 0.00005 0.00007 0.00005 0.00011 2.86600 R7 2.78751 -0.00015 -0.00022 -0.00016 -0.00038 2.78712 R8 2.06062 -0.00001 -0.00007 0.00001 -0.00006 2.06057 R9 2.87537 0.00005 0.00004 0.00003 0.00007 2.87544 R10 2.69540 -0.00003 -0.00005 0.00000 -0.00005 2.69535 R11 2.06160 -0.00002 0.00002 -0.00005 -0.00003 2.06157 R12 2.06327 -0.00002 -0.00004 -0.00002 -0.00006 2.06321 R13 2.87641 -0.00001 0.00000 -0.00001 -0.00001 2.87640 R14 2.05845 -0.00003 -0.00004 0.00000 -0.00004 2.05841 R15 2.06128 -0.00001 0.00000 -0.00003 -0.00003 2.06125 R16 2.05860 -0.00001 -0.00003 0.00002 -0.00001 2.05859 R17 2.05821 -0.00002 -0.00001 -0.00002 -0.00003 2.05818 R18 2.05635 -0.00003 -0.00003 -0.00003 -0.00006 2.05629 R19 2.05813 -0.00002 -0.00002 -0.00002 -0.00005 2.05808 R20 2.45544 0.00004 0.00007 0.00005 0.00012 2.45556 R21 2.68985 -0.00005 -0.00005 -0.00005 -0.00010 2.68975 R22 1.81907 -0.00006 -0.00008 0.00001 -0.00007 1.81900 A1 1.91245 -0.00001 0.00031 -0.00046 -0.00014 1.91230 A2 1.90084 0.00001 -0.00019 0.00018 -0.00001 1.90083 A3 1.94682 -0.00003 -0.00008 -0.00021 -0.00029 1.94653 A4 1.87871 0.00000 -0.00007 0.00031 0.00024 1.87895 A5 1.90842 0.00002 0.00005 0.00006 0.00011 1.90853 A6 1.91533 0.00001 -0.00001 0.00013 0.00011 1.91544 A7 1.96135 -0.00001 -0.00012 -0.00009 -0.00021 1.96113 A8 1.94667 0.00000 0.00001 0.00024 0.00025 1.94692 A9 1.89521 -0.00003 -0.00021 -0.00016 -0.00037 1.89484 A10 1.97776 0.00004 0.00022 0.00015 0.00037 1.97813 A11 1.86329 -0.00002 0.00002 -0.00020 -0.00018 1.86311 A12 1.80932 0.00002 0.00007 0.00004 0.00011 1.80943 A13 1.87841 -0.00002 -0.00015 -0.00009 -0.00024 1.87817 A14 1.99663 0.00009 0.00015 0.00029 0.00044 1.99707 A15 1.92077 -0.00003 0.00001 -0.00031 -0.00030 1.92047 A16 1.91808 -0.00004 -0.00020 -0.00005 -0.00025 1.91783 A17 1.88558 0.00001 0.00000 -0.00005 -0.00005 1.88552 A18 1.86191 -0.00001 0.00018 0.00021 0.00038 1.86230 A19 1.89342 -0.00001 -0.00012 0.00012 0.00000 1.89342 A20 1.89991 0.00001 0.00036 -0.00024 0.00013 1.90003 A21 1.95709 0.00002 -0.00009 0.00009 0.00000 1.95709 A22 1.86655 0.00001 0.00000 -0.00002 -0.00001 1.86654 A23 1.92483 -0.00001 -0.00006 0.00000 -0.00007 1.92477 A24 1.91953 -0.00002 -0.00008 0.00004 -0.00005 1.91948 A25 1.93444 -0.00001 -0.00007 -0.00003 -0.00010 1.93434 A26 1.93523 0.00000 0.00012 -0.00016 -0.00004 1.93519 A27 1.93454 0.00002 -0.00002 0.00023 0.00021 1.93475 A28 1.88626 0.00000 -0.00006 0.00005 -0.00001 1.88625 A29 1.88770 0.00000 0.00003 -0.00007 -0.00004 1.88766 A30 1.88382 -0.00001 0.00000 -0.00002 -0.00002 1.88380 A31 1.90719 0.00000 -0.00001 0.00004 0.00003 1.90722 A32 1.94305 0.00002 0.00014 -0.00015 -0.00001 1.94304 A33 1.92773 0.00000 -0.00002 0.00010 0.00007 1.92781 A34 1.89509 0.00000 0.00001 -0.00001 0.00001 1.89510 A35 1.89658 0.00000 -0.00004 0.00001 -0.00002 1.89655 A36 1.89334 -0.00002 -0.00009 0.00001 -0.00008 1.89326 A37 1.97750 -0.00008 -0.00008 0.00000 -0.00008 1.97742 A38 1.91587 -0.00003 0.00000 -0.00002 -0.00003 1.91585 A39 1.78351 -0.00008 -0.00025 -0.00007 -0.00032 1.78319 D1 0.85117 -0.00004 -0.00018 -0.00040 -0.00058 0.85059 D2 3.09410 0.00001 0.00002 -0.00007 -0.00005 3.09405 D3 -1.20602 0.00001 -0.00001 0.00001 0.00001 -1.20601 D4 -1.26691 -0.00003 -0.00056 0.00027 -0.00029 -1.26720 D5 0.97602 0.00002 -0.00035 0.00060 0.00025 0.97627 D6 2.95909 0.00002 -0.00038 0.00068 0.00030 2.95939 D7 2.95931 -0.00004 -0.00049 -0.00022 -0.00071 2.95860 D8 -1.08095 0.00001 -0.00028 0.00011 -0.00017 -1.08112 D9 0.90212 0.00001 -0.00031 0.00019 -0.00012 0.90200 D10 -1.06328 0.00002 -0.00157 0.00106 -0.00051 -1.06379 D11 3.08314 0.00003 -0.00131 0.00100 -0.00031 3.08284 D12 0.98752 0.00001 -0.00165 0.00077 -0.00088 0.98663 D13 2.99338 0.00000 -0.00167 0.00068 -0.00099 2.99239 D14 0.85661 0.00000 -0.00140 0.00062 -0.00078 0.85583 D15 -1.23901 -0.00002 -0.00175 0.00039 -0.00136 -1.24037 D16 1.01271 -0.00003 -0.00188 0.00067 -0.00120 1.01151 D17 -1.12405 -0.00003 -0.00162 0.00062 -0.00100 -1.12505 D18 3.06351 -0.00005 -0.00196 0.00039 -0.00157 3.06194 D19 -1.25792 -0.00002 -0.00161 -0.00031 -0.00192 -1.25984 D20 2.93213 -0.00003 -0.00172 -0.00023 -0.00195 2.93018 D21 0.82756 -0.00002 -0.00168 -0.00021 -0.00189 0.82567 D22 0.97624 0.00000 -0.00159 -0.00010 -0.00169 0.97455 D23 -1.11690 -0.00001 -0.00169 -0.00003 -0.00172 -1.11861 D24 3.06172 0.00000 -0.00165 0.00000 -0.00166 3.06006 D25 2.98925 0.00001 -0.00142 -0.00025 -0.00167 2.98759 D26 0.89611 0.00000 -0.00152 -0.00017 -0.00169 0.89442 D27 -1.20846 0.00001 -0.00148 -0.00015 -0.00163 -1.21009 D28 0.98514 -0.00001 -0.00107 0.00126 0.00019 0.98533 D29 -1.13337 0.00003 -0.00082 0.00158 0.00076 -1.13261 D30 3.05699 -0.00002 -0.00112 0.00148 0.00037 3.05735 D31 0.78161 -0.00001 -0.00107 -0.00066 -0.00173 0.77988 D32 -1.24358 -0.00001 -0.00120 -0.00058 -0.00178 -1.24537 D33 2.91171 -0.00001 -0.00129 -0.00052 -0.00181 2.90990 D34 -1.33342 -0.00001 -0.00084 -0.00070 -0.00153 -1.33496 D35 2.92457 -0.00002 -0.00097 -0.00062 -0.00159 2.92298 D36 0.79668 -0.00002 -0.00105 -0.00056 -0.00161 0.79506 D37 2.90976 0.00000 -0.00083 -0.00072 -0.00155 2.90821 D38 0.88457 -0.00001 -0.00096 -0.00064 -0.00161 0.88296 D39 -1.24332 0.00000 -0.00105 -0.00059 -0.00163 -1.24496 D40 -1.71799 0.00002 -0.00047 -0.00165 -0.00212 -1.72010 D41 0.32836 -0.00001 -0.00064 -0.00196 -0.00261 0.32575 D42 2.38982 -0.00006 -0.00078 -0.00194 -0.00273 2.38710 D43 1.00085 0.00000 -0.00234 0.00013 -0.00221 0.99864 D44 -1.09410 0.00000 -0.00230 0.00019 -0.00211 -1.09621 D45 3.09715 0.00000 -0.00236 0.00017 -0.00219 3.09495 D46 3.11293 0.00000 -0.00259 0.00034 -0.00225 3.11068 D47 1.01798 0.00000 -0.00255 0.00040 -0.00215 1.01584 D48 -1.07395 0.00000 -0.00262 0.00038 -0.00224 -1.07619 D49 -1.11580 -0.00002 -0.00268 0.00034 -0.00234 -1.11814 D50 3.07244 -0.00001 -0.00264 0.00041 -0.00223 3.07020 D51 0.98050 -0.00001 -0.00270 0.00038 -0.00232 0.97818 D52 1.86607 0.00000 -0.00032 -0.00018 -0.00050 1.86558 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.008140 0.001800 NO RMS Displacement 0.001835 0.001200 NO Predicted change in Energy=-4.962758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.272530 1.429112 -1.544930 2 6 0 -1.524275 1.435469 -0.487185 3 1 0 -1.119335 2.333696 -0.020943 4 1 0 -2.608156 1.468740 -0.382422 5 6 0 -0.977477 0.209502 0.223222 6 6 0 0.512223 -0.041625 -0.100031 7 1 0 0.593456 -0.205650 -1.174963 8 6 0 1.130162 -1.212318 0.650269 9 1 0 0.434553 -2.051960 0.614542 10 1 0 1.243876 -0.937790 1.700858 11 6 0 2.477522 -1.618352 0.070083 12 1 0 3.169698 -0.777290 0.072741 13 1 0 2.369404 -1.964394 -0.958672 14 1 0 2.922246 -2.425778 0.650584 15 6 0 -1.270929 0.250377 1.710621 16 1 0 -0.639933 1.003235 2.181022 17 1 0 -1.072073 -0.711064 2.179814 18 1 0 -2.313819 0.510785 1.885800 19 8 0 -1.719837 -0.975350 -0.246148 20 8 0 -1.676626 -1.131416 -1.535442 21 8 0 1.284953 1.110802 0.230392 22 8 0 1.525664 1.881376 -0.941875 23 1 0 0.944086 2.637126 -0.810882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087309 0.000000 3 H 1.778842 1.090032 0.000000 4 H 1.771128 1.089440 1.759376 0.000000 5 C 2.168149 1.518770 2.142882 2.147463 0.000000 6 C 2.726930 2.545392 2.882774 3.478176 1.544915 7 H 2.508231 2.766062 3.273178 3.698921 2.143619 8 C 4.191537 3.917986 4.252643 4.714821 2.578000 9 H 4.437940 4.148852 4.695997 4.758922 2.694656 10 H 4.740218 4.252359 4.387709 4.996958 2.904152 11 C 5.094919 5.064658 5.344563 5.966491 3.911716 12 H 5.217132 5.219503 5.299323 6.215740 4.265615 13 H 5.012311 5.190579 5.614643 6.074090 4.162248 14 H 6.105457 5.997941 6.279962 6.842493 4.726011 15 C 3.462374 2.509777 2.713210 2.766480 1.516621 16 H 3.803193 2.843979 2.616984 3.265248 2.139376 17 H 4.300495 3.453255 3.757143 3.698127 2.164403 18 H 3.701016 2.666360 2.895767 2.479746 2.154239 19 O 2.769180 2.430718 3.370624 2.604084 1.474883 20 O 2.592237 2.776861 3.822472 2.992994 2.319434 21 O 3.129507 2.917549 2.709104 3.957267 2.435362 22 O 2.897949 3.115720 2.837029 4.191864 3.227744 23 H 2.628975 2.764338 2.230197 3.763924 3.264220 6 7 8 9 10 6 C 0.000000 7 H 1.090404 0.000000 8 C 1.521618 2.152418 0.000000 9 H 2.134969 2.576128 1.090938 0.000000 10 H 2.140474 3.037996 1.091803 1.753984 0.000000 11 C 2.525353 2.663752 1.522124 2.158281 2.155105 12 H 2.762830 2.919001 2.163908 3.065836 2.526919 13 H 2.807744 2.508775 2.165648 2.495259 3.064936 14 H 3.472149 3.699304 2.164267 2.515880 2.476713 15 C 2.557998 3.465614 3.004839 3.067705 2.781381 16 H 2.760869 3.774293 3.222594 3.597582 2.747157 17 H 2.855842 3.779412 2.727746 2.553038 2.375800 18 H 3.497884 4.281798 4.044332 3.967027 3.845747 19 O 2.423898 2.608919 2.997033 2.557591 3.546242 20 O 2.835333 2.477955 3.558362 3.150700 4.363538 21 O 1.426317 2.046030 2.365828 3.297547 2.522040 22 O 2.331030 2.297612 3.501755 4.368534 3.874422 23 H 2.804910 2.887364 4.121626 4.927371 4.379354 11 12 13 14 15 11 C 0.000000 12 H 1.089266 0.000000 13 H 1.090767 1.764512 0.000000 14 H 1.089356 1.764270 1.763013 0.000000 15 C 4.498266 4.843338 5.028157 5.086079 0.000000 16 H 4.587735 4.704084 5.265037 5.175856 1.089141 17 H 4.227738 4.736747 4.823349 4.607968 1.088143 18 H 5.548604 5.917371 6.012496 6.129073 1.089091 19 O 4.258084 4.903924 4.267058 4.945382 2.352205 20 O 4.480153 5.118449 4.170956 5.253923 3.551179 21 O 2.982650 2.672454 3.470841 3.919781 3.076352 22 O 3.765394 3.286457 3.937274 4.799786 4.185311 23 H 4.608321 4.170417 4.819478 5.628676 4.118354 16 17 18 19 20 16 H 0.000000 17 H 1.767927 0.000000 18 H 1.769621 1.766718 0.000000 19 O 3.312423 2.524824 2.665823 0.000000 20 O 4.409488 3.787520 3.848083 1.299425 0.000000 21 O 2.742575 3.560199 4.006440 3.688887 4.112988 22 O 3.900440 4.818084 4.961442 4.379292 4.436655 23 H 3.759017 4.921334 4.733642 4.523869 4.647046 21 22 23 21 O 0.000000 22 O 1.423355 0.000000 23 H 1.878858 0.962575 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.525083 1.416155 -1.243519 2 6 0 -1.718430 1.242843 -0.187668 3 1 0 -1.409693 2.115436 0.388036 4 1 0 -2.790201 1.112961 -0.041669 5 6 0 -0.979104 0.017348 0.320487 6 6 0 0.511132 0.018947 -0.086893 7 1 0 0.555312 0.016629 -1.176400 8 6 0 1.315817 -1.148070 0.466164 9 1 0 0.734758 -2.061989 0.334753 10 1 0 1.448917 -1.007355 1.540648 11 6 0 2.671564 -1.282645 -0.212585 12 1 0 3.247267 -0.363264 -0.113560 13 1 0 2.554502 -1.495752 -1.275907 14 1 0 3.248280 -2.093651 0.230547 15 6 0 -1.195205 -0.186755 1.807693 16 1 0 -0.643488 0.573548 2.358852 17 1 0 -0.847780 -1.167192 2.127213 18 1 0 -2.252246 -0.097860 2.054437 19 8 0 -1.584671 -1.182132 -0.287638 20 8 0 -1.590664 -1.152427 -1.586709 21 8 0 1.143546 1.209834 0.378104 22 8 0 1.218493 2.159572 -0.679402 23 1 0 0.551178 2.803546 -0.421452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4899209 1.0779875 0.8797289 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.8586645545 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 614.8422514592 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000296 0.000280 -0.000052 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.181339641 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004064 -0.000006200 -0.000006547 2 6 -0.000004587 0.000003399 0.000015533 3 1 -0.000006889 0.000004171 -0.000003663 4 1 0.000009054 -0.000001187 0.000004802 5 6 -0.000017094 -0.000022165 -0.000008657 6 6 -0.000007202 -0.000007127 -0.000011173 7 1 0.000004902 0.000006332 -0.000000152 8 6 0.000002403 -0.000000389 0.000003866 9 1 -0.000000578 -0.000001745 0.000001404 10 1 0.000002150 0.000000999 0.000004141 11 6 -0.000001432 0.000003799 0.000002251 12 1 -0.000000940 0.000001355 -0.000001013 13 1 -0.000000288 0.000000438 -0.000001486 14 1 -0.000001321 0.000004176 -0.000002819 15 6 0.000006534 0.000004590 0.000003651 16 1 -0.000000565 -0.000000083 -0.000000917 17 1 0.000002811 -0.000002255 -0.000001805 18 1 0.000003457 -0.000003111 0.000000825 19 8 -0.000003797 0.000001930 -0.000010056 20 8 -0.000000356 0.000005862 0.000013633 21 8 0.000009572 0.000005800 0.000001153 22 8 -0.000002856 0.000013414 -0.000004637 23 1 0.000002958 -0.000012002 0.000001662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022165 RMS 0.000006323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014541 RMS 0.000004816 Search for a local minimum. Step number 33 out of a maximum of 123 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 20 25 26 27 28 29 30 31 32 33 DE= -4.69D-07 DEPred=-4.96D-07 R= 9.45D-01 Trust test= 9.45D-01 RLast= 1.14D-02 DXMaxT set to 1.41D-01 ITU= 0 0 1 1 1 0 0 0 -1 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 -1 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00211 0.00299 0.00378 0.00437 0.00455 Eigenvalues --- 0.00535 0.00810 0.00894 0.03634 0.03912 Eigenvalues --- 0.04560 0.04798 0.05209 0.05325 0.05491 Eigenvalues --- 0.05523 0.05596 0.05725 0.05785 0.06729 Eigenvalues --- 0.08073 0.08306 0.08523 0.11964 0.14981 Eigenvalues --- 0.15473 0.15917 0.15975 0.15995 0.16007 Eigenvalues --- 0.16038 0.16097 0.16276 0.16722 0.16884 Eigenvalues --- 0.17752 0.18690 0.20925 0.23128 0.24798 Eigenvalues --- 0.27304 0.29202 0.29710 0.30647 0.30900 Eigenvalues --- 0.32791 0.33346 0.33944 0.34023 0.34115 Eigenvalues --- 0.34168 0.34235 0.34268 0.34289 0.34430 Eigenvalues --- 0.34463 0.34653 0.34818 0.36519 0.38802 Eigenvalues --- 0.45276 0.53185 0.55307 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-6.04741685D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.91406 0.04788 0.02460 0.01194 0.00152 Iteration 1 RMS(Cart)= 0.00024789 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05472 0.00001 0.00000 0.00002 0.00002 2.05474 R2 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R3 2.05874 -0.00001 0.00000 -0.00003 -0.00002 2.05872 R4 2.87006 0.00000 0.00001 -0.00002 -0.00001 2.87005 R5 2.91947 0.00000 0.00002 -0.00001 0.00001 2.91948 R6 2.86600 0.00000 0.00000 0.00000 -0.00001 2.86599 R7 2.78712 -0.00001 0.00002 -0.00005 -0.00002 2.78710 R8 2.06057 0.00000 0.00000 0.00000 0.00000 2.06057 R9 2.87544 0.00000 0.00000 0.00001 0.00001 2.87545 R10 2.69535 0.00001 0.00000 0.00004 0.00004 2.69539 R11 2.06157 0.00000 0.00001 0.00000 0.00001 2.06158 R12 2.06321 0.00000 0.00000 0.00001 0.00001 2.06322 R13 2.87640 -0.00001 0.00000 -0.00003 -0.00002 2.87637 R14 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R15 2.06125 0.00000 0.00000 0.00000 0.00000 2.06125 R16 2.05859 0.00000 0.00000 -0.00001 -0.00001 2.05857 R17 2.05818 0.00000 0.00000 0.00000 0.00000 2.05818 R18 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R19 2.05808 0.00000 0.00000 -0.00001 -0.00001 2.05808 R20 2.45556 -0.00001 -0.00002 -0.00001 -0.00003 2.45553 R21 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 R22 1.81900 -0.00001 -0.00001 -0.00001 -0.00001 1.81899 A1 1.91230 0.00000 0.00006 -0.00004 0.00002 1.91232 A2 1.90083 0.00001 -0.00002 0.00004 0.00002 1.90085 A3 1.94653 -0.00001 -0.00001 -0.00006 -0.00007 1.94646 A4 1.87895 0.00000 -0.00004 0.00001 -0.00003 1.87892 A5 1.90853 0.00001 0.00002 0.00008 0.00010 1.90863 A6 1.91544 0.00000 -0.00001 -0.00002 -0.00003 1.91541 A7 1.96113 0.00000 0.00000 -0.00001 0.00000 1.96113 A8 1.94692 0.00001 -0.00002 0.00003 0.00001 1.94693 A9 1.89484 -0.00001 0.00001 -0.00002 -0.00001 1.89483 A10 1.97813 -0.00001 -0.00001 -0.00006 -0.00006 1.97807 A11 1.86311 0.00001 0.00002 0.00002 0.00003 1.86315 A12 1.80943 0.00000 0.00000 0.00004 0.00004 1.80947 A13 1.87817 0.00000 0.00002 0.00005 0.00007 1.87824 A14 1.99707 -0.00001 -0.00002 -0.00003 -0.00006 1.99701 A15 1.92047 0.00001 0.00000 0.00002 0.00002 1.92049 A16 1.91783 0.00001 0.00000 0.00007 0.00007 1.91790 A17 1.88552 -0.00001 0.00000 -0.00004 -0.00004 1.88548 A18 1.86230 0.00000 0.00000 -0.00006 -0.00006 1.86224 A19 1.89342 0.00000 -0.00003 0.00004 0.00001 1.89343 A20 1.90003 0.00000 0.00003 -0.00001 0.00002 1.90005 A21 1.95709 -0.00001 0.00002 -0.00005 -0.00003 1.95706 A22 1.86654 0.00000 0.00000 0.00000 0.00000 1.86654 A23 1.92477 0.00000 -0.00001 0.00002 0.00002 1.92478 A24 1.91948 0.00000 -0.00002 0.00001 -0.00001 1.91947 A25 1.93434 0.00000 0.00000 -0.00002 -0.00001 1.93433 A26 1.93519 0.00000 0.00001 -0.00001 0.00001 1.93520 A27 1.93475 0.00000 -0.00002 0.00000 -0.00001 1.93474 A28 1.88625 0.00000 -0.00001 0.00001 0.00001 1.88626 A29 1.88766 0.00000 0.00000 0.00000 0.00001 1.88766 A30 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A31 1.90722 0.00000 0.00001 0.00000 0.00000 1.90722 A32 1.94304 0.00000 0.00001 -0.00004 -0.00003 1.94301 A33 1.92781 0.00000 -0.00001 0.00001 0.00000 1.92781 A34 1.89510 0.00000 0.00000 0.00001 0.00001 1.89511 A35 1.89655 0.00000 0.00000 0.00001 0.00001 1.89656 A36 1.89326 0.00000 0.00000 0.00001 0.00000 1.89326 A37 1.97742 -0.00001 0.00001 -0.00005 -0.00004 1.97738 A38 1.91585 0.00000 0.00001 0.00003 0.00004 1.91589 A39 1.78319 -0.00001 0.00001 -0.00005 -0.00004 1.78315 D1 0.85059 0.00001 0.00009 0.00003 0.00011 0.85070 D2 3.09405 0.00000 0.00006 -0.00003 0.00003 3.09409 D3 -1.20601 0.00000 0.00006 0.00002 0.00008 -1.20593 D4 -1.26720 0.00000 0.00000 0.00007 0.00007 -1.26712 D5 0.97627 0.00000 -0.00002 0.00001 -0.00001 0.97626 D6 2.95939 0.00000 -0.00003 0.00007 0.00004 2.95943 D7 2.95860 0.00000 0.00005 0.00002 0.00007 2.95868 D8 -1.08112 0.00000 0.00002 -0.00003 -0.00001 -1.08113 D9 0.90200 0.00000 0.00002 0.00002 0.00004 0.90204 D10 -1.06379 0.00000 -0.00016 -0.00009 -0.00025 -1.06404 D11 3.08284 0.00000 -0.00015 -0.00019 -0.00035 3.08249 D12 0.98663 0.00000 -0.00015 -0.00011 -0.00025 0.98638 D13 2.99239 0.00000 -0.00012 -0.00008 -0.00020 2.99218 D14 0.85583 -0.00001 -0.00012 -0.00019 -0.00030 0.85553 D15 -1.24037 0.00000 -0.00011 -0.00010 -0.00021 -1.24058 D16 1.01151 0.00000 -0.00013 -0.00011 -0.00024 1.01127 D17 -1.12505 -0.00001 -0.00013 -0.00021 -0.00034 -1.12539 D18 3.06194 0.00000 -0.00012 -0.00012 -0.00025 3.06169 D19 -1.25984 0.00000 0.00008 0.00007 0.00015 -1.25969 D20 2.93018 0.00000 0.00007 0.00008 0.00015 2.93033 D21 0.82567 0.00000 0.00007 0.00009 0.00016 0.82584 D22 0.97455 0.00000 0.00006 0.00004 0.00010 0.97465 D23 -1.11861 0.00000 0.00004 0.00005 0.00010 -1.11851 D24 3.06006 0.00000 0.00005 0.00006 0.00011 3.06018 D25 2.98759 0.00000 0.00008 0.00006 0.00013 2.98772 D26 0.89442 0.00000 0.00006 0.00007 0.00013 0.89455 D27 -1.21009 0.00000 0.00007 0.00008 0.00015 -1.20994 D28 0.98533 0.00000 -0.00008 -0.00008 -0.00016 0.98517 D29 -1.13261 -0.00001 -0.00010 -0.00007 -0.00017 -1.13278 D30 3.05735 0.00000 -0.00010 -0.00003 -0.00014 3.05722 D31 0.77988 0.00000 0.00021 -0.00018 0.00003 0.77991 D32 -1.24537 0.00000 0.00021 -0.00019 0.00002 -1.24535 D33 2.90990 0.00000 0.00020 -0.00016 0.00005 2.90994 D34 -1.33496 0.00000 0.00021 -0.00027 -0.00006 -1.33502 D35 2.92298 0.00000 0.00021 -0.00028 -0.00008 2.92290 D36 0.79506 0.00000 0.00020 -0.00025 -0.00005 0.79501 D37 2.90821 0.00000 0.00021 -0.00022 -0.00002 2.90819 D38 0.88296 0.00000 0.00021 -0.00023 -0.00003 0.88293 D39 -1.24496 0.00000 0.00020 -0.00020 0.00000 -1.24496 D40 -1.72010 -0.00001 -0.00004 0.00005 0.00002 -1.72009 D41 0.32575 0.00000 -0.00002 0.00010 0.00008 0.32584 D42 2.38710 0.00001 -0.00002 0.00013 0.00011 2.38721 D43 0.99864 0.00000 -0.00003 0.00011 0.00009 0.99872 D44 -1.09621 0.00000 -0.00003 0.00011 0.00008 -1.09613 D45 3.09495 0.00000 -0.00003 0.00011 0.00008 3.09503 D46 3.11068 0.00000 -0.00005 0.00014 0.00009 3.11077 D47 1.01584 0.00000 -0.00005 0.00014 0.00008 1.01592 D48 -1.07619 0.00000 -0.00005 0.00013 0.00008 -1.07611 D49 -1.11814 0.00000 -0.00006 0.00016 0.00009 -1.11805 D50 3.07020 0.00000 -0.00007 0.00015 0.00009 3.07029 D51 0.97818 0.00000 -0.00007 0.00015 0.00008 0.97826 D52 1.86558 0.00000 -0.00017 -0.00038 -0.00055 1.86503 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000887 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-1.008297D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(2,3) 1.09 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5188 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5449 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5166 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4749 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0904 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5216 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4263 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0918 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5221 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0893 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0908 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0894 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0891 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0881 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0891 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2994 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4234 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9626 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.567 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9096 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.528 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.656 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.3508 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7466 -DE/DX = 0.0 ! ! A7 A(2,5,6) 112.3647 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.5505 -DE/DX = 0.0 ! ! A9 A(2,5,19) 108.5664 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.3384 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.7485 -DE/DX = 0.0 ! ! A12 A(15,5,19) 103.6725 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.6111 -DE/DX = 0.0 ! ! A14 A(5,6,8) 114.4237 -DE/DX = 0.0 ! ! A15 A(5,6,21) 110.035 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.8835 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.0324 -DE/DX = 0.0 ! ! A18 A(8,6,21) 106.7016 -DE/DX = 0.0 ! ! A19 A(6,8,9) 108.4851 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.864 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.1332 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.9447 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.2809 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.9781 -DE/DX = 0.0 ! ! A25 A(8,11,12) 110.8296 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.8784 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.8529 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.0741 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.1547 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.9335 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.2755 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.3279 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.4553 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5812 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6644 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4758 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.2978 -DE/DX = 0.0 ! ! A38 A(6,21,22) 109.77 -DE/DX = 0.0 ! ! A39 A(21,22,23) 102.169 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 48.7351 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 177.2761 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -69.0994 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -72.605 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 55.9361 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 169.5605 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 169.5155 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.9434 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 51.6811 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -60.9509 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 176.6336 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) 56.53 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 171.451 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 49.0355 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -71.0681 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 57.9552 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -64.4604 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 175.436 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -72.1835 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 167.887 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 47.3076 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 55.8377 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -64.0918 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.3288 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 171.1761 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 51.2466 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -69.3328 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 56.4554 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -64.8938 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 175.1733 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 44.6838 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -71.3543 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 166.7249 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -76.4874 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 167.4745 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 45.5537 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 166.628 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 50.5899 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -71.3308 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) -98.5547 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) 18.6643 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) 136.7706 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 57.2176 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -62.808 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 177.3278 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 178.2287 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 58.2031 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -61.6611 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -64.0647 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 175.9097 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 56.0455 -DE/DX = 0.0 ! ! D52 D(6,21,22,23) 106.8897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.272530 1.429112 -1.544930 2 6 0 -1.524275 1.435469 -0.487185 3 1 0 -1.119335 2.333696 -0.020943 4 1 0 -2.608156 1.468740 -0.382422 5 6 0 -0.977477 0.209502 0.223222 6 6 0 0.512223 -0.041625 -0.100031 7 1 0 0.593456 -0.205650 -1.174963 8 6 0 1.130162 -1.212318 0.650269 9 1 0 0.434553 -2.051960 0.614542 10 1 0 1.243876 -0.937790 1.700858 11 6 0 2.477522 -1.618352 0.070083 12 1 0 3.169698 -0.777290 0.072741 13 1 0 2.369404 -1.964394 -0.958672 14 1 0 2.922246 -2.425778 0.650584 15 6 0 -1.270929 0.250377 1.710621 16 1 0 -0.639933 1.003235 2.181022 17 1 0 -1.072073 -0.711064 2.179814 18 1 0 -2.313819 0.510785 1.885800 19 8 0 -1.719837 -0.975350 -0.246148 20 8 0 -1.676626 -1.131416 -1.535442 21 8 0 1.284953 1.110802 0.230392 22 8 0 1.525664 1.881376 -0.941875 23 1 0 0.944086 2.637126 -0.810882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087309 0.000000 3 H 1.778842 1.090032 0.000000 4 H 1.771128 1.089440 1.759376 0.000000 5 C 2.168149 1.518770 2.142882 2.147463 0.000000 6 C 2.726930 2.545392 2.882774 3.478176 1.544915 7 H 2.508231 2.766062 3.273178 3.698921 2.143619 8 C 4.191537 3.917986 4.252643 4.714821 2.578000 9 H 4.437940 4.148852 4.695997 4.758922 2.694656 10 H 4.740218 4.252359 4.387709 4.996958 2.904152 11 C 5.094919 5.064658 5.344563 5.966491 3.911716 12 H 5.217132 5.219503 5.299323 6.215740 4.265615 13 H 5.012311 5.190579 5.614643 6.074090 4.162248 14 H 6.105457 5.997941 6.279962 6.842493 4.726011 15 C 3.462374 2.509777 2.713210 2.766480 1.516621 16 H 3.803193 2.843979 2.616984 3.265248 2.139376 17 H 4.300495 3.453255 3.757143 3.698127 2.164403 18 H 3.701016 2.666360 2.895767 2.479746 2.154239 19 O 2.769180 2.430718 3.370624 2.604084 1.474883 20 O 2.592237 2.776861 3.822472 2.992994 2.319434 21 O 3.129507 2.917549 2.709104 3.957267 2.435362 22 O 2.897949 3.115720 2.837029 4.191864 3.227744 23 H 2.628975 2.764338 2.230197 3.763924 3.264220 6 7 8 9 10 6 C 0.000000 7 H 1.090404 0.000000 8 C 1.521618 2.152418 0.000000 9 H 2.134969 2.576128 1.090938 0.000000 10 H 2.140474 3.037996 1.091803 1.753984 0.000000 11 C 2.525353 2.663752 1.522124 2.158281 2.155105 12 H 2.762830 2.919001 2.163908 3.065836 2.526919 13 H 2.807744 2.508775 2.165648 2.495259 3.064936 14 H 3.472149 3.699304 2.164267 2.515880 2.476713 15 C 2.557998 3.465614 3.004839 3.067705 2.781381 16 H 2.760869 3.774293 3.222594 3.597582 2.747157 17 H 2.855842 3.779412 2.727746 2.553038 2.375800 18 H 3.497884 4.281798 4.044332 3.967027 3.845747 19 O 2.423898 2.608919 2.997033 2.557591 3.546242 20 O 2.835333 2.477955 3.558362 3.150700 4.363538 21 O 1.426317 2.046030 2.365828 3.297547 2.522040 22 O 2.331030 2.297612 3.501755 4.368534 3.874422 23 H 2.804910 2.887364 4.121626 4.927371 4.379354 11 12 13 14 15 11 C 0.000000 12 H 1.089266 0.000000 13 H 1.090767 1.764512 0.000000 14 H 1.089356 1.764270 1.763013 0.000000 15 C 4.498266 4.843338 5.028157 5.086079 0.000000 16 H 4.587735 4.704084 5.265037 5.175856 1.089141 17 H 4.227738 4.736747 4.823349 4.607968 1.088143 18 H 5.548604 5.917371 6.012496 6.129073 1.089091 19 O 4.258084 4.903924 4.267058 4.945382 2.352205 20 O 4.480153 5.118449 4.170956 5.253923 3.551179 21 O 2.982650 2.672454 3.470841 3.919781 3.076352 22 O 3.765394 3.286457 3.937274 4.799786 4.185311 23 H 4.608321 4.170417 4.819478 5.628676 4.118354 16 17 18 19 20 16 H 0.000000 17 H 1.767927 0.000000 18 H 1.769621 1.766718 0.000000 19 O 3.312423 2.524824 2.665823 0.000000 20 O 4.409488 3.787520 3.848083 1.299425 0.000000 21 O 2.742575 3.560199 4.006440 3.688887 4.112988 22 O 3.900440 4.818084 4.961442 4.379292 4.436655 23 H 3.759017 4.921334 4.733642 4.523869 4.647046 21 22 23 21 O 0.000000 22 O 1.423355 0.000000 23 H 1.878858 0.962575 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.525083 1.416155 -1.243519 2 6 0 -1.718430 1.242843 -0.187668 3 1 0 -1.409693 2.115436 0.388036 4 1 0 -2.790201 1.112961 -0.041669 5 6 0 -0.979104 0.017348 0.320487 6 6 0 0.511132 0.018947 -0.086893 7 1 0 0.555312 0.016629 -1.176400 8 6 0 1.315817 -1.148070 0.466164 9 1 0 0.734758 -2.061989 0.334753 10 1 0 1.448917 -1.007355 1.540648 11 6 0 2.671564 -1.282645 -0.212585 12 1 0 3.247267 -0.363264 -0.113560 13 1 0 2.554502 -1.495752 -1.275907 14 1 0 3.248280 -2.093651 0.230547 15 6 0 -1.195205 -0.186755 1.807693 16 1 0 -0.643488 0.573548 2.358852 17 1 0 -0.847780 -1.167192 2.127213 18 1 0 -2.252246 -0.097860 2.054437 19 8 0 -1.584671 -1.182132 -0.287638 20 8 0 -1.590664 -1.152427 -1.586709 21 8 0 1.143546 1.209834 0.378104 22 8 0 1.218493 2.159572 -0.679402 23 1 0 0.551178 2.803546 -0.421452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4899209 1.0779875 0.8797289 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37473 -19.32417 -19.32297 -19.31905 -10.36895 Alpha occ. eigenvalues -- -10.34994 -10.29445 -10.29255 -10.29125 -10.27387 Alpha occ. eigenvalues -- -1.31039 -1.24570 -1.03596 -0.99480 -0.88858 Alpha occ. eigenvalues -- -0.87440 -0.81240 -0.78712 -0.70989 -0.67464 Alpha occ. eigenvalues -- -0.64791 -0.62397 -0.60115 -0.58449 -0.56719 Alpha occ. eigenvalues -- -0.55620 -0.54649 -0.51914 -0.50357 -0.50060 Alpha occ. eigenvalues -- -0.48983 -0.48475 -0.46835 -0.45545 -0.43946 Alpha occ. eigenvalues -- -0.43458 -0.42066 -0.39875 -0.38539 -0.36775 Alpha occ. eigenvalues -- -0.34887 Alpha virt. eigenvalues -- 0.02708 0.03273 0.03688 0.04305 0.05156 Alpha virt. eigenvalues -- 0.05265 0.05604 0.05965 0.06865 0.07442 Alpha virt. eigenvalues -- 0.07896 0.08049 0.08955 0.09566 0.09843 Alpha virt. eigenvalues -- 0.10637 0.10933 0.11452 0.12095 0.12534 Alpha virt. eigenvalues -- 0.12634 0.13084 0.13295 0.13423 0.14139 Alpha virt. eigenvalues -- 0.14447 0.14989 0.15054 0.15291 0.15860 Alpha virt. eigenvalues -- 0.16636 0.16896 0.17713 0.18173 0.18472 Alpha virt. eigenvalues -- 0.19025 0.19390 0.19986 0.20394 0.20549 Alpha virt. eigenvalues -- 0.21420 0.21947 0.22605 0.22895 0.23380 Alpha virt. eigenvalues -- 0.23601 0.23991 0.24457 0.25326 0.25486 Alpha virt. eigenvalues -- 0.25967 0.26293 0.26788 0.26976 0.27809 Alpha virt. eigenvalues -- 0.28051 0.28552 0.29299 0.29327 0.29709 Alpha virt. eigenvalues -- 0.30521 0.30972 0.31312 0.31500 0.32309 Alpha virt. eigenvalues -- 0.32608 0.33425 0.33601 0.34106 0.34439 Alpha virt. eigenvalues -- 0.34457 0.35025 0.35367 0.36125 0.36985 Alpha virt. eigenvalues -- 0.37046 0.37679 0.38301 0.38406 0.39077 Alpha virt. eigenvalues -- 0.39196 0.39471 0.40237 0.40487 0.40658 Alpha virt. eigenvalues -- 0.41225 0.41780 0.41973 0.42762 0.42859 Alpha virt. eigenvalues -- 0.43571 0.43897 0.44479 0.44671 0.44964 Alpha virt. eigenvalues -- 0.45561 0.46275 0.46360 0.46787 0.47408 Alpha virt. eigenvalues -- 0.47501 0.48585 0.48732 0.48933 0.49381 Alpha virt. eigenvalues -- 0.49926 0.50528 0.50680 0.51150 0.51466 Alpha virt. eigenvalues -- 0.51603 0.52643 0.53404 0.53752 0.54244 Alpha virt. eigenvalues -- 0.54643 0.54706 0.55485 0.55806 0.56731 Alpha virt. eigenvalues -- 0.56911 0.57118 0.58101 0.58201 0.59076 Alpha virt. eigenvalues -- 0.59092 0.59758 0.60534 0.60816 0.61784 Alpha virt. eigenvalues -- 0.62020 0.62492 0.62794 0.64216 0.64902 Alpha virt. eigenvalues -- 0.65173 0.65836 0.66697 0.67564 0.67831 Alpha virt. eigenvalues -- 0.68185 0.68612 0.69605 0.70775 0.72145 Alpha virt. eigenvalues -- 0.72594 0.72944 0.73493 0.73902 0.74760 Alpha virt. eigenvalues -- 0.75602 0.76219 0.76870 0.77393 0.78380 Alpha virt. eigenvalues -- 0.78706 0.79501 0.79888 0.80048 0.80977 Alpha virt. eigenvalues -- 0.81404 0.81802 0.82489 0.83015 0.83374 Alpha virt. eigenvalues -- 0.84032 0.84415 0.84643 0.85646 0.86144 Alpha virt. eigenvalues -- 0.86599 0.87569 0.87804 0.88664 0.88689 Alpha virt. eigenvalues -- 0.89127 0.89418 0.90305 0.91017 0.91797 Alpha virt. eigenvalues -- 0.92259 0.92460 0.93068 0.93438 0.94268 Alpha virt. eigenvalues -- 0.94503 0.95427 0.96292 0.96532 0.97561 Alpha virt. eigenvalues -- 0.97896 0.98177 0.98444 0.98867 0.99374 Alpha virt. eigenvalues -- 1.00088 1.01284 1.01791 1.02049 1.02886 Alpha virt. eigenvalues -- 1.03321 1.03361 1.04273 1.04927 1.06227 Alpha virt. eigenvalues -- 1.06378 1.06813 1.07502 1.07782 1.08752 Alpha virt. eigenvalues -- 1.09466 1.09909 1.10785 1.11218 1.11640 Alpha virt. eigenvalues -- 1.12601 1.12984 1.13579 1.13863 1.14684 Alpha virt. eigenvalues -- 1.15115 1.15903 1.17182 1.17612 1.18041 Alpha virt. eigenvalues -- 1.18828 1.19298 1.20952 1.21189 1.21544 Alpha virt. eigenvalues -- 1.21616 1.22585 1.23068 1.23828 1.25241 Alpha virt. eigenvalues -- 1.25959 1.26649 1.26755 1.28243 1.29020 Alpha virt. eigenvalues -- 1.29356 1.30739 1.31348 1.31991 1.32114 Alpha virt. eigenvalues -- 1.32536 1.33069 1.33512 1.34651 1.35147 Alpha virt. eigenvalues -- 1.36512 1.37758 1.38037 1.38356 1.38839 Alpha virt. eigenvalues -- 1.39099 1.40584 1.41299 1.42308 1.42797 Alpha virt. eigenvalues -- 1.43145 1.43956 1.44522 1.45046 1.45623 Alpha virt. eigenvalues -- 1.47087 1.47673 1.48615 1.48684 1.49430 Alpha virt. eigenvalues -- 1.50135 1.51073 1.51464 1.52400 1.53196 Alpha virt. eigenvalues -- 1.53791 1.53864 1.54707 1.55180 1.56355 Alpha virt. eigenvalues -- 1.57230 1.57561 1.57975 1.58917 1.59483 Alpha virt. eigenvalues -- 1.59697 1.60314 1.60697 1.61611 1.61988 Alpha virt. eigenvalues -- 1.62384 1.63931 1.64284 1.64611 1.65296 Alpha virt. eigenvalues -- 1.66080 1.66806 1.67416 1.67940 1.68843 Alpha virt. eigenvalues -- 1.69231 1.70294 1.70877 1.72035 1.72272 Alpha virt. eigenvalues -- 1.72545 1.73274 1.74171 1.74542 1.75716 Alpha virt. eigenvalues -- 1.75940 1.77378 1.77804 1.78381 1.78685 Alpha virt. eigenvalues -- 1.79862 1.80669 1.82023 1.82996 1.83010 Alpha virt. eigenvalues -- 1.83961 1.84551 1.85490 1.86192 1.87476 Alpha virt. eigenvalues -- 1.88154 1.89351 1.89560 1.90643 1.91085 Alpha virt. eigenvalues -- 1.91349 1.92613 1.93459 1.94209 1.94751 Alpha virt. eigenvalues -- 1.95457 1.95824 1.96282 1.97294 1.98169 Alpha virt. eigenvalues -- 1.99368 2.00037 2.00337 2.01739 2.02756 Alpha virt. eigenvalues -- 2.04195 2.05176 2.06454 2.07287 2.07824 Alpha virt. eigenvalues -- 2.08448 2.09789 2.10753 2.11359 2.12223 Alpha virt. eigenvalues -- 2.12635 2.14048 2.14167 2.15064 2.16389 Alpha virt. eigenvalues -- 2.16878 2.17108 2.18541 2.20363 2.20946 Alpha virt. eigenvalues -- 2.21759 2.22283 2.22829 2.23845 2.24916 Alpha virt. eigenvalues -- 2.25487 2.26252 2.27213 2.27633 2.29166 Alpha virt. eigenvalues -- 2.30182 2.31790 2.32609 2.32696 2.34106 Alpha virt. eigenvalues -- 2.35719 2.36113 2.37135 2.38257 2.38433 Alpha virt. eigenvalues -- 2.39731 2.40860 2.41098 2.42867 2.44384 Alpha virt. eigenvalues -- 2.45910 2.47685 2.48136 2.49510 2.51156 Alpha virt. eigenvalues -- 2.51376 2.51957 2.53501 2.55443 2.58455 Alpha virt. eigenvalues -- 2.60115 2.61825 2.62655 2.63274 2.64431 Alpha virt. eigenvalues -- 2.65952 2.67936 2.69048 2.70378 2.71997 Alpha virt. eigenvalues -- 2.74276 2.76188 2.76886 2.77803 2.79478 Alpha virt. eigenvalues -- 2.82026 2.82753 2.84727 2.86433 2.88698 Alpha virt. eigenvalues -- 2.91525 2.93075 2.95449 2.96902 2.98203 Alpha virt. eigenvalues -- 3.00283 3.02712 3.03582 3.04838 3.06838 Alpha virt. eigenvalues -- 3.08316 3.10450 3.11820 3.13626 3.16754 Alpha virt. eigenvalues -- 3.19234 3.19661 3.22274 3.24545 3.25098 Alpha virt. eigenvalues -- 3.26028 3.26828 3.27702 3.29295 3.31490 Alpha virt. eigenvalues -- 3.33831 3.35111 3.36870 3.37657 3.38302 Alpha virt. eigenvalues -- 3.40074 3.41273 3.43261 3.44103 3.45753 Alpha virt. eigenvalues -- 3.46246 3.46632 3.47531 3.48508 3.49274 Alpha virt. eigenvalues -- 3.51474 3.52216 3.52752 3.54752 3.55426 Alpha virt. eigenvalues -- 3.56175 3.57635 3.58395 3.59821 3.60693 Alpha virt. eigenvalues -- 3.62110 3.63491 3.63954 3.64667 3.65666 Alpha virt. eigenvalues -- 3.66143 3.67481 3.67658 3.69177 3.71319 Alpha virt. eigenvalues -- 3.71596 3.73773 3.74054 3.74796 3.75983 Alpha virt. eigenvalues -- 3.76536 3.76949 3.78000 3.78583 3.79875 Alpha virt. eigenvalues -- 3.80845 3.82943 3.83588 3.84909 3.85364 Alpha virt. eigenvalues -- 3.86945 3.87527 3.89166 3.90595 3.91620 Alpha virt. eigenvalues -- 3.92428 3.94658 3.95483 3.96304 3.96977 Alpha virt. eigenvalues -- 3.99217 4.01498 4.01806 4.02752 4.03424 Alpha virt. eigenvalues -- 4.04464 4.05400 4.05600 4.07236 4.08875 Alpha virt. eigenvalues -- 4.09326 4.11104 4.12966 4.13631 4.14471 Alpha virt. eigenvalues -- 4.15202 4.16920 4.18519 4.19312 4.19805 Alpha virt. eigenvalues -- 4.20928 4.22649 4.23539 4.25505 4.26046 Alpha virt. eigenvalues -- 4.28052 4.28785 4.30718 4.32242 4.34825 Alpha virt. eigenvalues -- 4.35479 4.36908 4.37171 4.39573 4.41254 Alpha virt. eigenvalues -- 4.42073 4.43542 4.44703 4.45656 4.45902 Alpha virt. eigenvalues -- 4.46587 4.48792 4.49305 4.50196 4.52397 Alpha virt. eigenvalues -- 4.53499 4.54251 4.56371 4.56998 4.58106 Alpha virt. eigenvalues -- 4.60337 4.60912 4.61953 4.63202 4.64689 Alpha virt. eigenvalues -- 4.65501 4.67052 4.67512 4.68812 4.69353 Alpha virt. eigenvalues -- 4.72135 4.72195 4.73285 4.75440 4.78188 Alpha virt. eigenvalues -- 4.78621 4.80051 4.81642 4.82587 4.83807 Alpha virt. eigenvalues -- 4.85409 4.87435 4.89061 4.90645 4.91766 Alpha virt. eigenvalues -- 4.92760 4.94379 4.96380 4.97023 4.98143 Alpha virt. eigenvalues -- 5.00189 5.01713 5.03587 5.04141 5.05150 Alpha virt. eigenvalues -- 5.08019 5.09055 5.09900 5.11510 5.13286 Alpha virt. eigenvalues -- 5.14460 5.15718 5.16525 5.18683 5.20138 Alpha virt. eigenvalues -- 5.20248 5.22024 5.23304 5.24394 5.25622 Alpha virt. eigenvalues -- 5.25820 5.27725 5.28905 5.30234 5.31856 Alpha virt. eigenvalues -- 5.33448 5.34311 5.37693 5.39526 5.41027 Alpha virt. eigenvalues -- 5.42208 5.44237 5.46753 5.47829 5.48248 Alpha virt. eigenvalues -- 5.49509 5.50303 5.56047 5.57336 5.59242 Alpha virt. eigenvalues -- 5.60046 5.60978 5.63272 5.68331 5.71354 Alpha virt. eigenvalues -- 5.72333 5.75956 5.79140 5.80645 5.84902 Alpha virt. eigenvalues -- 5.85757 5.87618 5.89549 5.92176 5.94626 Alpha virt. eigenvalues -- 5.95260 5.98152 5.99471 6.00962 6.02131 Alpha virt. eigenvalues -- 6.04344 6.06714 6.07706 6.10794 6.11336 Alpha virt. eigenvalues -- 6.12571 6.22291 6.25349 6.28757 6.32561 Alpha virt. eigenvalues -- 6.33565 6.37681 6.39419 6.41864 6.46268 Alpha virt. eigenvalues -- 6.50667 6.52034 6.54214 6.55706 6.58531 Alpha virt. eigenvalues -- 6.60550 6.60821 6.63323 6.64961 6.67744 Alpha virt. eigenvalues -- 6.70438 6.71063 6.72188 6.74888 6.75334 Alpha virt. eigenvalues -- 6.76027 6.83069 6.84521 6.84986 6.86662 Alpha virt. eigenvalues -- 6.93811 6.94517 6.97391 6.98850 7.02758 Alpha virt. eigenvalues -- 7.06129 7.06257 7.08255 7.11130 7.18320 Alpha virt. eigenvalues -- 7.20868 7.21730 7.25199 7.27702 7.31622 Alpha virt. eigenvalues -- 7.37332 7.39379 7.45684 7.48813 7.52346 Alpha virt. eigenvalues -- 7.63655 7.76714 7.84435 7.93145 8.02469 Alpha virt. eigenvalues -- 8.20784 8.35842 8.41925 13.86440 15.66914 Alpha virt. eigenvalues -- 15.75487 16.28629 17.49354 17.87789 18.27718 Alpha virt. eigenvalues -- 18.30286 18.58759 19.73125 Beta occ. eigenvalues -- -19.36581 -19.32293 -19.31904 -19.30742 -10.36929 Beta occ. eigenvalues -- -10.34969 -10.29428 -10.29256 -10.29125 -10.27387 Beta occ. eigenvalues -- -1.28198 -1.24555 -1.03450 -0.97232 -0.88228 Beta occ. eigenvalues -- -0.86227 -0.81126 -0.78589 -0.70790 -0.66727 Beta occ. eigenvalues -- -0.64730 -0.60961 -0.58443 -0.57475 -0.55877 Beta occ. eigenvalues -- -0.55498 -0.51886 -0.51140 -0.50160 -0.49513 Beta occ. eigenvalues -- -0.48833 -0.47277 -0.46619 -0.45380 -0.43670 Beta occ. eigenvalues -- -0.43244 -0.41962 -0.39734 -0.36817 -0.34433 Beta virt. eigenvalues -- -0.03445 0.02716 0.03282 0.03693 0.04332 Beta virt. eigenvalues -- 0.05156 0.05286 0.05628 0.05990 0.06860 Beta virt. eigenvalues -- 0.07456 0.07909 0.08079 0.08982 0.09591 Beta virt. eigenvalues -- 0.09851 0.10673 0.11004 0.11470 0.12132 Beta virt. eigenvalues -- 0.12651 0.12754 0.13097 0.13306 0.13441 Beta virt. eigenvalues -- 0.14216 0.14500 0.15005 0.15070 0.15327 Beta virt. eigenvalues -- 0.15913 0.16660 0.16950 0.17903 0.18191 Beta virt. eigenvalues -- 0.18491 0.19059 0.19397 0.20071 0.20486 Beta virt. eigenvalues -- 0.20675 0.21722 0.22047 0.22884 0.23165 Beta virt. eigenvalues -- 0.23420 0.23788 0.24018 0.24530 0.25359 Beta virt. eigenvalues -- 0.25513 0.26022 0.26358 0.26852 0.27127 Beta virt. eigenvalues -- 0.27926 0.28138 0.28609 0.29382 0.29577 Beta virt. eigenvalues -- 0.29962 0.30574 0.31033 0.31350 0.31550 Beta virt. eigenvalues -- 0.32490 0.32629 0.33491 0.33642 0.34148 Beta virt. eigenvalues -- 0.34477 0.34551 0.35054 0.35372 0.36172 Beta virt. eigenvalues -- 0.37019 0.37070 0.37698 0.38328 0.38440 Beta virt. eigenvalues -- 0.39095 0.39207 0.39487 0.40247 0.40549 Beta virt. eigenvalues -- 0.40701 0.41246 0.41784 0.42013 0.42804 Beta virt. eigenvalues -- 0.42912 0.43601 0.43898 0.44504 0.44675 Beta virt. eigenvalues -- 0.44982 0.45565 0.46322 0.46373 0.46823 Beta virt. eigenvalues -- 0.47428 0.47541 0.48595 0.48742 0.48979 Beta virt. eigenvalues -- 0.49421 0.49947 0.50559 0.50673 0.51165 Beta virt. eigenvalues -- 0.51543 0.51635 0.52674 0.53413 0.53772 Beta virt. eigenvalues -- 0.54265 0.54664 0.54718 0.55498 0.55835 Beta virt. eigenvalues -- 0.56777 0.56926 0.57187 0.58130 0.58258 Beta virt. eigenvalues -- 0.59106 0.59128 0.59782 0.60630 0.60828 Beta virt. eigenvalues -- 0.61798 0.62040 0.62516 0.62816 0.64233 Beta virt. eigenvalues -- 0.65022 0.65212 0.65904 0.66766 0.67598 Beta virt. eigenvalues -- 0.67823 0.68211 0.68635 0.69651 0.70848 Beta virt. eigenvalues -- 0.72287 0.72697 0.73009 0.73557 0.73943 Beta virt. eigenvalues -- 0.74926 0.75631 0.76274 0.76911 0.77446 Beta virt. eigenvalues -- 0.78450 0.78713 0.79591 0.80019 0.80119 Beta virt. eigenvalues -- 0.81016 0.81653 0.81830 0.82500 0.83073 Beta virt. eigenvalues -- 0.83382 0.84273 0.84480 0.84663 0.85668 Beta virt. eigenvalues -- 0.86190 0.86699 0.87664 0.87984 0.88702 Beta virt. eigenvalues -- 0.88722 0.89198 0.89523 0.90313 0.91128 Beta virt. eigenvalues -- 0.91831 0.92289 0.92541 0.93105 0.93501 Beta virt. eigenvalues -- 0.94289 0.94562 0.95442 0.96340 0.96622 Beta virt. eigenvalues -- 0.97597 0.97961 0.98300 0.98487 0.98984 Beta virt. eigenvalues -- 0.99498 1.00126 1.01329 1.01839 1.02096 Beta virt. eigenvalues -- 1.02931 1.03377 1.03459 1.04315 1.05124 Beta virt. eigenvalues -- 1.06281 1.06513 1.06865 1.07537 1.07819 Beta virt. eigenvalues -- 1.08835 1.09498 1.09963 1.10800 1.11250 Beta virt. eigenvalues -- 1.11685 1.12645 1.13044 1.13621 1.13907 Beta virt. eigenvalues -- 1.14705 1.15199 1.15925 1.17307 1.17635 Beta virt. eigenvalues -- 1.18052 1.18884 1.19329 1.21014 1.21256 Beta virt. eigenvalues -- 1.21576 1.21652 1.22687 1.23130 1.23864 Beta virt. eigenvalues -- 1.25254 1.25979 1.26751 1.26766 1.28259 Beta virt. eigenvalues -- 1.29120 1.29389 1.30816 1.31391 1.32062 Beta virt. eigenvalues -- 1.32170 1.32634 1.33170 1.33590 1.34661 Beta virt. eigenvalues -- 1.35224 1.36583 1.37788 1.38080 1.38430 Beta virt. eigenvalues -- 1.38877 1.39129 1.40618 1.41367 1.42360 Beta virt. eigenvalues -- 1.42824 1.43191 1.43966 1.44663 1.45130 Beta virt. eigenvalues -- 1.45654 1.47160 1.47889 1.48666 1.48937 Beta virt. eigenvalues -- 1.49591 1.50223 1.51137 1.51517 1.52445 Beta virt. eigenvalues -- 1.53345 1.53841 1.53950 1.54743 1.55218 Beta virt. eigenvalues -- 1.56380 1.57267 1.57604 1.58039 1.58976 Beta virt. eigenvalues -- 1.59516 1.59779 1.60347 1.60745 1.61658 Beta virt. eigenvalues -- 1.62035 1.62436 1.64119 1.64311 1.64732 Beta virt. eigenvalues -- 1.65336 1.66123 1.66919 1.67489 1.67993 Beta virt. eigenvalues -- 1.68884 1.69262 1.70365 1.70964 1.72138 Beta virt. eigenvalues -- 1.72378 1.72632 1.73356 1.74256 1.74575 Beta virt. eigenvalues -- 1.75752 1.75979 1.77433 1.77870 1.78497 Beta virt. eigenvalues -- 1.78832 1.79915 1.80698 1.82092 1.83046 Beta virt. eigenvalues -- 1.83145 1.84103 1.84566 1.85550 1.86294 Beta virt. eigenvalues -- 1.87555 1.88228 1.89409 1.89619 1.90702 Beta virt. eigenvalues -- 1.91279 1.91459 1.92676 1.93529 1.94294 Beta virt. eigenvalues -- 1.94814 1.95506 1.95910 1.96407 1.97460 Beta virt. eigenvalues -- 1.98370 1.99549 2.00156 2.00424 2.01850 Beta virt. eigenvalues -- 2.02828 2.04433 2.05284 2.06554 2.07514 Beta virt. eigenvalues -- 2.07922 2.08581 2.09969 2.11070 2.11454 Beta virt. eigenvalues -- 2.12450 2.12829 2.14232 2.14299 2.15174 Beta virt. eigenvalues -- 2.16691 2.17072 2.17254 2.19069 2.20685 Beta virt. eigenvalues -- 2.21384 2.22012 2.22454 2.23159 2.24405 Beta virt. eigenvalues -- 2.25066 2.25801 2.26567 2.27420 2.27781 Beta virt. eigenvalues -- 2.29512 2.30607 2.32011 2.32783 2.32987 Beta virt. eigenvalues -- 2.34309 2.35981 2.36344 2.37333 2.38414 Beta virt. eigenvalues -- 2.38563 2.40137 2.41224 2.41372 2.42986 Beta virt. eigenvalues -- 2.44677 2.46110 2.47863 2.48324 2.49706 Beta virt. eigenvalues -- 2.51249 2.51769 2.52345 2.53752 2.55650 Beta virt. eigenvalues -- 2.58760 2.60405 2.62247 2.62860 2.63402 Beta virt. eigenvalues -- 2.64655 2.66289 2.68230 2.69312 2.70614 Beta virt. eigenvalues -- 2.72220 2.74564 2.76450 2.77034 2.77979 Beta virt. eigenvalues -- 2.79662 2.82376 2.82841 2.84833 2.86538 Beta virt. eigenvalues -- 2.89024 2.91614 2.93299 2.95609 2.97093 Beta virt. eigenvalues -- 2.98427 3.00682 3.02923 3.03795 3.04916 Beta virt. eigenvalues -- 3.07207 3.08527 3.10571 3.12167 3.13823 Beta virt. eigenvalues -- 3.16825 3.19471 3.19922 3.22347 3.24972 Beta virt. eigenvalues -- 3.25304 3.26074 3.26850 3.27864 3.29545 Beta virt. eigenvalues -- 3.31914 3.34012 3.35317 3.36910 3.37903 Beta virt. eigenvalues -- 3.38464 3.40363 3.41380 3.43423 3.44372 Beta virt. eigenvalues -- 3.45867 3.46362 3.46763 3.47584 3.48538 Beta virt. eigenvalues -- 3.49329 3.51547 3.52269 3.52896 3.54833 Beta virt. eigenvalues -- 3.55484 3.56231 3.57751 3.58451 3.59906 Beta virt. eigenvalues -- 3.60766 3.62184 3.63564 3.64036 3.64719 Beta virt. eigenvalues -- 3.65734 3.66191 3.67523 3.67767 3.69221 Beta virt. eigenvalues -- 3.71363 3.71650 3.73848 3.74118 3.74870 Beta virt. eigenvalues -- 3.76007 3.76592 3.76968 3.78094 3.78639 Beta virt. eigenvalues -- 3.79927 3.80888 3.82980 3.83660 3.84950 Beta virt. eigenvalues -- 3.85452 3.87001 3.87621 3.89217 3.90642 Beta virt. eigenvalues -- 3.91648 3.92494 3.94730 3.95575 3.96401 Beta virt. eigenvalues -- 3.97076 3.99258 4.01569 4.01906 4.02790 Beta virt. eigenvalues -- 4.03501 4.04545 4.05452 4.05643 4.07314 Beta virt. eigenvalues -- 4.08921 4.09361 4.11173 4.13016 4.13687 Beta virt. eigenvalues -- 4.14572 4.15304 4.16946 4.18575 4.19412 Beta virt. eigenvalues -- 4.19896 4.20985 4.22692 4.23701 4.25673 Beta virt. eigenvalues -- 4.26099 4.28097 4.28828 4.30768 4.32287 Beta virt. eigenvalues -- 4.34969 4.35526 4.36996 4.37271 4.39720 Beta virt. eigenvalues -- 4.41334 4.42203 4.43591 4.45220 4.45833 Beta virt. eigenvalues -- 4.46162 4.46677 4.49038 4.49386 4.50249 Beta virt. eigenvalues -- 4.52470 4.53535 4.54308 4.56557 4.57057 Beta virt. eigenvalues -- 4.58742 4.60475 4.61472 4.62154 4.63229 Beta virt. eigenvalues -- 4.64819 4.65649 4.67100 4.67656 4.68849 Beta virt. eigenvalues -- 4.69895 4.72283 4.73168 4.73700 4.75573 Beta virt. eigenvalues -- 4.78346 4.78777 4.80565 4.81858 4.82764 Beta virt. eigenvalues -- 4.83967 4.85557 4.87714 4.89493 4.90777 Beta virt. eigenvalues -- 4.91925 4.93068 4.94670 4.96986 4.97067 Beta virt. eigenvalues -- 4.98293 5.00253 5.01799 5.03649 5.04332 Beta virt. eigenvalues -- 5.05191 5.08083 5.09141 5.09991 5.11590 Beta virt. eigenvalues -- 5.13420 5.14495 5.15742 5.16587 5.18799 Beta virt. eigenvalues -- 5.20192 5.20276 5.22065 5.23349 5.24465 Beta virt. eigenvalues -- 5.25655 5.25930 5.27799 5.28951 5.30288 Beta virt. eigenvalues -- 5.31893 5.33499 5.34401 5.37737 5.39577 Beta virt. eigenvalues -- 5.41055 5.42244 5.44293 5.46782 5.47884 Beta virt. eigenvalues -- 5.48277 5.49548 5.50358 5.56110 5.57384 Beta virt. eigenvalues -- 5.59275 5.60089 5.61106 5.63451 5.68398 Beta virt. eigenvalues -- 5.71449 5.72464 5.76137 5.79274 5.80725 Beta virt. eigenvalues -- 5.85070 5.85873 5.87972 5.90002 5.92367 Beta virt. eigenvalues -- 5.94721 5.95655 5.98272 5.99586 6.01105 Beta virt. eigenvalues -- 6.03032 6.04493 6.07852 6.08315 6.11165 Beta virt. eigenvalues -- 6.11906 6.12968 6.22466 6.26312 6.31019 Beta virt. eigenvalues -- 6.33534 6.36091 6.39113 6.40772 6.42598 Beta virt. eigenvalues -- 6.46689 6.50716 6.53463 6.55128 6.57419 Beta virt. eigenvalues -- 6.58779 6.60712 6.61665 6.63506 6.66233 Beta virt. eigenvalues -- 6.69521 6.71033 6.71608 6.72608 6.75150 Beta virt. eigenvalues -- 6.76238 6.77432 6.84447 6.84759 6.89612 Beta virt. eigenvalues -- 6.90896 6.94521 6.95178 6.97765 6.99033 Beta virt. eigenvalues -- 7.05488 7.06371 7.07654 7.10176 7.11468 Beta virt. eigenvalues -- 7.18514 7.22849 7.24882 7.25753 7.28869 Beta virt. eigenvalues -- 7.31953 7.39686 7.40038 7.46052 7.49882 Beta virt. eigenvalues -- 7.54830 7.63780 7.76770 7.85471 7.93237 Beta virt. eigenvalues -- 8.03722 8.20791 8.35863 8.42932 13.89192 Beta virt. eigenvalues -- 15.66937 15.76157 16.29283 17.49357 17.87786 Beta virt. eigenvalues -- 18.27737 18.30326 18.58770 19.73155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.396075 0.397471 -0.004652 -0.039971 -0.082044 -0.033704 2 C 0.397471 7.210418 0.381574 0.536905 -0.667044 -0.087329 3 H -0.004652 0.381574 0.398089 -0.015889 -0.009052 -0.024222 4 H -0.039971 0.536905 -0.015889 0.519694 -0.102997 -0.024277 5 C -0.082044 -0.667044 -0.009052 -0.102997 8.382390 -0.899164 6 C -0.033704 -0.087329 -0.024222 -0.024277 -0.899164 6.691781 7 H -0.021004 -0.086897 -0.001649 -0.005215 -0.114495 0.265897 8 C 0.014316 0.022437 0.007927 -0.001425 -0.191178 -0.419175 9 H 0.000576 0.006554 0.000706 0.000448 -0.037684 -0.054344 10 H 0.000750 0.004003 0.003003 -0.001113 0.069246 -0.111606 11 C 0.000339 -0.003532 -0.000122 0.000162 -0.073152 -0.008986 12 H 0.000016 -0.000033 0.000025 0.000025 0.006479 -0.015684 13 H -0.000041 -0.000761 -0.000168 0.000130 0.011905 -0.001555 14 H 0.000038 0.001388 0.000168 -0.000027 -0.015491 -0.004444 15 C 0.018658 -0.142143 -0.046296 -0.014485 -1.075393 -0.098106 16 H -0.005509 -0.044799 -0.007737 0.005485 -0.053536 0.003588 17 H 0.002415 0.024698 0.002664 -0.004974 -0.015210 -0.098542 18 H 0.006908 -0.043672 0.001503 -0.032072 -0.264640 0.049726 19 O 0.013809 0.001531 0.002078 -0.039994 -0.525742 0.196707 20 O 0.038519 -0.019076 -0.006427 0.002054 -0.135167 0.013897 21 O -0.013543 0.004120 0.015661 0.007000 -0.087629 -0.158363 22 O 0.018125 -0.002640 -0.003743 -0.000072 -0.032375 -0.093400 23 H 0.008447 0.002102 -0.000554 -0.000995 -0.013134 -0.014105 7 8 9 10 11 12 1 H -0.021004 0.014316 0.000576 0.000750 0.000339 0.000016 2 C -0.086897 0.022437 0.006554 0.004003 -0.003532 -0.000033 3 H -0.001649 0.007927 0.000706 0.003003 -0.000122 0.000025 4 H -0.005215 -0.001425 0.000448 -0.001113 0.000162 0.000025 5 C -0.114495 -0.191178 -0.037684 0.069246 -0.073152 0.006479 6 C 0.265897 -0.419175 -0.054344 -0.111606 -0.008986 -0.015684 7 H 0.761722 -0.148343 -0.006847 0.010295 -0.047526 -0.010448 8 C -0.148343 6.556393 0.401983 0.491801 -0.119634 0.001805 9 H -0.006847 0.401983 0.425857 -0.033189 -0.045035 0.001280 10 H 0.010295 0.491801 -0.033189 0.590213 -0.092373 -0.018311 11 C -0.047526 -0.119634 -0.045035 -0.092373 6.272242 0.402195 12 H -0.010448 0.001805 0.001280 -0.018311 0.402195 0.361260 13 H -0.016723 -0.007051 -0.014163 -0.007764 0.399086 0.013926 14 H -0.001027 -0.029253 -0.008079 0.002076 0.428388 -0.015988 15 C 0.044250 -0.003846 0.000163 -0.073351 0.005609 0.000882 16 H 0.013885 -0.004255 -0.003410 -0.005666 0.000685 0.000102 17 H 0.000385 -0.007907 0.007871 -0.023527 -0.000528 0.000662 18 H -0.002016 0.013514 -0.001486 0.002781 -0.000041 -0.000073 19 O -0.015177 0.052589 -0.006923 -0.003847 0.006281 -0.000332 20 O -0.043212 0.011667 0.013839 -0.005116 0.001136 0.000650 21 O -0.143756 0.106298 0.003221 0.000242 0.011204 -0.003397 22 O -0.023213 -0.023054 0.005103 -0.014148 0.018022 0.006350 23 H 0.021446 0.008790 0.000178 0.000480 -0.002762 -0.000086 13 14 15 16 17 18 1 H -0.000041 0.000038 0.018658 -0.005509 0.002415 0.006908 2 C -0.000761 0.001388 -0.142143 -0.044799 0.024698 -0.043672 3 H -0.000168 0.000168 -0.046296 -0.007737 0.002664 0.001503 4 H 0.000130 -0.000027 -0.014485 0.005485 -0.004974 -0.032072 5 C 0.011905 -0.015491 -1.075393 -0.053536 -0.015210 -0.264640 6 C -0.001555 -0.004444 -0.098106 0.003588 -0.098542 0.049726 7 H -0.016723 -0.001027 0.044250 0.013885 0.000385 -0.002016 8 C -0.007051 -0.029253 -0.003846 -0.004255 -0.007907 0.013514 9 H -0.014163 -0.008079 0.000163 -0.003410 0.007871 -0.001486 10 H -0.007764 0.002076 -0.073351 -0.005666 -0.023527 0.002781 11 C 0.399086 0.428388 0.005609 0.000685 -0.000528 -0.000041 12 H 0.013926 -0.015988 0.000882 0.000102 0.000662 -0.000073 13 H 0.372548 -0.002591 -0.000338 0.000141 -0.000048 0.000001 14 H -0.002591 0.372915 0.001528 -0.000447 -0.000458 0.000097 15 C -0.000338 0.001528 7.262587 0.411835 0.392731 0.550838 16 H 0.000141 -0.000447 0.411835 0.397304 -0.022444 -0.009264 17 H -0.000048 -0.000458 0.392731 -0.022444 0.479109 -0.045309 18 H 0.000001 0.000097 0.550838 -0.009264 -0.045309 0.551272 19 O -0.000094 0.001188 0.069188 -0.000915 0.023881 0.041955 20 O 0.000901 0.000012 0.023114 0.000765 -0.004985 -0.002617 21 O 0.005876 0.002801 0.056051 0.017861 0.008055 0.002237 22 O -0.002274 -0.000232 -0.001853 -0.002379 0.000176 -0.000513 23 H -0.000473 -0.000044 0.009571 0.000569 0.000278 0.000445 19 20 21 22 23 1 H 0.013809 0.038519 -0.013543 0.018125 0.008447 2 C 0.001531 -0.019076 0.004120 -0.002640 0.002102 3 H 0.002078 -0.006427 0.015661 -0.003743 -0.000554 4 H -0.039994 0.002054 0.007000 -0.000072 -0.000995 5 C -0.525742 -0.135167 -0.087629 -0.032375 -0.013134 6 C 0.196707 0.013897 -0.158363 -0.093400 -0.014105 7 H -0.015177 -0.043212 -0.143756 -0.023213 0.021446 8 C 0.052589 0.011667 0.106298 -0.023054 0.008790 9 H -0.006923 0.013839 0.003221 0.005103 0.000178 10 H -0.003847 -0.005116 0.000242 -0.014148 0.000480 11 C 0.006281 0.001136 0.011204 0.018022 -0.002762 12 H -0.000332 0.000650 -0.003397 0.006350 -0.000086 13 H -0.000094 0.000901 0.005876 -0.002274 -0.000473 14 H 0.001188 0.000012 0.002801 -0.000232 -0.000044 15 C 0.069188 0.023114 0.056051 -0.001853 0.009571 16 H -0.000915 0.000765 0.017861 -0.002379 0.000569 17 H 0.023881 -0.004985 0.008055 0.000176 0.000278 18 H 0.041955 -0.002617 0.002237 -0.000513 0.000445 19 O 8.807323 -0.306736 0.015281 0.000842 0.000586 20 O -0.306736 8.853626 0.012556 0.002659 -0.000060 21 O 0.015281 0.012556 8.879738 -0.177150 0.012075 22 O 0.000842 0.002659 -0.177150 8.544135 0.165387 23 H 0.000586 -0.000060 0.012075 0.165387 0.620354 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000364 -0.002767 -0.001110 0.001506 -0.009812 0.007534 2 C -0.002767 0.012962 0.000420 -0.001319 -0.012972 0.007098 3 H -0.001110 0.000420 0.004365 -0.006837 0.023984 -0.008282 4 H 0.001506 -0.001319 -0.006837 0.009919 -0.018651 0.000389 5 C -0.009812 -0.012972 0.023984 -0.018651 -0.059859 0.078185 6 C 0.007534 0.007098 -0.008282 0.000389 0.078185 -0.001805 7 H -0.002906 0.002721 0.003822 -0.001330 0.011583 -0.025653 8 C 0.000194 0.004112 -0.000665 0.000815 -0.007699 -0.007050 9 H 0.000264 0.001197 -0.000083 0.000006 0.002673 -0.003344 10 H -0.000224 0.000144 0.000283 0.000056 -0.006544 0.000867 11 C 0.000049 0.000021 -0.000132 0.000068 0.002386 -0.002443 12 H 0.000028 0.000017 0.000021 -0.000015 -0.001434 0.001972 13 H 0.000061 -0.000065 -0.000076 0.000028 -0.002444 0.002913 14 H -0.000014 0.000003 -0.000004 0.000008 0.002203 -0.002471 15 C 0.003565 -0.001601 -0.008400 0.008139 -0.016203 -0.009929 16 H 0.000343 -0.000143 -0.000561 -0.000030 -0.001657 -0.001078 17 H -0.000168 -0.000014 0.000544 -0.000214 0.004083 0.000123 18 H 0.000841 0.002683 -0.002959 0.003056 -0.016186 -0.001576 19 O 0.003950 -0.012681 -0.002613 0.004309 0.007278 -0.025974 20 O -0.007036 -0.001693 0.003049 -0.005497 0.020464 0.002564 21 O 0.002365 0.002201 -0.003890 0.001302 -0.001757 0.000244 22 O 0.000016 0.000414 -0.000156 0.000055 -0.003606 0.001866 23 H -0.000085 0.000171 0.000082 0.000009 -0.001014 0.000729 7 8 9 10 11 12 1 H -0.002906 0.000194 0.000264 -0.000224 0.000049 0.000028 2 C 0.002721 0.004112 0.001197 0.000144 0.000021 0.000017 3 H 0.003822 -0.000665 -0.000083 0.000283 -0.000132 0.000021 4 H -0.001330 0.000815 0.000006 0.000056 0.000068 -0.000015 5 C 0.011583 -0.007699 0.002673 -0.006544 0.002386 -0.001434 6 C -0.025653 -0.007050 -0.003344 0.000867 -0.002443 0.001972 7 H 0.016862 0.005858 -0.005174 0.003794 -0.000531 -0.001064 8 C 0.005858 0.003119 0.000935 0.001438 -0.000246 -0.002819 9 H -0.005174 0.000935 0.008206 -0.006743 0.000622 0.000886 10 H 0.003794 0.001438 -0.006743 0.010582 -0.000706 -0.001842 11 C -0.000531 -0.000246 0.000622 -0.000706 -0.001971 0.001550 12 H -0.001064 -0.002819 0.000886 -0.001842 0.001550 0.003181 13 H 0.000965 -0.001251 0.000186 -0.000117 0.000580 -0.001282 14 H 0.000164 0.001718 -0.000525 0.001288 -0.001327 -0.000717 15 C -0.003689 0.000842 0.000688 -0.001262 0.000266 0.000182 16 H -0.000743 0.000301 -0.000242 0.000000 0.000048 0.000008 17 H 0.001127 0.000087 -0.000801 0.002358 -0.000363 0.000092 18 H -0.000787 0.000271 0.000494 -0.000761 0.000151 -0.000029 19 O 0.009201 0.004527 -0.010937 0.004927 -0.000227 -0.000270 20 O -0.007979 -0.003559 0.004606 -0.001008 -0.000924 0.000271 21 O -0.010062 -0.001827 0.002920 -0.004852 0.001945 0.001410 22 O -0.000039 0.000058 0.000098 -0.000253 0.000117 0.000007 23 H 0.000099 0.000077 -0.000010 0.000021 0.000006 -0.000020 13 14 15 16 17 18 1 H 0.000061 -0.000014 0.003565 0.000343 -0.000168 0.000841 2 C -0.000065 0.000003 -0.001601 -0.000143 -0.000014 0.002683 3 H -0.000076 -0.000004 -0.008400 -0.000561 0.000544 -0.002959 4 H 0.000028 0.000008 0.008139 -0.000030 -0.000214 0.003056 5 C -0.002444 0.002203 -0.016203 -0.001657 0.004083 -0.016186 6 C 0.002913 -0.002471 -0.009929 -0.001078 0.000123 -0.001576 7 H 0.000965 0.000164 -0.003689 -0.000743 0.001127 -0.000787 8 C -0.001251 0.001718 0.000842 0.000301 0.000087 0.000271 9 H 0.000186 -0.000525 0.000688 -0.000242 -0.000801 0.000494 10 H -0.000117 0.001288 -0.001262 0.000000 0.002358 -0.000761 11 C 0.000580 -0.001327 0.000266 0.000048 -0.000363 0.000151 12 H -0.001282 -0.000717 0.000182 0.000008 0.000092 -0.000029 13 H -0.000140 0.001227 0.000312 0.000034 -0.000062 0.000045 14 H 0.001227 -0.000810 -0.000247 -0.000013 -0.000084 0.000003 15 C 0.000312 -0.000247 0.019752 0.000258 -0.004021 0.007210 16 H 0.000034 -0.000013 0.000258 -0.002631 0.001636 0.002909 17 H -0.000062 -0.000084 -0.004021 0.001636 0.001607 -0.004603 18 H 0.000045 0.000003 0.007210 0.002909 -0.004603 0.005250 19 O -0.000021 -0.000005 0.011313 0.001000 -0.000149 0.005814 20 O 0.000498 -0.000257 -0.003658 0.000011 -0.000457 -0.000526 21 O -0.000322 -0.000203 0.001982 0.000336 -0.001151 0.001034 22 O -0.000064 0.000036 0.000542 0.000039 -0.000005 0.000062 23 H -0.000016 0.000020 0.000074 0.000009 0.000010 0.000000 19 20 21 22 23 1 H 0.003950 -0.007036 0.002365 0.000016 -0.000085 2 C -0.012681 -0.001693 0.002201 0.000414 0.000171 3 H -0.002613 0.003049 -0.003890 -0.000156 0.000082 4 H 0.004309 -0.005497 0.001302 0.000055 0.000009 5 C 0.007278 0.020464 -0.001757 -0.003606 -0.001014 6 C -0.025974 0.002564 0.000244 0.001866 0.000729 7 H 0.009201 -0.007979 -0.010062 -0.000039 0.000099 8 C 0.004527 -0.003559 -0.001827 0.000058 0.000077 9 H -0.010937 0.004606 0.002920 0.000098 -0.000010 10 H 0.004927 -0.001008 -0.004852 -0.000253 0.000021 11 C -0.000227 -0.000924 0.001945 0.000117 0.000006 12 H -0.000270 0.000271 0.001410 0.000007 -0.000020 13 H -0.000021 0.000498 -0.000322 -0.000064 -0.000016 14 H -0.000005 -0.000257 -0.000203 0.000036 0.000020 15 C 0.011313 -0.003658 0.001982 0.000542 0.000074 16 H 0.001000 0.000011 0.000336 0.000039 0.000009 17 H -0.000149 -0.000457 -0.001151 -0.000005 0.000010 18 H 0.005814 -0.000526 0.001034 0.000062 0.000000 19 O 0.468451 -0.177654 -0.003579 0.000177 0.000035 20 O -0.177654 0.884213 0.002137 -0.000092 -0.000026 21 O -0.003579 0.002137 0.011194 0.000687 -0.000186 22 O 0.000177 -0.000092 0.000687 0.000697 -0.000011 23 H 0.000035 -0.000026 -0.000186 -0.000011 -0.000009 Mulliken charges and spin densities: 1 2 1 H 0.284007 -0.003042 2 C -1.495276 0.000910 3 H 0.307115 0.000802 4 H 0.211602 -0.004227 5 C 1.925108 -0.006997 6 C 0.925409 0.014878 7 H 0.569671 -0.003761 8 C -0.734400 -0.000761 9 H 0.343383 -0.004076 10 H 0.215123 0.001448 11 C -1.151660 -0.001060 12 H 0.268695 0.000132 13 H 0.249530 0.000990 14 H 0.267481 -0.000007 15 C -1.391195 0.006116 16 H 0.308139 -0.000165 17 H 0.281007 -0.000425 18 H 0.180424 0.002393 19 O -0.333480 0.286872 20 O -0.451996 0.707445 21 O -0.576441 0.001926 22 O -0.383754 0.000643 23 H 0.181507 -0.000035 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.692551 -0.005556 5 C 1.925108 -0.006997 6 C 1.495080 0.011117 8 C -0.175893 -0.003390 11 C -0.365954 0.000055 15 C -0.621624 0.007920 19 O -0.333480 0.286872 20 O -0.451996 0.707445 21 O -0.576441 0.001926 22 O -0.202247 0.000609 Electronic spatial extent (au): = 1551.1845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6645 Y= 1.2958 Z= 1.9093 Tot= 2.4013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6589 YY= -59.1645 ZZ= -62.9296 XY= -7.7540 XZ= -2.7049 YZ= -2.2406 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4079 YY= 3.0865 ZZ= -0.6786 XY= -7.7540 XZ= -2.7049 YZ= -2.2406 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.6514 YYY= 25.0875 ZZZ= -1.8836 XYY= -1.5017 XXY= 0.4514 XXZ= 4.0690 XZZ= 0.9543 YZZ= 2.7823 YYZ= 0.3634 XYZ= 4.4816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -975.5380 YYYY= -544.1438 ZZZZ= -376.2735 XXXY= 5.6986 XXXZ= 3.6227 YYYX= 11.6364 YYYZ= -6.8182 ZZZX= 2.6302 ZZZY= -0.9361 XXYY= -286.7290 XXZZ= -232.7958 YYZZ= -169.0557 XXYZ= -4.4407 YYXZ= 2.5527 ZZXY= 0.0788 N-N= 6.148422514592D+02 E-N=-2.487394862966D+03 KE= 5.340838871794D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00008 -0.36309 -0.12956 -0.12112 2 C(13) 0.00242 2.72255 0.97147 0.90815 3 H(1) -0.00044 -1.96786 -0.70218 -0.65641 4 H(1) -0.00026 -1.14720 -0.40935 -0.38266 5 C(13) -0.00961 -10.80542 -3.85564 -3.60430 6 C(13) 0.00291 3.27312 1.16793 1.09180 7 H(1) 0.00002 0.10178 0.03632 0.03395 8 C(13) -0.00035 -0.39096 -0.13950 -0.13041 9 H(1) 0.00006 0.24606 0.08780 0.08208 10 H(1) 0.00017 0.77982 0.27826 0.26012 11 C(13) 0.00000 0.00038 0.00014 0.00013 12 H(1) 0.00007 0.32105 0.11456 0.10709 13 H(1) 0.00001 0.03462 0.01235 0.01155 14 H(1) 0.00004 0.18359 0.06551 0.06124 15 C(13) -0.00093 -1.04524 -0.37297 -0.34865 16 H(1) -0.00043 -1.91678 -0.68396 -0.63937 17 H(1) -0.00014 -0.62575 -0.22328 -0.20873 18 H(1) -0.00007 -0.30669 -0.10943 -0.10230 19 O(17) 0.03960 -24.00465 -8.56545 -8.00709 20 O(17) 0.03945 -23.91142 -8.53219 -7.97599 21 O(17) 0.00048 -0.29099 -0.10383 -0.09706 22 O(17) -0.00040 0.24377 0.08698 0.08131 23 H(1) -0.00001 -0.02444 -0.00872 -0.00815 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007668 0.013379 -0.005711 2 Atom -0.012105 0.018306 -0.006201 3 Atom -0.003329 0.004701 -0.001372 4 Atom -0.002598 0.006427 -0.003830 5 Atom -0.004967 0.004019 0.000948 6 Atom 0.016326 -0.013523 -0.002803 7 Atom 0.008656 -0.003055 -0.005600 8 Atom 0.004786 -0.002785 -0.002001 9 Atom 0.006830 -0.004444 -0.002386 10 Atom 0.001709 -0.002355 0.000647 11 Atom 0.003269 -0.001748 -0.001521 12 Atom 0.002159 -0.001110 -0.001049 13 Atom 0.003938 -0.002026 -0.001912 14 Atom 0.001846 -0.001000 -0.000846 15 Atom -0.003946 -0.002969 0.006915 16 Atom -0.001956 -0.000874 0.002829 17 Atom -0.003754 -0.004790 0.008544 18 Atom -0.003696 -0.002685 0.006381 19 Atom 1.166950 -0.318510 -0.848440 20 Atom 2.157238 -0.633077 -1.524161 21 Atom 0.012337 -0.004738 -0.007599 22 Atom -0.000199 0.002703 -0.002504 23 Atom -0.000518 0.001980 -0.001462 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001219 -0.000255 0.000565 2 Atom -0.005696 0.003379 -0.002465 3 Atom 0.000679 0.000694 0.003349 4 Atom -0.006229 -0.002448 0.004826 5 Atom 0.006318 0.004793 0.010217 6 Atom 0.007698 -0.012037 0.003572 7 Atom 0.011108 0.001740 0.000655 8 Atom 0.000630 0.004549 0.000808 9 Atom -0.004807 0.006281 -0.002509 10 Atom 0.000208 0.003350 0.000017 11 Atom -0.000258 0.000926 0.000078 12 Atom 0.000537 0.000645 0.000112 13 Atom -0.000503 -0.000136 0.000056 14 Atom -0.000612 0.000807 -0.000166 15 Atom 0.000345 0.002878 0.004648 16 Atom 0.000685 0.001472 0.002864 17 Atom -0.000030 0.003095 0.000352 18 Atom -0.000849 -0.002209 0.003950 19 Atom -0.947811 -0.025035 0.045485 20 Atom -1.757265 -0.066688 0.030020 21 Atom -0.003902 -0.002394 0.000283 22 Atom 0.004907 -0.001627 -0.001112 23 Atom 0.001696 0.000306 0.000514 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0078 -4.150 -1.481 -1.384 0.9885 -0.0606 0.1384 1 H(1) Bbb -0.0057 -3.034 -1.083 -1.012 -0.1399 -0.0204 0.9900 Bcc 0.0135 7.184 2.564 2.396 0.0572 0.9980 0.0287 Baa -0.0142 -1.907 -0.681 -0.636 0.9271 0.1359 -0.3492 2 C(13) Bbb -0.0055 -0.736 -0.263 -0.245 0.3247 0.1741 0.9297 Bcc 0.0197 2.643 0.943 0.882 -0.1872 0.9753 -0.1172 Baa -0.0036 -1.915 -0.683 -0.639 0.8948 0.1023 -0.4346 3 H(1) Bbb -0.0027 -1.431 -0.511 -0.477 0.4366 -0.4047 0.8035 Bcc 0.0063 3.346 1.194 1.116 0.0937 0.9087 0.4068 Baa -0.0058 -3.084 -1.100 -1.029 0.8130 0.5191 -0.2638 4 H(1) Bbb -0.0057 -3.060 -1.092 -1.021 0.3942 -0.1574 0.9054 Bcc 0.0115 6.144 2.192 2.049 -0.4285 0.8401 0.3326 Baa -0.0084 -1.124 -0.401 -0.375 0.7075 -0.6279 0.3243 5 C(13) Bbb -0.0075 -1.000 -0.357 -0.334 -0.6106 -0.3120 0.7279 Bcc 0.0158 2.124 0.758 0.709 0.3559 0.7130 0.6041 Baa -0.0186 -2.491 -0.889 -0.831 -0.3367 0.8297 -0.4452 6 C(13) Bbb -0.0044 -0.590 -0.211 -0.197 0.2654 0.5372 0.8006 Bcc 0.0230 3.081 1.099 1.028 0.9034 0.1513 -0.4011 Baa -0.0098 -5.221 -1.863 -1.742 -0.5199 0.8502 0.0830 7 H(1) Bbb -0.0057 -3.058 -1.091 -1.020 -0.0307 -0.1157 0.9928 Bcc 0.0155 8.278 2.954 2.761 0.8536 0.5137 0.0863 Baa -0.0044 -0.591 -0.211 -0.197 -0.4115 -0.2730 0.8696 8 C(13) Bbb -0.0027 -0.369 -0.132 -0.123 -0.2035 0.9575 0.2043 Bcc 0.0072 0.960 0.343 0.320 0.8884 0.0929 0.4496 Baa -0.0063 -3.339 -1.191 -1.114 0.2404 0.9449 0.2223 9 H(1) Bbb -0.0056 -2.968 -1.059 -0.990 -0.4764 -0.0847 0.8751 Bcc 0.0118 6.307 2.250 2.104 0.8457 -0.3163 0.4298 Baa -0.0024 -1.296 -0.462 -0.432 -0.3368 0.8692 0.3621 10 H(1) Bbb -0.0021 -1.144 -0.408 -0.382 -0.5552 -0.4939 0.6692 Bcc 0.0046 2.440 0.871 0.814 0.7605 0.0244 0.6489 Baa -0.0019 -0.249 -0.089 -0.083 0.1473 0.7904 -0.5946 11 C(13) Bbb -0.0016 -0.215 -0.077 -0.072 -0.1165 0.6109 0.7831 Bcc 0.0035 0.463 0.165 0.155 0.9822 -0.0461 0.1821 Baa -0.0012 -0.640 -0.228 -0.213 -0.0896 0.9434 -0.3193 12 H(1) Bbb -0.0012 -0.625 -0.223 -0.208 -0.2271 0.2928 0.9288 Bcc 0.0024 1.265 0.451 0.422 0.9697 0.1557 0.1880 Baa -0.0021 -1.110 -0.396 -0.370 0.0746 0.9627 -0.2600 13 H(1) Bbb -0.0019 -1.015 -0.362 -0.339 0.0446 0.2573 0.9653 Bcc 0.0040 2.126 0.758 0.709 0.9962 -0.0837 -0.0237 Baa -0.0011 -0.601 -0.214 -0.200 0.2007 0.9796 0.0040 14 H(1) Bbb -0.0011 -0.570 -0.204 -0.190 -0.2568 0.0487 0.9652 Bcc 0.0022 1.171 0.418 0.391 0.9454 -0.1947 0.2614 Baa -0.0054 -0.726 -0.259 -0.242 0.6252 0.6708 -0.3989 15 C(13) Bbb -0.0039 -0.528 -0.189 -0.176 0.7526 -0.6536 0.0804 Bcc 0.0093 1.255 0.448 0.418 0.2068 0.3505 0.9135 Baa -0.0025 -1.332 -0.475 -0.444 0.5331 0.6750 -0.5102 16 H(1) Bbb -0.0023 -1.217 -0.434 -0.406 0.8131 -0.5754 0.0883 Bcc 0.0048 2.549 0.910 0.850 0.2339 0.4619 0.8555 Baa -0.0048 -2.579 -0.920 -0.860 0.2925 0.9518 -0.0927 17 H(1) Bbb -0.0045 -2.376 -0.848 -0.793 0.9280 -0.3059 -0.2127 Bcc 0.0093 4.955 1.768 1.653 0.2308 0.0238 0.9727 Baa -0.0042 -2.232 -0.796 -0.745 0.6748 0.7264 -0.1305 18 H(1) Bbb -0.0041 -2.210 -0.789 -0.737 0.7123 -0.5947 0.3727 Bcc 0.0083 4.443 1.585 1.482 -0.1931 0.3445 0.9187 Baa -0.8603 62.252 22.213 20.765 -0.1384 -0.3208 0.9370 19 O(17) Bbb -0.7688 55.629 19.850 18.556 0.4157 0.8399 0.3489 Bcc 1.6291 -117.881 -42.063 -39.321 0.8989 -0.4378 -0.0171 Baa -1.5254 110.379 39.386 36.818 0.0340 0.0334 0.9989 20 O(17) Bbb -1.4816 107.207 38.254 35.760 0.4338 0.8999 -0.0449 Bcc 3.0070 -217.586 -77.640 -72.579 0.9004 -0.4348 -0.0161 Baa -0.0079 0.571 0.204 0.191 0.1312 0.0737 0.9886 21 O(17) Bbb -0.0056 0.403 0.144 0.134 0.1993 0.9749 -0.0991 Bcc 0.0135 -0.974 -0.348 -0.325 0.9711 -0.2100 -0.1132 Baa -0.0042 0.302 0.108 0.101 0.7663 -0.4777 0.4296 22 O(17) Bbb -0.0026 0.186 0.067 0.062 -0.2395 0.4081 0.8810 Bcc 0.0067 -0.488 -0.174 -0.163 0.5961 0.7780 -0.1983 Baa -0.0016 -0.829 -0.296 -0.276 -0.2573 -0.0171 0.9662 23 H(1) Bbb -0.0014 -0.729 -0.260 -0.243 0.8562 -0.4676 0.2197 Bcc 0.0029 1.557 0.556 0.519 0.4481 0.8837 0.1349 --------------------------------------------------------------------------------- 1\1\GINC-NODE221\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.272529 7846,1.4291121749,-1.5449303495\C,-1.5242754824,1.4354694118,-0.487184 8914\H,-1.1193349437,2.3336963012,-0.0209425737\H,-2.6081557332,1.4687 396229,-0.3824219359\C,-0.9774771485,0.2095019758,0.2232222045\C,0.512 2228859,-0.0416251239,-0.1000309293\H,0.5934557022,-0.2056499709,-1.17 49626946\C,1.1301618673,-1.2123177107,0.6502693314\H,0.4345530275,-2.0 519595976,0.6145416143\H,1.2438758277,-0.9377901436,1.7008580833\C,2.4 775224205,-1.6183519874,0.0700828678\H,3.1696984621,-0.7772898447,0.07 27412159\H,2.3694036329,-1.9643943727,-0.9586721837\H,2.9222455616,-2. 4257779881,0.6505842885\C,-1.2709288117,0.2503772493,1.7106209413\H,-0 .6399330021,1.0032348453,2.1810224873\H,-1.0720732261,-0.7110637948,2. 1798137164\H,-2.3138192223,0.5107846074,1.8857999384\O,-1.7198367232,- 0.9753497762,-0.2461479489\O,-1.6766259459,-1.1314164693,-1.5354424736 \O,1.2849534945,1.1108021564,0.2303924601\O,1.5256641947,1.8813762863, -0.9418754701\H,0.9440859468,2.6371261487,-0.8108816983\\Version=EM64L -G09RevD.01\State=2-A\HF=-537.1813396\S2=0.754644\S2-1=0.\S2A=0.750014 \RMSD=9.095e-09\RMSF=6.323e-06\Dipole=-0.2152103,0.6418133,0.6590028\Q uadrupole=-3.1185303,3.250345,-0.1318147,-5.2251316,-1.5784398,-2.1140 253\PG=C01 [X(C6H13O4)]\\@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 14 days 20 hours 57 minutes 20.4 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 21:26:58 2017. 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: "23-mhp-avtz-16ooh-p02.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.2725297846,1.4291121749,-1.5449303495 C,0,-1.5242754824,1.4354694118,-0.4871848914 H,0,-1.1193349437,2.3336963012,-0.0209425737 H,0,-2.6081557332,1.4687396229,-0.3824219359 C,0,-0.9774771485,0.2095019758,0.2232222045 C,0,0.5122228859,-0.0416251239,-0.1000309293 H,0,0.5934557022,-0.2056499709,-1.1749626946 C,0,1.1301618673,-1.2123177107,0.6502693314 H,0,0.4345530275,-2.0519595976,0.6145416143 H,0,1.2438758277,-0.9377901436,1.7008580833 C,0,2.4775224205,-1.6183519874,0.0700828678 H,0,3.1696984621,-0.7772898447,0.0727412159 H,0,2.3694036329,-1.9643943727,-0.9586721837 H,0,2.9222455616,-2.4257779881,0.6505842885 C,0,-1.2709288117,0.2503772493,1.7106209413 H,0,-0.6399330021,1.0032348453,2.1810224873 H,0,-1.0720732261,-0.7110637948,2.1798137164 H,0,-2.3138192223,0.5107846074,1.8857999384 O,0,-1.7198367232,-0.9753497762,-0.2461479489 O,0,-1.6766259459,-1.1314164693,-1.5354424736 O,0,1.2849534945,1.1108021564,0.2303924601 O,0,1.5256641947,1.8813762863,-0.9418754701 H,0,0.9440859468,2.6371261487,-0.8108816983 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.09 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5188 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5449 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5166 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4749 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0904 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.5216 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.4263 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0909 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0918 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5221 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0893 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0908 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0894 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0891 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0881 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0891 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2994 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4234 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9626 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 109.567 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.9096 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.528 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.656 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.3508 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.7466 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 112.3647 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.5505 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 108.5664 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.3384 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 106.7485 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 103.6725 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.6111 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 114.4237 calculate D2E/DX2 analytically ! ! A15 A(5,6,21) 110.035 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 109.8835 calculate D2E/DX2 analytically ! ! A17 A(7,6,21) 108.0324 calculate D2E/DX2 analytically ! ! A18 A(8,6,21) 106.7016 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 108.4851 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 108.864 calculate D2E/DX2 analytically ! ! A21 A(6,8,11) 112.1332 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 106.9447 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 110.2809 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 109.9781 calculate D2E/DX2 analytically ! ! A25 A(8,11,12) 110.8296 calculate D2E/DX2 analytically ! ! A26 A(8,11,13) 110.8784 calculate D2E/DX2 analytically ! ! A27 A(8,11,14) 110.8529 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.0741 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.1547 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 107.9335 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.2755 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.3279 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.4553 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.5812 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6644 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.4758 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.2978 calculate D2E/DX2 analytically ! ! A38 A(6,21,22) 109.77 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 102.169 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 48.7351 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 177.2761 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -69.0994 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -72.605 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 55.9361 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 169.5605 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 169.5155 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -61.9434 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 51.6811 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -60.9509 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 176.6336 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,21) 56.53 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 171.451 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 49.0355 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,21) -71.0681 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 57.9552 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -64.4604 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,21) 175.436 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -72.1835 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 167.887 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 47.3076 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 55.8377 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -64.0918 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 175.3288 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 171.1761 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 51.2466 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -69.3328 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 56.4554 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -64.8938 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 175.1733 calculate D2E/DX2 analytically ! ! D31 D(5,6,8,9) 44.6838 calculate D2E/DX2 analytically ! ! D32 D(5,6,8,10) -71.3543 calculate D2E/DX2 analytically ! ! D33 D(5,6,8,11) 166.7249 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,9) -76.4874 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,10) 167.4745 calculate D2E/DX2 analytically ! ! D36 D(7,6,8,11) 45.5537 calculate D2E/DX2 analytically ! ! D37 D(21,6,8,9) 166.628 calculate D2E/DX2 analytically ! ! D38 D(21,6,8,10) 50.5899 calculate D2E/DX2 analytically ! ! D39 D(21,6,8,11) -71.3308 calculate D2E/DX2 analytically ! ! D40 D(5,6,21,22) -98.5547 calculate D2E/DX2 analytically ! ! D41 D(7,6,21,22) 18.6643 calculate D2E/DX2 analytically ! ! D42 D(8,6,21,22) 136.7706 calculate D2E/DX2 analytically ! ! D43 D(6,8,11,12) 57.2176 calculate D2E/DX2 analytically ! ! D44 D(6,8,11,13) -62.808 calculate D2E/DX2 analytically ! ! D45 D(6,8,11,14) 177.3278 calculate D2E/DX2 analytically ! ! D46 D(9,8,11,12) 178.2287 calculate D2E/DX2 analytically ! ! D47 D(9,8,11,13) 58.2031 calculate D2E/DX2 analytically ! ! D48 D(9,8,11,14) -61.6611 calculate D2E/DX2 analytically ! ! D49 D(10,8,11,12) -64.0647 calculate D2E/DX2 analytically ! ! D50 D(10,8,11,13) 175.9097 calculate D2E/DX2 analytically ! ! D51 D(10,8,11,14) 56.0455 calculate D2E/DX2 analytically ! ! D52 D(6,21,22,23) 106.8897 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.272530 1.429112 -1.544930 2 6 0 -1.524275 1.435469 -0.487185 3 1 0 -1.119335 2.333696 -0.020943 4 1 0 -2.608156 1.468740 -0.382422 5 6 0 -0.977477 0.209502 0.223222 6 6 0 0.512223 -0.041625 -0.100031 7 1 0 0.593456 -0.205650 -1.174963 8 6 0 1.130162 -1.212318 0.650269 9 1 0 0.434553 -2.051960 0.614542 10 1 0 1.243876 -0.937790 1.700858 11 6 0 2.477522 -1.618352 0.070083 12 1 0 3.169698 -0.777290 0.072741 13 1 0 2.369404 -1.964394 -0.958672 14 1 0 2.922246 -2.425778 0.650584 15 6 0 -1.270929 0.250377 1.710621 16 1 0 -0.639933 1.003235 2.181022 17 1 0 -1.072073 -0.711064 2.179814 18 1 0 -2.313819 0.510785 1.885800 19 8 0 -1.719837 -0.975350 -0.246148 20 8 0 -1.676626 -1.131416 -1.535442 21 8 0 1.284953 1.110802 0.230392 22 8 0 1.525664 1.881376 -0.941875 23 1 0 0.944086 2.637126 -0.810882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087309 0.000000 3 H 1.778842 1.090032 0.000000 4 H 1.771128 1.089440 1.759376 0.000000 5 C 2.168149 1.518770 2.142882 2.147463 0.000000 6 C 2.726930 2.545392 2.882774 3.478176 1.544915 7 H 2.508231 2.766062 3.273178 3.698921 2.143619 8 C 4.191537 3.917986 4.252643 4.714821 2.578000 9 H 4.437940 4.148852 4.695997 4.758922 2.694656 10 H 4.740218 4.252359 4.387709 4.996958 2.904152 11 C 5.094919 5.064658 5.344563 5.966491 3.911716 12 H 5.217132 5.219503 5.299323 6.215740 4.265615 13 H 5.012311 5.190579 5.614643 6.074090 4.162248 14 H 6.105457 5.997941 6.279962 6.842493 4.726011 15 C 3.462374 2.509777 2.713210 2.766480 1.516621 16 H 3.803193 2.843979 2.616984 3.265248 2.139376 17 H 4.300495 3.453255 3.757143 3.698127 2.164403 18 H 3.701016 2.666360 2.895767 2.479746 2.154239 19 O 2.769180 2.430718 3.370624 2.604084 1.474883 20 O 2.592237 2.776861 3.822472 2.992994 2.319434 21 O 3.129507 2.917549 2.709104 3.957267 2.435362 22 O 2.897949 3.115720 2.837029 4.191864 3.227744 23 H 2.628975 2.764338 2.230197 3.763924 3.264220 6 7 8 9 10 6 C 0.000000 7 H 1.090404 0.000000 8 C 1.521618 2.152418 0.000000 9 H 2.134969 2.576128 1.090938 0.000000 10 H 2.140474 3.037996 1.091803 1.753984 0.000000 11 C 2.525353 2.663752 1.522124 2.158281 2.155105 12 H 2.762830 2.919001 2.163908 3.065836 2.526919 13 H 2.807744 2.508775 2.165648 2.495259 3.064936 14 H 3.472149 3.699304 2.164267 2.515880 2.476713 15 C 2.557998 3.465614 3.004839 3.067705 2.781381 16 H 2.760869 3.774293 3.222594 3.597582 2.747157 17 H 2.855842 3.779412 2.727746 2.553038 2.375800 18 H 3.497884 4.281798 4.044332 3.967027 3.845747 19 O 2.423898 2.608919 2.997033 2.557591 3.546242 20 O 2.835333 2.477955 3.558362 3.150700 4.363538 21 O 1.426317 2.046030 2.365828 3.297547 2.522040 22 O 2.331030 2.297612 3.501755 4.368534 3.874422 23 H 2.804910 2.887364 4.121626 4.927371 4.379354 11 12 13 14 15 11 C 0.000000 12 H 1.089266 0.000000 13 H 1.090767 1.764512 0.000000 14 H 1.089356 1.764270 1.763013 0.000000 15 C 4.498266 4.843338 5.028157 5.086079 0.000000 16 H 4.587735 4.704084 5.265037 5.175856 1.089141 17 H 4.227738 4.736747 4.823349 4.607968 1.088143 18 H 5.548604 5.917371 6.012496 6.129073 1.089091 19 O 4.258084 4.903924 4.267058 4.945382 2.352205 20 O 4.480153 5.118449 4.170956 5.253923 3.551179 21 O 2.982650 2.672454 3.470841 3.919781 3.076352 22 O 3.765394 3.286457 3.937274 4.799786 4.185311 23 H 4.608321 4.170417 4.819478 5.628676 4.118354 16 17 18 19 20 16 H 0.000000 17 H 1.767927 0.000000 18 H 1.769621 1.766718 0.000000 19 O 3.312423 2.524824 2.665823 0.000000 20 O 4.409488 3.787520 3.848083 1.299425 0.000000 21 O 2.742575 3.560199 4.006440 3.688887 4.112988 22 O 3.900440 4.818084 4.961442 4.379292 4.436655 23 H 3.759017 4.921334 4.733642 4.523869 4.647046 21 22 23 21 O 0.000000 22 O 1.423355 0.000000 23 H 1.878858 0.962575 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.525083 1.416155 -1.243519 2 6 0 -1.718430 1.242843 -0.187668 3 1 0 -1.409693 2.115436 0.388036 4 1 0 -2.790201 1.112961 -0.041669 5 6 0 -0.979104 0.017348 0.320487 6 6 0 0.511132 0.018947 -0.086893 7 1 0 0.555312 0.016629 -1.176400 8 6 0 1.315817 -1.148070 0.466164 9 1 0 0.734758 -2.061989 0.334753 10 1 0 1.448917 -1.007355 1.540648 11 6 0 2.671564 -1.282645 -0.212585 12 1 0 3.247267 -0.363264 -0.113560 13 1 0 2.554502 -1.495752 -1.275907 14 1 0 3.248280 -2.093651 0.230547 15 6 0 -1.195205 -0.186755 1.807693 16 1 0 -0.643488 0.573548 2.358852 17 1 0 -0.847780 -1.167192 2.127213 18 1 0 -2.252246 -0.097860 2.054437 19 8 0 -1.584671 -1.182132 -0.287638 20 8 0 -1.590664 -1.152427 -1.586709 21 8 0 1.143546 1.209834 0.378104 22 8 0 1.218493 2.159572 -0.679402 23 1 0 0.551178 2.803546 -0.421452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4899209 1.0779875 0.8797289 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 614.8586645545 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 614.8422514592 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.50D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "23-mhp-avtz-16ooh-p02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.181339641 A.U. after 2 cycles NFock= 2 Conv=0.62D-09 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.12686730D+03 **** Warning!!: The largest beta MO coefficient is 0.12990045D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 7.39D+01 1.44D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.39D+01 2.86D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 9.48D-01 1.54D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 2.32D-02 2.20D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 3.36D-04 2.02D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 3.10D-06 1.83D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 3.14D-08 1.18D-05. 48 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 3.01D-10 1.31D-06. 6 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.73D-12 1.21D-07. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 2.87D-14 9.36D-09. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.63D-15 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 542 with 72 vectors. Isotropic polarizability for W= 0.000000 93.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37473 -19.32417 -19.32297 -19.31905 -10.36895 Alpha occ. eigenvalues -- -10.34994 -10.29445 -10.29255 -10.29125 -10.27387 Alpha occ. eigenvalues -- -1.31039 -1.24570 -1.03596 -0.99480 -0.88858 Alpha occ. eigenvalues -- -0.87440 -0.81240 -0.78712 -0.70989 -0.67464 Alpha occ. eigenvalues -- -0.64791 -0.62397 -0.60115 -0.58449 -0.56719 Alpha occ. eigenvalues -- -0.55620 -0.54649 -0.51914 -0.50357 -0.50060 Alpha occ. eigenvalues -- -0.48983 -0.48475 -0.46835 -0.45545 -0.43946 Alpha occ. eigenvalues -- -0.43458 -0.42066 -0.39875 -0.38539 -0.36775 Alpha occ. eigenvalues -- -0.34887 Alpha virt. eigenvalues -- 0.02708 0.03273 0.03688 0.04305 0.05156 Alpha virt. eigenvalues -- 0.05265 0.05604 0.05965 0.06865 0.07442 Alpha virt. eigenvalues -- 0.07896 0.08049 0.08955 0.09566 0.09843 Alpha virt. eigenvalues -- 0.10637 0.10933 0.11452 0.12095 0.12534 Alpha virt. eigenvalues -- 0.12634 0.13084 0.13295 0.13423 0.14139 Alpha virt. eigenvalues -- 0.14447 0.14989 0.15054 0.15291 0.15860 Alpha virt. eigenvalues -- 0.16636 0.16896 0.17713 0.18173 0.18472 Alpha virt. eigenvalues -- 0.19025 0.19390 0.19986 0.20394 0.20549 Alpha virt. eigenvalues -- 0.21420 0.21947 0.22605 0.22895 0.23380 Alpha virt. eigenvalues -- 0.23601 0.23991 0.24457 0.25326 0.25486 Alpha virt. eigenvalues -- 0.25967 0.26293 0.26788 0.26976 0.27809 Alpha virt. eigenvalues -- 0.28051 0.28552 0.29299 0.29327 0.29709 Alpha virt. eigenvalues -- 0.30521 0.30972 0.31312 0.31500 0.32309 Alpha virt. eigenvalues -- 0.32608 0.33425 0.33601 0.34106 0.34439 Alpha virt. eigenvalues -- 0.34457 0.35025 0.35367 0.36125 0.36985 Alpha virt. eigenvalues -- 0.37046 0.37679 0.38301 0.38406 0.39077 Alpha virt. eigenvalues -- 0.39196 0.39471 0.40237 0.40487 0.40658 Alpha virt. eigenvalues -- 0.41225 0.41780 0.41973 0.42762 0.42859 Alpha virt. eigenvalues -- 0.43571 0.43897 0.44479 0.44671 0.44964 Alpha virt. eigenvalues -- 0.45561 0.46275 0.46360 0.46787 0.47408 Alpha virt. eigenvalues -- 0.47501 0.48585 0.48732 0.48933 0.49381 Alpha virt. eigenvalues -- 0.49926 0.50528 0.50680 0.51150 0.51466 Alpha virt. eigenvalues -- 0.51603 0.52643 0.53404 0.53752 0.54244 Alpha virt. eigenvalues -- 0.54643 0.54706 0.55485 0.55806 0.56731 Alpha virt. eigenvalues -- 0.56911 0.57118 0.58101 0.58201 0.59076 Alpha virt. eigenvalues -- 0.59092 0.59758 0.60534 0.60816 0.61784 Alpha virt. eigenvalues -- 0.62020 0.62492 0.62794 0.64216 0.64902 Alpha virt. eigenvalues -- 0.65173 0.65836 0.66697 0.67564 0.67831 Alpha virt. eigenvalues -- 0.68185 0.68612 0.69605 0.70775 0.72145 Alpha virt. eigenvalues -- 0.72594 0.72944 0.73493 0.73902 0.74760 Alpha virt. eigenvalues -- 0.75602 0.76219 0.76870 0.77393 0.78380 Alpha virt. eigenvalues -- 0.78706 0.79501 0.79888 0.80048 0.80977 Alpha virt. eigenvalues -- 0.81404 0.81802 0.82489 0.83015 0.83374 Alpha virt. eigenvalues -- 0.84032 0.84415 0.84643 0.85646 0.86144 Alpha virt. eigenvalues -- 0.86599 0.87569 0.87804 0.88664 0.88689 Alpha virt. eigenvalues -- 0.89127 0.89418 0.90305 0.91017 0.91797 Alpha virt. eigenvalues -- 0.92259 0.92460 0.93068 0.93438 0.94268 Alpha virt. eigenvalues -- 0.94503 0.95427 0.96292 0.96532 0.97561 Alpha virt. eigenvalues -- 0.97896 0.98177 0.98444 0.98867 0.99374 Alpha virt. eigenvalues -- 1.00088 1.01284 1.01791 1.02049 1.02886 Alpha virt. eigenvalues -- 1.03321 1.03361 1.04273 1.04927 1.06227 Alpha virt. eigenvalues -- 1.06378 1.06813 1.07502 1.07782 1.08752 Alpha virt. eigenvalues -- 1.09466 1.09909 1.10785 1.11218 1.11640 Alpha virt. eigenvalues -- 1.12601 1.12984 1.13579 1.13863 1.14684 Alpha virt. eigenvalues -- 1.15115 1.15903 1.17182 1.17612 1.18041 Alpha virt. eigenvalues -- 1.18828 1.19298 1.20952 1.21189 1.21544 Alpha virt. eigenvalues -- 1.21616 1.22585 1.23068 1.23828 1.25241 Alpha virt. eigenvalues -- 1.25959 1.26649 1.26755 1.28243 1.29020 Alpha virt. eigenvalues -- 1.29356 1.30739 1.31348 1.31991 1.32114 Alpha virt. eigenvalues -- 1.32536 1.33069 1.33512 1.34651 1.35147 Alpha virt. eigenvalues -- 1.36512 1.37758 1.38037 1.38356 1.38839 Alpha virt. eigenvalues -- 1.39099 1.40584 1.41299 1.42308 1.42797 Alpha virt. eigenvalues -- 1.43145 1.43956 1.44522 1.45046 1.45623 Alpha virt. eigenvalues -- 1.47087 1.47673 1.48615 1.48684 1.49430 Alpha virt. eigenvalues -- 1.50135 1.51073 1.51464 1.52400 1.53196 Alpha virt. eigenvalues -- 1.53791 1.53864 1.54707 1.55180 1.56355 Alpha virt. eigenvalues -- 1.57230 1.57561 1.57975 1.58917 1.59483 Alpha virt. eigenvalues -- 1.59697 1.60314 1.60697 1.61611 1.61988 Alpha virt. eigenvalues -- 1.62384 1.63931 1.64284 1.64611 1.65296 Alpha virt. eigenvalues -- 1.66080 1.66806 1.67416 1.67940 1.68843 Alpha virt. eigenvalues -- 1.69231 1.70294 1.70877 1.72035 1.72272 Alpha virt. eigenvalues -- 1.72545 1.73274 1.74171 1.74542 1.75716 Alpha virt. eigenvalues -- 1.75940 1.77378 1.77804 1.78381 1.78685 Alpha virt. eigenvalues -- 1.79862 1.80669 1.82023 1.82996 1.83010 Alpha virt. eigenvalues -- 1.83961 1.84551 1.85490 1.86192 1.87476 Alpha virt. eigenvalues -- 1.88154 1.89351 1.89560 1.90643 1.91085 Alpha virt. eigenvalues -- 1.91349 1.92613 1.93459 1.94209 1.94751 Alpha virt. eigenvalues -- 1.95457 1.95824 1.96282 1.97294 1.98169 Alpha virt. eigenvalues -- 1.99368 2.00036 2.00337 2.01739 2.02756 Alpha virt. eigenvalues -- 2.04195 2.05176 2.06454 2.07287 2.07824 Alpha virt. eigenvalues -- 2.08448 2.09789 2.10753 2.11359 2.12223 Alpha virt. eigenvalues -- 2.12635 2.14048 2.14167 2.15064 2.16389 Alpha virt. eigenvalues -- 2.16878 2.17108 2.18541 2.20363 2.20946 Alpha virt. eigenvalues -- 2.21759 2.22283 2.22829 2.23845 2.24916 Alpha virt. eigenvalues -- 2.25487 2.26252 2.27213 2.27633 2.29166 Alpha virt. eigenvalues -- 2.30182 2.31790 2.32609 2.32696 2.34106 Alpha virt. eigenvalues -- 2.35719 2.36113 2.37135 2.38257 2.38433 Alpha virt. eigenvalues -- 2.39731 2.40860 2.41098 2.42867 2.44384 Alpha virt. eigenvalues -- 2.45910 2.47685 2.48136 2.49510 2.51156 Alpha virt. eigenvalues -- 2.51376 2.51957 2.53501 2.55443 2.58455 Alpha virt. eigenvalues -- 2.60115 2.61825 2.62655 2.63274 2.64431 Alpha virt. eigenvalues -- 2.65952 2.67936 2.69048 2.70378 2.71997 Alpha virt. eigenvalues -- 2.74276 2.76188 2.76886 2.77803 2.79478 Alpha virt. eigenvalues -- 2.82026 2.82753 2.84727 2.86433 2.88698 Alpha virt. eigenvalues -- 2.91525 2.93075 2.95449 2.96902 2.98203 Alpha virt. eigenvalues -- 3.00283 3.02712 3.03582 3.04838 3.06838 Alpha virt. eigenvalues -- 3.08316 3.10450 3.11820 3.13626 3.16754 Alpha virt. eigenvalues -- 3.19234 3.19661 3.22274 3.24545 3.25098 Alpha virt. eigenvalues -- 3.26028 3.26828 3.27702 3.29295 3.31490 Alpha virt. eigenvalues -- 3.33831 3.35111 3.36870 3.37657 3.38302 Alpha virt. eigenvalues -- 3.40074 3.41273 3.43261 3.44103 3.45753 Alpha virt. eigenvalues -- 3.46246 3.46632 3.47531 3.48508 3.49274 Alpha virt. eigenvalues -- 3.51474 3.52216 3.52752 3.54752 3.55426 Alpha virt. eigenvalues -- 3.56175 3.57635 3.58395 3.59821 3.60693 Alpha virt. eigenvalues -- 3.62110 3.63491 3.63954 3.64667 3.65666 Alpha virt. eigenvalues -- 3.66143 3.67481 3.67658 3.69177 3.71319 Alpha virt. eigenvalues -- 3.71596 3.73773 3.74054 3.74796 3.75983 Alpha virt. eigenvalues -- 3.76536 3.76949 3.78000 3.78583 3.79875 Alpha virt. eigenvalues -- 3.80845 3.82943 3.83588 3.84909 3.85364 Alpha virt. eigenvalues -- 3.86945 3.87527 3.89166 3.90595 3.91620 Alpha virt. eigenvalues -- 3.92428 3.94658 3.95483 3.96304 3.96977 Alpha virt. eigenvalues -- 3.99217 4.01498 4.01806 4.02752 4.03424 Alpha virt. eigenvalues -- 4.04464 4.05400 4.05600 4.07236 4.08875 Alpha virt. eigenvalues -- 4.09326 4.11104 4.12966 4.13631 4.14471 Alpha virt. eigenvalues -- 4.15202 4.16920 4.18519 4.19312 4.19805 Alpha virt. eigenvalues -- 4.20928 4.22649 4.23539 4.25505 4.26046 Alpha virt. eigenvalues -- 4.28052 4.28785 4.30718 4.32242 4.34825 Alpha virt. eigenvalues -- 4.35479 4.36908 4.37171 4.39573 4.41254 Alpha virt. eigenvalues -- 4.42073 4.43542 4.44703 4.45656 4.45902 Alpha virt. eigenvalues -- 4.46587 4.48792 4.49305 4.50196 4.52397 Alpha virt. eigenvalues -- 4.53499 4.54251 4.56371 4.56998 4.58106 Alpha virt. eigenvalues -- 4.60337 4.60912 4.61953 4.63202 4.64689 Alpha virt. eigenvalues -- 4.65501 4.67052 4.67512 4.68812 4.69353 Alpha virt. eigenvalues -- 4.72135 4.72195 4.73285 4.75440 4.78188 Alpha virt. eigenvalues -- 4.78621 4.80051 4.81642 4.82587 4.83807 Alpha virt. eigenvalues -- 4.85409 4.87435 4.89061 4.90645 4.91766 Alpha virt. eigenvalues -- 4.92760 4.94379 4.96380 4.97023 4.98143 Alpha virt. eigenvalues -- 5.00189 5.01713 5.03587 5.04141 5.05150 Alpha virt. eigenvalues -- 5.08019 5.09055 5.09900 5.11510 5.13286 Alpha virt. eigenvalues -- 5.14460 5.15718 5.16525 5.18683 5.20138 Alpha virt. eigenvalues -- 5.20248 5.22024 5.23304 5.24394 5.25622 Alpha virt. eigenvalues -- 5.25820 5.27725 5.28905 5.30234 5.31856 Alpha virt. eigenvalues -- 5.33448 5.34311 5.37693 5.39526 5.41027 Alpha virt. eigenvalues -- 5.42208 5.44237 5.46753 5.47829 5.48248 Alpha virt. eigenvalues -- 5.49509 5.50303 5.56047 5.57336 5.59242 Alpha virt. eigenvalues -- 5.60046 5.60978 5.63272 5.68331 5.71354 Alpha virt. eigenvalues -- 5.72333 5.75956 5.79140 5.80645 5.84902 Alpha virt. eigenvalues -- 5.85757 5.87618 5.89549 5.92176 5.94626 Alpha virt. eigenvalues -- 5.95260 5.98152 5.99471 6.00962 6.02131 Alpha virt. eigenvalues -- 6.04344 6.06714 6.07706 6.10794 6.11336 Alpha virt. eigenvalues -- 6.12571 6.22291 6.25349 6.28757 6.32561 Alpha virt. eigenvalues -- 6.33565 6.37681 6.39419 6.41864 6.46268 Alpha virt. eigenvalues -- 6.50667 6.52034 6.54214 6.55706 6.58531 Alpha virt. eigenvalues -- 6.60550 6.60821 6.63323 6.64961 6.67744 Alpha virt. eigenvalues -- 6.70438 6.71063 6.72188 6.74888 6.75334 Alpha virt. eigenvalues -- 6.76027 6.83069 6.84521 6.84986 6.86662 Alpha virt. eigenvalues -- 6.93811 6.94517 6.97391 6.98850 7.02758 Alpha virt. eigenvalues -- 7.06129 7.06257 7.08255 7.11130 7.18320 Alpha virt. eigenvalues -- 7.20868 7.21730 7.25199 7.27702 7.31622 Alpha virt. eigenvalues -- 7.37332 7.39379 7.45684 7.48813 7.52346 Alpha virt. eigenvalues -- 7.63655 7.76714 7.84435 7.93145 8.02469 Alpha virt. eigenvalues -- 8.20784 8.35842 8.41925 13.86440 15.66914 Alpha virt. eigenvalues -- 15.75487 16.28629 17.49354 17.87789 18.27718 Alpha virt. eigenvalues -- 18.30286 18.58759 19.73125 Beta occ. eigenvalues -- -19.36581 -19.32293 -19.31904 -19.30742 -10.36929 Beta occ. eigenvalues -- -10.34969 -10.29428 -10.29256 -10.29125 -10.27387 Beta occ. eigenvalues -- -1.28198 -1.24555 -1.03450 -0.97232 -0.88228 Beta occ. eigenvalues -- -0.86227 -0.81126 -0.78589 -0.70790 -0.66727 Beta occ. eigenvalues -- -0.64730 -0.60961 -0.58443 -0.57475 -0.55877 Beta occ. eigenvalues -- -0.55498 -0.51886 -0.51140 -0.50160 -0.49513 Beta occ. eigenvalues -- -0.48833 -0.47277 -0.46619 -0.45380 -0.43670 Beta occ. eigenvalues -- -0.43244 -0.41962 -0.39734 -0.36817 -0.34433 Beta virt. eigenvalues -- -0.03445 0.02716 0.03282 0.03693 0.04332 Beta virt. eigenvalues -- 0.05156 0.05286 0.05628 0.05990 0.06860 Beta virt. eigenvalues -- 0.07456 0.07909 0.08079 0.08982 0.09591 Beta virt. eigenvalues -- 0.09851 0.10673 0.11004 0.11470 0.12132 Beta virt. eigenvalues -- 0.12651 0.12754 0.13097 0.13306 0.13441 Beta virt. eigenvalues -- 0.14216 0.14500 0.15005 0.15070 0.15327 Beta virt. eigenvalues -- 0.15913 0.16660 0.16950 0.17903 0.18191 Beta virt. eigenvalues -- 0.18491 0.19059 0.19397 0.20071 0.20486 Beta virt. eigenvalues -- 0.20675 0.21722 0.22047 0.22884 0.23165 Beta virt. eigenvalues -- 0.23420 0.23788 0.24018 0.24530 0.25359 Beta virt. eigenvalues -- 0.25513 0.26022 0.26358 0.26852 0.27127 Beta virt. eigenvalues -- 0.27926 0.28138 0.28609 0.29382 0.29577 Beta virt. eigenvalues -- 0.29962 0.30574 0.31033 0.31350 0.31550 Beta virt. eigenvalues -- 0.32490 0.32629 0.33491 0.33642 0.34148 Beta virt. eigenvalues -- 0.34477 0.34551 0.35054 0.35372 0.36172 Beta virt. eigenvalues -- 0.37019 0.37070 0.37698 0.38328 0.38440 Beta virt. eigenvalues -- 0.39095 0.39207 0.39487 0.40247 0.40549 Beta virt. eigenvalues -- 0.40701 0.41246 0.41784 0.42013 0.42804 Beta virt. eigenvalues -- 0.42912 0.43601 0.43898 0.44504 0.44675 Beta virt. eigenvalues -- 0.44982 0.45565 0.46322 0.46373 0.46823 Beta virt. eigenvalues -- 0.47428 0.47541 0.48595 0.48742 0.48979 Beta virt. eigenvalues -- 0.49421 0.49947 0.50559 0.50673 0.51165 Beta virt. eigenvalues -- 0.51543 0.51635 0.52674 0.53413 0.53772 Beta virt. eigenvalues -- 0.54265 0.54664 0.54718 0.55498 0.55835 Beta virt. eigenvalues -- 0.56777 0.56926 0.57187 0.58130 0.58258 Beta virt. eigenvalues -- 0.59106 0.59128 0.59782 0.60630 0.60828 Beta virt. eigenvalues -- 0.61798 0.62040 0.62516 0.62816 0.64233 Beta virt. eigenvalues -- 0.65022 0.65212 0.65904 0.66766 0.67598 Beta virt. eigenvalues -- 0.67823 0.68211 0.68635 0.69651 0.70848 Beta virt. eigenvalues -- 0.72287 0.72697 0.73009 0.73557 0.73943 Beta virt. eigenvalues -- 0.74926 0.75631 0.76274 0.76911 0.77446 Beta virt. eigenvalues -- 0.78450 0.78713 0.79591 0.80019 0.80119 Beta virt. eigenvalues -- 0.81016 0.81653 0.81830 0.82500 0.83073 Beta virt. eigenvalues -- 0.83382 0.84273 0.84480 0.84663 0.85668 Beta virt. eigenvalues -- 0.86190 0.86699 0.87664 0.87984 0.88702 Beta virt. eigenvalues -- 0.88722 0.89198 0.89523 0.90313 0.91128 Beta virt. eigenvalues -- 0.91831 0.92289 0.92541 0.93105 0.93501 Beta virt. eigenvalues -- 0.94289 0.94562 0.95442 0.96340 0.96622 Beta virt. eigenvalues -- 0.97597 0.97961 0.98300 0.98487 0.98984 Beta virt. eigenvalues -- 0.99498 1.00126 1.01329 1.01839 1.02096 Beta virt. eigenvalues -- 1.02931 1.03377 1.03459 1.04315 1.05124 Beta virt. eigenvalues -- 1.06281 1.06513 1.06865 1.07537 1.07819 Beta virt. eigenvalues -- 1.08835 1.09498 1.09963 1.10800 1.11250 Beta virt. eigenvalues -- 1.11685 1.12645 1.13044 1.13621 1.13907 Beta virt. eigenvalues -- 1.14705 1.15199 1.15925 1.17307 1.17635 Beta virt. eigenvalues -- 1.18052 1.18884 1.19329 1.21014 1.21256 Beta virt. eigenvalues -- 1.21576 1.21652 1.22687 1.23130 1.23864 Beta virt. eigenvalues -- 1.25254 1.25979 1.26751 1.26766 1.28259 Beta virt. eigenvalues -- 1.29120 1.29389 1.30816 1.31391 1.32062 Beta virt. eigenvalues -- 1.32170 1.32634 1.33170 1.33590 1.34661 Beta virt. eigenvalues -- 1.35224 1.36583 1.37788 1.38080 1.38430 Beta virt. eigenvalues -- 1.38877 1.39129 1.40618 1.41367 1.42360 Beta virt. eigenvalues -- 1.42824 1.43191 1.43966 1.44663 1.45130 Beta virt. eigenvalues -- 1.45654 1.47160 1.47889 1.48666 1.48937 Beta virt. eigenvalues -- 1.49591 1.50223 1.51137 1.51517 1.52445 Beta virt. eigenvalues -- 1.53345 1.53841 1.53950 1.54743 1.55218 Beta virt. eigenvalues -- 1.56380 1.57267 1.57604 1.58039 1.58976 Beta virt. eigenvalues -- 1.59516 1.59779 1.60347 1.60745 1.61658 Beta virt. eigenvalues -- 1.62035 1.62436 1.64119 1.64311 1.64732 Beta virt. eigenvalues -- 1.65336 1.66123 1.66919 1.67489 1.67993 Beta virt. eigenvalues -- 1.68884 1.69262 1.70365 1.70964 1.72138 Beta virt. eigenvalues -- 1.72378 1.72632 1.73356 1.74256 1.74575 Beta virt. eigenvalues -- 1.75752 1.75979 1.77433 1.77870 1.78497 Beta virt. eigenvalues -- 1.78832 1.79915 1.80698 1.82092 1.83046 Beta virt. eigenvalues -- 1.83145 1.84103 1.84566 1.85550 1.86294 Beta virt. eigenvalues -- 1.87555 1.88228 1.89409 1.89619 1.90702 Beta virt. eigenvalues -- 1.91279 1.91459 1.92676 1.93529 1.94294 Beta virt. eigenvalues -- 1.94814 1.95506 1.95910 1.96407 1.97460 Beta virt. eigenvalues -- 1.98370 1.99549 2.00156 2.00424 2.01850 Beta virt. eigenvalues -- 2.02828 2.04433 2.05284 2.06554 2.07514 Beta virt. eigenvalues -- 2.07922 2.08581 2.09969 2.11070 2.11454 Beta virt. eigenvalues -- 2.12450 2.12829 2.14232 2.14299 2.15174 Beta virt. eigenvalues -- 2.16691 2.17072 2.17254 2.19069 2.20685 Beta virt. eigenvalues -- 2.21384 2.22012 2.22454 2.23159 2.24405 Beta virt. eigenvalues -- 2.25066 2.25801 2.26567 2.27420 2.27781 Beta virt. eigenvalues -- 2.29512 2.30607 2.32011 2.32783 2.32987 Beta virt. eigenvalues -- 2.34309 2.35981 2.36344 2.37333 2.38414 Beta virt. eigenvalues -- 2.38563 2.40137 2.41224 2.41372 2.42986 Beta virt. eigenvalues -- 2.44677 2.46110 2.47863 2.48324 2.49706 Beta virt. eigenvalues -- 2.51249 2.51769 2.52345 2.53752 2.55650 Beta virt. eigenvalues -- 2.58760 2.60405 2.62247 2.62860 2.63402 Beta virt. eigenvalues -- 2.64655 2.66289 2.68230 2.69312 2.70614 Beta virt. eigenvalues -- 2.72220 2.74564 2.76450 2.77034 2.77979 Beta virt. eigenvalues -- 2.79662 2.82376 2.82841 2.84833 2.86538 Beta virt. eigenvalues -- 2.89024 2.91614 2.93299 2.95609 2.97093 Beta virt. eigenvalues -- 2.98427 3.00682 3.02923 3.03795 3.04917 Beta virt. eigenvalues -- 3.07207 3.08527 3.10571 3.12167 3.13823 Beta virt. eigenvalues -- 3.16825 3.19471 3.19922 3.22347 3.24972 Beta virt. eigenvalues -- 3.25304 3.26074 3.26850 3.27864 3.29545 Beta virt. eigenvalues -- 3.31914 3.34012 3.35317 3.36910 3.37903 Beta virt. eigenvalues -- 3.38464 3.40363 3.41380 3.43423 3.44372 Beta virt. eigenvalues -- 3.45867 3.46362 3.46763 3.47584 3.48538 Beta virt. eigenvalues -- 3.49329 3.51547 3.52269 3.52896 3.54833 Beta virt. eigenvalues -- 3.55484 3.56231 3.57751 3.58451 3.59906 Beta virt. eigenvalues -- 3.60766 3.62184 3.63564 3.64036 3.64719 Beta virt. eigenvalues -- 3.65734 3.66191 3.67523 3.67767 3.69221 Beta virt. eigenvalues -- 3.71363 3.71650 3.73848 3.74118 3.74870 Beta virt. eigenvalues -- 3.76007 3.76592 3.76968 3.78094 3.78639 Beta virt. eigenvalues -- 3.79927 3.80888 3.82980 3.83660 3.84950 Beta virt. eigenvalues -- 3.85452 3.87001 3.87621 3.89217 3.90642 Beta virt. eigenvalues -- 3.91648 3.92494 3.94730 3.95575 3.96401 Beta virt. eigenvalues -- 3.97076 3.99258 4.01569 4.01907 4.02790 Beta virt. eigenvalues -- 4.03501 4.04545 4.05452 4.05643 4.07314 Beta virt. eigenvalues -- 4.08921 4.09361 4.11173 4.13016 4.13687 Beta virt. eigenvalues -- 4.14572 4.15304 4.16946 4.18575 4.19412 Beta virt. eigenvalues -- 4.19896 4.20985 4.22692 4.23701 4.25673 Beta virt. eigenvalues -- 4.26099 4.28097 4.28828 4.30768 4.32287 Beta virt. eigenvalues -- 4.34969 4.35526 4.36996 4.37271 4.39720 Beta virt. eigenvalues -- 4.41334 4.42203 4.43591 4.45220 4.45833 Beta virt. eigenvalues -- 4.46162 4.46677 4.49038 4.49386 4.50249 Beta virt. eigenvalues -- 4.52470 4.53535 4.54308 4.56557 4.57057 Beta virt. eigenvalues -- 4.58742 4.60475 4.61472 4.62154 4.63229 Beta virt. eigenvalues -- 4.64819 4.65649 4.67100 4.67656 4.68849 Beta virt. eigenvalues -- 4.69895 4.72283 4.73168 4.73700 4.75573 Beta virt. eigenvalues -- 4.78346 4.78777 4.80565 4.81858 4.82764 Beta virt. eigenvalues -- 4.83967 4.85557 4.87714 4.89493 4.90777 Beta virt. eigenvalues -- 4.91925 4.93068 4.94670 4.96986 4.97067 Beta virt. eigenvalues -- 4.98293 5.00253 5.01799 5.03649 5.04332 Beta virt. eigenvalues -- 5.05191 5.08083 5.09141 5.09991 5.11590 Beta virt. eigenvalues -- 5.13420 5.14495 5.15742 5.16587 5.18799 Beta virt. eigenvalues -- 5.20192 5.20276 5.22065 5.23349 5.24465 Beta virt. eigenvalues -- 5.25655 5.25930 5.27799 5.28951 5.30288 Beta virt. eigenvalues -- 5.31893 5.33499 5.34401 5.37737 5.39577 Beta virt. eigenvalues -- 5.41055 5.42244 5.44293 5.46782 5.47884 Beta virt. eigenvalues -- 5.48277 5.49548 5.50358 5.56110 5.57384 Beta virt. eigenvalues -- 5.59275 5.60089 5.61106 5.63451 5.68398 Beta virt. eigenvalues -- 5.71449 5.72464 5.76137 5.79274 5.80725 Beta virt. eigenvalues -- 5.85070 5.85873 5.87972 5.90002 5.92367 Beta virt. eigenvalues -- 5.94721 5.95655 5.98272 5.99586 6.01105 Beta virt. eigenvalues -- 6.03032 6.04493 6.07852 6.08315 6.11165 Beta virt. eigenvalues -- 6.11906 6.12968 6.22466 6.26312 6.31019 Beta virt. eigenvalues -- 6.33534 6.36091 6.39113 6.40772 6.42598 Beta virt. eigenvalues -- 6.46689 6.50716 6.53463 6.55128 6.57419 Beta virt. eigenvalues -- 6.58779 6.60712 6.61665 6.63506 6.66233 Beta virt. eigenvalues -- 6.69521 6.71033 6.71608 6.72608 6.75150 Beta virt. eigenvalues -- 6.76238 6.77432 6.84447 6.84759 6.89612 Beta virt. eigenvalues -- 6.90896 6.94521 6.95178 6.97765 6.99033 Beta virt. eigenvalues -- 7.05488 7.06371 7.07654 7.10176 7.11468 Beta virt. eigenvalues -- 7.18514 7.22849 7.24882 7.25753 7.28869 Beta virt. eigenvalues -- 7.31953 7.39686 7.40038 7.46052 7.49882 Beta virt. eigenvalues -- 7.54830 7.63780 7.76770 7.85471 7.93237 Beta virt. eigenvalues -- 8.03722 8.20791 8.35863 8.42932 13.89192 Beta virt. eigenvalues -- 15.66937 15.76157 16.29283 17.49357 17.87786 Beta virt. eigenvalues -- 18.27737 18.30326 18.58770 19.73155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.396076 0.397471 -0.004652 -0.039971 -0.082044 -0.033704 2 C 0.397471 7.210418 0.381574 0.536905 -0.667044 -0.087329 3 H -0.004652 0.381574 0.398089 -0.015889 -0.009052 -0.024223 4 H -0.039971 0.536905 -0.015889 0.519694 -0.102998 -0.024277 5 C -0.082044 -0.667044 -0.009052 -0.102998 8.382388 -0.899164 6 C -0.033704 -0.087329 -0.024223 -0.024277 -0.899164 6.691782 7 H -0.021004 -0.086897 -0.001649 -0.005215 -0.114495 0.265897 8 C 0.014316 0.022437 0.007927 -0.001425 -0.191178 -0.419175 9 H 0.000576 0.006554 0.000706 0.000448 -0.037684 -0.054343 10 H 0.000750 0.004003 0.003003 -0.001113 0.069245 -0.111607 11 C 0.000339 -0.003532 -0.000122 0.000162 -0.073152 -0.008986 12 H 0.000016 -0.000033 0.000025 0.000025 0.006479 -0.015684 13 H -0.000041 -0.000761 -0.000168 0.000130 0.011905 -0.001555 14 H 0.000038 0.001388 0.000168 -0.000027 -0.015491 -0.004444 15 C 0.018658 -0.142143 -0.046296 -0.014485 -1.075392 -0.098106 16 H -0.005509 -0.044799 -0.007737 0.005485 -0.053536 0.003588 17 H 0.002415 0.024698 0.002664 -0.004974 -0.015210 -0.098542 18 H 0.006908 -0.043672 0.001503 -0.032072 -0.264640 0.049726 19 O 0.013810 0.001532 0.002078 -0.039994 -0.525742 0.196707 20 O 0.038519 -0.019076 -0.006427 0.002054 -0.135167 0.013897 21 O -0.013543 0.004121 0.015661 0.007000 -0.087629 -0.158362 22 O 0.018125 -0.002640 -0.003743 -0.000072 -0.032375 -0.093400 23 H 0.008447 0.002102 -0.000554 -0.000995 -0.013134 -0.014105 7 8 9 10 11 12 1 H -0.021004 0.014316 0.000576 0.000750 0.000339 0.000016 2 C -0.086897 0.022437 0.006554 0.004003 -0.003532 -0.000033 3 H -0.001649 0.007927 0.000706 0.003003 -0.000122 0.000025 4 H -0.005215 -0.001425 0.000448 -0.001113 0.000162 0.000025 5 C -0.114495 -0.191178 -0.037684 0.069245 -0.073152 0.006479 6 C 0.265897 -0.419175 -0.054343 -0.111607 -0.008986 -0.015684 7 H 0.761723 -0.148344 -0.006847 0.010295 -0.047526 -0.010448 8 C -0.148344 6.556394 0.401981 0.491801 -0.119633 0.001805 9 H -0.006847 0.401981 0.425856 -0.033189 -0.045035 0.001280 10 H 0.010295 0.491801 -0.033189 0.590213 -0.092373 -0.018311 11 C -0.047526 -0.119633 -0.045035 -0.092373 6.272242 0.402195 12 H -0.010448 0.001805 0.001280 -0.018311 0.402195 0.361260 13 H -0.016724 -0.007051 -0.014163 -0.007764 0.399086 0.013926 14 H -0.001027 -0.029253 -0.008079 0.002076 0.428388 -0.015988 15 C 0.044250 -0.003846 0.000163 -0.073351 0.005610 0.000882 16 H 0.013885 -0.004255 -0.003410 -0.005666 0.000685 0.000102 17 H 0.000385 -0.007907 0.007871 -0.023527 -0.000528 0.000662 18 H -0.002016 0.013514 -0.001486 0.002781 -0.000041 -0.000073 19 O -0.015177 0.052589 -0.006923 -0.003847 0.006281 -0.000332 20 O -0.043212 0.011667 0.013839 -0.005116 0.001136 0.000650 21 O -0.143756 0.106298 0.003221 0.000242 0.011204 -0.003397 22 O -0.023213 -0.023054 0.005103 -0.014148 0.018022 0.006350 23 H 0.021446 0.008790 0.000178 0.000480 -0.002762 -0.000086 13 14 15 16 17 18 1 H -0.000041 0.000038 0.018658 -0.005509 0.002415 0.006908 2 C -0.000761 0.001388 -0.142143 -0.044799 0.024698 -0.043672 3 H -0.000168 0.000168 -0.046296 -0.007737 0.002664 0.001503 4 H 0.000130 -0.000027 -0.014485 0.005485 -0.004974 -0.032072 5 C 0.011905 -0.015491 -1.075392 -0.053536 -0.015210 -0.264640 6 C -0.001555 -0.004444 -0.098106 0.003588 -0.098542 0.049726 7 H -0.016724 -0.001027 0.044250 0.013885 0.000385 -0.002016 8 C -0.007051 -0.029253 -0.003846 -0.004255 -0.007907 0.013514 9 H -0.014163 -0.008079 0.000163 -0.003410 0.007871 -0.001486 10 H -0.007764 0.002076 -0.073351 -0.005666 -0.023527 0.002781 11 C 0.399086 0.428388 0.005610 0.000685 -0.000528 -0.000041 12 H 0.013926 -0.015988 0.000882 0.000102 0.000662 -0.000073 13 H 0.372548 -0.002590 -0.000338 0.000141 -0.000048 0.000001 14 H -0.002590 0.372915 0.001528 -0.000447 -0.000458 0.000097 15 C -0.000338 0.001528 7.262586 0.411835 0.392730 0.550838 16 H 0.000141 -0.000447 0.411835 0.397304 -0.022444 -0.009263 17 H -0.000048 -0.000458 0.392730 -0.022444 0.479109 -0.045309 18 H 0.000001 0.000097 0.550838 -0.009263 -0.045309 0.551272 19 O -0.000094 0.001188 0.069188 -0.000915 0.023881 0.041955 20 O 0.000901 0.000012 0.023114 0.000765 -0.004985 -0.002617 21 O 0.005876 0.002801 0.056051 0.017861 0.008055 0.002237 22 O -0.002274 -0.000232 -0.001853 -0.002379 0.000176 -0.000513 23 H -0.000473 -0.000044 0.009571 0.000569 0.000278 0.000445 19 20 21 22 23 1 H 0.013810 0.038519 -0.013543 0.018125 0.008447 2 C 0.001532 -0.019076 0.004121 -0.002640 0.002102 3 H 0.002078 -0.006427 0.015661 -0.003743 -0.000554 4 H -0.039994 0.002054 0.007000 -0.000072 -0.000995 5 C -0.525742 -0.135167 -0.087629 -0.032375 -0.013134 6 C 0.196707 0.013897 -0.158362 -0.093400 -0.014105 7 H -0.015177 -0.043212 -0.143756 -0.023213 0.021446 8 C 0.052589 0.011667 0.106298 -0.023054 0.008790 9 H -0.006923 0.013839 0.003221 0.005103 0.000178 10 H -0.003847 -0.005116 0.000242 -0.014148 0.000480 11 C 0.006281 0.001136 0.011204 0.018022 -0.002762 12 H -0.000332 0.000650 -0.003397 0.006350 -0.000086 13 H -0.000094 0.000901 0.005876 -0.002274 -0.000473 14 H 0.001188 0.000012 0.002801 -0.000232 -0.000044 15 C 0.069188 0.023114 0.056051 -0.001853 0.009571 16 H -0.000915 0.000765 0.017861 -0.002379 0.000569 17 H 0.023881 -0.004985 0.008055 0.000176 0.000278 18 H 0.041955 -0.002617 0.002237 -0.000513 0.000445 19 O 8.807323 -0.306736 0.015281 0.000842 0.000586 20 O -0.306736 8.853626 0.012556 0.002659 -0.000060 21 O 0.015281 0.012556 8.879738 -0.177150 0.012075 22 O 0.000842 0.002659 -0.177150 8.544135 0.165387 23 H 0.000586 -0.000060 0.012075 0.165387 0.620354 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000364 -0.002767 -0.001110 0.001506 -0.009812 0.007534 2 C -0.002767 0.012962 0.000420 -0.001319 -0.012972 0.007098 3 H -0.001110 0.000420 0.004365 -0.006837 0.023984 -0.008282 4 H 0.001506 -0.001319 -0.006837 0.009919 -0.018651 0.000389 5 C -0.009812 -0.012972 0.023984 -0.018651 -0.059859 0.078185 6 C 0.007534 0.007098 -0.008282 0.000389 0.078185 -0.001805 7 H -0.002906 0.002721 0.003822 -0.001330 0.011583 -0.025653 8 C 0.000194 0.004112 -0.000665 0.000815 -0.007699 -0.007050 9 H 0.000264 0.001197 -0.000083 0.000006 0.002673 -0.003344 10 H -0.000224 0.000144 0.000283 0.000056 -0.006544 0.000867 11 C 0.000049 0.000021 -0.000132 0.000068 0.002386 -0.002443 12 H 0.000028 0.000017 0.000021 -0.000015 -0.001434 0.001972 13 H 0.000061 -0.000065 -0.000076 0.000028 -0.002444 0.002913 14 H -0.000014 0.000003 -0.000004 0.000008 0.002203 -0.002471 15 C 0.003565 -0.001601 -0.008400 0.008139 -0.016203 -0.009929 16 H 0.000343 -0.000143 -0.000561 -0.000030 -0.001657 -0.001078 17 H -0.000168 -0.000014 0.000544 -0.000214 0.004083 0.000123 18 H 0.000841 0.002683 -0.002959 0.003056 -0.016186 -0.001576 19 O 0.003950 -0.012681 -0.002613 0.004309 0.007278 -0.025974 20 O -0.007036 -0.001693 0.003049 -0.005497 0.020464 0.002564 21 O 0.002365 0.002201 -0.003890 0.001302 -0.001757 0.000244 22 O 0.000016 0.000414 -0.000156 0.000055 -0.003606 0.001866 23 H -0.000085 0.000171 0.000082 0.000009 -0.001014 0.000729 7 8 9 10 11 12 1 H -0.002906 0.000194 0.000264 -0.000224 0.000049 0.000028 2 C 0.002721 0.004112 0.001197 0.000144 0.000021 0.000017 3 H 0.003822 -0.000665 -0.000083 0.000283 -0.000132 0.000021 4 H -0.001330 0.000815 0.000006 0.000056 0.000068 -0.000015 5 C 0.011583 -0.007699 0.002673 -0.006544 0.002386 -0.001434 6 C -0.025653 -0.007050 -0.003344 0.000867 -0.002443 0.001972 7 H 0.016862 0.005858 -0.005174 0.003794 -0.000531 -0.001064 8 C 0.005858 0.003119 0.000935 0.001438 -0.000246 -0.002819 9 H -0.005174 0.000935 0.008206 -0.006743 0.000622 0.000886 10 H 0.003794 0.001438 -0.006743 0.010582 -0.000706 -0.001842 11 C -0.000531 -0.000246 0.000622 -0.000706 -0.001971 0.001550 12 H -0.001064 -0.002819 0.000886 -0.001842 0.001550 0.003181 13 H 0.000965 -0.001251 0.000186 -0.000117 0.000580 -0.001282 14 H 0.000164 0.001718 -0.000525 0.001288 -0.001327 -0.000717 15 C -0.003689 0.000842 0.000688 -0.001262 0.000266 0.000182 16 H -0.000743 0.000301 -0.000242 0.000000 0.000048 0.000008 17 H 0.001127 0.000087 -0.000801 0.002358 -0.000363 0.000092 18 H -0.000787 0.000271 0.000494 -0.000761 0.000151 -0.000029 19 O 0.009201 0.004527 -0.010936 0.004927 -0.000227 -0.000270 20 O -0.007979 -0.003559 0.004606 -0.001008 -0.000924 0.000271 21 O -0.010062 -0.001827 0.002920 -0.004852 0.001945 0.001410 22 O -0.000039 0.000058 0.000098 -0.000253 0.000117 0.000007 23 H 0.000099 0.000077 -0.000010 0.000021 0.000006 -0.000020 13 14 15 16 17 18 1 H 0.000061 -0.000014 0.003565 0.000343 -0.000168 0.000841 2 C -0.000065 0.000003 -0.001601 -0.000143 -0.000014 0.002683 3 H -0.000076 -0.000004 -0.008400 -0.000561 0.000544 -0.002959 4 H 0.000028 0.000008 0.008139 -0.000030 -0.000214 0.003056 5 C -0.002444 0.002203 -0.016203 -0.001657 0.004083 -0.016186 6 C 0.002913 -0.002471 -0.009929 -0.001078 0.000123 -0.001576 7 H 0.000965 0.000164 -0.003689 -0.000743 0.001127 -0.000787 8 C -0.001251 0.001718 0.000842 0.000301 0.000087 0.000271 9 H 0.000186 -0.000525 0.000688 -0.000242 -0.000801 0.000494 10 H -0.000117 0.001288 -0.001262 0.000000 0.002358 -0.000761 11 C 0.000580 -0.001327 0.000266 0.000048 -0.000363 0.000151 12 H -0.001282 -0.000717 0.000182 0.000008 0.000092 -0.000029 13 H -0.000140 0.001227 0.000312 0.000034 -0.000062 0.000045 14 H 0.001227 -0.000810 -0.000247 -0.000013 -0.000084 0.000003 15 C 0.000312 -0.000247 0.019752 0.000258 -0.004021 0.007210 16 H 0.000034 -0.000013 0.000258 -0.002631 0.001636 0.002909 17 H -0.000062 -0.000084 -0.004021 0.001636 0.001607 -0.004603 18 H 0.000045 0.000003 0.007210 0.002909 -0.004603 0.005250 19 O -0.000021 -0.000005 0.011313 0.001000 -0.000149 0.005814 20 O 0.000498 -0.000257 -0.003658 0.000011 -0.000457 -0.000526 21 O -0.000322 -0.000203 0.001982 0.000336 -0.001151 0.001034 22 O -0.000064 0.000036 0.000542 0.000039 -0.000005 0.000062 23 H -0.000016 0.000020 0.000074 0.000009 0.000010 0.000000 19 20 21 22 23 1 H 0.003950 -0.007036 0.002365 0.000016 -0.000085 2 C -0.012681 -0.001693 0.002201 0.000414 0.000171 3 H -0.002613 0.003049 -0.003890 -0.000156 0.000082 4 H 0.004309 -0.005497 0.001302 0.000055 0.000009 5 C 0.007278 0.020464 -0.001757 -0.003606 -0.001014 6 C -0.025974 0.002564 0.000244 0.001866 0.000729 7 H 0.009201 -0.007979 -0.010062 -0.000039 0.000099 8 C 0.004527 -0.003559 -0.001827 0.000058 0.000077 9 H -0.010936 0.004606 0.002920 0.000098 -0.000010 10 H 0.004927 -0.001008 -0.004852 -0.000253 0.000021 11 C -0.000227 -0.000924 0.001945 0.000117 0.000006 12 H -0.000270 0.000271 0.001410 0.000007 -0.000020 13 H -0.000021 0.000498 -0.000322 -0.000064 -0.000016 14 H -0.000005 -0.000257 -0.000203 0.000036 0.000020 15 C 0.011313 -0.003658 0.001982 0.000542 0.000074 16 H 0.001000 0.000011 0.000336 0.000039 0.000009 17 H -0.000149 -0.000457 -0.001151 -0.000005 0.000010 18 H 0.005814 -0.000526 0.001034 0.000062 0.000000 19 O 0.468451 -0.177654 -0.003579 0.000177 0.000035 20 O -0.177654 0.884213 0.002137 -0.000092 -0.000026 21 O -0.003579 0.002137 0.011194 0.000687 -0.000186 22 O 0.000177 -0.000092 0.000687 0.000697 -0.000011 23 H 0.000035 -0.000026 -0.000186 -0.000011 -0.000009 Mulliken charges and spin densities: 1 2 1 H 0.284007 -0.003042 2 C -1.495276 0.000910 3 H 0.307115 0.000802 4 H 0.211602 -0.004227 5 C 1.925109 -0.006997 6 C 0.925408 0.014878 7 H 0.569671 -0.003761 8 C -0.734400 -0.000761 9 H 0.343384 -0.004076 10 H 0.215123 0.001448 11 C -1.151660 -0.001060 12 H 0.268695 0.000132 13 H 0.249530 0.000990 14 H 0.267481 -0.000007 15 C -1.391195 0.006116 16 H 0.308139 -0.000165 17 H 0.281007 -0.000425 18 H 0.180424 0.002393 19 O -0.333480 0.286872 20 O -0.451996 0.707446 21 O -0.576441 0.001926 22 O -0.383754 0.000643 23 H 0.181507 -0.000035 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.692552 -0.005556 5 C 1.925109 -0.006997 6 C 1.495079 0.011117 8 C -0.175892 -0.003390 11 C -0.365954 0.000055 15 C -0.621624 0.007920 19 O -0.333480 0.286872 20 O -0.451996 0.707446 21 O -0.576441 0.001926 22 O -0.202247 0.000609 APT charges: 1 1 H 0.023635 2 C -0.044044 3 H 0.010151 4 H 0.001219 5 C 0.374503 6 C 0.356589 7 H 0.002035 8 C 0.044512 9 H -0.007521 10 H -0.016467 11 C 0.057481 12 H 0.004089 13 H -0.014476 14 H -0.023776 15 C -0.026185 16 H 0.025484 17 H 0.016275 18 H 0.002530 19 O -0.301158 20 O -0.126023 21 O -0.312409 22 O -0.289892 23 H 0.243448 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.009038 5 C 0.374503 6 C 0.358624 8 C 0.020524 11 C 0.023318 15 C 0.018104 19 O -0.301158 20 O -0.126023 21 O -0.312409 22 O -0.046445 Electronic spatial extent (au): = 1551.1845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6645 Y= 1.2958 Z= 1.9093 Tot= 2.4013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6589 YY= -59.1645 ZZ= -62.9296 XY= -7.7540 XZ= -2.7049 YZ= -2.2406 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4079 YY= 3.0865 ZZ= -0.6786 XY= -7.7540 XZ= -2.7049 YZ= -2.2406 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.6514 YYY= 25.0875 ZZZ= -1.8836 XYY= -1.5017 XXY= 0.4514 XXZ= 4.0691 XZZ= 0.9543 YZZ= 2.7823 YYZ= 0.3634 XYZ= 4.4816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -975.5380 YYYY= -544.1438 ZZZZ= -376.2735 XXXY= 5.6986 XXXZ= 3.6227 YYYX= 11.6364 YYYZ= -6.8182 ZZZX= 2.6302 ZZZY= -0.9361 XXYY= -286.7290 XXZZ= -232.7958 YYZZ= -169.0557 XXYZ= -4.4407 YYXZ= 2.5527 ZZXY= 0.0788 N-N= 6.148422514592D+02 E-N=-2.487394861947D+03 KE= 5.340838866452D+02 Exact polarizability: 95.622 -2.498 94.448 -0.263 -0.703 91.281 Approx polarizability: 93.915 1.448 100.748 0.927 -1.079 105.711 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00008 -0.36309 -0.12956 -0.12111 2 C(13) 0.00242 2.72254 0.97147 0.90814 3 H(1) -0.00044 -1.96785 -0.70218 -0.65641 4 H(1) -0.00026 -1.14720 -0.40935 -0.38266 5 C(13) -0.00961 -10.80542 -3.85564 -3.60430 6 C(13) 0.00291 3.27313 1.16794 1.09180 7 H(1) 0.00002 0.10178 0.03632 0.03395 8 C(13) -0.00035 -0.39096 -0.13950 -0.13041 9 H(1) 0.00006 0.24605 0.08780 0.08207 10 H(1) 0.00017 0.77982 0.27826 0.26012 11 C(13) 0.00000 0.00038 0.00014 0.00013 12 H(1) 0.00007 0.32105 0.11456 0.10709 13 H(1) 0.00001 0.03462 0.01235 0.01155 14 H(1) 0.00004 0.18359 0.06551 0.06124 15 C(13) -0.00093 -1.04524 -0.37297 -0.34865 16 H(1) -0.00043 -1.91678 -0.68396 -0.63937 17 H(1) -0.00014 -0.62575 -0.22328 -0.20873 18 H(1) -0.00007 -0.30669 -0.10943 -0.10230 19 O(17) 0.03960 -24.00463 -8.56545 -8.00708 20 O(17) 0.03945 -23.91143 -8.53219 -7.97599 21 O(17) 0.00048 -0.29100 -0.10384 -0.09707 22 O(17) -0.00040 0.24374 0.08697 0.08130 23 H(1) -0.00001 -0.02443 -0.00872 -0.00815 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.007668 0.013379 -0.005711 2 Atom -0.012105 0.018306 -0.006201 3 Atom -0.003329 0.004701 -0.001372 4 Atom -0.002598 0.006427 -0.003830 5 Atom -0.004967 0.004019 0.000948 6 Atom 0.016326 -0.013523 -0.002803 7 Atom 0.008656 -0.003055 -0.005600 8 Atom 0.004786 -0.002785 -0.002001 9 Atom 0.006830 -0.004444 -0.002386 10 Atom 0.001709 -0.002355 0.000647 11 Atom 0.003269 -0.001748 -0.001521 12 Atom 0.002159 -0.001110 -0.001049 13 Atom 0.003938 -0.002026 -0.001912 14 Atom 0.001846 -0.001000 -0.000846 15 Atom -0.003946 -0.002969 0.006915 16 Atom -0.001956 -0.000874 0.002829 17 Atom -0.003754 -0.004790 0.008544 18 Atom -0.003696 -0.002685 0.006381 19 Atom 1.166950 -0.318510 -0.848440 20 Atom 2.157237 -0.633076 -1.524161 21 Atom 0.012337 -0.004738 -0.007599 22 Atom -0.000199 0.002703 -0.002504 23 Atom -0.000518 0.001980 -0.001462 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001219 -0.000255 0.000565 2 Atom -0.005696 0.003379 -0.002465 3 Atom 0.000679 0.000694 0.003349 4 Atom -0.006229 -0.002448 0.004826 5 Atom 0.006318 0.004793 0.010217 6 Atom 0.007698 -0.012037 0.003572 7 Atom 0.011108 0.001740 0.000655 8 Atom 0.000630 0.004549 0.000808 9 Atom -0.004807 0.006281 -0.002509 10 Atom 0.000208 0.003350 0.000017 11 Atom -0.000258 0.000926 0.000078 12 Atom 0.000537 0.000645 0.000112 13 Atom -0.000503 -0.000136 0.000056 14 Atom -0.000612 0.000807 -0.000166 15 Atom 0.000345 0.002878 0.004648 16 Atom 0.000685 0.001472 0.002864 17 Atom -0.000030 0.003095 0.000352 18 Atom -0.000849 -0.002209 0.003950 19 Atom -0.947810 -0.025035 0.045485 20 Atom -1.757266 -0.066689 0.030021 21 Atom -0.003902 -0.002394 0.000283 22 Atom 0.004907 -0.001627 -0.001112 23 Atom 0.001696 0.000306 0.000514 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0078 -4.150 -1.481 -1.384 0.9885 -0.0606 0.1384 1 H(1) Bbb -0.0057 -3.034 -1.083 -1.012 -0.1399 -0.0204 0.9900 Bcc 0.0135 7.185 2.564 2.396 0.0572 0.9980 0.0287 Baa -0.0142 -1.907 -0.681 -0.636 0.9271 0.1359 -0.3492 2 C(13) Bbb -0.0055 -0.736 -0.263 -0.245 0.3247 0.1741 0.9297 Bcc 0.0197 2.643 0.943 0.882 -0.1872 0.9753 -0.1172 Baa -0.0036 -1.915 -0.683 -0.639 0.8948 0.1023 -0.4346 3 H(1) Bbb -0.0027 -1.431 -0.511 -0.477 0.4366 -0.4047 0.8035 Bcc 0.0063 3.346 1.194 1.116 0.0937 0.9087 0.4068 Baa -0.0058 -3.084 -1.100 -1.029 0.8130 0.5191 -0.2638 4 H(1) Bbb -0.0057 -3.060 -1.092 -1.021 0.3942 -0.1574 0.9054 Bcc 0.0115 6.144 2.192 2.049 -0.4285 0.8401 0.3326 Baa -0.0084 -1.124 -0.401 -0.375 0.7075 -0.6279 0.3243 5 C(13) Bbb -0.0075 -1.000 -0.357 -0.334 -0.6106 -0.3120 0.7279 Bcc 0.0158 2.124 0.758 0.709 0.3559 0.7130 0.6041 Baa -0.0186 -2.491 -0.889 -0.831 -0.3367 0.8297 -0.4452 6 C(13) Bbb -0.0044 -0.590 -0.211 -0.197 0.2654 0.5372 0.8006 Bcc 0.0230 3.081 1.099 1.028 0.9034 0.1513 -0.4011 Baa -0.0098 -5.221 -1.863 -1.742 -0.5199 0.8502 0.0830 7 H(1) Bbb -0.0057 -3.058 -1.091 -1.020 -0.0307 -0.1157 0.9928 Bcc 0.0155 8.278 2.954 2.761 0.8536 0.5137 0.0863 Baa -0.0044 -0.591 -0.211 -0.197 -0.4115 -0.2730 0.8696 8 C(13) Bbb -0.0027 -0.369 -0.132 -0.123 -0.2035 0.9575 0.2043 Bcc 0.0072 0.960 0.343 0.320 0.8884 0.0929 0.4496 Baa -0.0063 -3.339 -1.191 -1.114 0.2404 0.9449 0.2223 9 H(1) Bbb -0.0056 -2.968 -1.059 -0.990 -0.4764 -0.0847 0.8751 Bcc 0.0118 6.307 2.250 2.104 0.8457 -0.3163 0.4298 Baa -0.0024 -1.296 -0.462 -0.432 -0.3368 0.8692 0.3621 10 H(1) Bbb -0.0021 -1.144 -0.408 -0.382 -0.5552 -0.4939 0.6692 Bcc 0.0046 2.440 0.871 0.814 0.7605 0.0244 0.6489 Baa -0.0019 -0.249 -0.089 -0.083 0.1473 0.7904 -0.5946 11 C(13) Bbb -0.0016 -0.215 -0.077 -0.072 -0.1165 0.6109 0.7831 Bcc 0.0035 0.463 0.165 0.155 0.9822 -0.0461 0.1821 Baa -0.0012 -0.640 -0.228 -0.213 -0.0896 0.9434 -0.3193 12 H(1) Bbb -0.0012 -0.625 -0.223 -0.208 -0.2271 0.2928 0.9288 Bcc 0.0024 1.265 0.451 0.422 0.9697 0.1557 0.1880 Baa -0.0021 -1.110 -0.396 -0.370 0.0746 0.9627 -0.2600 13 H(1) Bbb -0.0019 -1.015 -0.362 -0.339 0.0446 0.2573 0.9653 Bcc 0.0040 2.126 0.758 0.709 0.9962 -0.0837 -0.0237 Baa -0.0011 -0.601 -0.214 -0.200 0.2007 0.9796 0.0040 14 H(1) Bbb -0.0011 -0.570 -0.204 -0.190 -0.2568 0.0487 0.9652 Bcc 0.0022 1.171 0.418 0.391 0.9454 -0.1947 0.2614 Baa -0.0054 -0.726 -0.259 -0.242 0.6252 0.6708 -0.3989 15 C(13) Bbb -0.0039 -0.528 -0.189 -0.176 0.7526 -0.6536 0.0804 Bcc 0.0093 1.255 0.448 0.418 0.2068 0.3505 0.9135 Baa -0.0025 -1.332 -0.475 -0.444 0.5331 0.6750 -0.5102 16 H(1) Bbb -0.0023 -1.217 -0.434 -0.406 0.8131 -0.5754 0.0883 Bcc 0.0048 2.549 0.910 0.850 0.2339 0.4619 0.8555 Baa -0.0048 -2.579 -0.920 -0.860 0.2925 0.9518 -0.0927 17 H(1) Bbb -0.0045 -2.376 -0.848 -0.793 0.9280 -0.3059 -0.2127 Bcc 0.0093 4.955 1.768 1.653 0.2308 0.0238 0.9727 Baa -0.0042 -2.232 -0.796 -0.745 0.6748 0.7264 -0.1305 18 H(1) Bbb -0.0041 -2.210 -0.789 -0.737 0.7123 -0.5947 0.3727 Bcc 0.0083 4.443 1.585 1.482 -0.1931 0.3445 0.9187 Baa -0.8603 62.252 22.213 20.765 -0.1384 -0.3208 0.9370 19 O(17) Bbb -0.7688 55.629 19.850 18.556 0.4157 0.8399 0.3489 Bcc 1.6291 -117.881 -42.063 -39.321 0.8989 -0.4378 -0.0171 Baa -1.5254 110.379 39.386 36.818 0.0340 0.0334 0.9989 20 O(17) Bbb -1.4816 107.207 38.254 35.760 0.4338 0.8999 -0.0449 Bcc 3.0070 -217.586 -77.640 -72.579 0.9004 -0.4348 -0.0161 Baa -0.0079 0.571 0.204 0.191 0.1312 0.0737 0.9886 21 O(17) Bbb -0.0056 0.403 0.144 0.134 0.1992 0.9749 -0.0991 Bcc 0.0135 -0.974 -0.348 -0.325 0.9711 -0.2100 -0.1132 Baa -0.0042 0.302 0.108 0.101 0.7663 -0.4777 0.4296 22 O(17) Bbb -0.0026 0.186 0.067 0.062 -0.2395 0.4081 0.8810 Bcc 0.0067 -0.488 -0.174 -0.163 0.5961 0.7780 -0.1983 Baa -0.0016 -0.829 -0.296 -0.276 -0.2573 -0.0171 0.9662 23 H(1) Bbb -0.0014 -0.729 -0.260 -0.243 0.8562 -0.4676 0.2197 Bcc 0.0029 1.557 0.556 0.519 0.4481 0.8837 0.1349 --------------------------------------------------------------------------------- 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 --- -7.7278 -4.4819 -0.0011 0.0003 0.0006 4.2245 Low frequencies --- 61.2301 83.6869 98.1692 Diagonal vibrational polarizability: 37.5035117 35.9526021 35.0876128 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 -- 61.2209 83.6816 98.1667 Red. masses -- 4.5316 3.8912 3.6862 Frc consts -- 0.0100 0.0161 0.0209 IR Inten -- 1.1835 5.2611 2.3067 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.11 0.18 -0.09 -0.10 -0.04 0.11 0.01 -0.08 2 6 0.03 0.02 0.17 -0.02 -0.01 -0.01 0.04 -0.02 -0.10 3 1 0.08 -0.04 0.24 0.07 0.01 -0.09 -0.04 -0.02 -0.06 4 1 0.03 0.04 0.18 -0.02 0.06 0.06 0.03 -0.06 -0.18 5 6 0.01 -0.05 0.04 -0.05 -0.02 0.01 0.04 0.00 -0.06 6 6 0.00 -0.04 0.02 -0.05 0.00 -0.01 0.04 -0.04 -0.06 7 1 -0.02 -0.13 0.02 -0.06 0.09 -0.01 0.05 -0.02 -0.06 8 6 0.04 0.03 0.11 -0.02 -0.02 -0.12 0.01 -0.06 -0.07 9 1 0.10 -0.01 0.11 0.07 -0.05 -0.32 0.06 -0.07 -0.27 10 1 -0.02 0.08 0.11 -0.12 -0.19 -0.08 -0.16 -0.19 -0.03 11 6 0.09 0.08 0.19 0.06 0.22 -0.02 0.13 0.07 0.15 12 1 0.04 0.11 0.20 -0.03 0.25 0.22 0.12 0.05 0.42 13 1 0.16 0.04 0.19 0.17 0.44 -0.08 0.33 0.26 0.08 14 1 0.10 0.12 0.25 0.08 0.18 -0.14 0.05 -0.02 0.10 15 6 0.00 -0.19 0.02 -0.03 0.01 0.01 0.06 0.08 -0.04 16 1 0.03 -0.27 0.10 -0.04 0.03 -0.01 0.17 0.04 -0.09 17 1 -0.04 -0.24 -0.08 -0.01 0.02 0.02 -0.04 0.05 -0.02 18 1 0.00 -0.17 0.03 -0.03 -0.01 0.02 0.08 0.21 -0.01 19 8 -0.01 0.02 -0.08 -0.07 -0.02 0.04 0.02 -0.03 0.02 20 8 -0.11 0.20 -0.08 -0.05 -0.07 0.04 -0.28 0.02 0.03 21 8 -0.03 0.03 -0.10 -0.11 0.01 0.07 0.08 -0.08 -0.02 22 8 0.00 -0.11 -0.22 0.31 -0.10 0.01 -0.11 0.06 0.09 23 1 -0.07 -0.12 -0.36 0.16 -0.11 -0.36 -0.02 0.05 0.32 4 5 6 A A A Frequencies -- 127.1198 188.4720 200.4160 Red. masses -- 3.3550 2.2721 1.6890 Frc consts -- 0.0319 0.0476 0.0400 IR Inten -- 1.4867 3.0264 1.1293 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.08 0.08 0.27 0.08 -0.01 0.12 -0.01 -0.01 2 6 0.00 0.08 0.09 0.12 0.06 -0.04 0.02 -0.02 -0.03 3 1 0.07 0.06 0.08 0.10 0.02 0.03 -0.06 -0.01 0.00 4 1 0.01 0.12 0.17 0.10 0.11 -0.18 0.01 -0.05 -0.14 5 6 -0.02 0.03 0.02 0.00 -0.01 0.01 0.00 0.00 0.04 6 6 -0.03 -0.03 -0.05 0.00 -0.08 0.04 0.01 0.00 0.08 7 1 -0.08 -0.02 -0.05 0.00 -0.11 0.04 -0.02 -0.02 0.07 8 6 -0.07 -0.08 -0.10 0.08 -0.03 0.04 0.02 -0.03 0.01 9 1 -0.04 -0.07 -0.34 0.15 -0.08 0.10 0.01 -0.01 -0.05 10 1 -0.23 -0.26 -0.06 0.14 0.02 0.03 0.05 -0.11 0.02 11 6 0.04 0.05 0.09 0.04 0.13 -0.09 -0.01 0.02 -0.06 12 1 0.06 -0.01 0.46 -0.20 0.32 -0.41 0.15 -0.12 0.30 13 1 0.22 0.37 0.01 -0.04 -0.18 -0.02 -0.07 0.49 -0.15 14 1 -0.09 -0.11 -0.04 0.32 0.41 0.05 -0.14 -0.26 -0.41 15 6 0.04 0.01 0.03 -0.08 0.03 0.00 -0.12 0.03 0.03 16 1 0.14 -0.06 0.02 -0.11 0.04 0.01 -0.32 0.16 0.05 17 1 -0.05 -0.04 -0.02 -0.10 0.04 0.04 0.03 0.11 0.12 18 1 0.06 0.11 0.09 -0.09 0.04 -0.06 -0.16 -0.16 -0.10 19 8 -0.13 0.09 0.01 -0.09 0.04 0.01 0.09 -0.02 0.01 20 8 0.24 -0.07 0.01 0.01 0.00 0.00 0.01 0.07 0.01 21 8 0.04 -0.07 -0.07 0.01 -0.08 0.02 0.04 0.00 0.01 22 8 -0.12 -0.02 -0.04 -0.08 -0.08 0.02 -0.05 -0.06 -0.06 23 1 0.01 0.04 0.16 0.05 0.00 0.16 0.07 0.03 0.04 7 8 9 A A A Frequencies -- 224.3984 235.2222 246.9133 Red. masses -- 1.2281 1.2690 2.2211 Frc consts -- 0.0364 0.0414 0.0798 IR Inten -- 38.5133 29.1627 23.8414 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 0.11 0.02 -0.08 -0.07 -0.03 -0.17 -0.10 -0.03 2 6 0.06 0.01 -0.02 0.05 0.03 0.01 -0.11 -0.07 -0.01 3 1 -0.08 -0.04 0.13 0.19 0.04 -0.09 -0.19 -0.01 -0.05 4 1 0.04 -0.04 -0.23 0.06 0.13 0.16 -0.09 -0.16 0.03 5 6 0.01 -0.01 0.00 0.02 -0.01 -0.01 0.00 0.00 0.02 6 6 0.01 -0.02 0.02 0.02 -0.01 -0.02 -0.02 -0.03 0.00 7 1 0.03 -0.01 0.02 0.03 -0.01 -0.02 -0.03 -0.01 0.00 8 6 0.02 -0.01 0.01 0.04 -0.01 -0.01 -0.05 -0.08 -0.05 9 1 0.01 0.00 0.02 0.03 -0.01 0.01 -0.03 -0.07 -0.15 10 1 0.04 -0.01 0.01 0.04 0.01 -0.01 -0.10 -0.16 -0.03 11 6 0.00 -0.02 -0.03 0.05 -0.04 0.01 -0.01 0.02 0.01 12 1 0.08 -0.08 0.08 0.09 -0.08 0.05 -0.19 0.16 -0.16 13 1 -0.04 0.13 -0.06 0.06 -0.01 0.00 0.07 -0.22 0.05 14 1 -0.06 -0.13 -0.15 -0.01 -0.09 0.00 0.14 0.23 0.20 15 6 0.03 0.02 0.00 0.00 0.00 -0.02 0.04 0.12 0.04 16 1 0.30 -0.17 -0.01 -0.35 0.26 -0.03 0.00 0.23 -0.07 17 1 -0.25 -0.10 -0.05 0.37 0.16 0.08 0.14 0.19 0.15 18 1 0.07 0.34 0.08 -0.05 -0.41 -0.11 0.04 0.07 0.07 19 8 -0.01 0.01 0.00 -0.07 0.03 0.00 0.09 -0.01 -0.01 20 8 0.01 0.00 0.00 -0.02 -0.02 0.00 0.07 0.16 -0.01 21 8 -0.08 0.03 0.03 -0.03 0.01 0.00 0.01 -0.06 0.00 22 8 -0.02 0.00 0.02 -0.02 0.03 0.04 -0.02 -0.06 0.02 23 1 -0.45 -0.29 -0.37 -0.41 -0.25 -0.26 -0.38 -0.32 -0.26 10 11 12 A A A Frequencies -- 267.6511 290.4594 304.3648 Red. masses -- 1.3013 2.0214 2.3312 Frc consts -- 0.0549 0.1005 0.1272 IR Inten -- 4.1748 38.0525 3.3961 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 0.35 0.16 0.22 0.15 0.06 -0.02 0.15 0.06 2 6 0.00 0.03 0.04 0.01 -0.02 -0.01 -0.12 -0.02 0.02 3 1 -0.34 -0.08 0.40 -0.19 -0.07 0.16 -0.34 -0.04 0.17 4 1 -0.03 -0.17 -0.40 -0.01 -0.15 -0.27 -0.12 -0.22 -0.15 5 6 0.00 0.01 0.01 0.00 -0.03 -0.02 -0.02 0.01 -0.03 6 6 0.00 0.02 -0.03 -0.01 -0.02 -0.01 -0.01 -0.04 -0.02 7 1 -0.04 0.03 -0.03 0.04 0.02 0.00 0.03 -0.13 -0.02 8 6 -0.03 -0.01 -0.06 0.02 0.00 0.00 0.02 0.06 0.14 9 1 -0.04 0.01 -0.12 0.02 -0.01 0.02 0.07 0.00 0.36 10 1 -0.08 -0.06 -0.05 0.04 0.02 -0.01 0.13 0.28 0.09 11 6 0.01 -0.02 0.02 0.03 -0.05 0.01 -0.05 0.09 -0.01 12 1 -0.05 0.02 -0.06 0.08 -0.08 0.05 0.03 0.02 0.13 13 1 0.08 -0.16 0.04 0.04 -0.02 0.01 -0.18 0.34 -0.04 14 1 0.03 0.07 0.16 -0.02 -0.09 0.01 -0.06 -0.06 -0.26 15 6 -0.06 -0.03 0.00 0.15 0.05 0.01 0.08 0.02 -0.02 16 1 -0.22 0.05 0.05 0.02 0.24 -0.14 0.05 0.10 -0.10 17 1 0.05 0.02 0.02 0.40 0.17 0.10 0.22 0.07 -0.01 18 1 -0.09 -0.19 -0.10 0.15 -0.15 0.09 0.10 -0.08 0.06 19 8 0.02 -0.01 0.03 -0.05 0.01 -0.02 -0.09 0.03 -0.03 20 8 0.00 -0.04 0.03 0.02 0.05 -0.02 0.00 -0.02 -0.04 21 8 0.03 0.01 -0.04 -0.17 0.03 0.06 0.12 -0.10 -0.05 22 8 0.04 0.04 -0.01 -0.03 -0.07 -0.03 0.06 0.00 0.05 23 1 -0.07 -0.05 -0.07 0.43 0.31 0.22 -0.13 -0.17 -0.01 13 14 15 A A A Frequencies -- 335.8691 361.5050 387.8131 Red. masses -- 3.2685 2.7315 3.8903 Frc consts -- 0.2172 0.2103 0.3447 IR Inten -- 0.8780 3.5600 1.3821 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.14 -0.02 -0.24 0.35 0.21 -0.22 0.08 -0.06 2 6 -0.15 -0.10 -0.01 -0.05 0.09 0.21 -0.16 0.07 -0.05 3 1 -0.28 -0.01 -0.07 0.08 -0.05 0.36 -0.36 0.15 -0.07 4 1 -0.13 -0.26 -0.01 -0.02 0.09 0.39 -0.13 -0.18 -0.04 5 6 -0.03 -0.02 0.04 0.00 0.00 -0.06 0.04 0.15 -0.05 6 6 0.03 -0.01 -0.01 0.02 -0.01 -0.01 0.10 0.08 0.13 7 1 -0.03 0.01 -0.01 0.05 0.01 -0.01 0.22 0.14 0.13 8 6 0.17 0.02 -0.05 0.06 0.00 0.00 0.03 -0.06 0.00 9 1 0.18 0.00 0.02 0.07 -0.02 0.05 -0.02 0.00 -0.20 10 1 0.20 0.07 -0.06 0.07 0.04 0.00 0.02 -0.29 0.03 11 6 0.21 -0.12 -0.03 0.06 -0.02 -0.02 0.04 -0.02 -0.02 12 1 0.33 -0.19 -0.04 0.09 -0.04 -0.01 -0.01 0.02 -0.09 13 1 0.25 -0.17 -0.02 0.05 -0.01 -0.02 0.03 -0.09 -0.01 14 1 0.08 -0.17 0.06 0.03 -0.05 -0.03 0.09 0.04 0.02 15 6 -0.15 0.03 0.04 -0.07 0.17 -0.05 0.06 -0.08 -0.09 16 1 -0.05 -0.06 0.07 -0.01 0.22 -0.17 0.05 -0.19 0.07 17 1 -0.35 -0.03 0.07 -0.18 0.19 0.14 0.10 -0.14 -0.33 18 1 -0.15 0.24 -0.04 -0.07 0.34 -0.10 0.06 -0.20 -0.05 19 8 -0.16 0.05 0.02 0.09 -0.06 -0.07 0.00 0.14 0.00 20 8 0.03 0.08 0.02 -0.04 -0.11 -0.08 -0.06 -0.10 0.00 21 8 0.02 0.01 -0.02 -0.03 -0.02 0.04 0.08 0.07 0.16 22 8 0.04 0.04 0.00 -0.02 -0.06 0.00 -0.08 -0.16 -0.06 23 1 0.10 0.08 0.06 0.03 -0.01 0.01 -0.08 -0.13 -0.14 16 17 18 A A A Frequencies -- 448.6290 514.7211 549.7737 Red. masses -- 4.0735 3.0045 3.6627 Frc consts -- 0.4831 0.4690 0.6523 IR Inten -- 1.9504 5.6929 1.2685 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.17 -0.06 0.22 -0.05 -0.04 0.03 -0.09 0.06 2 6 -0.07 0.14 -0.05 0.01 0.08 -0.06 0.09 -0.17 0.06 3 1 -0.02 0.12 -0.05 0.08 0.08 -0.10 0.06 -0.19 0.11 4 1 -0.06 0.15 0.02 -0.04 0.28 -0.22 0.11 -0.25 0.11 5 6 -0.03 0.10 -0.07 -0.13 0.03 0.09 0.13 -0.09 -0.04 6 6 -0.08 -0.05 -0.15 -0.11 0.09 0.03 0.06 0.10 -0.11 7 1 -0.08 -0.04 -0.15 -0.24 0.19 0.03 0.11 0.29 -0.10 8 6 0.04 0.09 -0.02 0.01 0.16 -0.10 -0.07 0.21 -0.10 9 1 0.13 -0.02 0.30 0.04 0.12 0.03 -0.11 0.21 0.03 10 1 0.11 0.43 -0.07 0.06 0.24 -0.11 -0.12 0.37 -0.11 11 6 0.06 -0.01 0.00 0.07 -0.02 0.00 -0.08 0.04 0.02 12 1 0.17 -0.09 0.07 0.23 -0.13 0.00 0.04 -0.03 0.02 13 1 0.10 0.02 -0.01 0.20 -0.13 0.01 -0.01 -0.02 0.03 14 1 -0.08 -0.10 0.03 -0.16 -0.08 0.19 -0.24 -0.01 0.13 15 6 -0.01 -0.08 -0.11 0.02 -0.01 0.16 -0.03 0.02 -0.08 16 1 -0.05 -0.21 0.10 0.12 0.01 0.04 -0.11 0.05 -0.04 17 1 -0.03 -0.16 -0.35 0.16 0.02 0.09 -0.19 0.02 0.11 18 1 -0.03 -0.17 -0.14 0.07 -0.05 0.39 -0.08 0.13 -0.33 19 8 0.16 0.04 0.13 0.01 -0.07 -0.08 -0.08 0.02 0.04 20 8 0.05 0.07 0.15 -0.02 -0.05 -0.09 0.01 0.04 0.04 21 8 -0.13 -0.15 -0.03 0.09 -0.04 0.04 0.08 -0.01 0.10 22 8 -0.01 -0.10 0.07 -0.03 -0.10 0.02 -0.05 -0.16 0.01 23 1 0.00 -0.08 0.05 -0.09 -0.14 -0.04 -0.03 -0.12 -0.03 19 20 21 A A A Frequencies -- 610.4861 776.1168 791.9010 Red. masses -- 4.0533 1.7482 2.1752 Frc consts -- 0.8901 0.6204 0.8037 IR Inten -- 4.9945 2.4324 2.0320 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.31 -0.02 -0.05 0.07 -0.03 -0.11 0.13 -0.05 2 6 0.04 -0.07 0.03 -0.03 0.07 -0.03 -0.04 0.11 -0.04 3 1 -0.29 0.19 -0.20 -0.05 0.08 -0.04 -0.12 0.16 -0.06 4 1 0.08 -0.43 -0.01 -0.03 0.05 -0.02 -0.03 0.03 0.00 5 6 0.19 0.12 0.12 0.04 0.02 0.01 0.08 0.04 0.01 6 6 0.00 -0.05 -0.08 0.06 -0.01 -0.10 0.12 0.00 -0.09 7 1 -0.12 -0.08 -0.09 0.11 0.17 -0.09 0.22 -0.08 -0.09 8 6 -0.02 0.00 -0.02 -0.03 -0.11 -0.04 0.03 0.07 0.05 9 1 -0.01 -0.02 0.12 -0.11 -0.12 0.50 0.05 0.12 -0.42 10 1 -0.01 0.17 -0.04 0.21 0.38 -0.13 -0.31 -0.24 0.12 11 6 -0.02 0.01 0.01 -0.02 -0.03 0.00 -0.02 0.02 0.03 12 1 -0.04 0.02 0.05 -0.32 0.14 0.26 0.16 -0.06 -0.24 13 1 0.01 0.03 0.00 0.24 0.16 -0.07 -0.38 -0.05 0.08 14 1 -0.02 0.01 0.01 0.18 0.11 -0.01 -0.04 -0.08 -0.13 15 6 -0.02 0.00 0.18 0.00 0.00 0.08 0.01 0.00 0.11 16 1 -0.14 -0.04 0.37 -0.06 -0.04 0.19 -0.11 -0.06 0.31 17 1 -0.14 -0.03 0.21 -0.07 -0.03 0.07 -0.09 -0.05 0.08 18 1 -0.08 0.02 -0.08 -0.03 -0.01 -0.03 -0.04 -0.04 -0.09 19 8 0.10 0.22 -0.09 -0.04 -0.09 -0.01 -0.06 -0.14 -0.01 20 8 -0.07 -0.13 -0.11 0.01 0.02 -0.01 0.01 0.03 -0.01 21 8 -0.12 -0.06 -0.05 0.03 0.06 0.06 -0.03 -0.02 -0.02 22 8 0.01 -0.01 0.04 -0.01 0.00 -0.03 0.00 -0.03 0.03 23 1 0.03 0.01 0.04 0.01 0.02 -0.03 0.01 -0.01 0.02 22 23 24 A A A Frequencies -- 847.4385 938.2287 953.9504 Red. masses -- 2.8743 1.8382 1.4116 Frc consts -- 1.2162 0.9534 0.7569 IR Inten -- 3.4599 4.8404 2.0875 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.14 0.01 0.21 -0.19 0.07 0.16 -0.37 0.02 2 6 0.07 0.00 0.05 0.02 -0.09 0.05 -0.03 0.09 0.07 3 1 -0.22 0.20 -0.09 0.12 -0.09 0.02 -0.20 0.38 -0.29 4 1 0.12 -0.33 0.09 -0.01 0.07 -0.07 -0.06 0.05 -0.22 5 6 0.11 0.16 0.11 -0.05 0.08 0.04 0.02 -0.05 0.06 6 6 -0.12 -0.02 0.13 -0.05 0.08 -0.11 -0.02 -0.01 -0.02 7 1 -0.28 -0.09 0.12 -0.10 0.22 -0.11 -0.07 0.06 -0.02 8 6 -0.01 0.01 -0.03 -0.04 -0.05 0.07 0.00 -0.01 0.00 9 1 0.02 -0.02 0.06 -0.01 -0.07 0.03 0.05 -0.04 0.01 10 1 0.16 -0.02 -0.04 -0.32 0.08 0.08 -0.10 0.05 0.01 11 6 0.00 0.01 -0.02 0.12 -0.05 0.03 0.01 0.00 0.02 12 1 0.06 -0.04 0.07 -0.01 0.06 -0.20 0.03 0.00 -0.07 13 1 0.20 -0.06 -0.03 -0.31 0.11 0.04 -0.11 0.01 0.03 14 1 -0.14 0.00 0.16 0.45 -0.04 -0.39 0.05 -0.02 -0.08 15 6 0.05 0.08 -0.14 0.00 0.05 -0.03 0.03 -0.08 -0.08 16 1 -0.05 -0.10 0.21 0.00 -0.06 0.12 -0.01 0.17 -0.38 17 1 0.00 -0.03 -0.45 0.04 -0.01 -0.28 -0.08 0.04 0.38 18 1 0.00 -0.07 -0.32 0.00 -0.09 0.01 0.02 0.23 -0.23 19 8 -0.08 -0.17 -0.03 0.00 -0.01 -0.01 0.01 -0.01 0.00 20 8 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 21 8 -0.01 -0.01 -0.02 0.01 0.02 0.01 0.01 0.01 0.02 22 8 0.01 0.01 0.00 -0.01 -0.03 0.01 0.00 0.01 -0.01 23 1 -0.01 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 -0.01 25 26 27 A A A Frequencies -- 961.6266 1009.6920 1022.5253 Red. masses -- 2.5147 2.1601 1.2982 Frc consts -- 1.3701 1.2975 0.7997 IR Inten -- 26.6835 7.4167 0.6426 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.12 0.03 0.29 -0.38 0.10 -0.28 0.09 -0.08 2 6 -0.02 0.01 0.03 -0.02 -0.04 0.10 0.10 0.04 -0.02 3 1 0.00 0.06 -0.06 0.03 0.08 -0.11 -0.28 0.17 -0.02 4 1 -0.05 0.11 -0.09 -0.07 0.14 -0.18 0.18 -0.45 0.19 5 6 0.00 0.00 0.03 -0.08 0.07 0.06 0.00 0.00 0.00 6 6 0.11 0.16 0.06 0.14 -0.05 -0.08 0.01 -0.01 -0.01 7 1 0.09 -0.10 0.06 0.18 -0.03 -0.08 -0.11 0.05 -0.02 8 6 -0.01 0.03 0.03 0.12 -0.02 -0.06 0.00 0.01 -0.02 9 1 -0.44 0.32 -0.02 0.20 -0.07 -0.06 -0.03 0.02 0.00 10 1 0.20 -0.15 0.03 0.18 -0.03 -0.07 -0.10 0.09 -0.02 11 6 0.01 -0.07 -0.04 -0.13 0.04 0.05 0.01 -0.02 0.02 12 1 -0.33 0.13 0.23 -0.05 -0.02 0.08 -0.05 0.03 -0.04 13 1 0.31 0.14 -0.11 -0.09 -0.05 0.06 -0.12 0.05 0.02 14 1 0.29 0.14 -0.01 -0.28 0.00 0.16 0.12 0.00 -0.10 15 6 -0.01 -0.02 -0.03 -0.08 0.06 -0.05 -0.10 -0.03 0.00 16 1 0.03 0.04 -0.15 0.12 -0.06 -0.09 0.18 0.02 -0.32 17 1 0.02 0.02 0.06 0.18 0.03 -0.38 0.20 0.06 -0.05 18 1 0.01 0.05 0.03 0.00 -0.11 0.33 0.02 -0.03 0.48 19 8 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 -0.02 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 8 -0.06 0.00 -0.18 -0.01 0.01 0.01 0.01 0.03 -0.01 22 8 0.00 -0.10 0.12 0.00 0.00 0.00 0.00 -0.02 0.02 23 1 0.03 -0.04 0.06 0.01 0.01 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1040.6100 1083.2314 1127.8394 Red. masses -- 4.1075 2.4183 2.3022 Frc consts -- 2.6206 1.6719 1.7254 IR Inten -- 1.2536 6.2159 12.0648 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.17 -0.02 -0.10 0.20 -0.04 -0.02 -0.05 -0.01 2 6 -0.02 0.00 -0.04 -0.01 0.01 -0.05 0.05 -0.01 0.01 3 1 0.08 -0.11 0.07 0.03 -0.09 0.08 -0.06 0.04 -0.01 4 1 -0.01 0.06 0.04 0.01 0.03 0.07 0.07 -0.15 0.04 5 6 0.03 -0.02 0.00 0.03 -0.03 0.03 0.00 0.06 -0.06 6 6 -0.11 -0.05 -0.03 -0.03 0.14 0.06 -0.01 0.22 -0.05 7 1 -0.29 0.03 -0.03 -0.33 0.39 0.04 0.22 0.34 -0.04 8 6 0.06 -0.11 -0.03 0.19 -0.03 -0.09 -0.02 -0.14 0.10 9 1 0.47 -0.38 0.08 0.21 -0.04 -0.05 0.24 -0.31 0.15 10 1 0.08 0.01 -0.05 0.20 -0.02 -0.09 0.22 -0.17 0.07 11 6 -0.06 0.05 0.05 -0.11 -0.05 0.14 0.00 0.09 -0.05 12 1 0.14 -0.07 -0.08 -0.34 0.10 0.03 0.34 -0.13 -0.03 13 1 -0.19 -0.11 0.09 -0.41 0.15 0.13 0.14 -0.21 0.00 14 1 -0.27 -0.08 0.07 0.19 0.01 -0.15 -0.34 -0.05 0.17 15 6 0.03 -0.02 0.01 0.03 -0.01 -0.01 -0.02 -0.05 0.03 16 1 -0.06 0.03 0.04 -0.04 0.02 0.02 0.00 0.05 -0.11 17 1 -0.08 -0.02 0.13 -0.05 -0.01 0.06 0.01 0.02 0.20 18 1 -0.01 0.05 -0.19 0.00 0.05 -0.16 0.00 0.08 0.10 19 8 0.00 0.02 0.00 -0.01 0.01 0.00 -0.02 -0.03 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 21 8 0.07 0.28 -0.16 -0.03 -0.10 -0.01 -0.03 -0.07 -0.02 22 8 -0.02 -0.16 0.19 0.01 0.03 -0.03 0.00 0.01 -0.01 23 1 0.10 0.05 -0.06 -0.03 -0.05 0.05 -0.02 -0.04 0.03 31 32 33 A A A Frequencies -- 1155.4642 1178.9610 1238.5221 Red. masses -- 2.1374 2.2781 2.3881 Frc consts -- 1.6813 1.8656 2.1583 IR Inten -- 29.8850 4.4438 3.3984 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.26 0.02 0.04 0.18 0.01 0.08 -0.17 0.02 2 6 -0.08 -0.04 -0.06 -0.02 -0.06 -0.05 0.05 -0.04 0.03 3 1 0.24 -0.26 0.12 0.18 -0.24 0.14 0.04 -0.07 0.06 4 1 -0.11 0.32 0.04 0.00 0.07 0.11 0.07 -0.20 0.06 5 6 0.13 0.08 0.11 0.05 0.17 0.06 -0.12 0.19 -0.12 6 6 0.12 -0.01 0.08 -0.09 -0.03 -0.13 -0.01 -0.04 0.09 7 1 -0.16 0.03 0.07 -0.16 -0.20 -0.14 0.52 -0.26 0.11 8 6 -0.09 -0.05 -0.06 0.08 0.05 0.09 -0.01 0.02 -0.12 9 1 -0.09 -0.08 0.20 0.05 0.11 -0.24 -0.04 0.01 0.09 10 1 -0.16 0.34 -0.10 0.08 -0.31 0.13 0.13 0.14 -0.16 11 6 0.05 0.06 0.02 -0.04 -0.05 -0.04 0.02 -0.01 0.08 12 1 0.24 -0.05 -0.19 -0.21 0.03 0.20 -0.03 0.05 -0.14 13 1 -0.17 -0.08 0.07 0.23 0.06 -0.09 -0.26 0.05 0.09 14 1 -0.09 -0.09 -0.07 0.06 0.10 0.11 0.09 -0.07 -0.15 15 6 -0.05 -0.05 -0.05 -0.03 -0.09 -0.01 0.05 -0.07 0.04 16 1 0.10 0.04 -0.31 0.02 0.12 -0.34 -0.16 0.11 0.01 17 1 0.14 0.07 0.07 0.07 0.05 0.29 -0.12 -0.02 0.35 18 1 0.02 0.09 0.17 0.02 0.20 0.07 0.03 0.18 -0.10 19 8 -0.02 -0.01 -0.03 -0.01 -0.02 -0.05 0.00 -0.03 -0.06 20 8 0.00 0.00 0.02 0.00 0.00 0.05 0.01 0.01 0.07 21 8 -0.04 -0.03 -0.03 0.03 0.02 0.07 0.00 0.00 -0.02 22 8 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 23 1 -0.01 -0.03 0.06 0.00 0.04 -0.08 0.00 0.01 -0.01 34 35 36 A A A Frequencies -- 1269.6840 1291.0440 1314.2455 Red. masses -- 5.5558 3.4675 1.2511 Frc consts -- 5.2770 3.4052 1.2731 IR Inten -- 3.4949 11.6211 0.4816 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.13 -0.07 0.28 -0.15 0.09 -0.04 0.04 -0.01 2 6 0.07 -0.03 -0.07 -0.08 0.00 0.06 0.00 0.01 -0.01 3 1 -0.06 -0.18 0.23 0.22 0.04 -0.16 -0.03 0.02 -0.01 4 1 0.13 -0.21 0.27 -0.11 0.11 -0.19 0.00 0.01 0.00 5 6 -0.21 0.13 0.15 0.23 0.04 -0.19 0.00 -0.04 0.03 6 6 0.11 -0.02 -0.04 -0.15 0.03 0.04 -0.02 0.04 -0.07 7 1 -0.02 -0.08 -0.05 0.20 -0.30 0.05 -0.15 -0.37 -0.08 8 6 0.00 -0.03 0.00 -0.02 0.04 -0.05 -0.02 -0.04 -0.02 9 1 -0.18 0.09 0.01 0.17 -0.09 0.01 -0.44 0.21 0.11 10 1 0.03 0.05 -0.01 0.23 -0.10 -0.06 0.58 -0.26 -0.07 11 6 0.00 0.03 0.00 0.01 -0.03 0.05 0.03 0.05 0.06 12 1 0.08 -0.02 -0.03 -0.08 0.04 -0.07 0.16 0.00 -0.17 13 1 -0.02 -0.05 0.02 -0.09 0.08 0.03 -0.18 -0.07 0.11 14 1 -0.08 -0.02 0.01 0.14 -0.02 -0.11 -0.05 -0.10 -0.12 15 6 0.07 -0.08 -0.05 -0.10 -0.02 0.04 0.00 0.01 0.00 16 1 -0.15 0.20 -0.21 0.15 -0.12 -0.05 0.03 -0.03 0.01 17 1 -0.13 -0.07 0.16 0.21 0.10 0.07 0.02 0.00 -0.05 18 1 0.02 0.21 -0.36 -0.01 0.00 0.38 -0.02 -0.02 -0.04 19 8 0.01 -0.01 0.33 -0.02 -0.03 0.18 0.00 0.01 -0.02 20 8 0.00 0.00 -0.33 0.00 0.02 -0.15 0.00 0.00 0.02 21 8 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.01 0.04 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.05 -0.07 0.02 0.05 -0.07 37 38 39 A A A Frequencies -- 1347.4146 1369.5641 1397.6806 Red. masses -- 1.4096 1.2549 1.2147 Frc consts -- 1.5078 1.3868 1.3981 IR Inten -- 2.0878 2.1064 24.9256 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.13 -0.03 0.02 0.05 0.00 0.09 -0.16 -0.04 2 6 0.01 0.00 -0.03 -0.01 0.00 -0.02 -0.03 0.06 -0.02 3 1 -0.11 0.01 0.03 0.02 -0.02 0.01 0.19 -0.13 0.14 4 1 0.01 0.09 0.08 -0.01 0.02 0.03 0.02 -0.27 0.05 5 6 0.00 -0.05 0.12 0.03 0.00 0.06 0.00 -0.03 0.04 6 6 -0.02 0.06 -0.02 -0.08 -0.09 0.00 -0.01 0.05 0.01 7 1 0.50 -0.36 0.01 0.55 0.66 0.03 0.13 -0.20 0.01 8 6 -0.09 0.05 -0.02 0.01 0.01 0.00 0.04 -0.03 -0.01 9 1 0.50 -0.32 -0.02 -0.23 0.16 0.02 -0.03 0.01 0.01 10 1 0.16 -0.05 -0.04 0.18 -0.17 0.01 -0.22 0.16 0.00 11 6 -0.01 -0.04 0.02 0.02 0.01 0.01 -0.01 0.01 -0.01 12 1 -0.05 0.00 -0.07 0.00 0.02 -0.02 0.00 0.00 0.05 13 1 0.07 0.09 -0.02 -0.07 -0.02 0.03 0.01 -0.04 0.00 14 1 0.17 0.02 -0.10 -0.04 -0.03 0.00 -0.04 0.00 0.02 15 6 -0.01 0.01 0.00 -0.02 0.00 0.01 0.00 0.01 -0.01 16 1 0.08 0.04 -0.13 0.09 0.02 -0.13 0.01 -0.02 0.01 17 1 0.06 -0.02 -0.18 0.07 -0.01 -0.12 -0.01 0.01 -0.01 18 1 -0.04 0.00 -0.15 -0.04 0.00 -0.10 0.00 -0.04 0.01 19 8 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 20 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 -0.01 -0.04 0.02 -0.04 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 0.04 23 1 -0.01 -0.03 0.04 0.03 0.09 -0.11 0.15 0.49 -0.64 40 41 42 A A A Frequencies -- 1406.6880 1416.6032 1424.1178 Red. masses -- 1.3173 1.3295 1.2990 Frc consts -- 1.5358 1.5720 1.5522 IR Inten -- 18.8405 41.5843 3.1106 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.33 0.06 -0.15 0.24 0.05 0.02 0.00 0.00 2 6 0.04 -0.08 0.03 0.03 -0.06 0.04 0.00 0.00 0.00 3 1 -0.25 0.21 -0.25 -0.11 0.15 -0.21 0.00 0.00 -0.01 4 1 -0.03 0.35 -0.10 -0.03 0.19 -0.15 0.00 0.00 0.02 5 6 0.01 0.01 -0.02 -0.02 0.03 -0.04 0.01 0.00 0.00 6 6 -0.05 0.04 0.01 0.07 -0.04 0.02 -0.03 0.00 0.00 7 1 0.15 -0.24 0.02 -0.29 0.23 0.00 0.10 -0.04 0.01 8 6 0.07 -0.05 -0.01 -0.07 0.05 0.01 0.06 -0.03 -0.01 9 1 -0.18 0.10 0.00 0.19 -0.11 -0.02 -0.17 0.11 -0.02 10 1 -0.31 0.22 0.00 0.23 -0.15 -0.01 -0.16 0.13 0.00 11 6 0.02 0.01 -0.03 -0.03 -0.02 0.03 -0.13 0.03 0.05 12 1 -0.09 0.06 0.14 0.10 -0.07 -0.15 0.42 -0.28 -0.22 13 1 -0.13 -0.08 0.01 0.16 0.10 -0.02 0.53 -0.07 -0.01 14 1 -0.15 -0.04 0.10 0.16 0.05 -0.09 0.36 0.14 -0.34 15 6 -0.01 -0.01 0.06 0.01 -0.01 0.02 0.00 0.00 0.02 16 1 0.09 0.12 -0.22 -0.06 0.06 -0.01 0.04 0.03 -0.07 17 1 0.03 -0.08 -0.21 -0.03 -0.03 -0.01 0.00 -0.02 -0.06 18 1 -0.06 0.01 -0.19 0.01 0.05 -0.01 -0.02 -0.02 -0.05 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 0.01 0.00 0.01 0.01 -0.03 -0.01 0.00 0.01 0.00 22 8 -0.01 0.00 0.01 -0.02 0.01 0.03 0.00 0.00 0.00 23 1 0.02 0.07 -0.10 0.12 0.36 -0.47 -0.02 -0.08 0.10 43 44 45 A A A Frequencies -- 1428.8851 1486.7968 1490.3687 Red. masses -- 1.3080 1.0630 1.0540 Frc consts -- 1.5735 1.3845 1.3794 IR Inten -- 15.1498 3.5411 0.2954 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.20 -0.02 0.25 0.09 0.05 -0.26 -0.27 -0.10 2 6 -0.03 0.04 0.00 -0.02 -0.01 -0.01 0.04 0.00 0.00 3 1 0.21 -0.11 0.09 -0.05 0.06 -0.09 -0.21 -0.11 0.29 4 1 0.01 -0.24 -0.04 0.02 -0.01 0.24 -0.02 0.24 -0.13 5 6 0.00 0.01 -0.05 0.00 0.01 0.00 -0.01 0.03 -0.01 6 6 0.04 -0.01 0.01 0.01 0.01 -0.01 0.01 0.00 0.00 7 1 -0.26 0.03 -0.01 -0.01 -0.03 -0.01 -0.04 0.00 0.00 8 6 -0.03 0.01 0.01 0.02 0.03 -0.04 0.01 0.01 -0.01 9 1 0.06 -0.04 -0.02 -0.01 -0.05 0.54 0.00 -0.01 0.17 10 1 0.07 -0.02 0.00 -0.27 -0.45 0.07 -0.11 -0.13 0.02 11 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 -0.01 0.01 0.00 0.01 0.00 -0.12 0.03 -0.02 -0.05 13 1 -0.03 0.03 0.00 0.02 0.14 -0.03 0.01 0.08 -0.02 14 1 0.00 0.00 0.03 -0.04 0.02 0.08 0.00 0.03 0.06 15 6 -0.01 -0.01 0.14 0.02 0.02 0.00 -0.03 0.02 0.00 16 1 0.19 0.25 -0.44 0.04 0.09 -0.14 0.42 -0.32 0.02 17 1 0.04 -0.17 -0.43 -0.31 -0.09 0.03 0.20 0.18 0.27 18 1 -0.14 -0.01 -0.44 0.00 -0.29 0.08 -0.11 -0.17 -0.30 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 -0.04 0.06 0.00 0.00 0.00 0.02 0.04 -0.03 46 47 48 A A A Frequencies -- 1496.8162 1505.8767 1509.4337 Red. masses -- 1.0565 1.0431 1.0589 Frc consts -- 1.3946 1.3937 1.4215 IR Inten -- 0.4639 8.8983 8.4099 Atom AN X Y Z X Y Z X Y Z 1 1 0.38 0.01 0.06 0.06 0.04 0.02 -0.03 0.38 0.08 2 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.02 -0.01 0.03 3 1 -0.23 0.08 -0.03 0.01 0.02 -0.05 0.43 0.09 -0.38 4 1 0.04 0.10 0.44 0.01 -0.03 0.05 0.00 -0.38 -0.22 5 6 -0.01 0.01 -0.02 0.00 -0.01 0.00 -0.04 0.01 0.03 6 6 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 -0.05 0.04 0.00 0.04 -0.02 0.00 0.03 -0.02 0.00 8 6 -0.02 -0.02 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 9 1 0.03 0.02 -0.35 -0.08 0.03 -0.08 0.02 -0.01 0.01 10 1 0.21 0.27 -0.05 0.07 0.10 -0.03 -0.01 -0.01 0.00 11 6 0.00 0.00 0.00 -0.01 -0.04 -0.02 0.00 0.00 -0.01 12 1 -0.02 0.00 0.08 0.32 -0.22 -0.09 0.01 -0.02 0.10 13 1 -0.02 -0.09 0.02 -0.28 0.51 -0.09 -0.04 -0.08 0.02 14 1 0.03 -0.01 -0.05 0.15 0.38 0.52 0.04 0.02 -0.03 15 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 16 1 0.26 -0.09 -0.11 -0.01 -0.02 0.03 0.29 -0.22 0.02 17 1 -0.20 0.01 0.18 0.05 0.01 -0.01 0.06 0.11 0.24 18 1 -0.05 -0.38 -0.08 0.00 0.05 -0.01 -0.06 -0.19 -0.19 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.03 -0.04 0.00 -0.01 0.01 -0.03 -0.05 0.05 49 50 51 A A A Frequencies -- 1513.3681 1518.5089 3053.1974 Red. masses -- 1.0541 1.0572 1.0363 Frc consts -- 1.4224 1.4363 5.6916 IR Inten -- 6.1549 9.7055 25.4443 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.06 -0.01 0.37 0.09 0.07 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 3 1 -0.06 -0.01 0.06 -0.11 0.10 -0.12 0.00 0.01 0.01 4 1 0.00 0.06 0.03 0.04 -0.03 0.38 -0.01 0.00 0.00 5 6 0.00 0.00 -0.01 -0.03 -0.02 -0.02 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 8 6 -0.02 0.03 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 9 1 0.04 -0.03 0.14 0.00 -0.01 0.13 0.00 0.00 0.00 10 1 0.01 -0.14 -0.01 -0.10 -0.10 0.03 0.00 -0.01 -0.04 11 6 -0.01 0.02 -0.04 0.00 0.00 0.00 0.04 -0.01 -0.03 12 1 0.23 -0.20 0.61 -0.03 0.02 -0.01 -0.27 -0.44 -0.06 13 1 -0.32 -0.40 0.10 0.05 -0.03 0.00 0.08 0.13 0.65 14 1 0.35 0.25 -0.06 -0.02 -0.04 -0.04 -0.27 0.39 -0.22 15 6 0.00 0.00 0.00 -0.03 -0.03 0.01 0.00 0.00 0.00 16 1 -0.04 0.03 0.00 0.00 -0.17 0.20 0.00 0.00 0.00 17 1 -0.01 -0.02 -0.03 0.52 0.15 -0.07 0.00 0.00 0.00 18 1 0.01 0.03 0.03 -0.03 0.44 -0.22 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.02 -0.02 0.00 0.01 -0.03 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3060.1835 3061.3843 3066.3666 Red. masses -- 1.0598 1.0366 1.0369 Frc consts -- 5.8475 5.7241 5.7443 IR Inten -- 9.4884 12.3613 16.5941 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 -0.05 -0.09 -0.06 0.44 -0.03 -0.02 0.15 2 6 0.00 0.00 0.00 -0.02 0.04 0.00 -0.01 0.01 0.00 3 1 0.02 0.06 0.04 -0.18 -0.48 -0.32 -0.06 -0.15 -0.10 4 1 -0.06 -0.01 0.01 0.55 0.08 -0.08 0.17 0.02 -0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 0.02 8 6 0.01 0.03 -0.06 0.00 0.01 -0.01 0.00 -0.01 0.01 9 1 -0.28 -0.45 -0.08 -0.05 -0.09 -0.02 0.07 0.11 0.02 10 1 0.10 0.11 0.76 0.02 0.02 0.13 -0.02 -0.02 -0.15 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 14 1 -0.05 0.07 -0.04 -0.01 0.02 -0.01 0.01 -0.02 0.01 15 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.05 16 1 -0.07 -0.10 -0.07 0.08 0.11 0.08 -0.28 -0.38 -0.27 17 1 -0.05 0.14 -0.04 0.04 -0.12 0.03 -0.16 0.44 -0.14 18 1 0.14 -0.01 -0.03 -0.16 0.01 0.03 0.56 -0.05 -0.12 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3093.6425 3105.6055 3127.1456 Red. masses -- 1.0869 1.0990 1.1021 Frc consts -- 6.1287 6.2449 6.3501 IR Inten -- 1.1787 3.9102 30.9075 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 4 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 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 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.01 7 1 -0.04 0.00 0.89 -0.02 0.00 0.43 0.00 0.00 0.09 8 6 0.02 0.03 0.02 -0.03 -0.05 -0.04 -0.01 -0.02 -0.02 9 1 -0.22 -0.34 -0.05 0.34 0.54 0.07 0.10 0.17 0.02 10 1 -0.01 -0.02 -0.15 0.06 0.05 0.47 0.03 0.03 0.26 11 6 0.00 -0.01 0.00 0.02 0.02 0.03 -0.04 0.02 -0.07 12 1 0.05 0.09 0.01 -0.14 -0.23 -0.02 0.07 0.13 0.00 13 1 0.00 0.01 0.05 -0.03 -0.05 -0.26 0.07 0.13 0.63 14 1 -0.01 0.01 -0.01 -0.06 0.10 -0.04 0.34 -0.50 0.26 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 18 1 0.01 0.00 0.00 -0.03 0.00 0.01 -0.03 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 -- 3133.6611 3136.9562 3144.0953 Red. masses -- 1.1018 1.1026 1.1027 Frc consts -- 6.3747 6.3926 6.4224 IR Inten -- 10.2302 21.4560 19.4713 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.02 0.05 0.00 0.00 0.00 -0.01 -0.01 0.04 2 6 -0.07 -0.05 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 1 0.19 0.54 0.36 0.01 0.02 0.01 0.04 0.12 0.08 4 1 0.68 0.08 -0.10 0.03 0.00 0.00 0.13 0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 8 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.13 0.20 0.03 0.01 0.02 0.00 10 1 0.00 0.00 0.00 0.01 0.01 0.11 0.00 0.00 0.03 11 6 0.00 0.00 0.00 -0.01 -0.09 -0.01 0.00 0.00 0.00 12 1 -0.02 -0.03 0.00 0.42 0.66 0.08 0.01 0.02 0.00 13 1 0.00 0.00 -0.01 0.02 0.02 0.21 0.00 0.00 0.02 14 1 0.01 -0.02 0.01 -0.27 0.37 -0.21 0.00 0.00 0.00 15 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.09 -0.01 -0.02 16 1 -0.07 -0.10 -0.07 -0.01 -0.02 -0.01 0.27 0.40 0.29 17 1 0.00 0.02 0.00 0.00 0.01 0.00 0.07 -0.24 0.07 18 1 -0.14 0.01 0.03 -0.03 0.00 0.01 0.72 -0.07 -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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3152.2122 3158.9641 3827.7909 Red. masses -- 1.1024 1.1031 1.0684 Frc consts -- 6.4536 6.4857 9.2229 IR Inten -- 10.2696 7.3806 25.6115 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.15 -0.14 0.85 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.04 0.00 -0.09 0.00 0.00 0.00 3 1 0.01 0.03 0.02 0.10 0.24 0.15 0.00 0.00 0.00 4 1 0.03 0.00 -0.01 -0.37 -0.05 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.29 0.38 0.29 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 -0.26 0.72 -0.24 -0.01 0.02 -0.01 0.00 0.00 0.00 18 1 -0.15 0.00 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.69 0.66 0.28 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1211.300021674.176382051.47417 X 0.98640 -0.16164 -0.02984 Y 0.16063 0.98645 -0.03351 Z 0.03485 0.02826 0.99899 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07150 0.05174 0.04222 Rotational constants (GHZ): 1.48992 1.07799 0.87973 Zero-point vibrational energy 508241.2 (Joules/Mol) 121.47256 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.08 120.40 141.24 182.90 271.17 (Kelvin) 288.35 322.86 338.43 355.25 385.09 417.91 437.91 483.24 520.12 557.98 645.48 740.57 791.00 878.35 1116.66 1139.37 1219.27 1349.90 1372.52 1383.56 1452.72 1471.18 1497.20 1558.53 1622.71 1662.45 1696.26 1781.95 1826.79 1857.52 1890.90 1938.63 1970.49 2010.95 2023.91 2038.17 2048.99 2055.84 2139.17 2144.31 2153.58 2166.62 2171.74 2177.40 2184.79 4392.86 4402.92 4404.64 4411.81 4451.06 4468.27 4499.26 4508.63 4513.37 4523.65 4535.32 4545.04 5507.33 Zero-point correction= 0.193579 (Hartree/Particle) Thermal correction to Energy= 0.205941 Thermal correction to Enthalpy= 0.206885 Thermal correction to Gibbs Free Energy= 0.155253 Sum of electronic and zero-point Energies= -536.987761 Sum of electronic and thermal Energies= -536.975399 Sum of electronic and thermal Enthalpies= -536.974455 Sum of electronic and thermal Free Energies= -537.026087 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.230 44.497 108.669 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.810 Vibrational 127.452 38.535 36.573 Vibration 1 0.597 1.973 4.417 Vibration 2 0.601 1.960 3.803 Vibration 3 0.604 1.950 3.490 Vibration 4 0.611 1.926 2.989 Vibration 5 0.633 1.856 2.243 Vibration 6 0.638 1.839 2.129 Vibration 7 0.649 1.804 1.923 Vibration 8 0.655 1.787 1.839 Vibration 9 0.661 1.768 1.753 Vibration 10 0.673 1.733 1.611 Vibration 11 0.686 1.691 1.471 Vibration 12 0.695 1.665 1.393 Vibration 13 0.717 1.604 1.232 Vibration 14 0.736 1.552 1.116 Vibration 15 0.756 1.496 1.009 Vibration 16 0.808 1.364 0.800 Vibration 17 0.870 1.217 0.622 Vibration 18 0.905 1.140 0.545 Vibration 19 0.970 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.387911D-71 -71.411268 -164.430521 Total V=0 0.425236D+18 17.628631 40.591422 Vib (Bot) 0.371284D-85 -85.430294 -196.710522 Vib (Bot) 1 0.337259D+01 0.527964 1.215682 Vib (Bot) 2 0.245960D+01 0.390865 0.900000 Vib (Bot) 3 0.209134D+01 0.320424 0.737804 Vib (Bot) 4 0.160487D+01 0.205440 0.473044 Vib (Bot) 5 0.106250D+01 0.026328 0.060623 Vib (Bot) 6 0.994749D+00 -0.002287 -0.005265 Vib (Bot) 7 0.879846D+00 -0.055594 -0.128009 Vib (Bot) 8 0.835398D+00 -0.078107 -0.179847 Vib (Bot) 9 0.791597D+00 -0.101496 -0.233703 Vib (Bot) 10 0.722927D+00 -0.140906 -0.324447 Vib (Bot) 11 0.658217D+00 -0.181631 -0.418220 Vib (Bot) 12 0.623288D+00 -0.205311 -0.472746 Vib (Bot) 13 0.554287D+00 -0.256266 -0.590073 Vib (Bot) 14 0.506512D+00 -0.295410 -0.680207 Vib (Bot) 15 0.463655D+00 -0.333805 -0.768614 Vib (Bot) 16 0.382672D+00 -0.417173 -0.960576 Vib (Bot) 17 0.315110D+00 -0.501538 -1.154834 Vib (Bot) 18 0.285511D+00 -0.544377 -1.253474 Vib (Bot) 19 0.241950D+00 -0.616274 -1.419024 Vib (V=0) 0.407009D+04 3.609604 8.311421 Vib (V=0) 1 0.390945D+01 0.592116 1.363398 Vib (V=0) 2 0.300991D+01 0.478554 1.101910 Vib (V=0) 3 0.265028D+01 0.423291 0.974665 Vib (V=0) 4 0.218096D+01 0.338647 0.779763 Vib (V=0) 5 0.167427D+01 0.223825 0.515375 Vib (V=0) 6 0.161334D+01 0.207726 0.478306 Vib (V=0) 7 0.151199D+01 0.179550 0.413428 Vib (V=0) 8 0.147360D+01 0.168378 0.387706 Vib (V=0) 9 0.143628D+01 0.157240 0.362058 Vib (V=0) 10 0.137899D+01 0.139561 0.321351 Vib (V=0) 11 0.132659D+01 0.122737 0.282611 Vib (V=0) 12 0.129905D+01 0.113627 0.261637 Vib (V=0) 13 0.124648D+01 0.095686 0.220324 Vib (V=0) 14 0.121173D+01 0.083405 0.192046 Vib (V=0) 15 0.118189D+01 0.072578 0.167116 Vib (V=0) 16 0.112963D+01 0.052938 0.121893 Vib (V=0) 17 0.109101D+01 0.037829 0.087105 Vib (V=0) 18 0.107577D+01 0.031721 0.073041 Vib (V=0) 19 0.105546D+01 0.023443 0.053980 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.730140D+06 5.863406 13.500991 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004066 -0.000006204 -0.000006543 2 6 -0.000004547 0.000003379 0.000015545 3 1 -0.000006890 0.000004162 -0.000003669 4 1 0.000009057 -0.000001184 0.000004800 5 6 -0.000017091 -0.000022166 -0.000008663 6 6 -0.000007207 -0.000007119 -0.000011159 7 1 0.000004904 0.000006328 -0.000000163 8 6 0.000002412 -0.000000385 0.000003869 9 1 -0.000000583 -0.000001751 0.000001403 10 1 0.000002150 0.000000997 0.000004140 11 6 -0.000001456 0.000003817 0.000002244 12 1 -0.000000945 0.000001354 -0.000001011 13 1 -0.000000289 0.000000441 -0.000001485 14 1 -0.000001336 0.000004188 -0.000002822 15 6 0.000006535 0.000004596 0.000003667 16 1 -0.000000570 -0.000000093 -0.000000924 17 1 0.000002814 -0.000002251 -0.000001812 18 1 0.000003457 -0.000003110 0.000000829 19 8 -0.000003778 0.000001913 -0.000010054 20 8 -0.000000371 0.000005880 0.000013632 21 8 0.000009556 0.000005814 0.000001151 22 8 -0.000002850 0.000013407 -0.000004644 23 1 0.000002961 -0.000012013 0.000001668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022166 RMS 0.000006323 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014540 RMS 0.000004819 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 --- 0.00205 0.00218 0.00285 0.00392 0.00517 Eigenvalues --- 0.00539 0.00752 0.00875 0.03505 0.03689 Eigenvalues --- 0.03859 0.04122 0.04369 0.04451 0.04560 Eigenvalues --- 0.04573 0.04613 0.04747 0.05662 0.06710 Eigenvalues --- 0.06961 0.07261 0.07668 0.10645 0.12221 Eigenvalues --- 0.12308 0.12598 0.13015 0.13677 0.14048 Eigenvalues --- 0.14548 0.15095 0.15937 0.17168 0.18181 Eigenvalues --- 0.18933 0.19391 0.21194 0.22370 0.23009 Eigenvalues --- 0.27377 0.28317 0.29128 0.29812 0.31707 Eigenvalues --- 0.32078 0.33223 0.33582 0.33887 0.34156 Eigenvalues --- 0.34167 0.34275 0.34374 0.34450 0.34568 Eigenvalues --- 0.34729 0.34857 0.35054 0.35098 0.36210 Eigenvalues --- 0.44679 0.52545 0.53097 Angle between quadratic step and forces= 68.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021169 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05472 0.00001 0.00000 0.00003 0.00003 2.05474 R2 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R3 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05872 R4 2.87006 0.00000 0.00000 0.00000 0.00000 2.87006 R5 2.91947 0.00000 0.00000 0.00003 0.00003 2.91950 R6 2.86600 0.00000 0.00000 0.00000 0.00000 2.86600 R7 2.78712 -0.00001 0.00000 -0.00005 -0.00005 2.78708 R8 2.06057 0.00000 0.00000 0.00000 0.00000 2.06056 R9 2.87544 0.00000 0.00000 0.00001 0.00001 2.87545 R10 2.69535 0.00001 0.00000 0.00005 0.00005 2.69540 R11 2.06157 0.00000 0.00000 0.00001 0.00001 2.06158 R12 2.06321 0.00000 0.00000 0.00001 0.00001 2.06322 R13 2.87640 -0.00001 0.00000 -0.00002 -0.00002 2.87638 R14 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R15 2.06125 0.00000 0.00000 0.00000 0.00000 2.06125 R16 2.05859 0.00000 0.00000 -0.00001 -0.00001 2.05857 R17 2.05818 0.00000 0.00000 -0.00001 -0.00001 2.05817 R18 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R19 2.05808 0.00000 0.00000 -0.00001 -0.00001 2.05808 R20 2.45556 -0.00001 0.00000 -0.00002 -0.00002 2.45553 R21 2.68975 0.00000 0.00000 0.00000 0.00000 2.68975 R22 1.81900 -0.00001 0.00000 -0.00002 -0.00002 1.81898 A1 1.91230 0.00000 0.00000 0.00003 0.00003 1.91233 A2 1.90083 0.00001 0.00000 0.00002 0.00002 1.90085 A3 1.94653 -0.00001 0.00000 -0.00008 -0.00008 1.94645 A4 1.87895 0.00000 0.00000 -0.00004 -0.00004 1.87891 A5 1.90853 0.00001 0.00000 0.00011 0.00011 1.90864 A6 1.91544 0.00000 0.00000 -0.00003 -0.00003 1.91541 A7 1.96113 0.00000 0.00000 0.00000 0.00000 1.96113 A8 1.94692 0.00001 0.00000 0.00000 0.00000 1.94693 A9 1.89484 -0.00001 0.00000 -0.00002 -0.00002 1.89482 A10 1.97813 -0.00001 0.00000 -0.00007 -0.00007 1.97806 A11 1.86311 0.00001 0.00000 0.00006 0.00006 1.86317 A12 1.80943 0.00000 0.00000 0.00004 0.00004 1.80947 A13 1.87817 0.00000 0.00000 0.00008 0.00008 1.87825 A14 1.99707 -0.00001 0.00000 -0.00004 -0.00004 1.99703 A15 1.92047 0.00001 0.00000 0.00002 0.00002 1.92049 A16 1.91783 0.00001 0.00000 0.00007 0.00007 1.91790 A17 1.88552 -0.00001 0.00000 -0.00006 -0.00006 1.88546 A18 1.86230 0.00000 0.00000 -0.00007 -0.00007 1.86223 A19 1.89342 0.00000 0.00000 0.00003 0.00003 1.89345 A20 1.90003 0.00000 0.00000 -0.00001 -0.00001 1.90002 A21 1.95709 -0.00001 0.00000 -0.00002 -0.00002 1.95707 A22 1.86654 0.00000 0.00000 0.00000 0.00000 1.86654 A23 1.92477 0.00000 0.00000 0.00003 0.00003 1.92479 A24 1.91948 0.00000 0.00000 -0.00002 -0.00002 1.91946 A25 1.93434 0.00000 0.00000 -0.00002 -0.00002 1.93433 A26 1.93519 0.00000 0.00000 0.00001 0.00001 1.93520 A27 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A28 1.88625 0.00000 0.00000 0.00001 0.00001 1.88626 A29 1.88766 0.00000 0.00000 0.00000 0.00000 1.88766 A30 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A31 1.90722 0.00000 0.00000 -0.00001 -0.00001 1.90721 A32 1.94304 0.00000 0.00000 -0.00002 -0.00002 1.94302 A33 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A34 1.89510 0.00000 0.00000 0.00002 0.00002 1.89512 A35 1.89655 0.00000 0.00000 0.00001 0.00001 1.89656 A36 1.89326 0.00000 0.00000 -0.00001 -0.00001 1.89325 A37 1.97742 -0.00001 0.00000 -0.00002 -0.00002 1.97740 A38 1.91585 0.00000 0.00000 0.00003 0.00003 1.91588 A39 1.78319 -0.00001 0.00000 -0.00002 -0.00002 1.78316 D1 0.85059 0.00001 0.00000 0.00021 0.00021 0.85080 D2 3.09405 0.00000 0.00000 0.00012 0.00012 3.09417 D3 -1.20601 0.00000 0.00000 0.00015 0.00015 -1.20586 D4 -1.26720 0.00000 0.00000 0.00015 0.00015 -1.26704 D5 0.97627 0.00000 0.00000 0.00006 0.00006 0.97633 D6 2.95939 0.00000 0.00000 0.00010 0.00010 2.95949 D7 2.95860 0.00000 0.00000 0.00015 0.00015 2.95876 D8 -1.08112 0.00000 0.00000 0.00006 0.00006 -1.08105 D9 0.90200 0.00000 0.00000 0.00010 0.00010 0.90211 D10 -1.06379 0.00000 0.00000 -0.00017 -0.00017 -1.06396 D11 3.08284 0.00000 0.00000 -0.00029 -0.00029 3.08255 D12 0.98663 0.00000 0.00000 -0.00018 -0.00018 0.98645 D13 2.99239 0.00000 0.00000 -0.00011 -0.00011 2.99227 D14 0.85583 -0.00001 0.00000 -0.00023 -0.00023 0.85560 D15 -1.24037 0.00000 0.00000 -0.00013 -0.00013 -1.24050 D16 1.01151 0.00000 0.00000 -0.00016 -0.00016 1.01135 D17 -1.12505 -0.00001 0.00000 -0.00028 -0.00028 -1.12533 D18 3.06194 0.00000 0.00000 -0.00018 -0.00018 3.06176 D19 -1.25984 0.00000 0.00000 0.00021 0.00021 -1.25963 D20 2.93018 0.00000 0.00000 0.00020 0.00020 2.93038 D21 0.82567 0.00000 0.00000 0.00021 0.00021 0.82589 D22 0.97455 0.00000 0.00000 0.00015 0.00015 0.97470 D23 -1.11861 0.00000 0.00000 0.00014 0.00014 -1.11847 D24 3.06006 0.00000 0.00000 0.00016 0.00016 3.06022 D25 2.98759 0.00000 0.00000 0.00020 0.00020 2.98779 D26 0.89442 0.00000 0.00000 0.00020 0.00020 0.89462 D27 -1.21009 0.00000 0.00000 0.00021 0.00021 -1.20987 D28 0.98533 0.00000 0.00000 -0.00007 -0.00007 0.98527 D29 -1.13261 -0.00001 0.00000 -0.00008 -0.00008 -1.13269 D30 3.05735 0.00000 0.00000 -0.00005 -0.00005 3.05730 D31 0.77988 0.00000 0.00000 0.00004 0.00004 0.77992 D32 -1.24537 0.00000 0.00000 0.00003 0.00003 -1.24534 D33 2.90990 0.00000 0.00000 0.00007 0.00007 2.90997 D34 -1.33496 0.00000 0.00000 -0.00009 -0.00009 -1.33504 D35 2.92298 0.00000 0.00000 -0.00009 -0.00009 2.92289 D36 0.79506 0.00000 0.00000 -0.00005 -0.00005 0.79501 D37 2.90821 0.00000 0.00000 -0.00002 -0.00002 2.90819 D38 0.88296 0.00000 0.00000 -0.00002 -0.00002 0.88294 D39 -1.24496 0.00000 0.00000 0.00002 0.00002 -1.24494 D40 -1.72010 -0.00001 0.00000 0.00003 0.00003 -1.72007 D41 0.32575 0.00000 0.00000 0.00010 0.00010 0.32585 D42 2.38710 0.00001 0.00000 0.00012 0.00012 2.38721 D43 0.99864 0.00000 0.00000 -0.00006 -0.00006 0.99857 D44 -1.09621 0.00000 0.00000 -0.00007 -0.00007 -1.09627 D45 3.09495 0.00000 0.00000 -0.00007 -0.00007 3.09488 D46 3.11068 0.00000 0.00000 -0.00003 -0.00003 3.11065 D47 1.01584 0.00000 0.00000 -0.00003 -0.00003 1.01581 D48 -1.07619 0.00000 0.00000 -0.00003 -0.00003 -1.07622 D49 -1.11814 0.00000 0.00000 -0.00002 -0.00002 -1.11816 D50 3.07020 0.00000 0.00000 -0.00003 -0.00003 3.07018 D51 0.97818 0.00000 0.00000 -0.00003 -0.00003 0.97815 D52 1.86558 0.00000 0.00000 -0.00050 -0.00050 1.86507 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000723 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-1.031934D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(2,3) 1.09 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5188 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5449 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5166 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4749 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0904 -DE/DX = 0.0 ! ! R9 R(6,8) 1.5216 -DE/DX = 0.0 ! ! R10 R(6,21) 1.4263 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0909 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0918 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5221 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0893 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0908 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0894 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0891 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0881 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0891 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2994 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4234 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9626 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.567 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9096 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.528 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.656 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.3508 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.7466 -DE/DX = 0.0 ! ! A7 A(2,5,6) 112.3647 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.5505 -DE/DX = 0.0 ! ! A9 A(2,5,19) 108.5664 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.3384 -DE/DX = 0.0 ! ! A11 A(6,5,19) 106.7485 -DE/DX = 0.0 ! ! A12 A(15,5,19) 103.6725 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.6111 -DE/DX = 0.0 ! ! A14 A(5,6,8) 114.4237 -DE/DX = 0.0 ! ! A15 A(5,6,21) 110.035 -DE/DX = 0.0 ! ! A16 A(7,6,8) 109.8835 -DE/DX = 0.0 ! ! A17 A(7,6,21) 108.0324 -DE/DX = 0.0 ! ! A18 A(8,6,21) 106.7016 -DE/DX = 0.0 ! ! A19 A(6,8,9) 108.4851 -DE/DX = 0.0 ! ! A20 A(6,8,10) 108.864 -DE/DX = 0.0 ! ! A21 A(6,8,11) 112.1332 -DE/DX = 0.0 ! ! A22 A(9,8,10) 106.9447 -DE/DX = 0.0 ! ! A23 A(9,8,11) 110.2809 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.9781 -DE/DX = 0.0 ! ! A25 A(8,11,12) 110.8296 -DE/DX = 0.0 ! ! A26 A(8,11,13) 110.8784 -DE/DX = 0.0 ! ! A27 A(8,11,14) 110.8529 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.0741 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.1547 -DE/DX = 0.0 ! ! A30 A(13,11,14) 107.9335 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.2755 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.3279 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.4553 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5812 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6644 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4758 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.2978 -DE/DX = 0.0 ! ! A38 A(6,21,22) 109.77 -DE/DX = 0.0 ! ! A39 A(21,22,23) 102.169 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 48.7351 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 177.2761 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -69.0994 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -72.605 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 55.9361 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 169.5605 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 169.5155 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.9434 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 51.6811 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -60.9509 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 176.6336 -DE/DX = 0.0 ! ! D12 D(2,5,6,21) 56.53 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 171.451 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 49.0355 -DE/DX = 0.0 ! ! D15 D(15,5,6,21) -71.0681 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 57.9552 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -64.4604 -DE/DX = 0.0 ! ! D18 D(19,5,6,21) 175.436 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -72.1835 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 167.887 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 47.3076 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 55.8377 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -64.0918 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 175.3288 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 171.1761 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 51.2466 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -69.3328 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 56.4554 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -64.8938 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 175.1733 -DE/DX = 0.0 ! ! D31 D(5,6,8,9) 44.6838 -DE/DX = 0.0 ! ! D32 D(5,6,8,10) -71.3543 -DE/DX = 0.0 ! ! D33 D(5,6,8,11) 166.7249 -DE/DX = 0.0 ! ! D34 D(7,6,8,9) -76.4874 -DE/DX = 0.0 ! ! D35 D(7,6,8,10) 167.4745 -DE/DX = 0.0 ! ! D36 D(7,6,8,11) 45.5537 -DE/DX = 0.0 ! ! D37 D(21,6,8,9) 166.628 -DE/DX = 0.0 ! ! D38 D(21,6,8,10) 50.5899 -DE/DX = 0.0 ! ! D39 D(21,6,8,11) -71.3308 -DE/DX = 0.0 ! ! D40 D(5,6,21,22) -98.5547 -DE/DX = 0.0 ! ! D41 D(7,6,21,22) 18.6643 -DE/DX = 0.0 ! ! D42 D(8,6,21,22) 136.7706 -DE/DX = 0.0 ! ! D43 D(6,8,11,12) 57.2176 -DE/DX = 0.0 ! ! D44 D(6,8,11,13) -62.808 -DE/DX = 0.0 ! ! D45 D(6,8,11,14) 177.3278 -DE/DX = 0.0 ! ! D46 D(9,8,11,12) 178.2287 -DE/DX = 0.0 ! ! D47 D(9,8,11,13) 58.2031 -DE/DX = 0.0 ! ! D48 D(9,8,11,14) -61.6611 -DE/DX = 0.0 ! ! D49 D(10,8,11,12) -64.0647 -DE/DX = 0.0 ! ! D50 D(10,8,11,13) 175.9097 -DE/DX = 0.0 ! ! D51 D(10,8,11,14) 56.0455 -DE/DX = 0.0 ! ! 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CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 5 days 0 hours 7 minutes 4.4 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 07:27:15 2017.