Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-23533.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 23534. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 26-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------- D_saccharate_668181 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 3.0714 0.9323 -2.6599 O 3.2846 -0.0793 -0.8556 C 2.5334 0.4151 -1.6902 C 1.0826 0.4179 -1.5661 O 0.6475 1.7765 -1.6375 C 0.48 -0.2478 -0.2889 O 1.0385 0.3879 0.8601 C -1.0792 -0.2712 -0.1846 O -1.6391 1.0384 -0.2847 O -3.0755 -1.0809 0.9994 C -1.6536 -0.9858 1.0806 C -1.3691 -0.4096 2.3844 O -1.4661 -1.0901 3.3959 O -1.0317 0.7595 2.5398 H 4.16 -0.0357 -0.9379 H 0.678 -0.1017 -2.4393 H 0.9464 2.1119 -2.5088 H 0.8136 -1.2902 -0.2679 H 1.9902 0.1625 0.8684 H -1.4478 -0.8169 -1.0591 H -2.6108 0.908 -0.3152 H -3.2663 -1.5618 0.1671 H -1.2768 -2.013 1.0683 H -0.8103 1.0742 3.3316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.2236 estimate D2E/DX2 ! ! R2 R(2,3) 1.2269 estimate D2E/DX2 ! ! R3 R(2,15) 0.8803 estimate D2E/DX2 ! ! R4 R(3,4) 1.4561 estimate D2E/DX2 ! ! R5 R(4,5) 1.4284 estimate D2E/DX2 ! ! R6 R(4,6) 1.5613 estimate D2E/DX2 ! ! R7 R(4,16) 1.0937 estimate D2E/DX2 ! ! R8 R(5,17) 0.9803 estimate D2E/DX2 ! ! R9 R(6,7) 1.427 estimate D2E/DX2 ! ! R10 R(6,8) 1.5629 estimate D2E/DX2 ! ! R11 R(6,18) 1.0947 estimate D2E/DX2 ! ! R12 R(7,19) 0.9781 estimate D2E/DX2 ! ! R13 R(8,9) 1.4278 estimate D2E/DX2 ! ! R14 R(8,11) 1.5625 estimate D2E/DX2 ! ! R15 R(8,20) 1.0947 estimate D2E/DX2 ! ! R16 R(9,21) 0.9809 estimate D2E/DX2 ! ! R17 R(10,11) 1.4274 estimate D2E/DX2 ! ! R18 R(10,22) 0.98 estimate D2E/DX2 ! ! R19 R(11,12) 1.4536 estimate D2E/DX2 ! ! R20 R(11,23) 1.0942 estimate D2E/DX2 ! ! R21 R(12,13) 1.223 estimate D2E/DX2 ! ! R22 R(12,14) 1.2267 estimate D2E/DX2 ! ! R23 R(14,24) 0.8803 estimate D2E/DX2 ! ! A1 A(3,2,15) 121.6875 estimate D2E/DX2 ! ! A2 A(1,3,2) 116.1171 estimate D2E/DX2 ! ! A3 A(1,3,4) 120.3184 estimate D2E/DX2 ! ! A4 A(2,3,4) 123.5623 estimate D2E/DX2 ! ! A5 A(3,4,5) 107.5222 estimate D2E/DX2 ! ! A6 A(3,4,6) 116.9664 estimate D2E/DX2 ! ! A7 A(3,4,16) 107.4356 estimate D2E/DX2 ! ! A8 A(5,4,6) 109.201 estimate D2E/DX2 ! ! A9 A(5,4,16) 107.4148 estimate D2E/DX2 ! ! A10 A(6,4,16) 107.9254 estimate D2E/DX2 ! ! A11 A(4,5,17) 106.08 estimate D2E/DX2 ! ! A12 A(4,6,7) 108.5232 estimate D2E/DX2 ! ! A13 A(4,6,8) 116.4903 estimate D2E/DX2 ! ! A14 A(4,6,18) 107.7036 estimate D2E/DX2 ! ! A15 A(7,6,8) 110.0845 estimate D2E/DX2 ! ! A16 A(7,6,18) 106.8276 estimate D2E/DX2 ! ! A17 A(8,6,18) 106.7679 estimate D2E/DX2 ! ! A18 A(6,7,19) 106.5593 estimate D2E/DX2 ! ! A19 A(6,8,9) 111.8894 estimate D2E/DX2 ! ! A20 A(6,8,11) 115.3184 estimate D2E/DX2 ! ! A21 A(6,8,20) 106.8622 estimate D2E/DX2 ! ! A22 A(9,8,11) 109.3965 estimate D2E/DX2 ! ! A23 A(9,8,20) 105.6155 estimate D2E/DX2 ! ! A24 A(11,8,20) 107.1628 estimate D2E/DX2 ! ! A25 A(8,9,21) 105.588 estimate D2E/DX2 ! ! A26 A(11,10,22) 105.9593 estimate D2E/DX2 ! ! A27 A(8,11,10) 110.525 estimate D2E/DX2 ! ! A28 A(8,11,12) 118.2334 estimate D2E/DX2 ! ! A29 A(8,11,23) 107.0766 estimate D2E/DX2 ! ! A30 A(10,11,12) 105.8077 estimate D2E/DX2 ! ! A31 A(10,11,23) 106.2514 estimate D2E/DX2 ! ! A32 A(12,11,23) 108.3497 estimate D2E/DX2 ! ! A33 A(11,12,13) 120.383 estimate D2E/DX2 ! ! A34 A(11,12,14) 123.0422 estimate D2E/DX2 ! ! A35 A(13,12,14) 116.5738 estimate D2E/DX2 ! ! A36 A(12,14,24) 121.5878 estimate D2E/DX2 ! ! D1 D(15,2,3,1) 2.2296 estimate D2E/DX2 ! ! D2 D(15,2,3,4) -177.2371 estimate D2E/DX2 ! ! D3 D(1,3,4,5) -56.0515 estimate D2E/DX2 ! ! D4 D(1,3,4,6) -179.2538 estimate D2E/DX2 ! ! D5 D(1,3,4,16) 59.2969 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 123.3937 estimate D2E/DX2 ! ! D7 D(2,3,4,6) 0.1915 estimate D2E/DX2 ! ! D8 D(2,3,4,16) -121.2579 estimate D2E/DX2 ! ! D9 D(3,4,5,17) 59.7011 estimate D2E/DX2 ! ! D10 D(6,4,5,17) -172.4561 estimate D2E/DX2 ! ! D11 D(16,4,5,17) -55.6611 estimate D2E/DX2 ! ! D12 D(3,4,6,7) 56.6543 estimate D2E/DX2 ! ! D13 D(3,4,6,8) -178.4818 estimate D2E/DX2 ! ! D14 D(3,4,6,18) -58.6507 estimate D2E/DX2 ! ! D15 D(5,4,6,7) -65.6823 estimate D2E/DX2 ! ! D16 D(5,4,6,8) 59.1816 estimate D2E/DX2 ! ! D17 D(5,4,6,18) 179.0128 estimate D2E/DX2 ! ! D18 D(16,4,6,7) 177.8471 estimate D2E/DX2 ! ! D19 D(16,4,6,8) -57.289 estimate D2E/DX2 ! ! D20 D(16,4,6,18) 62.5421 estimate D2E/DX2 ! ! D21 D(4,6,7,19) -66.6034 estimate D2E/DX2 ! ! D22 D(8,6,7,19) 164.833 estimate D2E/DX2 ! ! D23 D(18,6,7,19) 49.2701 estimate D2E/DX2 ! ! D24 D(4,6,8,9) -56.0847 estimate D2E/DX2 ! ! D25 D(4,6,8,11) 178.0403 estimate D2E/DX2 ! ! D26 D(4,6,8,20) 59.0602 estimate D2E/DX2 ! ! D27 D(7,6,8,9) 67.9824 estimate D2E/DX2 ! ! D28 D(7,6,8,11) -57.8926 estimate D2E/DX2 ! ! D29 D(7,6,8,20) -176.8727 estimate D2E/DX2 ! ! D30 D(18,6,8,9) -176.417 estimate D2E/DX2 ! ! D31 D(18,6,8,11) 57.708 estimate D2E/DX2 ! ! D32 D(18,6,8,20) -61.2721 estimate D2E/DX2 ! ! D33 D(6,8,9,21) 173.5106 estimate D2E/DX2 ! ! D34 D(11,8,9,21) -57.4341 estimate D2E/DX2 ! ! D35 D(20,8,9,21) 57.6052 estimate D2E/DX2 ! ! D36 D(6,8,11,10) -173.4778 estimate D2E/DX2 ! ! D37 D(6,8,11,12) 64.4372 estimate D2E/DX2 ! ! D38 D(6,8,11,23) -58.1617 estimate D2E/DX2 ! ! D39 D(9,8,11,10) 59.3783 estimate D2E/DX2 ! ! D40 D(9,8,11,12) -62.7068 estimate D2E/DX2 ! ! D41 D(9,8,11,23) 174.6944 estimate D2E/DX2 ! ! D42 D(20,8,11,10) -54.6643 estimate D2E/DX2 ! ! D43 D(20,8,11,12) -176.7493 estimate D2E/DX2 ! ! D44 D(20,8,11,23) 60.6518 estimate D2E/DX2 ! ! D45 D(22,10,11,8) 57.1744 estimate D2E/DX2 ! ! D46 D(22,10,11,12) -173.7032 estimate D2E/DX2 ! ! D47 D(22,10,11,23) -58.6578 estimate D2E/DX2 ! ! D48 D(8,11,12,13) -159.9822 estimate D2E/DX2 ! ! D49 D(8,11,12,14) 20.3699 estimate D2E/DX2 ! ! D50 D(10,11,12,13) 75.5722 estimate D2E/DX2 ! ! D51 D(10,11,12,14) -104.0757 estimate D2E/DX2 ! ! D52 D(23,11,12,13) -38.0271 estimate D2E/DX2 ! ! D53 D(23,11,12,14) 142.325 estimate D2E/DX2 ! ! D54 D(11,12,14,24) -175.7176 estimate D2E/DX2 ! ! D55 D(13,12,14,24) 4.622 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 124 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.079492 0.000000 3 C 1.223625 1.226903 0.000000 4 C 2.327301 2.366606 1.456101 0.000000 5 O 2.762837 3.318080 2.326544 1.428357 0.000000 6 C 3.705352 2.866238 2.572845 1.561257 2.438149 7 O 4.101153 2.864763 2.956264 2.426786 2.884284 8 C 4.980261 4.419255 3.973502 2.656460 3.047210 9 O 5.276518 5.081142 4.446762 3.071589 2.757426 10 O 7.431543 6.700381 6.397791 5.110576 5.383187 11 C 6.324245 5.381118 5.212564 4.057362 4.507042 12 C 6.853007 5.680108 5.701930 4.722504 5.002138 13 O 7.832734 6.454930 6.643045 5.778527 6.166021 14 O 6.625871 5.555427 5.542693 4.630915 4.615608 15 H 2.255517 0.880341 1.847973 3.173449 4.013872 16 H 2.616521 3.050077 2.066577 1.093693 2.042412 17 H 2.435141 3.605774 2.463292 1.943417 0.980305 18 H 3.969739 2.813807 2.808683 2.162242 3.362743 19 H 3.769680 2.169358 2.627795 2.610701 3.269155 20 H 5.103472 4.793858 4.214981 2.860892 3.383866 21 H 6.147000 6.001878 5.347557 3.930159 3.622056 22 H 7.374205 6.793969 6.402673 5.082925 5.451482 23 H 6.440583 5.314787 5.293639 4.291399 5.038313 24 H 7.140434 5.969205 6.069038 5.291622 5.225932 6 7 8 9 10 6 C 0.000000 7 O 1.426968 0.000000 8 C 1.562860 2.451625 0.000000 9 O 2.478893 2.983833 1.427782 0.000000 10 O 3.872383 4.370558 2.458187 2.864191 0.000000 11 C 2.640535 3.030359 1.562472 2.441647 1.427388 12 C 3.254517 2.959060 2.589007 3.048557 2.297971 13 O 4.251415 3.858469 3.693273 4.255262 2.886774 14 O 3.361761 2.691692 2.913238 2.902502 3.152304 15 H 3.742805 3.627121 5.298315 5.933795 7.562938 16 H 2.164433 3.354953 2.863591 3.363195 5.183845 17 H 3.273174 3.785518 3.896681 3.575449 6.219093 18 H 1.094682 2.034449 2.151277 3.382070 4.095724 19 H 1.946380 0.978063 3.273854 3.907513 5.217712 20 H 2.152556 3.364009 1.094717 2.019512 2.637523 21 H 3.299941 3.869008 1.937361 0.980885 2.428959 22 H 3.996160 4.776283 2.563737 3.100475 0.979996 23 H 2.836242 3.341898 2.154686 3.357516 2.027037 24 H 4.064551 3.161864 3.774397 3.710231 3.900608 11 12 13 14 15 11 C 0.000000 12 C 1.453562 0.000000 13 O 2.325220 1.222956 0.000000 14 O 2.358410 1.226696 2.083898 0.000000 15 H 6.226956 6.461302 7.179595 6.299245 0.000000 16 H 4.313663 5.249143 6.294733 5.334433 3.792477 17 H 5.407360 5.971843 7.137117 5.588401 4.172186 18 H 2.828107 3.546030 4.319780 3.935681 3.636078 19 H 3.826343 3.729672 4.461308 3.504549 2.830201 20 H 2.156200 3.468397 4.463407 3.950982 5.663249 21 H 2.539876 3.250497 4.367494 3.265981 6.864551 22 H 1.940891 3.137412 3.726710 4.001447 7.661588 23 H 1.094198 2.076422 2.511036 3.148356 6.123181 24 H 3.165716 1.846918 2.262389 0.880342 6.645629 16 17 18 19 20 16 H 0.000000 17 H 2.230895 0.000000 18 H 2.479092 4.075973 0.000000 19 H 3.568270 4.036726 2.187671 0.000000 20 H 2.633532 4.051135 2.442118 4.061321 0.000000 21 H 4.043204 4.349130 4.069501 4.808938 2.209352 22 H 4.948001 6.197044 4.112004 5.576363 2.316330 23 H 4.447198 5.895173 2.584113 3.930146 2.446575 24 H 6.074625 6.186525 4.602590 3.839447 4.822957 21 22 23 24 21 H 0.000000 22 H 2.600424 0.000000 23 H 3.496551 2.230214 0.000000 24 H 4.070451 4.795257 3.856287 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.192275 0.142372 -0.087163 2 8 0 2.991271 -1.491103 -0.549371 3 6 0 3.067853 -0.293377 -0.294659 4 6 0 1.912362 0.589696 -0.222180 5 8 0 1.916434 1.198055 1.070139 6 6 0 0.513282 -0.052178 -0.483133 7 8 0 0.327547 -1.124989 0.439265 8 6 0 -0.715494 0.912538 -0.438810 9 8 0 -0.795936 1.615436 0.801361 10 8 0 -3.119647 1.242469 -0.831076 11 6 0 -2.096128 0.250810 -0.750714 12 6 0 -2.596230 -0.761089 0.165146 13 8 0 -3.453754 -1.554033 -0.197503 14 8 0 -2.202474 -0.869571 1.321853 15 1 0 3.702598 -2.009763 -0.551801 16 1 0 2.060680 1.384569 -0.958618 17 1 0 2.762986 1.687825 1.137019 18 1 0 0.531508 -0.494586 -1.484267 19 1 0 0.982037 -1.812293 0.202912 20 1 0 -0.545032 1.679130 -1.201492 21 1 0 -1.524870 2.262412 0.690844 22 1 0 -2.830654 1.872453 -1.523894 23 1 0 -2.021465 -0.193691 -1.747767 24 1 0 -2.477392 -1.523550 1.843133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4397266 0.3682900 0.3341864 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1016.1662806273 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: 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) (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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.308782040 A.U. after 14 cycles Convg = 0.9675D-08 -V/T = 2.0070 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22932 -19.17773 -19.17098 -19.15073 -19.14980 Alpha occ. eigenvalues -- -19.14034 -19.13213 -19.09814 -10.33118 -10.30013 Alpha occ. eigenvalues -- -10.26394 -10.26210 -10.25796 -10.25472 -1.19333 Alpha occ. eigenvalues -- -1.14740 -1.04913 -1.04145 -1.02800 -1.00840 Alpha occ. eigenvalues -- -1.00674 -0.98558 -0.79695 -0.77688 -0.73447 Alpha occ. eigenvalues -- -0.69174 -0.65983 -0.60985 -0.55955 -0.54167 Alpha occ. eigenvalues -- -0.53536 -0.52662 -0.51238 -0.49655 -0.47760 Alpha occ. eigenvalues -- -0.46839 -0.46422 -0.45035 -0.44954 -0.44126 Alpha occ. eigenvalues -- -0.41081 -0.40400 -0.38024 -0.36555 -0.35259 Alpha occ. eigenvalues -- -0.34716 -0.33250 -0.31572 -0.30353 -0.28827 Alpha occ. eigenvalues -- -0.28585 -0.28057 -0.26944 -0.26037 -0.24083 Alpha virt. eigenvalues -- -0.00841 0.00660 0.04250 0.06616 0.08682 Alpha virt. eigenvalues -- 0.10230 0.10467 0.11164 0.11384 0.12233 Alpha virt. eigenvalues -- 0.15361 0.16783 0.17420 0.18910 0.20349 Alpha virt. eigenvalues -- 0.21992 0.23330 0.26129 0.27084 0.29703 Alpha virt. eigenvalues -- 0.30985 0.35283 0.36187 0.42495 0.43578 Alpha virt. eigenvalues -- 0.51374 0.52423 0.53966 0.56574 0.57086 Alpha virt. eigenvalues -- 0.57616 0.59789 0.60522 0.62409 0.63191 Alpha virt. eigenvalues -- 0.64309 0.65880 0.67400 0.68857 0.70207 Alpha virt. eigenvalues -- 0.72562 0.73175 0.76864 0.77693 0.79081 Alpha virt. eigenvalues -- 0.81036 0.81657 0.82584 0.83424 0.83836 Alpha virt. eigenvalues -- 0.85274 0.85540 0.86951 0.89133 0.90557 Alpha virt. eigenvalues -- 0.91661 0.92053 0.93086 0.94788 0.95019 Alpha virt. eigenvalues -- 0.97652 0.98724 0.99969 1.00178 1.02482 Alpha virt. eigenvalues -- 1.03568 1.04971 1.06090 1.07250 1.09603 Alpha virt. eigenvalues -- 1.11939 1.12401 1.14622 1.17769 1.18320 Alpha virt. eigenvalues -- 1.21582 1.23745 1.26644 1.29320 1.32414 Alpha virt. eigenvalues -- 1.32727 1.35588 1.37191 1.37911 1.41354 Alpha virt. eigenvalues -- 1.43451 1.46819 1.50516 1.52809 1.55412 Alpha virt. eigenvalues -- 1.56313 1.60019 1.62614 1.64146 1.64980 Alpha virt. eigenvalues -- 1.65445 1.68381 1.69363 1.71036 1.74530 Alpha virt. eigenvalues -- 1.74870 1.75896 1.77596 1.78425 1.80439 Alpha virt. eigenvalues -- 1.81210 1.83161 1.83386 1.84574 1.87133 Alpha virt. eigenvalues -- 1.88658 1.90462 1.92107 1.93600 1.94024 Alpha virt. eigenvalues -- 1.96149 1.99775 2.04411 2.06628 2.07320 Alpha virt. eigenvalues -- 2.08837 2.12968 2.14450 2.16105 2.17142 Alpha virt. eigenvalues -- 2.17699 2.20538 2.21139 2.24553 2.29868 Alpha virt. eigenvalues -- 2.31911 2.34110 2.35971 2.37397 2.39368 Alpha virt. eigenvalues -- 2.41688 2.45849 2.48862 2.49106 2.52800 Alpha virt. eigenvalues -- 2.59346 2.59758 2.61116 2.64372 2.66740 Alpha virt. eigenvalues -- 2.68113 2.70118 2.72002 2.76805 2.83636 Alpha virt. eigenvalues -- 2.86422 2.89349 2.91560 2.92432 2.95800 Alpha virt. eigenvalues -- 2.97871 3.01122 3.06073 3.08707 3.18254 Alpha virt. eigenvalues -- 3.21604 3.70417 3.76532 3.84714 3.87506 Alpha virt. eigenvalues -- 3.95609 4.05097 4.19443 4.22550 4.28680 Alpha virt. eigenvalues -- 4.33193 4.43607 4.56470 4.69695 4.70932 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.507917 2 O -0.489778 3 C 0.544113 4 C 0.049703 5 O -0.585499 6 C 0.112883 7 O -0.623091 8 C 0.098351 9 O -0.594533 10 O -0.619082 11 C 0.052766 12 C 0.570796 13 O -0.509401 14 O -0.446440 15 H 0.422039 16 H 0.150759 17 H 0.403110 18 H 0.122400 19 H 0.403845 20 H 0.100892 21 H 0.390565 22 H 0.393743 23 H 0.147234 24 H 0.412543 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.507917 2 O -0.067740 3 C 0.544113 4 C 0.200462 5 O -0.182389 6 C 0.235283 7 O -0.219246 8 C 0.199243 9 O -0.203968 10 O -0.225339 11 C 0.200000 12 C 0.570796 13 O -0.509401 14 O -0.033897 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3223.1891 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9630 Y= 0.0290 Z= -2.8936 Tot= 4.1416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.144664014 RMS 0.026681623 Step number 1 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.01317 0.01324 Eigenvalues --- 0.01329 0.01335 0.01347 0.01380 0.01967 Eigenvalues --- 0.01997 0.03641 0.03673 0.03982 0.03984 Eigenvalues --- 0.04334 0.04508 0.04623 0.04641 0.05269 Eigenvalues --- 0.05342 0.07671 0.07805 0.08728 0.08967 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17785 0.17813 0.18755 0.19042 Eigenvalues --- 0.19947 0.19949 0.20084 0.20385 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.26586 0.26617 Eigenvalues --- 0.26716 0.34273 0.34277 0.34332 0.34389 Eigenvalues --- 0.37457 0.37782 0.41226 0.41310 0.41367 Eigenvalues --- 0.41428 0.51213 0.51326 0.51386 0.51763 Eigenvalues --- 0.76849 0.76850 0.92389 0.92477 0.93795 Eigenvalues --- 0.940851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=3.188D+00 exceeds max=3.000D-01 adjusted using Lamda=-3.499D-01. Angle between NR and scaled steps= 73.60 degrees. Angle between quadratic step and forces= 19.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03440931 RMS(Int)= 0.00088258 Iteration 2 RMS(Cart)= 0.00137943 RMS(Int)= 0.00003939 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00003936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31232 0.01902 0.00000 0.01477 0.01477 2.32709 R2 2.31851 0.14466 0.00000 0.11357 0.11357 2.43208 R3 1.66360 0.11807 0.00000 0.10557 0.10557 1.76917 R4 2.75163 0.04089 0.00000 0.05645 0.05645 2.80808 R5 2.69920 -0.00449 0.00000 -0.00589 -0.00589 2.69332 R6 2.95035 -0.00806 0.00000 -0.01306 -0.01306 2.93728 R7 2.06678 0.00618 0.00000 0.00890 0.00890 2.07568 R8 1.85251 -0.00757 0.00000 -0.00877 -0.00877 1.84373 R9 2.69658 -0.00017 0.00000 -0.00022 -0.00022 2.69635 R10 2.95338 -0.01473 0.00000 -0.02391 -0.02391 2.92946 R11 2.06865 0.00560 0.00000 0.00808 0.00808 2.07673 R12 1.84827 -0.00749 0.00000 -0.00864 -0.00864 1.83963 R13 2.69812 -0.00568 0.00000 -0.00745 -0.00745 2.69067 R14 2.95264 -0.00641 0.00000 -0.01040 -0.01040 2.94224 R15 2.06871 0.00801 0.00000 0.01157 0.01157 2.08028 R16 1.85360 -0.00882 0.00000 -0.01023 -0.01023 1.84337 R17 2.69737 0.00768 0.00000 0.01006 0.01006 2.70744 R18 1.85192 -0.00779 0.00000 -0.00902 -0.00902 1.84290 R19 2.74683 0.04632 0.00000 0.06365 0.06365 2.81048 R20 2.06773 0.00366 0.00000 0.00528 0.00528 2.07302 R21 2.31105 0.02214 0.00000 0.01715 0.01715 2.32820 R22 2.31812 0.12901 0.00000 0.10121 0.10121 2.41933 R23 1.66360 0.11456 0.00000 0.10244 0.10244 1.76604 A1 2.12385 -0.03356 0.00000 -0.06582 -0.06582 2.05802 A2 2.02663 0.04823 0.00000 0.08039 0.08039 2.10702 A3 2.09995 -0.01108 0.00000 -0.01847 -0.01847 2.08148 A4 2.15657 -0.03715 0.00000 -0.06192 -0.06192 2.09464 A5 1.87662 -0.00068 0.00000 -0.00179 -0.00176 1.87486 A6 2.04145 -0.00640 0.00000 -0.01261 -0.01262 2.02883 A7 1.87511 -0.00074 0.00000 -0.00311 -0.00312 1.87198 A8 1.90592 0.00429 0.00000 0.00808 0.00804 1.91396 A9 1.87474 0.00278 0.00000 0.00810 0.00806 1.88280 A10 1.88365 0.00138 0.00000 0.00285 0.00277 1.88642 A11 1.85145 -0.00317 0.00000 -0.00621 -0.00621 1.84524 A12 1.89409 0.00779 0.00000 0.01572 0.01573 1.90982 A13 2.03314 -0.00629 0.00000 -0.01173 -0.01177 2.02137 A14 1.87978 -0.00142 0.00000 -0.00412 -0.00424 1.87554 A15 1.92134 -0.00034 0.00000 0.00005 0.00011 1.92145 A16 1.86449 0.00146 0.00000 0.00498 0.00498 1.86947 A17 1.86345 -0.00084 0.00000 -0.00414 -0.00422 1.85923 A18 1.85981 -0.00099 0.00000 -0.00194 -0.00194 1.85787 A19 1.95284 0.00118 0.00000 0.00292 0.00293 1.95577 A20 2.01269 -0.00185 0.00000 -0.00411 -0.00414 2.00854 A21 1.86510 -0.00314 0.00000 -0.00806 -0.00812 1.85698 A22 1.90933 0.00154 0.00000 0.00368 0.00369 1.91302 A23 1.84334 0.00479 0.00000 0.01223 0.01225 1.85559 A24 1.87034 -0.00221 0.00000 -0.00590 -0.00597 1.86437 A25 1.84286 -0.00127 0.00000 -0.00249 -0.00249 1.84036 A26 1.84934 0.00440 0.00000 0.00864 0.00864 1.85797 A27 1.92903 -0.00871 0.00000 -0.01636 -0.01632 1.91271 A28 2.06356 0.00854 0.00000 0.01465 0.01464 2.07820 A29 1.86884 0.00068 0.00000 0.00227 0.00232 1.87116 A30 1.84669 -0.00147 0.00000 -0.00353 -0.00348 1.84322 A31 1.85444 0.00667 0.00000 0.01436 0.01437 1.86881 A32 1.89106 -0.00558 0.00000 -0.01080 -0.01082 1.88024 A33 2.10108 -0.01411 0.00000 -0.02353 -0.02354 2.07754 A34 2.14749 -0.03496 0.00000 -0.05827 -0.05828 2.08921 A35 2.03460 0.04905 0.00000 0.08176 0.08175 2.11635 A36 2.12211 -0.03401 0.00000 -0.06670 -0.06670 2.05541 D1 0.03891 -0.00085 0.00000 -0.00207 -0.00208 0.03683 D2 -3.09337 -0.00067 0.00000 -0.00183 -0.00181 -3.09518 D3 -0.97828 -0.00041 0.00000 -0.00155 -0.00153 -0.97982 D4 -3.12857 -0.00101 0.00000 -0.00187 -0.00187 -3.13044 D5 1.03493 0.00211 0.00000 0.00541 0.00539 1.04031 D6 2.15363 -0.00030 0.00000 -0.00131 -0.00129 2.15234 D7 0.00334 -0.00090 0.00000 -0.00163 -0.00162 0.00172 D8 -2.11635 0.00222 0.00000 0.00565 0.00563 -2.11072 D9 1.04198 0.00012 0.00000 -0.00127 -0.00127 1.04071 D10 -3.00993 -0.00549 0.00000 -0.01288 -0.01291 -3.02284 D11 -0.97147 -0.00006 0.00000 -0.00081 -0.00078 -0.97225 D12 0.98880 0.00286 0.00000 0.00689 0.00689 0.99570 D13 -3.11510 0.00419 0.00000 0.01131 0.01127 -3.10382 D14 -1.02365 -0.00209 0.00000 -0.00484 -0.00483 -1.02848 D15 -1.14637 0.00495 0.00000 0.01190 0.01193 -1.13444 D16 1.03291 0.00628 0.00000 0.01632 0.01631 1.04923 D17 3.12436 -0.00001 0.00000 0.00017 0.00021 3.12457 D18 3.10402 -0.00141 0.00000 -0.00360 -0.00360 3.10042 D19 -0.99988 -0.00008 0.00000 0.00083 0.00078 -0.99910 D20 1.09157 -0.00636 0.00000 -0.01532 -0.01532 1.07625 D21 -1.16245 -0.00181 0.00000 -0.00289 -0.00290 -1.16535 D22 2.87688 0.00080 0.00000 0.00060 0.00057 2.87745 D23 0.85993 0.00117 0.00000 0.00273 0.00276 0.86269 D24 -0.97886 -0.00507 0.00000 -0.01220 -0.01218 -0.99105 D25 3.10739 -0.00669 0.00000 -0.01642 -0.01639 3.09100 D26 1.03079 -0.00055 0.00000 -0.00075 -0.00076 1.03004 D27 1.18652 0.00035 0.00000 0.00012 0.00013 1.18664 D28 -1.01042 -0.00128 0.00000 -0.00410 -0.00408 -1.01450 D29 -3.08701 0.00487 0.00000 0.01157 0.01155 -3.07546 D30 -3.07906 0.00143 0.00000 0.00374 0.00373 -3.07533 D31 1.00719 -0.00019 0.00000 -0.00048 -0.00048 1.00672 D32 -1.06940 0.00595 0.00000 0.01519 0.01516 -1.05424 D33 3.02833 0.00251 0.00000 0.00670 0.00671 3.03504 D34 -1.00241 0.00221 0.00000 0.00647 0.00646 -0.99595 D35 1.00540 0.00286 0.00000 0.00770 0.00771 1.01311 D36 -3.02776 0.00259 0.00000 0.00709 0.00706 -3.02070 D37 1.12464 0.00552 0.00000 0.01476 0.01478 1.13942 D38 -1.01511 0.00637 0.00000 0.01694 0.01692 -0.99819 D39 1.03635 0.00113 0.00000 0.00323 0.00321 1.03955 D40 -1.09444 0.00406 0.00000 0.01089 0.01092 -1.08352 D41 3.04899 0.00491 0.00000 0.01308 0.01306 3.06205 D42 -0.95407 -0.00409 0.00000 -0.00981 -0.00982 -0.96389 D43 -3.08486 -0.00115 0.00000 -0.00215 -0.00210 -3.08696 D44 1.05857 -0.00030 0.00000 0.00004 0.00004 1.05861 D45 0.99788 0.00024 0.00000 0.00325 0.00318 1.00106 D46 -3.03169 0.00412 0.00000 0.00824 0.00829 -3.02340 D47 -1.02377 0.00012 0.00000 0.00083 0.00084 -1.02293 D48 -2.79222 -0.00195 0.00000 -0.00320 -0.00312 -2.79534 D49 0.35552 0.00098 0.00000 0.00476 0.00471 0.36023 D50 1.31898 0.00488 0.00000 0.01128 0.01135 1.33034 D51 -1.81646 0.00781 0.00000 0.01924 0.01919 -1.79728 D52 -0.66370 0.00048 0.00000 0.00142 0.00146 -0.66224 D53 2.48404 0.00340 0.00000 0.00938 0.00929 2.49333 D54 -3.06685 -0.00250 0.00000 -0.00653 -0.00672 -3.07357 D55 0.08067 0.00052 0.00000 0.00147 0.00165 0.08232 Item Value Threshold Converged? Maximum Force 0.144664 0.002500 NO RMS Force 0.026682 0.001667 NO Maximum Displacement 0.111847 0.010000 NO RMS Displacement 0.034230 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.189110 0.000000 3 C 1.231442 1.287000 0.000000 4 C 2.348057 2.403695 1.485970 0.000000 5 O 2.774629 3.360293 2.346827 1.425241 0.000000 6 C 3.714119 2.830913 2.582003 1.554344 2.436816 7 O 4.125937 2.820815 2.974958 2.434548 2.894413 8 C 4.974250 4.374877 3.971504 2.630162 3.036602 9 O 5.278904 5.059828 4.454375 3.050201 2.751706 10 O 7.409291 6.630399 6.381256 5.068472 5.359145 11 C 6.313275 5.306556 5.202255 4.027760 4.495475 12 C 6.892619 5.637236 5.737733 4.743130 5.035233 13 O 7.877086 6.407399 6.681379 5.801219 6.207894 14 O 6.643785 5.519091 5.562614 4.626496 4.603645 15 H 2.366030 0.936204 1.913388 3.249711 4.090778 16 H 2.634423 3.094197 2.093561 1.098404 2.049123 17 H 2.434131 3.660138 2.470230 1.933116 0.975662 18 H 3.972512 2.757706 2.809021 2.156100 3.361651 19 H 3.795778 2.113256 2.642060 2.620424 3.274965 20 H 5.084394 4.750555 4.203196 2.827085 3.372303 21 H 6.142769 5.972023 5.348812 3.901802 3.611503 22 H 7.344265 6.726626 6.381380 5.037371 5.423452 23 H 6.417948 5.216678 5.269795 4.257796 5.022859 24 H 7.215972 5.977223 6.143457 5.348618 5.276535 6 7 8 9 10 6 C 0.000000 7 O 1.426850 0.000000 8 C 1.550206 2.441036 0.000000 9 O 2.467440 2.973630 1.423841 0.000000 10 O 3.849161 4.355542 2.443906 2.848264 0.000000 11 C 2.621746 3.013373 1.556967 2.437081 1.432714 12 C 3.280146 2.973928 2.624190 3.075634 2.326199 13 O 4.277388 3.890323 3.720930 4.286139 2.908731 14 O 3.373101 2.699837 2.922313 2.877115 3.180469 15 H 3.765114 3.639747 5.310498 5.965687 7.550850 16 H 2.163886 3.365222 2.840381 3.347843 5.132845 17 H 3.263465 3.788491 3.880683 3.570220 6.188355 18 H 1.098959 2.041179 2.140100 3.372530 4.069748 19 H 1.941695 0.973492 3.257418 3.891999 5.197726 20 H 2.139733 3.355999 1.100839 2.029758 2.619190 21 H 3.281537 3.850584 1.928377 0.975469 2.406435 22 H 3.974203 4.761358 2.554136 3.088005 0.975222 23 H 2.814224 3.317440 2.153649 3.356440 2.044265 24 H 4.131127 3.220710 3.838772 3.747873 3.965830 11 12 13 14 15 11 C 0.000000 12 C 1.487244 0.000000 13 O 2.346994 1.232031 0.000000 14 O 2.395383 1.280252 2.189486 0.000000 15 H 6.210533 6.473129 7.185137 6.317093 0.000000 16 H 4.281331 5.270105 6.308734 5.333439 3.872816 17 H 5.389135 6.000063 7.172292 5.571920 4.253100 18 H 2.806147 3.570678 4.337625 3.967115 3.638327 19 H 3.803488 3.737267 4.486487 3.514799 2.830659 20 H 2.151267 3.505131 4.483299 3.967633 5.672766 21 H 2.530331 3.264773 4.383145 3.230854 6.888848 22 H 1.948137 3.167893 3.742276 4.026910 7.650334 23 H 1.096993 2.099751 2.515883 3.195500 6.080553 24 H 3.240259 1.904519 2.367002 0.934548 6.701212 16 17 18 19 20 16 H 0.000000 17 H 2.230808 0.000000 18 H 2.470015 4.063359 0.000000 19 H 3.579690 4.035344 2.191659 0.000000 20 H 2.593712 4.032113 2.418803 4.044604 0.000000 21 H 4.018723 4.340921 4.051048 4.785554 2.218219 22 H 4.891745 6.161095 4.085531 5.555599 2.299528 23 H 4.410894 5.870778 2.552386 3.897084 2.442641 24 H 6.135640 6.232366 4.682782 3.893871 4.893359 21 22 23 24 21 H 0.000000 22 H 2.585762 0.000000 23 H 3.494443 2.253403 0.000000 24 H 4.092877 4.860781 3.933651 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.207130 0.152881 -0.094772 2 8 0 2.917586 -1.555589 -0.553476 3 6 0 3.081793 -0.305734 -0.294114 4 6 0 1.905263 0.598954 -0.220465 5 8 0 1.921290 1.216113 1.064124 6 6 0 0.517798 -0.056297 -0.468603 7 8 0 0.322168 -1.120090 0.461974 8 6 0 -0.697637 0.905524 -0.441101 9 8 0 -0.786526 1.619872 0.787365 10 8 0 -3.079190 1.255999 -0.863059 11 6 0 -2.070201 0.243944 -0.761301 12 6 0 -2.617552 -0.774144 0.174541 13 8 0 -3.481596 -1.554142 -0.229108 14 8 0 -2.197346 -0.815783 1.383151 15 1 0 3.674881 -2.106024 -0.555379 16 1 0 2.050840 1.384824 -0.973929 17 1 0 2.767746 1.698637 1.115108 18 1 0 0.539354 -0.504196 -1.471913 19 1 0 0.973537 -1.807334 0.235918 20 1 0 -0.516308 1.657912 -1.223966 21 1 0 -1.513198 2.258888 0.664295 22 1 0 -2.781430 1.874226 -1.556017 23 1 0 -1.982334 -0.223815 -1.749670 24 1 0 -2.517993 -1.500688 1.932214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4088102 0.3688798 0.3347761 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1010.6286199394 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.363891233 A.U. after 13 cycles Convg = 0.7365D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.055170402 RMS 0.010857101 Step number 2 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.84D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.01317 0.01324 Eigenvalues --- 0.01329 0.01335 0.01347 0.01380 0.02020 Eigenvalues --- 0.02054 0.03654 0.03718 0.03982 0.03984 Eigenvalues --- 0.04297 0.04596 0.04653 0.04689 0.05298 Eigenvalues --- 0.05331 0.07585 0.07683 0.08655 0.09005 Eigenvalues --- 0.15445 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.17726 0.17802 0.18639 0.19116 Eigenvalues --- 0.19800 0.19960 0.20169 0.20440 0.24695 Eigenvalues --- 0.24999 0.25000 0.26518 0.26612 0.26704 Eigenvalues --- 0.28237 0.34262 0.34278 0.34334 0.34393 Eigenvalues --- 0.37048 0.37749 0.41201 0.41290 0.41374 Eigenvalues --- 0.41434 0.51206 0.51320 0.51377 0.51757 Eigenvalues --- 0.72050 0.76850 0.84790 0.92443 0.93941 Eigenvalues --- 1.015811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.67242 -0.67242 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.132 Iteration 1 RMS(Cart)= 0.12478627 RMS(Int)= 0.00379182 Iteration 2 RMS(Cart)= 0.00729921 RMS(Int)= 0.00002446 Iteration 3 RMS(Cart)= 0.00001409 RMS(Int)= 0.00002262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002262 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.32709 -0.01463 0.00131 -0.00501 -0.00370 2.32339 R2 2.43208 0.05517 0.01010 0.00115 0.01125 2.44333 R3 1.76917 0.03880 0.00939 -0.00076 0.00863 1.77780 R4 2.80808 0.02371 0.00502 0.00522 0.01024 2.81831 R5 2.69332 -0.00394 -0.00052 -0.00124 -0.00177 2.69155 R6 2.93728 -0.00487 -0.00116 -0.00157 -0.00273 2.93456 R7 2.07568 0.00314 0.00079 0.00057 0.00136 2.07704 R8 1.84373 -0.00336 -0.00078 -0.00028 -0.00106 1.84268 R9 2.69635 -0.00177 -0.00002 -0.00091 -0.00093 2.69542 R10 2.92946 -0.00808 -0.00213 -0.00219 -0.00432 2.92515 R11 2.07673 0.00300 0.00072 0.00062 0.00134 2.07807 R12 1.83963 -0.00336 -0.00077 -0.00029 -0.00106 1.83857 R13 2.69067 -0.00443 -0.00066 -0.00127 -0.00194 2.68873 R14 2.94224 -0.00431 -0.00093 -0.00161 -0.00254 2.93970 R15 2.08028 0.00476 0.00103 0.00118 0.00221 2.08249 R16 1.84337 -0.00388 -0.00091 -0.00031 -0.00122 1.84215 R17 2.70744 0.00325 0.00089 0.00025 0.00115 2.70858 R18 1.84290 -0.00363 -0.00080 -0.00036 -0.00117 1.84174 R19 2.81048 0.02437 0.00566 0.00441 0.01007 2.82055 R20 2.07302 0.00177 0.00047 0.00028 0.00075 2.07376 R21 2.32820 -0.01295 0.00152 -0.00485 -0.00333 2.32487 R22 2.41933 0.04697 0.00900 0.00049 0.00949 2.42882 R23 1.76604 0.03788 0.00911 -0.00067 0.00844 1.77448 A1 2.05802 -0.02779 -0.00585 -0.02084 -0.02669 2.03133 A2 2.10702 0.01413 0.00715 -0.00332 0.00382 2.11084 A3 2.08148 0.00394 -0.00164 0.00712 0.00548 2.08696 A4 2.09464 -0.01807 -0.00551 -0.00379 -0.00929 2.08535 A5 1.87486 -0.00156 -0.00016 -0.00179 -0.00193 1.87292 A6 2.02883 -0.00305 -0.00112 -0.00249 -0.00361 2.02522 A7 1.87198 -0.00185 -0.00028 -0.00693 -0.00721 1.86477 A8 1.91396 0.00324 0.00072 0.00322 0.00392 1.91789 A9 1.88280 0.00296 0.00072 0.00851 0.00921 1.89200 A10 1.88642 0.00060 0.00025 0.00024 0.00043 1.88685 A11 1.84524 -0.00083 -0.00055 0.00051 -0.00004 1.84519 A12 1.90982 0.00583 0.00140 0.00743 0.00884 1.91866 A13 2.02137 -0.00430 -0.00105 -0.00248 -0.00358 2.01779 A14 1.87554 -0.00173 -0.00038 -0.00715 -0.00761 1.86794 A15 1.92145 -0.00003 0.00001 0.00356 0.00358 1.92502 A16 1.86947 0.00166 0.00044 0.00685 0.00733 1.87680 A17 1.85923 -0.00128 -0.00038 -0.00821 -0.00866 1.85057 A18 1.85787 -0.00114 -0.00017 -0.00105 -0.00123 1.85664 A19 1.95577 0.00119 0.00026 0.00429 0.00456 1.96033 A20 2.00854 -0.00145 -0.00037 -0.00180 -0.00222 2.00632 A21 1.85698 -0.00268 -0.00072 -0.00826 -0.00905 1.84793 A22 1.91302 0.00154 0.00033 0.00447 0.00481 1.91783 A23 1.85559 0.00402 0.00109 0.00999 0.01112 1.86670 A24 1.86437 -0.00251 -0.00053 -0.00885 -0.00946 1.85491 A25 1.84036 -0.00043 -0.00022 0.00007 -0.00015 1.84021 A26 1.85797 0.00221 0.00077 0.00074 0.00151 1.85949 A27 1.91271 -0.00495 -0.00145 -0.00263 -0.00407 1.90864 A28 2.07820 0.00688 0.00130 0.00236 0.00365 2.08185 A29 1.87116 0.00065 0.00021 0.00325 0.00347 1.87463 A30 1.84322 -0.00297 -0.00031 -0.00502 -0.00532 1.83790 A31 1.86881 0.00505 0.00128 0.00695 0.00823 1.87704 A32 1.88024 -0.00451 -0.00096 -0.00424 -0.00520 1.87504 A33 2.07754 0.00094 -0.00209 0.00541 0.00326 2.08080 A34 2.08921 -0.01691 -0.00518 -0.00355 -0.00878 2.08042 A35 2.11635 0.01593 0.00727 -0.00208 0.00513 2.12148 A36 2.05541 -0.02927 -0.00593 -0.02265 -0.02858 2.02683 D1 0.03683 -0.00061 -0.00018 -0.00136 -0.00154 0.03529 D2 -3.09518 -0.00070 -0.00016 -0.00262 -0.00278 -3.09796 D3 -0.97982 0.00012 -0.00014 0.00383 0.00370 -0.97612 D4 -3.13044 -0.00078 -0.00017 0.00275 0.00259 -3.12785 D5 1.04031 0.00186 0.00048 0.00935 0.00982 1.05013 D6 2.15234 0.00026 -0.00011 0.00502 0.00491 2.15724 D7 0.00172 -0.00064 -0.00014 0.00393 0.00380 0.00552 D8 -2.11072 0.00200 0.00050 0.01054 0.01103 -2.09969 D9 1.04071 -0.00116 -0.00011 -0.01530 -0.01542 1.02529 D10 -3.02284 -0.00389 -0.00115 -0.01750 -0.01867 -3.04151 D11 -0.97225 0.00030 -0.00007 -0.01059 -0.01064 -0.98289 D12 0.99570 0.00268 0.00061 0.06971 0.07031 1.06601 D13 -3.10382 0.00421 0.00100 0.07885 0.07983 -3.02399 D14 -1.02848 -0.00138 -0.00043 0.06163 0.06122 -0.96726 D15 -1.13444 0.00437 0.00106 0.07131 0.07237 -1.06207 D16 1.04923 0.00590 0.00145 0.08045 0.08190 1.13112 D17 3.12457 0.00031 0.00002 0.06324 0.06328 -3.09533 D18 3.10042 -0.00131 -0.00032 0.05921 0.05888 -3.12388 D19 -0.99910 0.00022 0.00007 0.06835 0.06840 -0.93069 D20 1.07625 -0.00537 -0.00136 0.05113 0.04979 1.12604 D21 -1.16535 -0.00084 -0.00026 0.00491 0.00466 -1.16069 D22 2.87745 0.00042 0.00005 -0.00005 -0.00002 2.87743 D23 0.86269 0.00103 0.00025 0.00406 0.00432 0.86701 D24 -0.99105 -0.00416 -0.00108 -0.01366 -0.01472 -1.00577 D25 3.09100 -0.00612 -0.00146 -0.02211 -0.02353 3.06746 D26 1.03004 -0.00030 -0.00007 -0.00433 -0.00440 1.02564 D27 1.18664 0.00037 0.00001 -0.00250 -0.00248 1.18416 D28 -1.01450 -0.00160 -0.00036 -0.01095 -0.01130 -1.02580 D29 -3.07546 0.00423 0.00103 0.00683 0.00784 -3.06762 D30 -3.07533 0.00161 0.00033 0.00287 0.00319 -3.07214 D31 1.00672 -0.00036 -0.00004 -0.00558 -0.00563 1.00109 D32 -1.05424 0.00547 0.00135 0.01220 0.01351 -1.04073 D33 3.03504 0.00249 0.00060 0.02509 0.02568 3.06072 D34 -0.99595 0.00274 0.00057 0.02968 0.03026 -0.96569 D35 1.01311 0.00269 0.00069 0.02683 0.02751 1.04062 D36 -3.02070 0.00233 0.00063 0.11996 0.12057 -2.90013 D37 1.13942 0.00550 0.00131 0.12735 0.12866 1.26808 D38 -0.99819 0.00609 0.00150 0.12859 0.13007 -0.86812 D39 1.03955 0.00054 0.00028 0.11170 0.11197 1.15153 D40 -1.08352 0.00371 0.00097 0.11909 0.12006 -0.96346 D41 3.06205 0.00430 0.00116 0.12033 0.12148 -3.09965 D42 -0.96389 -0.00361 -0.00087 0.10247 0.10161 -0.86228 D43 -3.08696 -0.00043 -0.00019 0.10986 0.10970 -2.97726 D44 1.05861 0.00015 0.00000 0.11110 0.11112 1.16973 D45 1.00106 0.00075 0.00028 0.01819 0.01845 1.01952 D46 -3.02340 0.00403 0.00074 0.01595 0.01671 -3.00669 D47 -1.02293 -0.00023 0.00008 0.01191 0.01197 -1.01095 D48 -2.79534 -0.00083 -0.00028 0.01458 0.01431 -2.78103 D49 0.36023 0.00197 0.00042 0.03264 0.03305 0.39328 D50 1.33034 0.00351 0.00101 0.02072 0.02175 1.35209 D51 -1.79728 0.00632 0.00171 0.03879 0.04049 -1.75679 D52 -0.66224 0.00118 0.00013 0.01707 0.01720 -0.64504 D53 2.49333 0.00399 0.00083 0.03514 0.03594 2.52928 D54 -3.07357 -0.00251 -0.00060 -0.01264 -0.01326 -3.08683 D55 0.08232 0.00049 0.00015 0.00578 0.00595 0.08827 Item Value Threshold Converged? Maximum Force 0.055170 0.002500 NO RMS Force 0.010857 0.001667 NO Maximum Displacement 0.620598 0.010000 NO RMS Displacement 0.125768 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.195017 0.000000 3 C 1.229486 1.292954 0.000000 4 C 2.354965 2.407069 1.491388 0.000000 5 O 2.779166 3.364531 2.348831 1.424307 0.000000 6 C 3.715037 2.822277 2.582421 1.552901 2.438217 7 O 4.159926 2.885976 3.018623 2.440516 2.865506 8 C 4.972330 4.359327 3.966632 2.624049 3.078287 9 O 5.312879 5.092999 4.484838 3.055217 2.817369 10 O 7.377955 6.575280 6.346612 5.045026 5.434095 11 C 6.305539 5.281878 5.192531 4.019662 4.530279 12 C 6.985280 5.765565 5.839357 4.798491 5.080679 13 O 7.940557 6.494036 6.750791 5.835451 6.229941 14 O 6.850368 5.818874 5.788615 4.750762 4.683329 15 H 2.353014 0.940770 1.907344 3.249637 4.089348 16 H 2.640315 3.090663 2.093388 1.099123 2.055532 17 H 2.430803 3.657704 2.463367 1.931874 0.975102 18 H 3.944344 2.691182 2.774936 2.149588 3.358531 19 H 3.824470 2.190867 2.683758 2.624708 3.224344 20 H 5.051967 4.688749 4.164146 2.810495 3.427987 21 H 6.177795 5.993422 5.375645 3.911475 3.694206 22 H 7.260151 6.590852 6.288736 4.986717 5.502796 23 H 6.343786 5.082124 5.185114 4.211658 5.014327 24 H 7.475362 6.347934 6.420649 5.499493 5.365178 6 7 8 9 10 6 C 0.000000 7 O 1.426356 0.000000 8 C 1.547922 2.441769 0.000000 9 O 2.468444 2.977598 1.422817 0.000000 10 O 3.832283 4.385517 2.439768 2.910166 0.000000 11 C 2.616834 3.017791 1.555624 2.439250 1.433321 12 C 3.348275 3.072193 2.630396 3.027761 2.326257 13 O 4.317845 3.940220 3.723669 4.246090 2.920301 14 O 3.516637 2.940064 2.929948 2.775050 3.159625 15 H 3.761805 3.715782 5.300074 6.007451 7.500263 16 H 2.163471 3.370264 2.805351 3.304346 5.049056 17 H 3.264222 3.764690 3.914965 3.626382 6.250069 18 H 1.099666 2.046652 2.131997 3.368423 4.004482 19 H 1.940023 0.972932 3.256135 3.895056 5.210356 20 H 2.131643 3.352118 1.102008 2.037962 2.561210 21 H 3.281644 3.847295 1.926922 0.974821 2.469144 22 H 3.926806 4.754471 2.558795 3.192115 0.974605 23 H 2.757339 3.226685 2.155387 3.360515 2.051115 24 H 4.289776 3.481365 3.850564 3.649567 3.941109 11 12 13 14 15 11 C 0.000000 12 C 1.492573 0.000000 13 O 2.352486 1.230269 0.000000 14 O 2.398221 1.285275 2.195525 0.000000 15 H 6.193974 6.623645 7.294981 6.653133 0.000000 16 H 4.248247 5.289975 6.323640 5.390581 3.863878 17 H 5.418484 6.041622 7.193582 5.643603 4.239696 18 H 2.790638 3.659876 4.403290 4.139159 3.578616 19 H 3.804517 3.854569 4.557826 3.789014 2.917667 20 H 2.143703 3.501811 4.486777 3.950934 5.609368 21 H 2.519767 3.159312 4.300918 3.025760 6.918361 22 H 1.949273 3.168745 3.747525 4.013865 7.509050 23 H 1.097389 2.100807 2.513584 3.204974 5.946844 24 H 3.239134 1.896492 2.353018 0.939014 7.122584 16 17 18 19 20 16 H 0.000000 17 H 2.241927 0.000000 18 H 2.482866 4.059197 0.000000 19 H 3.598886 3.990671 2.198399 0.000000 20 H 2.545408 4.080750 2.396573 4.035950 0.000000 21 H 3.981053 4.420309 4.043920 4.782351 2.237612 22 H 4.784824 6.228364 3.966000 5.518582 2.250360 23 H 4.383850 5.864698 2.483350 3.794513 2.481761 24 H 6.219506 6.316999 4.880250 4.214748 4.883427 21 22 23 24 21 H 0.000000 22 H 2.737950 0.000000 23 H 3.518383 2.257798 0.000000 24 H 3.885890 4.843272 3.935414 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.235832 -0.175376 -0.101144 2 8 0 -2.962923 1.544720 -0.590094 3 6 0 -3.116641 0.295428 -0.294511 4 6 0 -1.917766 -0.583757 -0.176320 5 8 0 -1.946137 -1.166700 1.122920 6 6 0 -0.544638 0.099808 -0.418722 7 8 0 -0.340124 1.134212 0.541838 8 6 0 0.677971 -0.848873 -0.454702 9 8 0 0.811041 -1.604441 0.743554 10 8 0 3.004162 -1.166182 -1.118493 11 6 0 2.030756 -0.163202 -0.800812 12 6 0 2.685460 0.713675 0.214187 13 8 0 3.516499 1.542457 -0.154676 14 8 0 2.394395 0.560144 1.456620 15 1 0 -3.744841 2.067106 -0.617751 16 1 0 -2.036189 -1.385331 -0.918967 17 1 0 -2.789175 -1.653873 1.175581 18 1 0 -0.591118 0.572983 -1.410292 19 1 0 -1.004512 1.819381 0.352819 20 1 0 0.478812 -1.566695 -1.266792 21 1 0 1.555640 -2.213308 0.585028 22 1 0 2.644569 -1.674129 -1.868518 23 1 0 1.871355 0.440685 -1.703129 24 1 0 2.795966 1.164037 2.053111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4152493 0.3574240 0.3323715 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1006.1926382240 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.371147460 A.U. after 15 cycles Convg = 0.9808D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.049225953 RMS 0.009793884 Step number 3 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.11D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00216 0.00230 0.00733 0.01293 0.01320 Eigenvalues --- 0.01329 0.01335 0.01347 0.01534 0.02020 Eigenvalues --- 0.02290 0.03663 0.03954 0.03982 0.04091 Eigenvalues --- 0.04245 0.04573 0.04687 0.04780 0.05202 Eigenvalues --- 0.05506 0.07512 0.07596 0.08638 0.08888 Eigenvalues --- 0.10737 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16018 0.17785 0.18210 0.18645 0.19107 Eigenvalues --- 0.19774 0.19993 0.20242 0.23181 0.24031 Eigenvalues --- 0.24997 0.25138 0.26588 0.26698 0.26828 Eigenvalues --- 0.28031 0.34109 0.34279 0.34334 0.34374 Eigenvalues --- 0.35397 0.37643 0.41167 0.41281 0.41374 Eigenvalues --- 0.41434 0.51059 0.51269 0.51358 0.51732 Eigenvalues --- 0.57875 0.76855 0.83916 0.92502 0.93955 Eigenvalues --- 1.000021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.37211 0.48300 -0.85511 Cosine: 0.927 > 0.840 Length: 0.451 GDIIS step was calculated using 3 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.10754262 RMS(Int)= 0.00351382 Iteration 2 RMS(Cart)= 0.00606372 RMS(Int)= 0.00019485 Iteration 3 RMS(Cart)= 0.00001237 RMS(Int)= 0.00019466 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019466 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.32339 -0.01336 0.00458 -0.01673 -0.01215 2.31125 R2 2.44333 0.04923 0.04125 0.00388 0.04513 2.48846 R3 1.77780 0.03400 0.03806 -0.00281 0.03525 1.81305 R4 2.81831 0.02016 0.02120 0.01613 0.03733 2.85564 R5 2.69155 -0.00400 -0.00232 -0.00467 -0.00698 2.68457 R6 2.93456 -0.00603 -0.00496 -0.00813 -0.01310 2.92146 R7 2.07704 0.00276 0.00331 0.00184 0.00514 2.08218 R8 1.84268 -0.00282 -0.00322 -0.00078 -0.00399 1.83868 R9 2.69542 -0.00166 -0.00022 -0.00310 -0.00332 2.69210 R10 2.92515 -0.01139 -0.00898 -0.01460 -0.02358 2.90157 R11 2.07807 0.00250 0.00302 0.00181 0.00483 2.08290 R12 1.83857 -0.00263 -0.00317 -0.00064 -0.00381 1.83477 R13 2.68873 -0.00489 -0.00289 -0.00528 -0.00817 2.68057 R14 2.93970 -0.00528 -0.00401 -0.00786 -0.01186 2.92784 R15 2.08249 0.00419 0.00436 0.00385 0.00821 2.09071 R16 1.84215 -0.00290 -0.00375 -0.00053 -0.00428 1.83786 R17 2.70858 0.00299 0.00368 0.00095 0.00463 2.71321 R18 1.84174 -0.00344 -0.00332 -0.00139 -0.00471 1.83703 R19 2.82055 0.02087 0.02369 0.01361 0.03730 2.85785 R20 2.07376 0.00140 0.00195 0.00069 0.00264 2.07641 R21 2.32487 -0.01304 0.00547 -0.01680 -0.01133 2.31354 R22 2.42882 0.04388 0.03668 0.00268 0.03936 2.46818 R23 1.77448 0.03371 0.03694 -0.00220 0.03474 1.80922 A1 2.03133 -0.02435 -0.02696 -0.06789 -0.09486 1.93648 A2 2.11084 0.01335 0.02857 -0.00949 0.01907 2.12991 A3 2.08696 0.00419 -0.00560 0.02478 0.01917 2.10613 A4 2.08535 -0.01754 -0.02297 -0.01533 -0.03831 2.04704 A5 1.87292 -0.00033 -0.00090 -0.00485 -0.00562 1.86730 A6 2.02522 -0.00401 -0.00494 -0.01184 -0.01687 2.00835 A7 1.86477 -0.00079 -0.00218 -0.01713 -0.01939 1.84539 A8 1.91789 0.00227 0.00340 0.00715 0.01035 1.92824 A9 1.89200 0.00238 0.00420 0.02737 0.03141 1.92342 A10 1.88685 0.00080 0.00103 0.00175 0.00219 1.88904 A11 1.84519 -0.00050 -0.00217 0.00236 0.00019 1.84539 A12 1.91866 0.00708 0.00682 0.02382 0.03067 1.94933 A13 2.01779 -0.00287 -0.00464 -0.00812 -0.01305 2.00473 A14 1.86794 -0.00179 -0.00263 -0.01466 -0.01809 1.84985 A15 1.92502 -0.00409 0.00058 -0.00555 -0.00480 1.92022 A16 1.87680 0.00181 0.00284 0.02333 0.02626 1.90306 A17 1.85057 -0.00003 -0.00278 -0.01826 -0.02151 1.82906 A18 1.85664 0.00013 -0.00086 -0.00016 -0.00102 1.85562 A19 1.96033 -0.00004 0.00171 0.00331 0.00524 1.96557 A20 2.00632 -0.00847 -0.00178 -0.02431 -0.02642 1.97990 A21 1.84793 0.00177 -0.00420 -0.00695 -0.01195 1.83598 A22 1.91783 0.00687 0.00201 0.02051 0.02264 1.94047 A23 1.86670 0.00111 0.00595 0.02578 0.03193 1.89863 A24 1.85491 -0.00092 -0.00351 -0.01706 -0.02137 1.83354 A25 1.84021 -0.00030 -0.00089 0.00047 -0.00042 1.83979 A26 1.85949 0.00194 0.00324 0.00241 0.00564 1.86513 A27 1.90864 -0.00381 -0.00630 -0.00410 -0.01045 1.89819 A28 2.08185 0.00219 0.00565 -0.00254 0.00303 2.08488 A29 1.87463 0.00248 0.00133 0.01408 0.01536 1.88998 A30 1.83790 0.00005 -0.00202 -0.00848 -0.01049 1.82741 A31 1.87704 0.00427 0.00625 0.02906 0.03522 1.91226 A32 1.87504 -0.00482 -0.00456 -0.02441 -0.02887 1.84617 A33 2.08080 0.00135 -0.00770 0.01890 0.01114 2.09194 A34 2.08042 -0.01496 -0.02162 -0.01150 -0.03319 2.04723 A35 2.12148 0.01360 0.02924 -0.00770 0.02146 2.14295 A36 2.02683 -0.02623 -0.02755 -0.07552 -0.10308 1.92375 D1 0.03529 -0.00081 -0.00096 -0.01041 -0.01136 0.02393 D2 -3.09796 -0.00041 -0.00105 -0.00335 -0.00440 -3.10236 D3 -0.97612 -0.00031 0.00003 0.00998 0.01007 -0.96606 D4 -3.12785 -0.00024 -0.00026 0.01263 0.01245 -3.11540 D5 1.05013 0.00189 0.00336 0.03077 0.03400 1.08413 D6 2.15724 -0.00067 0.00029 0.00285 0.00321 2.16045 D7 0.00552 -0.00060 0.00001 0.00551 0.00559 0.01111 D8 -2.09969 0.00153 0.00363 0.02364 0.02714 -2.07255 D9 1.02529 -0.00006 -0.00278 -0.04401 -0.04681 0.97849 D10 -3.04151 -0.00381 -0.00732 -0.05744 -0.06498 -3.10649 D11 -0.98289 -0.00016 -0.00188 -0.03522 -0.03686 -1.01975 D12 1.06601 0.00322 0.01305 0.14376 0.15674 1.22275 D13 -3.02399 0.00139 0.01602 0.15003 0.16588 -2.85811 D14 -0.96726 -0.00163 0.00759 0.11183 0.11956 -0.84770 D15 -1.06207 0.00477 0.01512 0.15313 0.16828 -0.89378 D16 1.13112 0.00294 0.01809 0.15941 0.17742 1.30854 D17 -3.09533 -0.00008 0.00966 0.12121 0.13111 -2.96422 D18 -3.12388 0.00016 0.00767 0.11512 0.12273 -3.00115 D19 -0.93069 -0.00167 0.01064 0.12140 0.13187 -0.79883 D20 1.12604 -0.00469 0.00221 0.08320 0.08555 1.21159 D21 -1.16069 -0.00133 -0.00030 0.00333 0.00281 -1.15788 D22 2.87743 0.00014 0.00020 -0.00000 0.00002 2.87745 D23 0.86701 0.00131 0.00162 0.01158 0.01358 0.88059 D24 -1.00577 -0.00243 -0.00647 0.02140 0.01506 -0.99071 D25 3.06746 -0.00472 -0.00927 0.01067 0.00161 3.06907 D26 1.02564 -0.00006 -0.00093 0.04991 0.04897 1.07462 D27 1.18416 0.00146 -0.00033 0.04272 0.04238 1.22654 D28 -1.02580 -0.00083 -0.00313 0.03199 0.02893 -0.99686 D29 -3.06762 0.00383 0.00521 0.07123 0.07630 -2.99132 D30 -3.07214 0.00153 0.00178 0.05733 0.05904 -3.01311 D31 1.00109 -0.00077 -0.00102 0.04660 0.04559 1.04667 D32 -1.04073 0.00390 0.00732 0.08583 0.09295 -0.94778 D33 3.06072 0.00491 0.00623 0.08749 0.09368 -3.12879 D34 -0.96569 -0.00085 0.00683 0.07435 0.08104 -0.88466 D35 1.04062 0.00213 0.00685 0.07856 0.08560 1.12622 D36 -2.90013 -0.00178 0.02073 -0.09258 -0.07211 -2.97223 D37 1.26808 -0.00019 0.02464 -0.07549 -0.05108 1.21700 D38 -0.86812 0.00263 0.02560 -0.05265 -0.02728 -0.89540 D39 1.15153 -0.00076 0.01808 -0.09505 -0.07700 1.07452 D40 -0.96346 0.00083 0.02199 -0.07796 -0.05598 -1.01943 D41 -3.09965 0.00365 0.02295 -0.05512 -0.03218 -3.13184 D42 -0.86228 -0.00496 0.01198 -0.12625 -0.11404 -0.97632 D43 -2.97726 -0.00337 0.01589 -0.10916 -0.09301 -3.07027 D44 1.16973 -0.00055 0.01685 -0.08632 -0.06922 1.10051 D45 1.01952 0.00209 0.00390 0.05602 0.05988 1.07939 D46 -3.00669 0.00239 0.00542 0.04449 0.05012 -2.95656 D47 -1.01095 -0.00118 0.00211 0.02558 0.02754 -0.98342 D48 -2.78103 -0.00021 0.00108 0.04463 0.04581 -2.73522 D49 0.39328 0.00005 0.00665 0.05476 0.06131 0.45459 D50 1.35209 0.00334 0.00725 0.05909 0.06648 1.41857 D51 -1.75679 0.00360 0.01281 0.06922 0.08198 -1.67480 D52 -0.64504 0.00059 0.00311 0.04082 0.04399 -0.60105 D53 2.52928 0.00085 0.00868 0.05095 0.05949 2.58877 D54 -3.08683 -0.00126 -0.00435 -0.01748 -0.02210 -3.10893 D55 0.08827 -0.00074 0.00148 -0.00762 -0.00587 0.08240 Item Value Threshold Converged? Maximum Force 0.049226 0.002500 NO RMS Force 0.009794 0.001667 NO Maximum Displacement 0.400652 0.010000 NO RMS Displacement 0.107311 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.222278 0.000000 3 C 1.223059 1.316834 0.000000 4 C 2.380143 2.417053 1.511141 0.000000 5 O 2.798300 3.374050 2.357149 1.420611 0.000000 6 C 3.714491 2.779474 2.579411 1.545971 2.438236 7 O 4.242380 3.010832 3.122324 2.459132 2.813964 8 C 4.954985 4.278809 3.936409 2.596861 3.158968 9 O 5.339628 5.100771 4.502344 3.021092 2.928816 10 O 7.344429 6.448939 6.296104 5.013111 5.506026 11 C 6.259208 5.153756 5.135197 3.976847 4.569165 12 C 6.953889 5.679899 5.803761 4.747428 5.074746 13 O 7.860827 6.345168 6.669410 5.759875 6.187942 14 O 6.866017 5.838048 5.807457 4.700367 4.653553 15 H 2.313067 0.959423 1.886290 3.247503 4.079288 16 H 2.666713 3.084448 2.097754 1.101845 2.076867 17 H 2.427220 3.651077 2.444216 1.927290 0.972989 18 H 3.877557 2.525349 2.697471 2.131581 3.343112 19 H 3.905004 2.364660 2.797934 2.646653 3.122212 20 H 4.999508 4.516543 4.081733 2.794485 3.576576 21 H 6.223929 5.978322 5.397640 3.903700 3.850461 22 H 7.258165 6.470282 6.263601 5.006665 5.643332 23 H 6.277599 4.905813 5.109061 4.185741 5.048520 24 H 7.522960 6.395613 6.468490 5.472729 5.353860 6 7 8 9 10 6 C 0.000000 7 O 1.424598 0.000000 8 C 1.535443 2.425862 0.000000 9 O 2.458665 2.986872 1.418496 0.000000 10 O 3.805575 4.312470 2.427470 2.872928 0.000000 11 C 2.578892 2.951781 1.549345 2.449637 1.435770 12 C 3.296227 2.962302 2.644221 3.087006 2.334672 13 O 4.244075 3.801168 3.727546 4.299396 2.964822 14 O 3.474165 2.856234 2.934058 2.817069 3.120829 15 H 3.737991 3.874031 5.236201 6.033259 7.393326 16 H 2.161041 3.381388 2.726710 3.163338 4.983836 17 H 3.261555 3.719221 3.986559 3.720914 6.330223 18 H 1.102222 2.066091 2.106411 3.346538 3.985237 19 H 1.936353 0.970917 3.238349 3.897800 5.144504 20 H 2.114720 3.332881 1.106354 2.060779 2.577873 21 H 3.269090 3.818951 1.921264 0.972555 2.399239 22 H 3.946817 4.728732 2.576905 3.172113 0.972112 23 H 2.740415 3.180540 2.162456 3.374851 2.079750 24 H 4.256919 3.405619 3.867801 3.733877 3.890033 11 12 13 14 15 11 C 0.000000 12 C 1.512309 0.000000 13 O 2.372662 1.224274 0.000000 14 O 2.409300 1.306102 2.221779 0.000000 15 H 6.092170 6.577557 7.185100 6.721065 0.000000 16 H 4.179910 5.220541 6.247277 5.298909 3.839928 17 H 5.456133 6.035733 7.150780 5.612583 4.195650 18 H 2.749702 3.614444 4.333287 4.118333 3.440532 19 H 3.737758 3.732493 4.392154 3.698655 3.122591 20 H 2.124836 3.512887 4.480664 3.966302 5.437352 21 H 2.500581 3.177367 4.321598 3.011396 6.921159 22 H 1.953522 3.177613 3.772249 3.992045 7.396584 23 H 1.098789 2.097156 2.500572 3.219089 5.792286 24 H 3.233925 1.867355 2.305004 0.957400 7.227022 16 17 18 19 20 16 H 0.000000 17 H 2.279556 0.000000 18 H 2.500689 4.037616 0.000000 19 H 3.644580 3.895149 2.224540 0.000000 20 H 2.482379 4.227979 2.320972 4.008455 0.000000 21 H 3.882322 4.580382 4.016203 4.754565 2.294639 22 H 4.776126 6.381502 3.981457 5.502360 2.294782 23 H 4.360305 5.897187 2.458392 3.744211 2.445130 24 H 6.154422 6.305777 4.855683 4.118165 4.906590 21 22 23 24 21 H 0.000000 22 H 2.693879 0.000000 23 H 3.505663 2.284762 0.000000 24 H 3.909263 4.806806 3.916520 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 4.234336 0.139863 -0.140002 2 8 0 2.889650 -1.544366 -0.681953 3 6 0 3.106128 -0.297287 -0.318661 4 6 0 1.895990 0.582752 -0.107365 5 8 0 1.979548 1.092661 1.215944 6 6 0 0.533466 -0.111486 -0.334498 7 8 0 0.251200 -1.063953 0.686584 8 6 0 -0.656776 0.843158 -0.506444 9 8 0 -0.811306 1.725982 0.593043 10 8 0 -2.970336 1.098675 -1.195472 11 6 0 -1.986331 0.117903 -0.833181 12 6 0 -2.655877 -0.722689 0.230865 13 8 0 -3.427817 -1.615668 -0.094008 14 8 0 -2.415484 -0.414341 1.477073 15 1 0 3.714792 -2.028215 -0.756276 16 1 0 1.991361 1.402267 -0.837682 17 1 0 2.842231 1.539052 1.272694 18 1 0 0.616672 -0.634625 -1.301087 19 1 0 0.908193 -1.772039 0.588326 20 1 0 -0.423827 1.437174 -1.410269 21 1 0 -1.591371 2.267221 0.382280 22 1 0 -2.640848 1.547798 -1.992170 23 1 0 -1.810909 -0.558099 -1.681465 24 1 0 -2.864219 -1.025462 2.061695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3814104 0.3608926 0.3379038 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1006.2887888263 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.386995459 A.U. after 16 cycles Convg = 0.3250D-08 -V/T = 2.0083 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.027917893 RMS 0.005248401 Step number 4 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.13D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00221 0.00268 0.00823 0.01244 0.01320 Eigenvalues --- 0.01329 0.01335 0.01349 0.01454 0.02020 Eigenvalues --- 0.02291 0.03723 0.03969 0.03982 0.04087 Eigenvalues --- 0.04562 0.04813 0.04855 0.05159 0.05435 Eigenvalues --- 0.05532 0.07194 0.07437 0.08546 0.09066 Eigenvalues --- 0.15087 0.16000 0.16000 0.16006 0.16007 Eigenvalues --- 0.16091 0.17809 0.18272 0.18478 0.19116 Eigenvalues --- 0.19817 0.20028 0.20496 0.23689 0.24649 Eigenvalues --- 0.25002 0.25171 0.26598 0.26698 0.28017 Eigenvalues --- 0.29216 0.34196 0.34287 0.34348 0.34392 Eigenvalues --- 0.35919 0.37665 0.41169 0.41290 0.41387 Eigenvalues --- 0.41617 0.51250 0.51341 0.51403 0.51810 Eigenvalues --- 0.63605 0.76858 0.83836 0.92499 0.93951 Eigenvalues --- 0.994731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.964 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.88259 -0.88259 Cosine: 0.964 > 0.500 Length: 1.038 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.15597148 RMS(Int)= 0.00710043 Iteration 2 RMS(Cart)= 0.01486092 RMS(Int)= 0.00011914 Iteration 3 RMS(Cart)= 0.00007397 RMS(Int)= 0.00011038 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.31125 -0.01040 -0.00502 -0.00817 -0.01318 2.29806 R2 2.48846 0.02792 0.01863 0.01938 0.03801 2.52647 R3 1.81305 0.01591 0.01456 0.01121 0.02577 1.83881 R4 2.85564 0.01091 0.01541 0.01520 0.03062 2.88626 R5 2.68457 -0.00373 -0.00288 -0.00646 -0.00934 2.67522 R6 2.92146 -0.00386 -0.00541 -0.00864 -0.01404 2.90742 R7 2.08218 0.00126 0.00212 0.00156 0.00369 2.08587 R8 1.83868 -0.00068 -0.00165 -0.00014 -0.00179 1.83689 R9 2.69210 -0.00413 -0.00137 -0.00828 -0.00966 2.68244 R10 2.90157 -0.00312 -0.00974 -0.00270 -0.01243 2.88913 R11 2.08290 0.00069 0.00199 0.00025 0.00224 2.08514 R12 1.83477 -0.00011 -0.00157 0.00078 -0.00079 1.83397 R13 2.68057 -0.00626 -0.00337 -0.01151 -0.01488 2.66569 R14 2.92784 -0.00283 -0.00490 -0.00589 -0.01078 2.91705 R15 2.09071 0.00237 0.00339 0.00370 0.00709 2.09780 R16 1.83786 -0.00024 -0.00177 0.00072 -0.00105 1.83681 R17 2.71321 0.00068 0.00191 -0.00003 0.00188 2.71509 R18 1.83703 -0.00090 -0.00195 -0.00037 -0.00231 1.83471 R19 2.85785 0.01098 0.01540 0.01453 0.02993 2.88778 R20 2.07641 0.00003 0.00109 -0.00084 0.00025 2.07666 R21 2.31354 -0.01107 -0.00468 -0.00884 -0.01352 2.30002 R22 2.46818 0.02571 0.01625 0.01807 0.03432 2.50250 R23 1.80922 0.01641 0.01435 0.01189 0.02624 1.83546 A1 1.93648 -0.01105 -0.03917 -0.02862 -0.06779 1.86869 A2 2.12991 0.00554 0.00787 0.00312 0.01086 2.14077 A3 2.10613 0.00332 0.00792 0.01191 0.01969 2.12582 A4 2.04704 -0.00887 -0.01582 -0.01539 -0.03134 2.01570 A5 1.86730 0.00045 -0.00232 0.00048 -0.00186 1.86544 A6 2.00835 -0.00224 -0.00697 -0.00739 -0.01444 1.99391 A7 1.84539 0.00059 -0.00801 0.00970 0.00162 1.84701 A8 1.92824 0.00038 0.00428 -0.00450 -0.00036 1.92788 A9 1.92342 0.00083 0.01297 0.00439 0.01730 1.94072 A10 1.88904 0.00009 0.00090 -0.00163 -0.00098 1.88807 A11 1.84539 0.00040 0.00008 0.00394 0.00402 1.84941 A12 1.94933 0.00232 0.01267 -0.00014 0.01250 1.96183 A13 2.00473 -0.00428 -0.00539 -0.01679 -0.02229 1.98244 A14 1.84985 0.00056 -0.00747 0.00748 -0.00042 1.84943 A15 1.92022 0.00115 -0.00198 0.00416 0.00230 1.92253 A16 1.90306 -0.00044 0.01084 -0.00170 0.00914 1.91219 A17 1.82906 0.00066 -0.00888 0.00819 -0.00094 1.82812 A18 1.85562 0.00101 -0.00042 0.00595 0.00552 1.86114 A19 1.96557 -0.00107 0.00216 -0.00610 -0.00378 1.96179 A20 1.97990 -0.00155 -0.01091 -0.00189 -0.01296 1.96694 A21 1.83598 0.00013 -0.00493 -0.00070 -0.00608 1.82990 A22 1.94047 0.00249 0.00935 0.00802 0.01740 1.95787 A23 1.89863 0.00075 0.01318 0.00189 0.01517 1.91380 A24 1.83354 -0.00077 -0.00882 -0.00123 -0.01054 1.82300 A25 1.83979 0.00001 -0.00017 0.00082 0.00065 1.84043 A26 1.86513 0.00127 0.00233 0.00371 0.00604 1.87117 A27 1.89819 -0.00085 -0.00431 0.00034 -0.00409 1.89411 A28 2.08488 0.00093 0.00125 -0.00190 -0.00071 2.08417 A29 1.88998 0.00055 0.00634 0.00329 0.00954 1.89952 A30 1.82741 -0.00085 -0.00433 -0.00565 -0.01000 1.81740 A31 1.91226 0.00158 0.01455 0.00691 0.02135 1.93362 A32 1.84617 -0.00124 -0.01192 -0.00226 -0.01407 1.83209 A33 2.09194 0.00241 0.00460 0.01071 0.01526 2.10720 A34 2.04723 -0.00753 -0.01371 -0.01226 -0.02602 2.02122 A35 2.14295 0.00508 0.00886 0.00119 0.01000 2.15295 A36 1.92375 -0.01142 -0.04256 -0.02911 -0.07167 1.85208 D1 0.02393 -0.00079 -0.00469 -0.01982 -0.02445 -0.00053 D2 -3.10236 -0.00012 -0.00182 0.00690 0.00503 -3.09734 D3 -0.96606 -0.00027 0.00416 0.00952 0.01373 -0.95233 D4 -3.11540 0.00040 0.00514 0.01992 0.02509 -3.09032 D5 1.08413 0.00119 0.01404 0.01955 0.03356 1.11768 D6 2.16045 -0.00091 0.00132 -0.01689 -0.01555 2.14491 D7 0.01111 -0.00024 0.00231 -0.00649 -0.00419 0.00691 D8 -2.07255 0.00055 0.01121 -0.00686 0.00428 -2.06827 D9 0.97849 0.00048 -0.01933 -0.01276 -0.03208 0.94641 D10 -3.10649 -0.00177 -0.02683 -0.02458 -0.05152 3.12517 D11 -1.01975 -0.00088 -0.01522 -0.02667 -0.04178 -1.06153 D12 1.22275 -0.00001 0.06472 -0.19254 -0.12781 1.09494 D13 -2.85811 0.00003 0.06850 -0.20088 -0.13248 -2.99059 D14 -0.84770 -0.00109 0.04937 -0.19498 -0.14555 -0.99324 D15 -0.89378 0.00072 0.06949 -0.18436 -0.11485 -1.00863 D16 1.30854 0.00075 0.07326 -0.19270 -0.11952 1.18902 D17 -2.96422 -0.00036 0.05414 -0.18680 -0.13259 -3.09681 D18 -3.00115 -0.00059 0.05068 -0.18599 -0.13530 -3.13645 D19 -0.79883 -0.00055 0.05445 -0.19433 -0.13996 -0.93879 D20 1.21159 -0.00167 0.03533 -0.18843 -0.15303 1.05856 D21 -1.15788 -0.00142 0.00116 0.00088 0.00191 -1.15597 D22 2.87745 0.00154 0.00001 0.02003 0.01999 2.89745 D23 0.88059 0.00037 0.00561 0.00892 0.01471 0.89530 D24 -0.99071 0.00014 0.00622 0.19071 0.19698 -0.79372 D25 3.06907 -0.00105 0.00067 0.18648 0.18723 -3.02688 D26 1.07462 0.00056 0.02022 0.18930 0.20950 1.28412 D27 1.22654 0.00085 0.01750 0.18054 0.19807 1.42461 D28 -0.99686 -0.00035 0.01195 0.17632 0.18832 -0.80854 D29 -2.99132 0.00127 0.03151 0.17914 0.21059 -2.78073 D30 -3.01311 0.00125 0.02438 0.18503 0.20937 -2.80373 D31 1.04667 0.00006 0.01882 0.18080 0.19962 1.24629 D32 -0.94778 0.00167 0.03838 0.18362 0.22189 -0.72589 D33 -3.12879 0.00225 0.03868 0.08887 0.12751 -3.00128 D34 -0.88466 0.00134 0.03346 0.08800 0.12131 -0.76334 D35 1.12622 0.00224 0.03534 0.09211 0.12764 1.25385 D36 -2.97223 -0.00045 -0.02977 0.05216 0.02222 -2.95001 D37 1.21700 0.00076 -0.02109 0.06089 0.03964 1.25663 D38 -0.89540 0.00129 -0.01127 0.06251 0.05111 -0.84429 D39 1.07452 0.00019 -0.03180 0.05525 0.02344 1.09796 D40 -1.01943 0.00139 -0.02311 0.06398 0.04085 -0.97858 D41 -3.13184 0.00192 -0.01329 0.06560 0.05233 -3.07951 D42 -0.97632 -0.00151 -0.04709 0.04966 0.00271 -0.97360 D43 -3.07027 -0.00031 -0.03841 0.05839 0.02013 -3.05014 D44 1.10051 0.00022 -0.02858 0.06001 0.03160 1.13211 D45 1.07939 0.00136 0.02472 0.05017 0.07491 1.15430 D46 -2.95656 0.00143 0.02070 0.04441 0.06525 -2.89131 D47 -0.98342 0.00028 0.01137 0.04203 0.05324 -0.93017 D48 -2.73522 0.00119 0.01891 0.08805 0.10696 -2.62826 D49 0.45459 0.00177 0.02532 0.09602 0.12133 0.57592 D50 1.41857 0.00240 0.02745 0.09355 0.12102 1.53959 D51 -1.67480 0.00298 0.03385 0.10152 0.13539 -1.53941 D52 -0.60105 0.00153 0.01816 0.08923 0.10737 -0.49367 D53 2.58877 0.00211 0.02457 0.09720 0.12174 2.71051 D54 -3.10893 -0.00130 -0.00913 -0.01966 -0.02879 -3.13773 D55 0.08240 -0.00061 -0.00242 -0.01171 -0.01413 0.06828 Item Value Threshold Converged? Maximum Force 0.027918 0.002500 NO RMS Force 0.005248 0.001667 NO Maximum Displacement 0.715955 0.010000 NO RMS Displacement 0.158350 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.240741 0.000000 3 C 1.216082 1.336948 0.000000 4 C 2.401909 2.424421 1.527343 0.000000 5 O 2.816465 3.374389 2.364888 1.415666 0.000000 6 C 3.711018 2.741485 2.574801 1.538539 2.427726 7 O 4.176360 2.838561 3.051789 2.459029 2.872876 8 C 4.955528 4.257520 3.933806 2.566486 3.055196 9 O 5.194192 4.992262 4.377671 2.881595 2.701268 10 O 7.366298 6.444791 6.310975 4.985220 5.347494 11 C 6.253245 5.133311 5.132226 3.938769 4.404425 12 C 6.851062 5.619831 5.736835 4.664358 4.823243 13 O 7.699285 6.207937 6.542733 5.632642 5.888069 14 O 6.755487 5.848092 5.764651 4.635546 4.395855 15 H 2.280682 0.973057 1.870277 3.244401 4.064826 16 H 2.707750 3.096007 2.114395 1.103795 2.086234 17 H 2.435186 3.646379 2.436106 1.925064 0.972041 18 H 3.915305 2.591033 2.747428 2.125668 3.340194 19 H 3.825725 2.151103 2.717539 2.652767 3.217234 20 H 5.134044 4.567117 4.181649 2.860668 3.595052 21 H 6.142039 5.898133 5.323166 3.817025 3.643563 22 H 7.392949 6.523815 6.364109 5.061282 5.597037 23 H 6.341135 4.921040 5.160806 4.193446 4.933914 24 H 7.387317 6.390271 6.410448 5.405476 5.093811 6 7 8 9 10 6 C 0.000000 7 O 1.419488 0.000000 8 C 1.528864 2.418209 0.000000 9 O 2.443587 3.082362 1.410624 0.000000 10 O 3.785019 4.225181 2.419993 2.890570 0.000000 11 C 2.557644 2.830811 1.543638 2.452874 1.436765 12 C 3.304368 2.880282 2.652364 3.086553 2.339117 13 O 4.187100 3.571510 3.716372 4.295362 3.033028 14 O 3.578008 3.041158 2.955645 2.783112 3.047505 15 H 3.711760 3.715298 5.226388 5.916962 7.413689 16 H 2.155244 3.383769 2.747727 3.057346 5.043176 17 H 3.252244 3.749341 3.914373 3.503093 6.215588 18 H 1.103407 2.069117 2.100853 3.312876 4.012455 19 H 1.935352 0.970497 3.234369 3.965740 5.080119 20 H 2.107005 3.302066 1.110109 2.067731 2.559259 21 H 3.251246 3.838576 1.914452 0.971998 2.393414 22 H 3.949013 4.645209 2.609198 3.245310 0.970889 23 H 2.704461 2.949953 2.164654 3.377769 2.095868 24 H 4.356425 3.573852 3.890322 3.721659 3.816657 11 12 13 14 15 11 C 0.000000 12 C 1.528146 0.000000 13 O 2.391161 1.217120 0.000000 14 O 2.418862 1.324264 2.237734 0.000000 15 H 6.094461 6.529831 7.062423 6.730576 0.000000 16 H 4.223149 5.218947 6.224208 5.275055 3.839966 17 H 5.327371 5.793555 6.859225 5.332904 4.163699 18 H 2.825458 3.780442 4.461930 4.356115 3.524147 19 H 3.658602 3.710135 4.217425 3.929152 2.930102 20 H 2.114329 3.519718 4.480686 3.970213 5.507316 21 H 2.461376 3.077188 4.251121 2.797369 6.838269 22 H 1.957649 3.180716 3.812047 3.944780 7.480902 23 H 1.098923 2.100121 2.487977 3.248573 5.843317 24 H 3.230252 1.846932 2.265600 0.971286 7.218202 16 17 18 19 20 16 H 0.000000 17 H 2.308613 0.000000 18 H 2.432056 4.033036 0.000000 19 H 3.622438 3.948037 2.237879 0.000000 20 H 2.611173 4.300349 2.227693 3.972728 0.000000 21 H 3.873529 4.401146 3.996819 4.766130 2.352360 22 H 4.926172 6.398507 3.976918 5.428258 2.318090 23 H 4.462023 5.830048 2.549109 3.560999 2.453580 24 H 6.130707 6.009758 5.106467 4.349993 4.914128 21 22 23 24 21 H 0.000000 22 H 2.793619 0.000000 23 H 3.491071 2.290383 0.000000 24 H 3.721690 4.750752 3.919423 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.199849 -0.160908 0.083217 2 8 0 -2.891435 1.514294 -0.625778 3 6 0 -3.100600 0.254666 -0.229524 4 6 0 -1.852485 -0.620604 -0.135256 5 8 0 -1.789931 -1.105707 1.193229 6 6 0 -0.545341 0.101028 -0.506370 7 8 0 -0.254661 1.178871 0.370387 8 6 0 0.660600 -0.832897 -0.610847 9 8 0 0.733830 -1.739067 0.467740 10 8 0 3.008584 -1.022231 -1.165366 11 6 0 1.986657 -0.071889 -0.823590 12 6 0 2.589223 0.723919 0.333490 13 8 0 3.268133 1.711720 0.122038 14 8 0 2.384512 0.226511 1.543595 15 1 0 -3.752274 1.967392 -0.603459 16 1 0 -2.007263 -1.443994 -0.853891 17 1 0 -2.646721 -1.532413 1.362631 18 1 0 -0.691513 0.486482 -1.529877 19 1 0 -0.945792 1.845531 0.229790 20 1 0 0.506678 -1.391329 -1.557844 21 1 0 1.591295 -2.186706 0.372073 22 1 0 2.775966 -1.395369 -2.030976 23 1 0 1.849615 0.660794 -1.631072 24 1 0 2.818236 0.836405 2.162714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3810758 0.3723097 0.3463859 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1011.6932741690 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.393302645 A.U. after 15 cycles Convg = 0.8158D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015088070 RMS 0.002715153 Step number 5 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.50D-01 RLast= 8.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00219 0.00477 0.00719 0.01194 0.01321 Eigenvalues --- 0.01330 0.01336 0.01357 0.01441 0.02078 Eigenvalues --- 0.02292 0.03806 0.03954 0.03982 0.04131 Eigenvalues --- 0.04630 0.04924 0.04995 0.05238 0.05443 Eigenvalues --- 0.05544 0.07087 0.07272 0.08481 0.09049 Eigenvalues --- 0.15712 0.16000 0.16002 0.16007 0.16008 Eigenvalues --- 0.16507 0.17721 0.18111 0.18693 0.19111 Eigenvalues --- 0.19754 0.19984 0.21502 0.23726 0.24982 Eigenvalues --- 0.25142 0.25638 0.26579 0.26942 0.28134 Eigenvalues --- 0.30348 0.34211 0.34286 0.34354 0.34418 Eigenvalues --- 0.35927 0.37843 0.41115 0.41279 0.41400 Eigenvalues --- 0.41613 0.51255 0.51352 0.51432 0.51810 Eigenvalues --- 0.61886 0.76858 0.83445 0.92498 0.93952 Eigenvalues --- 0.994601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.726 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.12617 -0.12617 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.805 Iteration 1 RMS(Cart)= 0.14791975 RMS(Int)= 0.01188092 Iteration 2 RMS(Cart)= 0.02537608 RMS(Int)= 0.00020712 Iteration 3 RMS(Cart)= 0.00036422 RMS(Int)= 0.00006887 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006887 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29806 -0.00598 -0.00134 -0.01460 -0.01594 2.28212 R2 2.52647 0.01509 0.00386 0.04186 0.04572 2.57218 R3 1.83881 0.00436 0.00262 0.02254 0.02515 1.86397 R4 2.88626 0.00491 0.00311 0.03114 0.03425 2.92050 R5 2.67522 -0.00190 -0.00095 -0.01118 -0.01213 2.66309 R6 2.90742 0.00243 -0.00143 -0.00037 -0.00179 2.90563 R7 2.08587 0.00038 0.00037 0.00303 0.00340 2.08927 R8 1.83689 0.00035 -0.00018 -0.00007 -0.00025 1.83664 R9 2.68244 -0.00088 -0.00098 -0.01060 -0.01158 2.67086 R10 2.88913 0.00488 -0.00126 0.01500 0.01374 2.90287 R11 2.08514 0.00022 0.00023 0.00133 0.00156 2.08670 R12 1.83397 -0.00016 -0.00008 -0.00008 -0.00016 1.83382 R13 2.66569 -0.00295 -0.00151 -0.01853 -0.02004 2.64565 R14 2.91705 -0.00083 -0.00110 -0.00874 -0.00984 2.90722 R15 2.09780 0.00062 0.00072 0.00613 0.00685 2.10465 R16 1.83681 0.00103 -0.00011 0.00184 0.00173 1.83854 R17 2.71509 0.00018 0.00019 0.00080 0.00099 2.71608 R18 1.83471 0.00003 -0.00023 -0.00080 -0.00103 1.83368 R19 2.88778 0.00272 0.00304 0.02508 0.02812 2.91590 R20 2.07666 -0.00076 0.00003 -0.00256 -0.00253 2.07413 R21 2.30002 -0.00611 -0.00137 -0.01504 -0.01641 2.28361 R22 2.50250 0.01369 0.00349 0.03790 0.04139 2.54388 R23 1.83546 0.00476 0.00267 0.02345 0.02612 1.86158 A1 1.86869 -0.00014 -0.00689 -0.03448 -0.04137 1.82732 A2 2.14077 -0.00144 0.00110 -0.00214 -0.00112 2.13965 A3 2.12582 0.00129 0.00200 0.01870 0.02061 2.14643 A4 2.01570 0.00019 -0.00318 -0.01556 -0.01883 1.99687 A5 1.86544 -0.00237 -0.00019 -0.01147 -0.01158 1.85386 A6 1.99391 -0.00046 -0.00147 -0.01071 -0.01219 1.98172 A7 1.84701 0.00014 0.00017 -0.00205 -0.00194 1.84507 A8 1.92788 0.00317 -0.00004 0.01577 0.01563 1.94351 A9 1.94072 0.00029 0.00176 0.01501 0.01673 1.95745 A10 1.88807 -0.00088 -0.00010 -0.00646 -0.00674 1.88133 A11 1.84941 0.00088 0.00041 0.00911 0.00952 1.85892 A12 1.96183 0.00041 0.00127 0.01002 0.01129 1.97311 A13 1.98244 0.00567 -0.00226 0.00975 0.00747 1.98991 A14 1.84943 -0.00221 -0.00004 -0.01014 -0.01018 1.83926 A15 1.92253 -0.00447 0.00023 -0.00716 -0.00700 1.91552 A16 1.91219 0.00165 0.00093 0.00382 0.00474 1.91694 A17 1.82812 -0.00109 -0.00010 -0.00772 -0.00782 1.82031 A18 1.86114 0.00105 0.00056 0.01077 0.01133 1.87247 A19 1.96179 0.00381 -0.00038 0.01749 0.01712 1.97891 A20 1.96694 -0.00532 -0.00132 -0.02085 -0.02222 1.94473 A21 1.82990 0.00149 -0.00062 0.00650 0.00559 1.83550 A22 1.95787 0.00067 0.00177 0.00652 0.00841 1.96628 A23 1.91380 -0.00147 0.00154 0.00004 0.00152 1.91532 A24 1.82300 0.00068 -0.00107 -0.01149 -0.01262 1.81039 A25 1.84043 0.00041 0.00007 0.00319 0.00326 1.84369 A26 1.87117 0.00074 0.00061 0.00797 0.00859 1.87976 A27 1.89411 0.00014 -0.00042 0.00022 -0.00032 1.89379 A28 2.08417 -0.00153 -0.00007 -0.00785 -0.00796 2.07621 A29 1.89952 0.00083 0.00097 0.00791 0.00878 1.90830 A30 1.81740 0.00064 -0.00102 -0.00728 -0.00832 1.80908 A31 1.93362 0.00037 0.00217 0.01685 0.01894 1.95256 A32 1.83209 -0.00038 -0.00143 -0.00827 -0.00963 1.82246 A33 2.10720 0.00292 0.00155 0.02222 0.02363 2.13083 A34 2.02122 -0.00340 -0.00264 -0.02690 -0.02968 1.99154 A35 2.15295 0.00047 0.00102 0.00307 0.00396 2.15691 A36 1.85208 -0.00039 -0.00728 -0.03646 -0.04375 1.80833 D1 -0.00053 0.00043 -0.00248 0.00317 0.00059 0.00006 D2 -3.09734 -0.00071 0.00051 -0.02227 -0.02166 -3.11900 D3 -0.95233 0.00083 0.00140 0.02020 0.02160 -0.93072 D4 -3.09032 -0.00119 0.00255 0.01540 0.01787 -3.07245 D5 1.11768 0.00007 0.00341 0.03089 0.03427 1.15195 D6 2.14491 0.00188 -0.00158 0.04484 0.04333 2.18824 D7 0.00691 -0.00013 -0.00043 0.04003 0.03960 0.04651 D8 -2.06827 0.00113 0.00043 0.05552 0.05599 -2.01228 D9 0.94641 -0.00081 -0.00326 -0.05253 -0.05580 0.89061 D10 3.12517 -0.00096 -0.00523 -0.06352 -0.06890 3.05628 D11 -1.06153 0.00023 -0.00424 -0.05131 -0.05540 -1.11693 D12 1.09494 0.00156 -0.01298 0.23965 0.22658 1.32151 D13 -2.99059 0.00047 -0.01346 0.24629 0.23281 -2.75778 D14 -0.99324 0.00072 -0.01479 0.23580 0.22097 -0.77227 D15 -1.00863 0.00261 -0.01167 0.25035 0.23866 -0.76998 D16 1.18902 0.00152 -0.01214 0.25699 0.24489 1.43391 D17 -3.09681 0.00177 -0.01347 0.24649 0.23305 -2.86376 D18 -3.13645 0.00086 -0.01374 0.22622 0.21247 -2.92398 D19 -0.93879 -0.00023 -0.01422 0.23286 0.21870 -0.72009 D20 1.05856 0.00002 -0.01555 0.22237 0.20687 1.26542 D21 -1.15597 0.00191 0.00019 0.01891 0.01907 -1.13691 D22 2.89745 -0.00239 0.00203 0.00381 0.00585 2.90329 D23 0.89530 0.00049 0.00149 0.01495 0.01648 0.91179 D24 -0.79372 -0.00154 0.02001 -0.00266 0.01729 -0.77643 D25 -3.02688 -0.00119 0.01902 -0.00884 0.01020 -3.01668 D26 1.28412 -0.00036 0.02128 0.01072 0.03206 1.31618 D27 1.42461 -0.00018 0.02012 0.01263 0.03266 1.45728 D28 -0.80854 0.00016 0.01913 0.00645 0.02557 -0.78297 D29 -2.78073 0.00100 0.02139 0.02602 0.04743 -2.73329 D30 -2.80373 -0.00104 0.02127 0.00934 0.03056 -2.77318 D31 1.24629 -0.00069 0.02028 0.00315 0.02347 1.26976 D32 -0.72589 0.00014 0.02254 0.02272 0.04533 -0.68056 D33 -3.00128 0.00340 0.01295 0.18171 0.19460 -2.80668 D34 -0.76334 -0.00012 0.01232 0.17339 0.18575 -0.57759 D35 1.25385 0.00020 0.01297 0.16313 0.17612 1.42998 D36 -2.95001 -0.00059 0.00226 -0.12031 -0.11815 -3.06816 D37 1.25663 -0.00050 0.00403 -0.10527 -0.10134 1.15529 D38 -0.84429 0.00043 0.00519 -0.09509 -0.08996 -0.93425 D39 1.09796 -0.00189 0.00238 -0.13228 -0.12992 0.96804 D40 -0.97858 -0.00180 0.00415 -0.11723 -0.11311 -1.09169 D41 -3.07951 -0.00087 0.00532 -0.10706 -0.10173 3.10195 D42 -0.97360 -0.00090 0.00028 -0.12874 -0.12838 -1.10199 D43 -3.05014 -0.00081 0.00205 -0.11370 -0.11157 3.12147 D44 1.13211 0.00012 0.00321 -0.10352 -0.10019 1.03192 D45 1.15430 0.00139 0.00761 0.09310 0.10075 1.25505 D46 -2.89131 0.00002 0.00663 0.07922 0.08590 -2.80541 D47 -0.93017 0.00007 0.00541 0.07318 0.07850 -0.85168 D48 -2.62826 0.00123 0.01087 0.17465 0.18548 -2.44278 D49 0.57592 0.00139 0.01233 0.20228 0.21466 0.79058 D50 1.53959 0.00150 0.01229 0.18526 0.19749 1.73708 D51 -1.53941 0.00166 0.01375 0.21289 0.22667 -1.31274 D52 -0.49367 0.00098 0.01091 0.17298 0.18386 -0.30981 D53 2.71051 0.00113 0.01237 0.20062 0.21304 2.92355 D54 -3.13773 -0.00077 -0.00293 -0.04636 -0.04914 3.09632 D55 0.06828 -0.00070 -0.00144 -0.01864 -0.02022 0.04806 Item Value Threshold Converged? Maximum Force 0.015088 0.002500 NO RMS Force 0.002715 0.001667 NO Maximum Displacement 0.575818 0.010000 NO RMS Displacement 0.164529 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.254330 0.000000 3 C 1.207646 1.361141 0.000000 4 C 2.424636 2.445403 1.545465 0.000000 5 O 2.821614 3.401091 2.364536 1.409249 0.000000 6 C 3.714582 2.728225 2.578969 1.537591 2.434801 7 O 4.275935 3.066944 3.181919 2.462436 2.782941 8 C 4.961541 4.196930 3.923243 2.578041 3.217041 9 O 5.277629 5.041673 4.437751 2.904061 2.975260 10 O 7.366592 6.362163 6.294244 4.993010 5.486938 11 C 6.238212 5.055843 5.107201 3.928656 4.501505 12 C 6.826416 5.589219 5.708911 4.600134 4.825666 13 O 7.524500 6.018012 6.372671 5.461761 5.751874 14 O 6.930944 6.069575 5.934374 4.692137 4.528639 15 H 2.262809 0.986368 1.872675 3.261686 4.084482 16 H 2.746550 3.097111 2.129880 1.105596 2.093654 17 H 2.418427 3.650047 2.411023 1.925873 0.971907 18 H 3.823052 2.367251 2.640390 2.117598 3.322123 19 H 3.924851 2.473683 2.867457 2.658049 3.040266 20 H 5.090685 4.370917 4.105797 2.895856 3.811471 21 H 6.243614 5.914611 5.384356 3.860516 3.918456 22 H 7.455676 6.452743 6.402005 5.163319 5.839580 23 H 6.314232 4.810603 5.130519 4.208877 5.018781 24 H 7.551363 6.616788 6.568742 5.436355 5.172713 6 7 8 9 10 6 C 0.000000 7 O 1.413361 0.000000 8 C 1.536134 2.413442 0.000000 9 O 2.454962 3.104088 1.400018 0.000000 10 O 3.784433 4.161030 2.415832 2.819828 0.000000 11 C 2.540268 2.784623 1.538433 2.446709 1.437290 12 C 3.226820 2.735810 2.654503 3.140656 2.343863 13 O 4.013115 3.300718 3.681622 4.328980 3.137515 14 O 3.620802 3.058373 3.007897 2.874372 2.915437 15 H 3.709638 3.964647 5.175425 5.983631 7.339817 16 H 2.150679 3.372285 2.666276 2.887852 4.987380 17 H 3.258782 3.675839 4.061937 3.755631 6.360985 18 H 1.104233 2.067826 2.101606 3.309446 4.049544 19 H 1.937605 0.970413 3.237950 3.989122 5.034872 20 H 2.120210 3.295958 1.113734 2.062458 2.607381 21 H 3.243856 3.771696 1.908098 0.972914 2.270604 22 H 4.029323 4.653648 2.660184 3.213441 0.970343 23 H 2.724542 2.967244 2.165577 3.372735 2.108539 24 H 4.369378 3.549933 3.936001 3.829340 3.707828 11 12 13 14 15 11 C 0.000000 12 C 1.543028 0.000000 13 O 2.412946 1.208437 0.000000 14 O 2.426910 1.346164 2.252126 0.000000 15 H 6.031578 6.529627 6.896720 7.000253 0.000000 16 H 4.156815 5.105119 6.049366 5.216291 3.837061 17 H 5.419771 5.796579 6.718878 5.468851 4.149490 18 H 2.812063 3.700846 4.277394 4.394426 3.320111 19 H 3.619476 3.548836 3.893563 3.933459 3.261929 20 H 2.102469 3.523595 4.451507 4.017698 5.304196 21 H 2.397774 3.040312 4.230644 2.713349 6.874158 22 H 1.963548 3.180455 3.880114 3.847649 7.406617 23 H 1.097583 2.104541 2.479578 3.284678 5.740307 24 H 3.235874 1.845723 2.247421 0.985108 7.503876 16 17 18 19 20 16 H 0.000000 17 H 2.345200 0.000000 18 H 2.503881 4.010158 0.000000 19 H 3.667311 3.787879 2.251652 0.000000 20 H 2.592627 4.511332 2.218843 3.977678 0.000000 21 H 3.782338 4.689845 3.995571 4.710726 2.419937 22 H 4.984846 6.652800 4.094066 5.464147 2.426015 23 H 4.456540 5.907259 2.564797 3.588107 2.405289 24 H 6.062037 6.096529 5.110880 4.299655 4.956828 21 22 23 24 21 H 0.000000 22 H 2.736767 0.000000 23 H 3.430728 2.288341 0.000000 24 H 3.668944 4.660143 3.943010 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.214590 -0.159100 0.053005 2 8 0 -2.882810 1.438411 -0.816664 3 6 0 -3.109565 0.220976 -0.251742 4 6 0 -1.834237 -0.616610 -0.005875 5 8 0 -1.846053 -0.959630 1.360940 6 6 0 -0.536464 0.113771 -0.388644 7 8 0 -0.158597 1.099743 0.550857 8 6 0 0.649821 -0.822450 -0.664189 9 8 0 0.780796 -1.846495 0.281448 10 8 0 2.997869 -0.956358 -1.216443 11 6 0 1.954170 -0.032198 -0.866553 12 6 0 2.545428 0.751192 0.324099 13 8 0 3.036113 1.847479 0.191050 14 8 0 2.564130 0.062403 1.480550 15 1 0 -3.775688 1.851470 -0.887888 16 1 0 -1.927969 -1.503623 -0.659147 17 1 0 -2.720851 -1.342421 1.542061 18 1 0 -0.743365 0.586342 -1.364964 19 1 0 -0.841684 1.788857 0.536148 20 1 0 0.447988 -1.260862 -1.667912 21 1 0 1.696144 -2.165349 0.197592 22 1 0 2.831009 -1.260597 -2.122623 23 1 0 1.802259 0.726807 -1.644707 24 1 0 3.002370 0.679655 2.110933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3447601 0.3712815 0.3488683 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1009.1248649875 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.396306733 A.U. after 13 cycles Convg = 0.9042D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007194192 RMS 0.001851562 Step number 6 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.93D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00254 0.00528 0.00621 0.01168 0.01321 Eigenvalues --- 0.01330 0.01337 0.01354 0.01426 0.02094 Eigenvalues --- 0.02291 0.03787 0.03965 0.03982 0.04255 Eigenvalues --- 0.04719 0.04962 0.05089 0.05260 0.05503 Eigenvalues --- 0.05721 0.07004 0.07291 0.08434 0.09012 Eigenvalues --- 0.15876 0.16002 0.16006 0.16007 0.16030 Eigenvalues --- 0.17500 0.17687 0.18152 0.18619 0.18992 Eigenvalues --- 0.19991 0.20222 0.21768 0.23604 0.25018 Eigenvalues --- 0.25219 0.26266 0.26752 0.27124 0.28955 Eigenvalues --- 0.30263 0.34248 0.34321 0.34346 0.34429 Eigenvalues --- 0.36879 0.38183 0.41184 0.41362 0.41401 Eigenvalues --- 0.41648 0.51252 0.51353 0.51434 0.51812 Eigenvalues --- 0.64955 0.76858 0.82782 0.92507 0.93966 Eigenvalues --- 0.996081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.67428 0.21249 0.19769 -0.08179 0.06893 DIIS coeff's: -0.07160 Cosine: 0.952 > 0.620 Length: 0.892 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.14836539 RMS(Int)= 0.00549653 Iteration 2 RMS(Cart)= 0.01045978 RMS(Int)= 0.00006338 Iteration 3 RMS(Cart)= 0.00004217 RMS(Int)= 0.00006098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006098 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28212 0.00359 0.00671 -0.00543 0.00128 2.28339 R2 2.57218 -0.00185 -0.00722 0.00910 0.00187 2.57406 R3 1.86397 -0.00719 -0.00055 -0.00380 -0.00435 1.85961 R4 2.92050 -0.00243 -0.00740 0.00697 -0.00043 2.92008 R5 2.66309 0.00095 0.00399 -0.00292 0.00108 2.66417 R6 2.90563 0.00124 0.00013 0.00451 0.00464 2.91026 R7 2.08927 -0.00088 -0.00045 -0.00078 -0.00123 2.08805 R8 1.83664 0.00018 -0.00068 0.00067 -0.00002 1.83662 R9 2.67086 0.00135 0.00457 -0.00193 0.00264 2.67350 R10 2.90287 -0.00029 -0.00678 0.00763 0.00085 2.90372 R11 2.08670 -0.00161 0.00023 -0.00280 -0.00257 2.08413 R12 1.83382 0.00001 -0.00080 0.00028 -0.00052 1.83330 R13 2.64565 0.00270 0.00698 -0.00283 0.00416 2.64981 R14 2.90722 0.00187 0.00267 0.00142 0.00409 2.91131 R15 2.10465 -0.00100 -0.00151 0.00020 -0.00131 2.10335 R16 1.83854 0.00039 -0.00154 0.00182 0.00028 1.83882 R17 2.71608 -0.00050 0.00058 -0.00088 -0.00030 2.71578 R18 1.83368 0.00067 -0.00045 0.00098 0.00053 1.83422 R19 2.91590 -0.00511 -0.00481 -0.00123 -0.00604 2.90986 R20 2.07413 -0.00066 0.00140 -0.00261 -0.00121 2.07292 R21 2.28361 0.00229 0.00714 -0.00660 0.00053 2.28415 R22 2.54388 -0.00020 -0.00677 0.00921 0.00244 2.54632 R23 1.86158 -0.00698 -0.00119 -0.00305 -0.00424 1.85735 A1 1.82732 0.00476 0.00835 0.00386 0.01222 1.83954 A2 2.13965 -0.00125 0.00651 -0.00894 -0.00247 2.13718 A3 2.14643 -0.00183 -0.00863 0.00444 -0.00423 2.14220 A4 1.99687 0.00306 0.00199 0.00419 0.00614 2.00301 A5 1.85386 0.00124 0.00338 0.00028 0.00368 1.85754 A6 1.98172 0.00192 0.00327 0.00523 0.00848 1.99020 A7 1.84507 -0.00040 -0.00143 -0.00018 -0.00163 1.84344 A8 1.94351 -0.00256 -0.00359 -0.00093 -0.00458 1.93893 A9 1.95745 -0.00038 -0.00415 -0.00175 -0.00595 1.95150 A10 1.88133 0.00032 0.00269 -0.00254 0.00002 1.88135 A11 1.85892 -0.00042 -0.00398 0.00231 -0.00167 1.85725 A12 1.97311 0.00038 -0.00135 -0.00132 -0.00284 1.97028 A13 1.98991 -0.00299 -0.00186 -0.00843 -0.01045 1.97946 A14 1.83926 0.00123 0.00151 0.00621 0.00755 1.84680 A15 1.91552 0.00048 0.00163 -0.01135 -0.00975 1.90577 A16 1.91694 -0.00031 0.00001 0.01064 0.01069 1.92763 A17 1.82031 0.00138 0.00051 0.00683 0.00728 1.82759 A18 1.87247 0.00133 -0.00454 0.00975 0.00521 1.87768 A19 1.97891 -0.00314 -0.00449 -0.00696 -0.01141 1.96750 A20 1.94473 0.00332 0.00617 -0.00195 0.00409 1.94882 A21 1.83550 -0.00008 -0.00275 0.00543 0.00255 1.83805 A22 1.96628 -0.00065 -0.00252 -0.00328 -0.00583 1.96046 A23 1.91532 0.00089 0.00139 0.00554 0.00702 1.92234 A24 1.81039 -0.00004 0.00305 0.00310 0.00595 1.81634 A25 1.84369 0.00180 -0.00135 0.00908 0.00773 1.85142 A26 1.87976 -0.00003 -0.00238 0.00326 0.00088 1.88064 A27 1.89379 0.00004 -0.00149 -0.00217 -0.00363 1.89016 A28 2.07621 -0.00269 0.00399 -0.01318 -0.00922 2.06699 A29 1.90830 0.00070 -0.00247 0.00710 0.00470 1.91300 A30 1.80908 0.00153 0.00269 -0.00039 0.00227 1.81136 A31 1.95256 -0.00075 -0.00456 0.00559 0.00105 1.95361 A32 1.82246 0.00116 0.00150 0.00355 0.00507 1.82753 A33 2.13083 0.00338 -0.01016 0.02047 0.01034 2.14117 A34 1.99154 -0.00305 0.00561 -0.01827 -0.01264 1.97890 A35 2.15691 -0.00030 0.00526 -0.00299 0.00227 2.15918 A36 1.80833 0.00651 0.00881 0.00995 0.01875 1.82709 D1 0.00006 -0.00039 0.00147 -0.01037 -0.00892 -0.00886 D2 -3.11900 0.00056 0.00598 0.00441 0.01040 -3.10860 D3 -0.93072 0.00026 -0.00784 0.03538 0.02755 -0.90317 D4 -3.07245 0.00141 -0.00774 0.03308 0.02535 -3.04709 D5 1.15195 0.00023 -0.01168 0.03342 0.02170 1.17365 D6 2.18824 -0.00069 -0.01216 0.02034 0.00820 2.19644 D7 0.04651 0.00046 -0.01206 0.01804 0.00600 0.05251 D8 -2.01228 -0.00072 -0.01600 0.01838 0.00235 -2.00993 D9 0.89061 -0.00036 0.01772 -0.02490 -0.00717 0.88344 D10 3.05628 0.00126 0.02181 -0.01881 0.00296 3.05924 D11 -1.11693 -0.00041 0.01958 -0.02395 -0.00433 -1.12126 D12 1.32151 0.00003 -0.04541 -0.04248 -0.08790 1.23362 D13 -2.75778 -0.00153 -0.04580 -0.06659 -0.11242 -2.87021 D14 -0.77227 -0.00061 -0.04558 -0.05879 -0.10435 -0.87662 D15 -0.76998 -0.00106 -0.04947 -0.04584 -0.09529 -0.86526 D16 1.43391 -0.00261 -0.04986 -0.06994 -0.11982 1.31410 D17 -2.86376 -0.00170 -0.04964 -0.06215 -0.11174 -2.97550 D18 -2.92398 0.00085 -0.04362 -0.04133 -0.08496 -3.00894 D19 -0.72009 -0.00071 -0.04401 -0.06543 -0.10949 -0.82958 D20 1.26542 0.00021 -0.04379 -0.05764 -0.10141 1.16401 D21 -1.13691 -0.00172 -0.00638 -0.01088 -0.01730 -1.15420 D22 2.90329 0.00160 -0.00413 0.01095 0.00677 2.91006 D23 0.91179 -0.00014 -0.00568 0.00317 -0.00241 0.90937 D24 -0.77643 0.00042 -0.02758 -0.13378 -0.16136 -0.93779 D25 -3.01668 0.00110 -0.02562 -0.12173 -0.14735 3.11916 D26 1.31618 -0.00030 -0.03010 -0.12735 -0.15751 1.15867 D27 1.45728 -0.00105 -0.02949 -0.15194 -0.18136 1.27592 D28 -0.78297 -0.00037 -0.02753 -0.13989 -0.16735 -0.95032 D29 -2.73329 -0.00177 -0.03200 -0.14550 -0.17752 -2.91081 D30 -2.77318 -0.00044 -0.02840 -0.14127 -0.16968 -2.94286 D31 1.26976 0.00024 -0.02645 -0.12922 -0.15567 1.11409 D32 -0.68056 -0.00116 -0.03092 -0.13484 -0.16584 -0.84640 D33 -2.80668 -0.00055 -0.06936 0.10745 0.03805 -2.76864 D34 -0.57759 0.00079 -0.06685 0.09589 0.02904 -0.54855 D35 1.42998 0.00091 -0.06397 0.10126 0.03733 1.46731 D36 -3.06816 -0.00102 0.03071 -0.06636 -0.03567 -3.10383 D37 1.15529 -0.00127 0.02561 -0.05522 -0.02966 1.12563 D38 -0.93425 -0.00148 0.02277 -0.05647 -0.03376 -0.96802 D39 0.96804 0.00101 0.03369 -0.05242 -0.01871 0.94933 D40 -1.09169 0.00076 0.02859 -0.04129 -0.01270 -1.10439 D41 3.10195 0.00054 0.02575 -0.04254 -0.01681 3.08514 D42 -1.10199 0.00030 0.03145 -0.05927 -0.02776 -1.12974 D43 3.12147 0.00005 0.02635 -0.04814 -0.02175 3.09972 D44 1.03192 -0.00017 0.02351 -0.04939 -0.02585 1.00607 D45 1.25505 0.00100 -0.03597 0.05406 0.01805 1.27311 D46 -2.80541 -0.00127 -0.03050 0.03686 0.00641 -2.79900 D47 -0.85168 0.00058 -0.02918 0.04313 0.01394 -0.83773 D48 -2.44278 0.00097 -0.06884 0.12955 0.06078 -2.38200 D49 0.79058 0.00070 -0.07805 0.13920 0.06107 0.85166 D50 1.73708 0.00136 -0.07154 0.14068 0.06924 1.80633 D51 -1.31274 0.00108 -0.08076 0.15033 0.06953 -1.24321 D52 -0.30981 0.00108 -0.06818 0.13319 0.06505 -0.24476 D53 2.92355 0.00080 -0.07739 0.14284 0.06534 2.98889 D54 3.09632 0.00014 0.01688 -0.02082 -0.00416 3.09216 D55 0.04806 -0.00036 0.00782 -0.01239 -0.00434 0.04372 Item Value Threshold Converged? Maximum Force 0.007194 0.002500 NO RMS Force 0.001852 0.001667 NO Maximum Displacement 0.503156 0.010000 NO RMS Displacement 0.148555 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.254278 0.000000 3 C 1.208320 1.362133 0.000000 4 C 2.422261 2.450817 1.545239 0.000000 5 O 2.811856 3.411801 2.368049 1.409818 0.000000 6 C 3.720655 2.749051 2.587976 1.540045 2.433521 7 O 4.234340 3.003298 3.141559 2.463354 2.820174 8 C 4.971530 4.247501 3.942371 2.571688 3.137144 9 O 5.318032 5.065219 4.475412 2.957271 2.879441 10 O 7.373234 6.414591 6.310118 4.985248 5.429549 11 C 6.246008 5.081168 5.117649 3.934006 4.514403 12 C 6.830767 5.508941 5.694736 4.642312 4.955686 13 O 7.478185 5.870271 6.306106 5.464843 5.886239 14 O 6.996794 6.003073 5.970038 4.806997 4.727098 15 H 2.272913 0.984065 1.880323 3.268938 4.095347 16 H 2.749548 3.099302 2.127962 1.104947 2.089535 17 H 2.404080 3.654567 2.411035 1.925222 0.971898 18 H 3.881795 2.475194 2.702168 2.124567 3.334990 19 H 3.891185 2.379076 2.828037 2.669776 3.124684 20 H 5.070454 4.485616 4.114986 2.810714 3.613163 21 H 6.284388 5.940448 5.421665 3.907666 3.831925 22 H 7.465645 6.564340 6.432946 5.135161 5.732129 23 H 6.317084 4.875096 5.143760 4.193056 5.041149 24 H 7.603849 6.505123 6.584763 5.548027 5.404829 6 7 8 9 10 6 C 0.000000 7 O 1.414756 0.000000 8 C 1.536581 2.406644 0.000000 9 O 2.447921 2.987095 1.402219 0.000000 10 O 3.787309 4.201767 2.414339 2.802901 0.000000 11 C 2.545971 2.866548 1.540599 2.445590 1.437129 12 C 3.205918 2.776783 2.646375 3.132420 2.343260 13 O 3.964019 3.355845 3.664765 4.315663 3.173553 14 O 3.624461 3.032982 3.007105 2.863940 2.865085 15 H 3.728085 3.892109 5.225397 6.005045 7.393456 16 H 2.152359 3.379206 2.698808 3.093040 4.991712 17 H 3.258127 3.699926 3.997442 3.708983 6.306887 18 H 1.102871 2.075550 2.106707 3.328340 4.021916 19 H 1.942147 0.970139 3.235881 3.894472 5.066985 20 H 2.122088 3.316655 1.113043 2.068803 2.624490 21 H 3.237747 3.668033 1.915425 0.973060 2.251092 22 H 4.048784 4.723668 2.667378 3.205906 0.970625 23 H 2.750217 3.146734 2.170462 3.374454 2.108630 24 H 4.361667 3.518562 3.931008 3.807088 3.675387 11 12 13 14 15 11 C 0.000000 12 C 1.539832 0.000000 13 O 2.417023 1.208720 0.000000 14 O 2.415286 1.347453 2.254891 0.000000 15 H 6.054411 6.436874 6.730027 6.918000 0.000000 16 H 4.147657 5.149552 6.028279 5.381453 3.844245 17 H 5.429434 5.925006 6.844187 5.683130 4.156185 18 H 2.744185 3.559655 4.079382 4.300784 3.426494 19 H 3.675575 3.541139 3.882929 3.879976 3.161122 20 H 2.108543 3.520501 4.444941 4.014831 5.425252 21 H 2.392703 3.021742 4.219708 2.665163 6.897904 22 H 1.964206 3.178834 3.912151 3.803454 7.526643 23 H 1.096943 2.105269 2.484375 3.284280 5.805386 24 H 3.234172 1.858250 2.268526 0.982866 7.369199 16 17 18 19 20 16 H 0.000000 17 H 2.340803 0.000000 18 H 2.468648 4.025608 0.000000 19 H 3.663993 3.855237 2.264960 0.000000 20 H 2.495949 4.316098 2.286334 4.011403 0.000000 21 H 3.967580 4.644469 4.004562 4.620577 2.446896 22 H 4.944179 6.541075 4.111658 5.535549 2.453904 23 H 4.362286 5.911535 2.495633 3.742228 2.405917 24 H 6.218830 6.346411 4.993832 4.228362 4.953758 21 22 23 24 21 H 0.000000 22 H 2.732106 0.000000 23 H 3.427244 2.285339 0.000000 24 H 3.615149 4.631220 3.956991 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.220962 -0.109228 -0.015174 2 8 0 -2.839447 1.558060 -0.642336 3 6 0 -3.103301 0.276134 -0.264909 4 6 0 -1.857287 -0.627095 -0.125653 5 8 0 -1.906127 -1.176609 1.171743 6 6 0 -0.523201 0.102974 -0.368454 7 8 0 -0.194110 1.007251 0.668618 8 6 0 0.659959 -0.848985 -0.602951 9 8 0 0.803198 -1.797430 0.419866 10 8 0 3.008703 -1.031757 -1.131183 11 6 0 1.965829 -0.077347 -0.872617 12 6 0 2.543529 0.801632 0.251990 13 8 0 2.978587 1.911888 0.054352 14 8 0 2.617136 0.170085 1.439997 15 1 0 -3.712944 2.010999 -0.657583 16 1 0 -1.963995 -1.403435 -0.904637 17 1 0 -2.796707 -1.550975 1.278063 18 1 0 -0.644142 0.640171 -1.324026 19 1 0 -0.852587 1.719589 0.656240 20 1 0 0.441493 -1.357017 -1.568891 21 1 0 1.725415 -2.104638 0.375308 22 1 0 2.854378 -1.407165 -2.012866 23 1 0 1.820355 0.609097 -1.715776 24 1 0 3.039737 0.821419 2.042655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3424912 0.3750215 0.3442399 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1009.0724606249 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.398262123 A.U. after 13 cycles Convg = 0.5922D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005604121 RMS 0.001236764 Step number 7 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 6.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00160 0.00509 0.00588 0.01143 0.01314 Eigenvalues --- 0.01330 0.01334 0.01345 0.01389 0.02167 Eigenvalues --- 0.02290 0.03897 0.03963 0.03982 0.04525 Eigenvalues --- 0.04772 0.04978 0.05029 0.05326 0.05491 Eigenvalues --- 0.06015 0.06983 0.07250 0.08468 0.08956 Eigenvalues --- 0.15546 0.15986 0.16003 0.16006 0.16076 Eigenvalues --- 0.16797 0.17546 0.18008 0.18596 0.19079 Eigenvalues --- 0.19498 0.20676 0.22443 0.23649 0.24904 Eigenvalues --- 0.25341 0.26523 0.26913 0.27414 0.28452 Eigenvalues --- 0.30742 0.34179 0.34333 0.34360 0.34648 Eigenvalues --- 0.35704 0.37929 0.41181 0.41387 0.41429 Eigenvalues --- 0.42575 0.51261 0.51358 0.51418 0.51827 Eigenvalues --- 0.61934 0.76859 0.82345 0.92482 0.93956 Eigenvalues --- 0.996461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.87125 -0.86189 0.05315 -0.22954 0.15212 DIIS coeff's: 0.04670 -0.03178 Cosine: 0.960 > 0.560 Length: 1.023 GDIIS step was calculated using 7 of the last 7 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.20911099 RMS(Int)= 0.01346494 Iteration 2 RMS(Cart)= 0.02395123 RMS(Int)= 0.00014810 Iteration 3 RMS(Cart)= 0.00029721 RMS(Int)= 0.00006856 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006856 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28339 0.00233 0.00203 -0.00024 0.00179 2.28519 R2 2.57406 -0.00316 0.00026 0.00280 0.00306 2.57711 R3 1.85961 -0.00558 -0.00348 -0.00549 -0.00896 1.85065 R4 2.92008 -0.00365 -0.00206 -0.00477 -0.00684 2.91324 R5 2.66417 0.00025 0.00094 -0.00073 0.00021 2.66438 R6 2.91026 -0.00037 0.00374 -0.00204 0.00170 2.91197 R7 2.08805 -0.00001 -0.00106 0.00111 0.00005 2.08809 R8 1.83662 0.00038 0.00021 0.00040 0.00061 1.83723 R9 2.67350 -0.00070 0.00162 -0.00246 -0.00084 2.67267 R10 2.90372 -0.00078 0.00251 -0.00566 -0.00315 2.90057 R11 2.08413 -0.00001 -0.00201 0.00116 -0.00085 2.08328 R12 1.83330 0.00040 -0.00009 0.00016 0.00007 1.83336 R13 2.64981 -0.00056 0.00276 -0.00347 -0.00070 2.64911 R14 2.91131 0.00140 0.00339 0.00493 0.00832 2.91963 R15 2.10335 -0.00054 -0.00126 -0.00049 -0.00175 2.10160 R16 1.83882 0.00012 0.00045 -0.00024 0.00022 1.83903 R17 2.71578 -0.00047 -0.00046 -0.00058 -0.00104 2.71474 R18 1.83422 0.00039 0.00062 0.00021 0.00083 1.83505 R19 2.90986 -0.00361 -0.00565 -0.00578 -0.01143 2.89843 R20 2.07292 -0.00015 -0.00102 -0.00031 -0.00133 2.07159 R21 2.28415 0.00171 0.00147 -0.00095 0.00053 2.28468 R22 2.54632 -0.00176 0.00087 0.00376 0.00463 2.55095 R23 1.85735 -0.00560 -0.00338 -0.00558 -0.00896 1.84839 A1 1.83954 0.00264 0.01523 0.00114 0.01636 1.85590 A2 2.13718 0.00047 -0.00164 0.00608 0.00434 2.14152 A3 2.14220 -0.00035 -0.00463 0.00252 -0.00222 2.13998 A4 2.00301 -0.00010 0.00587 -0.00726 -0.00150 2.00151 A5 1.85754 0.00105 0.00294 0.00374 0.00667 1.86422 A6 1.99020 -0.00145 0.00667 -0.01401 -0.00732 1.98288 A7 1.84344 0.00046 0.00144 -0.00377 -0.00231 1.84114 A8 1.93893 0.00007 -0.00408 0.00706 0.00302 1.94195 A9 1.95150 -0.00055 -0.00685 0.00471 -0.00211 1.94939 A10 1.88135 0.00039 -0.00030 0.00178 0.00159 1.88293 A11 1.85725 -0.00006 -0.00102 -0.00024 -0.00125 1.85600 A12 1.97028 -0.00031 -0.00479 0.00584 0.00091 1.97119 A13 1.97946 0.00026 -0.00647 0.00712 0.00061 1.98007 A14 1.84680 -0.00009 0.00713 -0.01038 -0.00305 1.84375 A15 1.90577 0.00003 -0.00579 -0.00393 -0.00986 1.89592 A16 1.92763 -0.00017 0.00422 0.00323 0.00748 1.93511 A17 1.82759 0.00032 0.00740 -0.00259 0.00495 1.83254 A18 1.87768 -0.00078 0.00386 -0.00703 -0.00317 1.87450 A19 1.96750 -0.00057 -0.00820 -0.00368 -0.01208 1.95542 A20 1.94882 0.00079 0.00518 -0.00770 -0.00266 1.94617 A21 1.83805 -0.00015 0.00285 0.00047 0.00355 1.84160 A22 1.96046 -0.00059 -0.00577 -0.00506 -0.01101 1.94944 A23 1.92234 0.00020 0.00148 0.01130 0.01283 1.93517 A24 1.81634 0.00044 0.00598 0.00648 0.01267 1.82900 A25 1.85142 -0.00033 0.00513 -0.00265 0.00248 1.85391 A26 1.88064 -0.00021 0.00040 0.00018 0.00059 1.88123 A27 1.89016 0.00101 -0.00161 0.00541 0.00392 1.89408 A28 2.06699 -0.00224 -0.00622 -0.01386 -0.02005 2.04693 A29 1.91300 -0.00011 0.00169 -0.00286 -0.00108 1.91193 A30 1.81136 0.00104 0.00226 0.00949 0.01175 1.82311 A31 1.95361 -0.00099 -0.00236 -0.00217 -0.00455 1.94906 A32 1.82753 0.00123 0.00604 0.00431 0.01026 1.83778 A33 2.14117 0.00162 0.00568 0.01309 0.01879 2.15995 A34 1.97890 -0.00106 -0.00686 -0.01515 -0.02200 1.95690 A35 2.15918 -0.00053 0.00119 0.00279 0.00399 2.16317 A36 1.82709 0.00357 0.02036 0.00714 0.02750 1.85458 D1 -0.00886 0.00019 -0.00561 0.01675 0.01115 0.00229 D2 -3.10860 -0.00011 0.00747 -0.01839 -0.01093 -3.11953 D3 -0.90317 -0.00003 0.01757 0.01178 0.02934 -0.87382 D4 -3.04709 0.00004 0.01634 0.00908 0.02541 -3.02168 D5 1.17365 0.00006 0.01183 0.01715 0.02900 1.20265 D6 2.19644 0.00029 0.00448 0.04712 0.05158 2.24802 D7 0.05251 0.00037 0.00324 0.04442 0.04765 0.10016 D8 -2.00993 0.00039 -0.00127 0.05249 0.05124 -1.95869 D9 0.88344 0.00056 -0.00058 -0.02631 -0.02689 0.85655 D10 3.05924 -0.00048 0.00713 -0.03676 -0.02957 3.02967 D11 -1.12126 -0.00031 -0.00046 -0.02639 -0.02691 -1.14817 D12 1.23362 -0.00040 -0.08262 -0.07243 -0.15505 1.07857 D13 -2.87021 -0.00041 -0.10008 -0.06717 -0.16720 -3.03741 D14 -0.87662 0.00005 -0.08981 -0.07293 -0.16278 -1.03939 D15 -0.86526 -0.00080 -0.08814 -0.07264 -0.16079 -1.02605 D16 1.31410 -0.00081 -0.10560 -0.06738 -0.17294 1.14116 D17 -2.97550 -0.00035 -0.09533 -0.07315 -0.16852 3.13917 D18 -3.00894 -0.00042 -0.07698 -0.08414 -0.16113 3.11312 D19 -0.82958 -0.00043 -0.09444 -0.07888 -0.17328 -1.00286 D20 1.16401 0.00003 -0.08416 -0.08465 -0.16886 0.99515 D21 -1.15420 0.00000 -0.01163 -0.01352 -0.02506 -1.17927 D22 2.91006 -0.00013 0.00545 -0.02424 -0.01879 2.89127 D23 0.90937 -0.00044 -0.00247 -0.02067 -0.02322 0.88615 D24 -0.93779 -0.00010 -0.09872 -0.12792 -0.22667 -1.16446 D25 3.11916 0.00051 -0.08832 -0.11159 -0.20001 2.91916 D26 1.15867 -0.00028 -0.09962 -0.11589 -0.21555 0.94312 D27 1.27592 -0.00029 -0.11500 -0.11791 -0.23285 1.04307 D28 -0.95032 0.00032 -0.10461 -0.10158 -0.20618 -1.15650 D29 -2.91081 -0.00047 -0.11590 -0.10588 -0.22173 -3.13254 D30 -2.94286 -0.00031 -0.10888 -0.11745 -0.22630 3.11403 D31 1.11409 0.00030 -0.09848 -0.10113 -0.19964 0.91446 D32 -0.84640 -0.00049 -0.10978 -0.10542 -0.21518 -1.06158 D33 -2.76864 0.00013 0.02047 0.07463 0.09498 -2.67365 D34 -0.54855 0.00024 0.01573 0.05680 0.07268 -0.47587 D35 1.46731 0.00055 0.02090 0.06889 0.08975 1.55706 D36 -3.10383 0.00005 -0.01534 -0.05272 -0.06798 3.11138 D37 1.12563 -0.00064 -0.01300 -0.06033 -0.07323 1.05240 D38 -0.96802 -0.00059 -0.01805 -0.05374 -0.07175 -1.03977 D39 0.94933 0.00066 -0.00359 -0.03721 -0.04081 0.90851 D40 -1.10439 -0.00004 -0.00126 -0.04482 -0.04607 -1.15046 D41 3.08514 0.00001 -0.00630 -0.03823 -0.04459 3.04055 D42 -1.12974 0.00046 -0.00604 -0.05209 -0.05816 -1.18791 D43 3.09972 -0.00023 -0.00370 -0.05969 -0.06342 3.03631 D44 1.00607 -0.00018 -0.00874 -0.05310 -0.06194 0.94413 D45 1.27311 0.00043 0.00844 0.01566 0.02408 1.29719 D46 -2.79900 -0.00105 0.00159 0.00782 0.00939 -2.78962 D47 -0.83773 0.00051 0.00865 0.01698 0.02567 -0.81207 D48 -2.38200 0.00192 0.04032 0.17439 0.21474 -2.16726 D49 0.85166 0.00164 0.03941 0.16575 0.20515 1.05680 D50 1.80633 0.00115 0.04429 0.16843 0.21280 2.01913 D51 -1.24321 0.00087 0.04338 0.15979 0.20321 -1.04000 D52 -0.24476 0.00131 0.04344 0.16504 0.20843 -0.03633 D53 2.98889 0.00103 0.04254 0.15640 0.19884 -3.09545 D54 3.09216 0.00022 -0.00167 -0.00041 -0.00215 3.09001 D55 0.04372 -0.00020 -0.00295 -0.00977 -0.01265 0.03107 Item Value Threshold Converged? Maximum Force 0.005604 0.002500 NO RMS Force 0.001237 0.001667 YES Maximum Displacement 0.679884 0.010000 NO RMS Displacement 0.217471 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.259208 0.000000 3 C 1.209269 1.363750 0.000000 4 C 2.418338 2.447854 1.541622 0.000000 5 O 2.803594 3.434777 2.371037 1.409929 0.000000 6 C 3.712959 2.736861 2.579538 1.540947 2.436881 7 O 4.149739 2.858593 3.048781 2.464498 2.903066 8 C 4.975956 4.259872 3.950109 2.571563 3.043046 9 O 5.376503 5.026471 4.509291 3.063624 2.856861 10 O 7.380639 6.426338 6.318701 4.985233 5.363406 11 C 6.232964 5.064520 5.104296 3.923959 4.515542 12 C 6.766503 5.310334 5.601006 4.642721 5.104131 13 O 7.221857 5.464478 6.024834 5.310468 5.938933 14 O 7.133637 5.923377 6.052796 5.014291 5.104596 15 H 2.293816 0.979321 1.889487 3.269439 4.123254 16 H 2.753739 3.075233 2.123064 1.104972 2.088186 17 H 2.383850 3.663469 2.403863 1.924690 0.972219 18 H 3.935322 2.571651 2.762689 2.122680 3.341158 19 H 3.813013 2.190150 2.733069 2.679843 3.269616 20 H 5.044153 4.583185 4.121652 2.710832 3.320488 21 H 6.342226 5.885403 5.448797 4.002151 3.817225 22 H 7.495779 6.669581 6.480957 5.121002 5.587752 23 H 6.293370 4.938012 5.140361 4.139228 5.013697 24 H 7.683747 6.331468 6.603391 5.716060 5.794362 6 7 8 9 10 6 C 0.000000 7 O 1.414313 0.000000 8 C 1.534915 2.396472 0.000000 9 O 2.436359 2.836240 1.401847 0.000000 10 O 3.789207 4.240422 2.420952 2.778199 0.000000 11 C 2.545941 2.971485 1.545003 2.439977 1.436581 12 C 3.141447 2.829030 2.629034 3.123739 2.348700 13 O 3.776604 3.323059 3.596714 4.270801 3.276112 14 O 3.686780 3.125760 3.053673 2.911399 2.738868 15 H 3.711677 3.731227 5.234771 5.959636 7.401286 16 H 2.154358 3.384194 2.775107 3.411088 5.037740 17 H 3.259351 3.748651 3.934969 3.759080 6.261626 18 H 1.102424 2.080076 2.108799 3.330678 3.986069 19 H 1.939643 0.970174 3.224695 3.771139 5.084980 20 H 2.122745 3.321772 1.112117 2.076808 2.672096 21 H 3.214244 3.512351 1.916880 0.973175 2.209854 22 H 4.081454 4.797171 2.686148 3.190000 0.971065 23 H 2.781251 3.372773 2.173022 3.368399 2.104447 24 H 4.378300 3.570283 3.953319 3.821132 3.591615 11 12 13 14 15 11 C 0.000000 12 C 1.533783 0.000000 13 O 2.423826 1.208998 0.000000 14 O 2.394603 1.349903 2.259723 0.000000 15 H 6.030573 6.214869 6.285956 6.811887 0.000000 16 H 4.122220 5.133554 5.820856 5.621069 3.827862 17 H 5.431087 6.061738 6.864338 6.071764 4.173062 18 H 2.651027 3.321044 3.676653 4.199830 3.517762 19 H 3.736708 3.508753 3.725826 3.915699 2.959500 20 H 2.121633 3.512931 4.400068 4.048551 5.528881 21 H 2.363995 2.981907 4.187703 2.603120 6.834590 22 H 1.964434 3.180726 4.005777 3.691893 7.638496 23 H 1.096239 2.107467 2.495618 3.280076 5.866037 24 H 3.226680 1.875728 2.299884 0.978124 7.157140 16 17 18 19 20 16 H 0.000000 17 H 2.348343 0.000000 18 H 2.399741 4.030961 0.000000 19 H 3.635450 3.956842 2.260632 0.000000 20 H 2.448589 4.055494 2.377875 4.027578 0.000000 21 H 4.269942 4.702018 3.979161 4.477691 2.492228 22 H 4.960480 6.415296 4.151958 5.603699 2.519492 23 H 4.194862 5.862479 2.425854 3.929705 2.396197 24 H 6.409587 6.745337 4.834920 4.211053 4.973661 21 22 23 24 21 H 0.000000 22 H 2.712584 0.000000 23 H 3.398514 2.273312 0.000000 24 H 3.542247 4.553776 3.972858 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.206768 -0.025271 -0.080416 2 8 0 -2.730385 1.651774 -0.414833 3 6 0 -3.066609 0.340506 -0.249470 4 6 0 -1.874552 -0.636870 -0.267694 5 8 0 -1.987051 -1.438810 0.886489 6 6 0 -0.503284 0.063289 -0.330279 7 8 0 -0.253744 0.888069 0.791217 8 6 0 0.672409 -0.909698 -0.494613 9 8 0 0.844548 -1.722203 0.634713 10 8 0 3.037121 -1.128714 -0.964907 11 6 0 1.974684 -0.166683 -0.867497 12 6 0 2.495749 0.880034 0.125158 13 8 0 2.715190 2.032445 -0.167196 14 8 0 2.776221 0.341813 1.330933 15 1 0 -3.566434 2.159137 -0.363133 16 1 0 -1.994480 -1.231369 -1.191355 17 1 0 -2.904394 -1.760100 0.907981 18 1 0 -0.514628 0.656531 -1.259404 19 1 0 -0.874348 1.632512 0.747713 20 1 0 0.428616 -1.522340 -1.390179 21 1 0 1.786045 -1.967884 0.651898 22 1 0 2.913941 -1.624058 -1.790999 23 1 0 1.831079 0.374692 -1.809851 24 1 0 3.143157 1.066594 1.875705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3259058 0.3855470 0.3421504 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1010.7328318588 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.400697524 A.U. after 13 cycles Convg = 0.6965D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004490693 RMS 0.000983865 Step number 8 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00106 0.00492 0.00543 0.01101 0.01284 Eigenvalues --- 0.01328 0.01332 0.01345 0.01454 0.02162 Eigenvalues --- 0.02319 0.03953 0.03991 0.04014 0.04592 Eigenvalues --- 0.04867 0.04978 0.05138 0.05318 0.05484 Eigenvalues --- 0.06040 0.07141 0.07243 0.08444 0.08807 Eigenvalues --- 0.15354 0.15990 0.16003 0.16040 0.16062 Eigenvalues --- 0.17039 0.17804 0.18003 0.18546 0.19034 Eigenvalues --- 0.19332 0.20850 0.22654 0.23847 0.24969 Eigenvalues --- 0.25464 0.26622 0.26919 0.27437 0.29074 Eigenvalues --- 0.31112 0.34107 0.34343 0.34361 0.34741 Eigenvalues --- 0.35434 0.37908 0.41181 0.41399 0.41430 Eigenvalues --- 0.42593 0.51262 0.51361 0.51417 0.51825 Eigenvalues --- 0.60933 0.76866 0.83780 0.92480 0.94025 Eigenvalues --- 1.000181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.68354 -0.20440 -0.33803 -0.09966 -0.20951 DIIS coeff's: 0.11067 0.05398 0.00341 Cosine: 0.921 > 0.490 Length: 1.009 GDIIS step was calculated using 8 of the last 8 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.18682804 RMS(Int)= 0.01609286 Iteration 2 RMS(Cart)= 0.02314392 RMS(Int)= 0.00043199 Iteration 3 RMS(Cart)= 0.00047685 RMS(Int)= 0.00011787 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00011787 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28519 -0.00019 0.00078 -0.00027 0.00051 2.28569 R2 2.57711 -0.00449 0.00150 0.00042 0.00192 2.57903 R3 1.85065 -0.00164 -0.00651 -0.00036 -0.00687 1.84378 R4 2.91324 -0.00154 -0.00366 -0.00076 -0.00442 2.90882 R5 2.66438 -0.00016 -0.00009 -0.00044 -0.00053 2.66385 R6 2.91197 -0.00035 0.00311 -0.00142 0.00169 2.91366 R7 2.08809 0.00044 -0.00056 0.00165 0.00109 2.08918 R8 1.83723 0.00037 0.00066 0.00018 0.00084 1.83807 R9 2.67267 -0.00134 -0.00046 -0.00249 -0.00294 2.66972 R10 2.90057 0.00116 0.00249 0.00051 0.00300 2.90357 R11 2.08328 0.00095 -0.00151 0.00270 0.00119 2.08447 R12 1.83336 0.00016 0.00030 -0.00047 -0.00018 1.83319 R13 2.64911 -0.00142 -0.00027 -0.00250 -0.00277 2.64634 R14 2.91963 0.00044 0.00501 0.00280 0.00782 2.92745 R15 2.10160 -0.00045 -0.00132 -0.00102 -0.00234 2.09925 R16 1.83903 0.00010 0.00082 -0.00048 0.00034 1.83938 R17 2.71474 -0.00089 -0.00095 -0.00175 -0.00270 2.71205 R18 1.83505 -0.00009 0.00092 -0.00060 0.00033 1.83537 R19 2.89843 -0.00171 -0.00788 -0.00322 -0.01110 2.88733 R20 2.07159 0.00023 -0.00147 0.00074 -0.00073 2.07086 R21 2.28468 0.00053 -0.00014 0.00032 0.00018 2.28485 R22 2.55095 -0.00355 0.00257 0.00118 0.00375 2.55470 R23 1.84839 -0.00221 -0.00631 -0.00126 -0.00757 1.84082 A1 1.85590 0.00045 0.01637 -0.00480 0.01157 1.86747 A2 2.14152 -0.00141 -0.00102 -0.00101 -0.00208 2.13944 A3 2.13998 -0.00007 -0.00207 -0.00113 -0.00325 2.13672 A4 2.00151 0.00149 0.00323 0.00233 0.00550 2.00701 A5 1.86422 0.00041 0.00356 0.01036 0.01378 1.87800 A6 1.98288 0.00073 -0.00011 0.00821 0.00802 1.99089 A7 1.84114 -0.00039 0.00070 -0.00985 -0.00905 1.83209 A8 1.94195 -0.00005 0.00004 0.00394 0.00386 1.94581 A9 1.94939 -0.00043 -0.00442 -0.00773 -0.01209 1.93730 A10 1.88293 -0.00029 -0.00019 -0.00581 -0.00583 1.87711 A11 1.85600 0.00026 -0.00010 0.00022 0.00012 1.85611 A12 1.97119 0.00055 -0.00272 0.00791 0.00504 1.97623 A13 1.98007 0.00061 -0.00127 -0.00032 -0.00162 1.97845 A14 1.84375 -0.00072 0.00224 -0.00840 -0.00595 1.83780 A15 1.89592 -0.00080 -0.00734 -0.00608 -0.01351 1.88240 A16 1.93511 -0.00022 0.00404 0.00134 0.00544 1.94055 A17 1.83254 0.00059 0.00619 0.00552 0.01187 1.84441 A18 1.87450 -0.00163 0.00151 -0.01024 -0.00874 1.86577 A19 1.95542 0.00062 -0.00792 -0.00301 -0.01132 1.94411 A20 1.94617 -0.00054 0.00066 -0.00468 -0.00435 1.94182 A21 1.84160 0.00077 0.00423 0.01204 0.01650 1.85810 A22 1.94944 -0.00053 -0.00784 -0.00886 -0.01700 1.93244 A23 1.93517 -0.00043 0.00435 0.00484 0.00933 1.94450 A24 1.82900 0.00015 0.00844 0.00135 0.01003 1.83904 A25 1.85391 -0.00067 0.00375 -0.00183 0.00192 1.85582 A26 1.88123 -0.00064 0.00077 -0.00308 -0.00231 1.87891 A27 1.89408 0.00077 0.00174 0.00326 0.00529 1.89937 A28 2.04693 -0.00328 -0.01258 -0.02040 -0.03294 2.01399 A29 1.91193 0.00028 0.00023 -0.00241 -0.00212 1.90981 A30 1.82311 0.00208 0.00603 0.01661 0.02266 1.84577 A31 1.94906 -0.00092 -0.00344 -0.00037 -0.00399 1.94507 A32 1.83778 0.00106 0.00796 0.00408 0.01177 1.84955 A33 2.15995 -0.00035 0.01241 0.00449 0.01663 2.17658 A34 1.95690 0.00114 -0.01260 -0.00598 -0.01886 1.93804 A35 2.16317 -0.00072 0.00038 0.00461 0.00471 2.16788 A36 1.85458 -0.00035 0.02373 -0.00748 0.01626 1.87084 D1 0.00229 -0.00001 0.00278 0.00017 0.00295 0.00524 D2 -3.11953 -0.00032 -0.00278 -0.01019 -0.01297 -3.13251 D3 -0.87382 0.00085 0.02195 0.06166 0.08365 -0.79018 D4 -3.02168 0.00016 0.01935 0.04393 0.06321 -2.95847 D5 1.20265 0.00036 0.01891 0.05285 0.07180 1.27444 D6 2.24802 0.00114 0.02751 0.07201 0.09956 2.34758 D7 0.10016 0.00045 0.02491 0.05428 0.07912 0.17929 D8 -1.95869 0.00065 0.02448 0.06321 0.08771 -1.87098 D9 0.85655 -0.00082 -0.01397 -0.04370 -0.05772 0.79883 D10 3.02967 0.00034 -0.01168 -0.02392 -0.03551 2.99416 D11 -1.14817 -0.00036 -0.01456 -0.03393 -0.04853 -1.19669 D12 1.07857 0.00031 -0.09525 -0.02505 -0.12027 0.95830 D13 -3.03741 0.00016 -0.10872 -0.02713 -0.13579 3.10999 D14 -1.03939 0.00074 -0.10020 -0.02574 -0.12596 -1.16535 D15 -1.02605 -0.00070 -0.09983 -0.04728 -0.14712 -1.17317 D16 1.14116 -0.00085 -0.11330 -0.04936 -0.16264 0.97851 D17 3.13917 -0.00027 -0.10478 -0.04797 -0.15281 2.98636 D18 3.11312 0.00006 -0.09440 -0.03624 -0.13063 2.98248 D19 -1.00286 -0.00009 -0.10787 -0.03832 -0.14615 -1.14902 D20 0.99515 0.00049 -0.09935 -0.03693 -0.13632 0.85883 D21 -1.17927 -0.00000 -0.01467 -0.03620 -0.05078 -1.23005 D22 2.89127 -0.00058 -0.00499 -0.03686 -0.04185 2.84942 D23 0.88615 -0.00071 -0.01044 -0.04073 -0.05125 0.83490 D24 -1.16446 -0.00050 -0.14009 -0.06601 -0.20612 -1.37058 D25 2.91916 0.00014 -0.12358 -0.04818 -0.17186 2.74730 D26 0.94312 -0.00019 -0.13651 -0.05415 -0.19071 0.75241 D27 1.04307 0.00003 -0.15071 -0.06062 -0.21124 0.83183 D28 -1.15650 0.00068 -0.13420 -0.04279 -0.17697 -1.33347 D29 -3.13254 0.00035 -0.14713 -0.04877 -0.19583 2.95482 D30 3.11403 -0.00030 -0.14625 -0.05911 -0.20533 2.90870 D31 0.91446 0.00035 -0.12974 -0.04128 -0.17107 0.74339 D32 -1.06158 0.00002 -0.14267 -0.04726 -0.18992 -1.25150 D33 -2.67365 0.00062 0.06190 0.04343 0.10513 -2.56852 D34 -0.47587 -0.00003 0.04985 0.02784 0.07795 -0.39793 D35 1.55706 -0.00046 0.05859 0.02707 0.08560 1.64266 D36 3.11138 0.00020 -0.04651 -0.02980 -0.07618 3.03519 D37 1.05240 -0.00096 -0.04754 -0.04058 -0.08796 0.96445 D38 -1.03977 -0.00028 -0.04940 -0.02969 -0.07907 -1.11884 D39 0.90851 0.00021 -0.02994 -0.01524 -0.04523 0.86329 D40 -1.15046 -0.00095 -0.03097 -0.02602 -0.05700 -1.20746 D41 3.04055 -0.00027 -0.03283 -0.01513 -0.04812 2.99244 D42 -1.18791 0.00092 -0.03620 -0.01714 -0.05334 -1.24125 D43 3.03631 -0.00023 -0.03723 -0.02792 -0.06512 2.97119 D44 0.94413 0.00044 -0.03908 -0.01703 -0.05624 0.88790 D45 1.29719 0.00048 0.01964 -0.01282 0.00679 1.30398 D46 -2.78962 -0.00175 0.00935 -0.02539 -0.01602 -2.80563 D47 -0.81207 0.00020 0.02020 -0.01175 0.00844 -0.80362 D48 -2.16726 0.00192 0.12423 0.15116 0.27539 -1.89187 D49 1.05680 0.00103 0.12083 0.11039 0.23114 1.28794 D50 2.01913 0.00135 0.12489 0.14679 0.27194 2.29107 D51 -1.04000 0.00046 0.12149 0.10602 0.22769 -0.81231 D52 -0.03633 0.00100 0.12275 0.13804 0.26065 0.22433 D53 -3.09545 0.00011 0.11935 0.09727 0.21640 -2.87905 D54 3.09001 0.00091 -0.00445 0.02937 0.02480 3.11481 D55 0.03107 -0.00000 -0.00849 -0.01149 -0.01986 0.01121 Item Value Threshold Converged? Maximum Force 0.004491 0.002500 NO RMS Force 0.000984 0.001667 YES Maximum Displacement 0.561160 0.010000 NO RMS Displacement 0.193345 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.259068 0.000000 3 C 1.209537 1.364766 0.000000 4 C 2.414329 2.450953 1.539283 0.000000 5 O 2.783980 3.482576 2.380923 1.409649 0.000000 6 C 3.712730 2.760193 2.585071 1.541842 2.440611 7 O 4.092520 2.810662 2.999737 2.468080 2.987864 8 C 4.968817 4.292137 3.955976 2.572266 2.959574 9 O 5.402420 5.001128 4.529726 3.168171 2.919673 10 O 7.380828 6.467779 6.330038 4.983028 5.293650 11 C 6.223285 5.105714 5.105406 3.899054 4.479363 12 C 6.683530 5.191477 5.508007 4.584066 5.170999 13 O 6.892179 5.090939 5.686947 5.031578 5.833371 14 O 7.259130 5.937794 6.150515 5.180545 5.439406 15 H 2.302946 0.975685 1.895549 3.272934 4.169545 16 H 2.768394 3.036328 2.114437 1.105549 2.079974 17 H 2.342476 3.680262 2.393969 1.924842 0.972664 18 H 3.997750 2.668110 2.825345 2.119303 3.336000 19 H 3.797695 2.135957 2.711747 2.700613 3.417325 20 H 5.017463 4.668853 4.127621 2.645940 3.040540 21 H 6.363981 5.838293 5.458237 4.091709 3.881828 22 H 7.513296 6.776091 6.520930 5.109529 5.432311 23 H 6.292173 5.066749 5.164308 4.074024 4.917614 24 H 7.732782 6.243222 6.619364 5.818598 6.111245 6 7 8 9 10 6 C 0.000000 7 O 1.412756 0.000000 8 C 1.536502 2.384899 0.000000 9 O 2.427212 2.701620 1.400384 0.000000 10 O 3.790177 4.261643 2.427826 2.745301 0.000000 11 C 2.546896 3.063867 1.549139 2.428171 1.435153 12 C 3.054260 2.875500 2.600838 3.102381 2.363245 13 O 3.509482 3.219296 3.481776 4.172781 3.390911 14 O 3.750379 3.263160 3.120013 2.995057 2.622332 15 H 3.729662 3.668706 5.260593 5.917892 7.439521 16 H 2.151169 3.378685 2.838228 3.662932 5.072053 17 H 3.260792 3.798454 3.880248 3.862383 6.213290 18 H 1.103052 2.083012 2.119788 3.320136 3.965370 19 H 1.932296 0.970080 3.207993 3.657492 5.076929 20 H 2.135940 3.313184 1.110878 2.081092 2.715060 21 H 3.187133 3.366716 1.917041 0.973357 2.159098 22 H 4.107468 4.836619 2.694802 3.152494 0.971238 23 H 2.816044 3.562710 2.174818 3.356248 2.100123 24 H 4.375283 3.644444 3.979923 3.855184 3.521982 11 12 13 14 15 11 C 0.000000 12 C 1.527907 0.000000 13 O 2.429041 1.209093 0.000000 14 O 2.375995 1.351886 2.264401 0.000000 15 H 6.070601 6.087977 5.901768 6.809803 0.000000 16 H 4.068202 5.017995 5.452361 5.759307 3.795744 17 H 5.398251 6.111169 6.718053 6.403522 4.189009 18 H 2.587788 3.077792 3.219324 4.095794 3.616413 19 H 3.780305 3.454783 3.478089 3.965020 2.899357 20 H 2.132154 3.494365 4.312330 4.098869 5.613958 21 H 2.326940 2.932374 4.114967 2.585075 6.770002 22 H 1.961733 3.191830 4.119939 3.584984 7.749221 23 H 1.095853 2.111117 2.529009 3.260047 6.004553 24 H 3.215862 1.885459 2.320653 0.974120 7.045880 16 17 18 19 20 16 H 0.000000 17 H 2.357339 0.000000 18 H 2.338872 4.029046 0.000000 19 H 3.606025 4.067711 2.240548 0.000000 20 H 2.476133 3.822805 2.484402 4.032987 0.000000 21 H 4.505270 4.812360 3.933413 4.332487 2.530936 22 H 4.994515 6.286645 4.205077 5.633281 2.569366 23 H 4.022107 5.757264 2.417570 4.083311 2.386110 24 H 6.472822 7.054285 4.653750 4.183499 4.996852 21 22 23 24 21 H 0.000000 22 H 2.671952 0.000000 23 H 3.361755 2.263800 0.000000 24 H 3.498879 4.486921 3.970362 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.179797 -0.013333 -0.078281 2 8 0 -2.696532 1.680958 -0.259085 3 6 0 -3.038229 0.360220 -0.220623 4 6 0 -1.860970 -0.620656 -0.366697 5 8 0 -2.014870 -1.620503 0.615000 6 6 0 -0.473102 0.045561 -0.281528 7 8 0 -0.289872 0.802755 0.897015 8 6 0 0.689596 -0.953564 -0.385066 9 8 0 0.897078 -1.623153 0.827235 10 8 0 3.069686 -1.198985 -0.796505 11 6 0 1.990079 -0.255225 -0.855065 12 6 0 2.435405 0.937483 -0.010298 13 8 0 2.376687 2.092098 -0.364304 14 8 0 2.950273 0.530049 1.171440 15 1 0 -3.520297 2.192037 -0.148762 16 1 0 -1.965975 -1.043549 -1.382755 17 1 0 -2.948282 -1.892367 0.584890 18 1 0 -0.400138 0.681905 -1.179563 19 1 0 -0.854844 1.587445 0.818760 20 1 0 0.424783 -1.661463 -1.199193 21 1 0 1.853650 -1.793388 0.885651 22 1 0 2.966581 -1.811182 -1.543423 23 1 0 1.849829 0.130533 -1.871144 24 1 0 3.236806 1.328014 1.651087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3181727 0.3944423 0.3422633 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1012.6351372933 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.402174275 A.U. after 13 cycles Convg = 0.7933D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006176917 RMS 0.001381315 Step number 9 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.76D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00141 0.00448 0.00532 0.01071 0.01268 Eigenvalues --- 0.01327 0.01331 0.01346 0.01551 0.02204 Eigenvalues --- 0.02302 0.03952 0.03994 0.04232 0.04689 Eigenvalues --- 0.04965 0.04975 0.05015 0.05338 0.05521 Eigenvalues --- 0.06059 0.07129 0.07224 0.08472 0.08561 Eigenvalues --- 0.15290 0.15989 0.16003 0.16039 0.16058 Eigenvalues --- 0.16912 0.17677 0.17986 0.18466 0.19029 Eigenvalues --- 0.19154 0.20986 0.23030 0.24601 0.25324 Eigenvalues --- 0.25918 0.26631 0.27210 0.27641 0.29328 Eigenvalues --- 0.31032 0.34057 0.34342 0.34380 0.34751 Eigenvalues --- 0.35391 0.38086 0.41185 0.41427 0.41482 Eigenvalues --- 0.42617 0.51262 0.51357 0.51420 0.51823 Eigenvalues --- 0.60612 0.76872 0.84865 0.92485 0.94024 Eigenvalues --- 1.000061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.48769 -1.29475 0.66904 0.14061 0.04747 DIIS coeff's: -0.25834 -0.01181 0.23828 -0.01820 Cosine: 0.737 > 0.410 Length: 1.409 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.08051076 RMS(Int)= 0.00306984 Iteration 2 RMS(Cart)= 0.00477205 RMS(Int)= 0.00015065 Iteration 3 RMS(Cart)= 0.00001788 RMS(Int)= 0.00015036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015036 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28569 -0.00053 0.00153 0.00097 0.00251 2.28820 R2 2.57903 -0.00618 -0.00957 -0.00036 -0.00993 2.56910 R3 1.84378 0.00126 -0.00148 -0.00186 -0.00333 1.84044 R4 2.90882 -0.00155 -0.00396 -0.00487 -0.00883 2.89999 R5 2.66385 -0.00059 0.00066 -0.00073 -0.00007 2.66378 R6 2.91366 -0.00121 0.00119 -0.00298 -0.00179 2.91187 R7 2.08918 0.00089 -0.00035 0.00230 0.00195 2.09113 R8 1.83807 0.00018 0.00074 -0.00035 0.00039 1.83846 R9 2.66972 -0.00028 -0.00074 0.00357 0.00282 2.67255 R10 2.90357 0.00269 0.00873 0.00589 0.01462 2.91819 R11 2.08447 0.00066 0.00058 -0.00145 -0.00087 2.08360 R12 1.83319 0.00025 0.00076 -0.00035 0.00041 1.83360 R13 2.64634 -0.00024 -0.00016 0.00528 0.00512 2.65146 R14 2.92745 0.00058 -0.00119 0.00952 0.00833 2.93578 R15 2.09925 -0.00081 -0.00116 -0.00355 -0.00471 2.09455 R16 1.83938 0.00000 0.00088 -0.00076 0.00012 1.83950 R17 2.71205 -0.00180 -0.00137 -0.00468 -0.00606 2.70599 R18 1.83537 -0.00026 0.00037 -0.00014 0.00023 1.83560 R19 2.88733 0.00035 -0.00261 -0.00245 -0.00506 2.88227 R20 2.07086 0.00055 0.00027 0.00075 0.00102 2.07188 R21 2.28485 -0.00016 0.00227 -0.00025 0.00203 2.28688 R22 2.55470 -0.00463 -0.00886 0.00189 -0.00698 2.54772 R23 1.84082 0.00111 -0.00172 -0.00153 -0.00325 1.83757 A1 1.86747 -0.00157 0.01168 -0.00966 0.00202 1.86949 A2 2.13944 -0.00040 -0.00698 0.00758 0.00040 2.13984 A3 2.13672 0.00007 -0.00370 -0.00232 -0.00623 2.13049 A4 2.00701 0.00033 0.01032 -0.00507 0.00504 2.01205 A5 1.87800 0.00050 0.00227 0.00723 0.00939 1.88739 A6 1.99089 0.00119 0.01197 0.00227 0.01434 2.00523 A7 1.83209 -0.00054 0.00332 -0.00560 -0.00211 1.82998 A8 1.94581 -0.00110 -0.00277 -0.01014 -0.01303 1.93278 A9 1.93730 0.00017 -0.01088 0.00445 -0.00647 1.93083 A10 1.87711 -0.00017 -0.00469 0.00226 -0.00209 1.87502 A11 1.85611 0.00036 0.00138 -0.00115 0.00023 1.85634 A12 1.97623 0.00106 -0.00528 0.00504 -0.00026 1.97597 A13 1.97845 -0.00201 0.00235 -0.02585 -0.02336 1.95509 A14 1.83780 0.00029 0.00383 0.00764 0.01214 1.84994 A15 1.88240 0.00062 0.00302 0.00044 0.00312 1.88552 A16 1.94055 -0.00115 -0.01138 0.00087 -0.01060 1.92996 A17 1.84441 0.00112 0.00703 0.01268 0.02006 1.86447 A18 1.86577 -0.00068 -0.00166 0.00265 0.00098 1.86675 A19 1.94411 0.00064 0.00362 -0.00799 -0.00422 1.93989 A20 1.94182 -0.00173 0.00467 0.00198 0.00710 1.94892 A21 1.85810 0.00132 0.00887 0.00170 0.01086 1.86897 A22 1.93244 0.00104 -0.00341 0.00552 0.00239 1.93483 A23 1.94450 -0.00154 -0.01489 -0.00668 -0.02175 1.92274 A24 1.83904 0.00020 -0.00029 0.00598 0.00593 1.84497 A25 1.85582 -0.00026 -0.00202 0.00723 0.00521 1.86103 A26 1.87891 -0.00051 -0.00275 0.00031 -0.00244 1.87647 A27 1.89937 0.00037 0.00248 0.00128 0.00406 1.90343 A28 2.01399 -0.00396 0.00017 -0.02649 -0.02633 1.98766 A29 1.90981 0.00075 -0.00423 -0.00040 -0.00462 1.90519 A30 1.84577 0.00329 0.00402 0.02651 0.03074 1.87650 A31 1.94507 -0.00093 -0.00619 0.00055 -0.00557 1.93950 A32 1.84955 0.00048 0.00299 -0.00071 0.00202 1.85157 A33 2.17658 -0.00357 -0.01112 -0.00196 -0.01321 2.16338 A34 1.93804 0.00527 0.01671 0.00278 0.01936 1.95740 A35 2.16788 -0.00168 -0.00484 -0.00055 -0.00552 2.16236 A36 1.87084 -0.00253 0.00599 -0.00242 0.00357 1.87441 D1 0.00524 0.00009 -0.00489 0.01825 0.01339 0.01863 D2 -3.13251 -0.00079 0.00275 -0.03533 -0.03260 3.11808 D3 -0.79018 0.00040 0.01112 0.06436 0.07553 -0.71465 D4 -2.95847 0.00063 0.00493 0.07045 0.07523 -2.88324 D5 1.27444 0.00056 0.00125 0.07009 0.07145 1.34589 D6 2.34758 0.00128 0.00335 0.11788 0.12126 2.46885 D7 0.17929 0.00151 -0.00284 0.12397 0.12097 0.30025 D8 -1.87098 0.00143 -0.00652 0.12360 0.11719 -1.75380 D9 0.79883 -0.00086 0.00591 -0.04511 -0.03914 0.75968 D10 2.99416 0.00026 0.02079 -0.04392 -0.02310 2.97105 D11 -1.19669 -0.00058 0.00641 -0.04484 -0.03851 -1.23521 D12 0.95830 0.00026 0.02480 0.00367 0.02846 0.98677 D13 3.10999 0.00035 0.02629 -0.01232 0.01418 3.12417 D14 -1.16535 0.00087 0.03917 -0.00550 0.03355 -1.13181 D15 -1.17317 -0.00043 0.01527 0.00025 0.01550 -1.15767 D16 0.97851 -0.00034 0.01676 -0.01573 0.00122 0.97973 D17 2.98636 0.00017 0.02964 -0.00892 0.02058 3.00694 D18 2.98248 0.00016 0.03325 -0.00049 0.03270 3.01518 D19 -1.14902 0.00025 0.03474 -0.01647 0.01842 -1.13060 D20 0.85883 0.00076 0.04761 -0.00966 0.03778 0.89661 D21 -1.23005 -0.00103 -0.00367 -0.05008 -0.05350 -1.28355 D22 2.84942 0.00035 -0.00515 -0.02037 -0.02541 2.82400 D23 0.83490 -0.00074 -0.00887 -0.03632 -0.04554 0.78935 D24 -1.37058 0.00061 0.11447 -0.03271 0.08164 -1.28894 D25 2.74730 0.00007 0.11188 -0.03548 0.07640 2.82370 D26 0.75241 -0.00004 0.10402 -0.04450 0.05948 0.81189 D27 0.83183 0.00105 0.11166 -0.04429 0.06727 0.89911 D28 -1.33347 0.00050 0.10907 -0.04705 0.06204 -1.27143 D29 2.95482 0.00039 0.10120 -0.05608 0.04512 2.99994 D30 2.90870 0.00061 0.10355 -0.03642 0.06715 2.97584 D31 0.74339 0.00006 0.10097 -0.03919 0.06191 0.80530 D32 -1.25150 -0.00005 0.09310 -0.04821 0.04499 -1.20651 D33 -2.56852 0.00017 -0.04879 0.01256 -0.03605 -2.60457 D34 -0.39793 -0.00085 -0.04151 0.01337 -0.02816 -0.42608 D35 1.64266 -0.00090 -0.05273 0.02012 -0.03278 1.60989 D36 3.03519 0.00034 0.01204 -0.03470 -0.02258 3.01261 D37 0.96445 -0.00159 0.00461 -0.05248 -0.04765 0.91680 D38 -1.11884 -0.00010 0.00369 -0.03347 -0.02975 -1.14859 D39 0.86329 0.00001 0.00575 -0.02982 -0.02405 0.83924 D40 -1.20746 -0.00192 -0.00168 -0.04760 -0.04912 -1.25658 D41 2.99244 -0.00043 -0.00260 -0.02859 -0.03122 2.96122 D42 -1.24125 0.00117 0.02576 -0.02841 -0.00283 -1.24408 D43 2.97119 -0.00076 0.01833 -0.04618 -0.02790 2.94329 D44 0.88790 0.00073 0.01741 -0.02717 -0.01000 0.87790 D45 1.30398 0.00037 -0.03107 -0.02071 -0.05191 1.25207 D46 -2.80563 -0.00219 -0.02675 -0.03573 -0.06243 -2.86806 D47 -0.80362 -0.00022 -0.02401 -0.02140 -0.04533 -0.84895 D48 -1.89187 0.00126 -0.05430 0.15075 0.09637 -1.79550 D49 1.28794 0.00041 -0.07459 0.14321 0.06859 1.35654 D50 2.29107 0.00084 -0.06053 0.14619 0.08571 2.37677 D51 -0.81231 -0.00002 -0.08082 0.13865 0.05793 -0.75438 D52 0.22433 0.00009 -0.05714 0.13323 0.07603 0.30036 D53 -2.87905 -0.00076 -0.07744 0.12569 0.04826 -2.83079 D54 3.11481 0.00140 0.02023 0.02326 0.04358 -3.12479 D55 0.01121 0.00060 0.00031 0.01581 0.01603 0.02724 Item Value Threshold Converged? Maximum Force 0.006177 0.002500 NO RMS Force 0.001381 0.001667 YES Maximum Displacement 0.273911 0.010000 NO RMS Displacement 0.080835 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.255766 0.000000 3 C 1.210865 1.359510 0.000000 4 C 2.407150 2.446495 1.534611 0.000000 5 O 2.759739 3.522031 2.385157 1.409611 0.000000 6 C 3.710323 2.796538 2.592288 1.540896 2.428939 7 O 4.087608 2.945084 3.027028 2.468288 2.966245 8 C 4.948203 4.325846 3.952449 2.557969 2.922888 9 O 5.308430 5.057696 4.487019 3.101650 2.798423 10 O 7.375215 6.525464 6.343583 4.982835 5.240558 11 C 6.242274 5.172364 5.136005 3.912670 4.444692 12 C 6.634955 5.247061 5.483481 4.535577 5.062770 13 O 6.777373 5.055035 5.585725 4.914437 5.666021 14 O 7.209220 6.041217 6.144021 5.154328 5.346584 15 H 2.300362 0.973921 1.891048 3.266691 4.205165 16 H 2.786478 2.981307 2.109502 1.106581 2.076199 17 H 2.304515 3.695212 2.386591 1.925114 0.972871 18 H 4.015186 2.644731 2.830223 2.127517 3.335298 19 H 3.838870 2.317825 2.776694 2.726423 3.431319 20 H 5.023085 4.660750 4.131865 2.659068 3.058708 21 H 6.277233 5.916298 5.427669 4.034947 3.756857 22 H 7.502388 6.799153 6.521074 5.099130 5.373659 23 H 6.367178 5.125618 5.230042 4.124092 4.926069 24 H 7.613703 6.297817 6.549768 5.735386 5.957942 6 7 8 9 10 6 C 0.000000 7 O 1.414250 0.000000 8 C 1.544238 2.395178 0.000000 9 O 2.432430 2.742604 1.403094 0.000000 10 O 3.802432 4.244049 2.432447 2.744795 0.000000 11 C 2.563105 3.046092 1.553547 2.436058 1.431948 12 C 3.013890 2.784550 2.580439 3.109061 2.385679 13 O 3.389758 3.033552 3.416237 4.143558 3.431962 14 O 3.751674 3.220542 3.148353 3.062036 2.648164 15 H 3.760858 3.791630 5.290230 5.966484 7.496218 16 H 2.149517 3.380923 2.808020 3.566541 5.078922 17 H 3.251032 3.772375 3.848218 3.734083 6.169222 18 H 1.102593 2.076534 2.141525 3.341498 4.021815 19 H 1.934430 0.970299 3.215385 3.696106 5.057079 20 H 2.149149 3.328234 1.108386 2.066253 2.726066 21 H 3.203880 3.414229 1.923004 0.973419 2.159138 22 H 4.106136 4.810359 2.672380 3.105873 0.971360 23 H 2.842845 3.549687 2.175685 3.359427 2.093850 24 H 4.324495 3.534094 3.977638 3.894405 3.566867 11 12 13 14 15 11 C 0.000000 12 C 1.525231 0.000000 13 O 2.419212 1.210165 0.000000 14 O 2.386333 1.348195 2.258719 0.000000 15 H 6.137265 6.145306 5.872452 6.911402 0.000000 16 H 4.093699 4.995929 5.377837 5.750791 3.744455 17 H 5.375920 6.009030 6.555441 6.306658 4.199537 18 H 2.650556 3.093338 3.150507 4.138308 3.597784 19 H 3.761151 3.360240 3.267669 3.912822 3.066821 20 H 2.138795 3.479656 4.254302 4.129112 5.603423 21 H 2.346458 2.986212 4.152107 2.702304 6.841663 22 H 1.957341 3.214823 4.166264 3.608283 7.771485 23 H 1.096392 2.110726 2.524242 3.261461 6.068013 24 H 3.221756 1.883367 2.315188 0.972398 7.098973 16 17 18 19 20 16 H 0.000000 17 H 2.367824 0.000000 18 H 2.361498 4.034164 0.000000 19 H 3.634592 4.079858 2.218955 0.000000 20 H 2.461554 3.847557 2.496275 4.044829 0.000000 21 H 4.419050 4.675966 3.978418 4.379951 2.507469 22 H 4.989732 6.240554 4.250651 5.608042 2.552807 23 H 4.094657 5.786825 2.492929 4.067446 2.387212 24 H 6.418862 6.891066 4.649550 4.055864 5.001301 21 22 23 24 21 H 0.000000 22 H 2.610493 0.000000 23 H 3.370587 2.268027 0.000000 24 H 3.604713 4.530751 3.969818 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.148470 -0.083170 0.060461 2 8 0 -2.775589 1.643599 -0.410647 3 6 0 -3.037806 0.327610 -0.192280 4 6 0 -1.835955 -0.614306 -0.345171 5 8 0 -1.923241 -1.603131 0.655634 6 6 0 -0.460144 0.078662 -0.309077 7 8 0 -0.247874 0.835571 0.866565 8 6 0 0.700410 -0.931143 -0.443532 9 8 0 0.873235 -1.664237 0.740266 10 8 0 3.093527 -1.181959 -0.799736 11 6 0 2.023887 -0.231800 -0.859267 12 6 0 2.406103 0.946076 0.031154 13 8 0 2.256608 2.105711 -0.280933 14 8 0 2.942036 0.545576 1.201625 15 1 0 -3.615765 2.124656 -0.304773 16 1 0 -1.954216 -1.064295 -1.349185 17 1 0 -2.853805 -1.885749 0.681219 18 1 0 -0.423377 0.727594 -1.199720 19 1 0 -0.793859 1.634154 0.791424 20 1 0 0.444766 -1.611468 -1.280385 21 1 0 1.820684 -1.879831 0.798613 22 1 0 2.977322 -1.799716 -1.540284 23 1 0 1.913134 0.175635 -1.871099 24 1 0 3.144284 1.344760 1.717337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3154807 0.3982568 0.3452675 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1014.2917611507 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.403120947 A.U. after 13 cycles Convg = 0.5856D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004880665 RMS 0.001487076 Step number 10 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 4.16D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00136 0.00517 0.00577 0.00875 0.01149 Eigenvalues --- 0.01318 0.01331 0.01342 0.01417 0.02293 Eigenvalues --- 0.02477 0.03835 0.03975 0.04171 0.04704 Eigenvalues --- 0.04935 0.04959 0.05073 0.05217 0.05655 Eigenvalues --- 0.06114 0.07130 0.07196 0.08389 0.08507 Eigenvalues --- 0.15519 0.15982 0.16010 0.16049 0.16063 Eigenvalues --- 0.16863 0.17191 0.17900 0.18288 0.18989 Eigenvalues --- 0.19349 0.20943 0.22818 0.24367 0.25348 Eigenvalues --- 0.25850 0.26751 0.26856 0.28745 0.29492 Eigenvalues --- 0.33102 0.34031 0.34344 0.34433 0.34759 Eigenvalues --- 0.35659 0.38145 0.41222 0.41239 0.41471 Eigenvalues --- 0.42995 0.51261 0.51358 0.51419 0.51820 Eigenvalues --- 0.60596 0.76867 0.82220 0.92458 0.94031 Eigenvalues --- 0.996691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.84471 0.60108 -0.90572 0.45993 Cosine: 0.920 > 0.710 Length: 0.989 GDIIS step was calculated using 4 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.17242802 RMS(Int)= 0.01048324 Iteration 2 RMS(Cart)= 0.01525335 RMS(Int)= 0.00014089 Iteration 3 RMS(Cart)= 0.00008609 RMS(Int)= 0.00012700 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012700 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28820 -0.00087 -0.00099 0.00327 0.00228 2.29049 R2 2.56910 -0.00406 0.00099 -0.01748 -0.01649 2.55262 R3 1.84044 0.00274 0.00158 -0.00493 -0.00336 1.83709 R4 2.89999 -0.00181 0.00254 -0.02022 -0.01768 2.88232 R5 2.66378 -0.00150 -0.00032 -0.00354 -0.00386 2.65992 R6 2.91187 -0.00046 0.00025 -0.00553 -0.00528 2.90659 R7 2.09113 0.00076 0.00016 0.00472 0.00488 2.09602 R8 1.83846 0.00023 0.00004 0.00115 0.00119 1.83965 R9 2.67255 -0.00064 -0.00137 0.00230 0.00093 2.67348 R10 2.91819 -0.00141 0.00052 0.01492 0.01544 2.93363 R11 2.08360 -0.00010 0.00105 -0.00246 -0.00141 2.08219 R12 1.83360 0.00012 -0.00017 0.00125 0.00108 1.83467 R13 2.65146 -0.00168 -0.00170 0.00359 0.00188 2.65335 R14 2.93578 0.00060 -0.00164 0.01691 0.01527 2.95105 R15 2.09455 0.00033 0.00049 -0.00657 -0.00608 2.08847 R16 1.83950 0.00022 0.00003 0.00068 0.00071 1.84021 R17 2.70599 -0.00153 0.00021 -0.01255 -0.01234 2.69365 R18 1.83560 -0.00027 -0.00027 0.00037 0.00010 1.83570 R19 2.88227 0.00033 0.00109 -0.00941 -0.00832 2.87395 R20 2.07188 0.00023 0.00013 0.00159 0.00172 2.07360 R21 2.28688 0.00006 -0.00048 0.00262 0.00214 2.28902 R22 2.54772 -0.00319 0.00062 -0.01168 -0.01106 2.53666 R23 1.83757 0.00246 0.00125 -0.00478 -0.00353 1.83404 A1 1.86949 -0.00194 -0.00268 -0.00344 -0.00613 1.86337 A2 2.13984 0.00167 -0.00298 0.00954 0.00666 2.14650 A3 2.13049 0.00227 0.00054 -0.00088 -0.00023 2.13026 A4 2.01205 -0.00389 0.00236 -0.00977 -0.00731 2.00475 A5 1.88739 -0.00020 0.00162 0.01225 0.01380 1.90119 A6 2.00523 -0.00483 0.00471 -0.00976 -0.00510 2.00013 A7 1.82998 0.00148 -0.00265 0.00076 -0.00185 1.82813 A8 1.93278 0.00410 0.00235 -0.00249 -0.00031 1.93247 A9 1.93083 -0.00060 -0.00341 0.00169 -0.00176 1.92907 A10 1.87502 -0.00010 -0.00300 -0.00225 -0.00527 1.86975 A11 1.85634 -0.00048 0.00059 -0.00248 -0.00189 1.85446 A12 1.97597 -0.00271 0.00187 -0.01000 -0.00810 1.96786 A13 1.95509 0.00488 0.00262 -0.01380 -0.01112 1.94396 A14 1.84994 -0.00111 -0.00314 0.00838 0.00525 1.85519 A15 1.88552 -0.00031 -0.00197 0.01351 0.01149 1.89702 A16 1.92996 0.00118 0.00063 -0.01657 -0.01607 1.91389 A17 1.86447 -0.00189 -0.00010 0.01945 0.01936 1.88383 A18 1.86675 -0.00027 -0.00259 0.00120 -0.00139 1.86536 A19 1.93989 0.00070 0.00117 -0.00481 -0.00344 1.93645 A20 1.94892 0.00137 -0.00182 0.01614 0.01442 1.96334 A21 1.86897 -0.00050 0.00403 0.01094 0.01491 1.88388 A22 1.93483 -0.00175 -0.00289 -0.00483 -0.00762 1.92721 A23 1.92274 0.00107 0.00163 -0.01793 -0.01638 1.90636 A24 1.84497 -0.00090 -0.00227 0.00071 -0.00189 1.84307 A25 1.86103 -0.00257 -0.00110 -0.00510 -0.00619 1.85484 A26 1.87647 -0.00044 -0.00092 -0.00496 -0.00588 1.87059 A27 1.90343 -0.00145 -0.00008 0.00230 0.00261 1.90604 A28 1.98766 0.00206 -0.00137 -0.03255 -0.03413 1.95354 A29 1.90519 -0.00009 0.00027 -0.00836 -0.00843 1.89676 A30 1.87650 -0.00010 -0.00008 0.04737 0.04739 1.92389 A31 1.93950 0.00073 0.00118 -0.00801 -0.00698 1.93252 A32 1.85157 -0.00109 0.00021 -0.00058 -0.00094 1.85063 A33 2.16338 -0.00198 0.00082 -0.02133 -0.02080 2.14258 A34 1.95740 0.00093 -0.00129 0.02712 0.02553 1.98293 A35 2.16236 0.00104 0.00112 -0.00563 -0.00481 2.15755 A36 1.87441 -0.00379 -0.00595 -0.00568 -0.01164 1.86277 D1 0.01863 -0.00090 -0.00589 -0.00645 -0.01238 0.00626 D2 3.11808 0.00023 0.00431 -0.03571 -0.03136 3.08671 D3 -0.71465 0.00171 0.01206 0.16400 0.17612 -0.53853 D4 -2.88324 -0.00008 0.00481 0.16460 0.16932 -2.71392 D5 1.34589 0.00169 0.00758 0.17216 0.17972 1.52562 D6 2.46885 0.00060 0.00183 0.19281 0.19472 2.66357 D7 0.30025 -0.00119 -0.00543 0.19341 0.18793 0.48818 D8 -1.75380 0.00057 -0.00266 0.20097 0.19833 -1.55547 D9 0.75968 0.00097 -0.00729 -0.08923 -0.09652 0.66317 D10 2.97105 -0.00248 0.00136 -0.09459 -0.09327 2.87778 D11 -1.23521 -0.00037 -0.00328 -0.09790 -0.10115 -1.33636 D12 0.98677 -0.00068 0.01327 -0.10070 -0.08745 0.89932 D13 3.12417 0.00061 0.01416 -0.10091 -0.08675 3.03742 D14 -1.13181 0.00022 0.01351 -0.07983 -0.06631 -1.19811 D15 -1.15767 -0.00006 0.00596 -0.10773 -0.10178 -1.25945 D16 0.97973 0.00122 0.00685 -0.10795 -0.10108 0.87865 D17 3.00694 0.00084 0.00619 -0.08686 -0.08064 2.92631 D18 3.01518 -0.00170 0.01079 -0.10691 -0.09615 2.91903 D19 -1.13060 -0.00041 0.01168 -0.10712 -0.09545 -1.22605 D20 0.89661 -0.00080 0.01103 -0.08604 -0.07501 0.82160 D21 -1.28355 0.00145 -0.00280 -0.11029 -0.11318 -1.39672 D22 2.82400 -0.00273 -0.00607 -0.09565 -0.10176 2.72225 D23 0.78935 -0.00094 -0.00509 -0.11776 -0.12274 0.66662 D24 -1.28894 -0.00128 -0.00031 -0.17100 -0.17133 -1.46027 D25 2.82370 -0.00053 0.00351 -0.17305 -0.16947 2.65423 D26 0.81189 0.00013 0.00488 -0.18881 -0.18401 0.62788 D27 0.89911 -0.00162 0.00248 -0.18343 -0.18102 0.71809 D28 -1.27143 -0.00087 0.00630 -0.18548 -0.17916 -1.45059 D29 2.99994 -0.00022 0.00767 -0.20124 -0.19370 2.80624 D30 2.97584 -0.00141 0.00212 -0.18532 -0.18314 2.79270 D31 0.80530 -0.00066 0.00594 -0.18737 -0.18128 0.62402 D32 -1.20651 -0.00001 0.00732 -0.20313 -0.19582 -1.40234 D33 -2.60457 -0.00019 0.00878 -0.02981 -0.02095 -2.62553 D34 -0.42608 0.00081 0.00569 -0.01592 -0.01036 -0.43645 D35 1.60989 -0.00069 0.00197 -0.02890 -0.02688 1.58301 D36 3.01261 0.00025 0.00081 -0.07642 -0.07563 2.93698 D37 0.91680 0.00006 0.00187 -0.11711 -0.11514 0.80166 D38 -1.14859 0.00020 0.00237 -0.08998 -0.08773 -1.23633 D39 0.83924 -0.00037 0.00234 -0.07842 -0.07603 0.76320 D40 -1.25658 -0.00057 0.00341 -0.11912 -0.11555 -1.37212 D41 2.96122 -0.00043 0.00391 -0.09199 -0.08814 2.87308 D42 -1.24408 -0.00017 0.00341 -0.05479 -0.05142 -1.29550 D43 2.94329 -0.00037 0.00447 -0.09549 -0.09094 2.85236 D44 0.87790 -0.00023 0.00497 -0.06835 -0.06353 0.81437 D45 1.25207 -0.00108 0.00001 -0.09270 -0.09287 1.15919 D46 -2.86806 0.00050 -0.00176 -0.10131 -0.10291 -2.97097 D47 -0.84895 -0.00048 -0.00100 -0.07880 -0.07978 -0.92873 D48 -1.79550 -0.00056 0.00904 0.18364 0.19237 -1.60313 D49 1.35654 -0.00016 -0.00197 0.16727 0.16512 1.52165 D50 2.37677 0.00003 0.01004 0.16793 0.17817 2.55494 D51 -0.75438 0.00043 -0.00096 0.15156 0.15092 -0.60345 D52 0.30036 -0.00020 0.00853 0.15366 0.16212 0.46248 D53 -2.83079 0.00020 -0.00248 0.13729 0.13487 -2.69592 D54 -3.12479 0.00046 0.00528 0.06303 0.06848 -3.05631 D55 0.02724 0.00088 -0.00552 0.04678 0.04108 0.06831 Item Value Threshold Converged? Maximum Force 0.004881 0.002500 NO RMS Force 0.001487 0.001667 YES Maximum Displacement 0.527151 0.010000 NO RMS Displacement 0.173027 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.253102 0.000000 3 C 1.212074 1.350786 0.000000 4 C 2.399559 2.425607 1.525257 0.000000 5 O 2.715009 3.560091 2.387602 1.407569 0.000000 6 C 3.676279 2.811081 2.577845 1.538100 2.424685 7 O 3.959496 2.969231 2.961950 2.459725 3.009354 8 C 4.906372 4.343559 3.937347 2.552787 2.857400 9 O 5.289526 5.087704 4.505809 3.193073 2.894108 10 O 7.338861 6.552418 6.332926 4.971991 5.181597 11 C 6.219905 5.211733 5.133148 3.889982 4.404013 12 C 6.544077 5.173802 5.399873 4.465813 5.101967 13 O 6.501237 4.789194 5.309192 4.648957 5.544805 14 O 7.243856 6.039250 6.179859 5.251797 5.617705 15 H 2.292668 0.972145 1.878073 3.243174 4.233997 16 H 2.848314 2.873199 2.101849 1.109164 2.075186 17 H 2.228350 3.684035 2.357916 1.922486 0.973501 18 H 4.047739 2.655606 2.852162 2.128573 3.327534 19 H 3.811403 2.400785 2.792707 2.769334 3.559423 20 H 4.959656 4.674123 4.096940 2.596007 2.814210 21 H 6.257106 5.950572 5.444077 4.105640 3.832511 22 H 7.421513 6.820169 6.476477 5.029517 5.166111 23 H 6.360874 5.210248 5.241607 4.062512 4.804867 24 H 7.536997 6.167171 6.471259 5.735812 6.179765 6 7 8 9 10 6 C 0.000000 7 O 1.414745 0.000000 8 C 1.552409 2.412286 0.000000 9 O 2.437258 2.675434 1.404091 0.000000 10 O 3.812848 4.311238 2.436230 2.708589 0.000000 11 C 2.589097 3.192258 1.561630 2.437268 1.425420 12 C 2.941097 2.919846 2.554514 3.138608 2.417444 13 O 3.164005 3.089410 3.293398 4.093745 3.495766 14 O 3.768730 3.363827 3.227232 3.231414 2.665049 15 H 3.764506 3.782513 5.298282 5.975953 7.518766 16 H 2.144970 3.367558 2.843582 3.744876 5.079383 17 H 3.238263 3.760119 3.807576 3.842079 6.132491 18 H 1.101847 2.065032 2.162760 3.336474 4.019898 19 H 1.934328 0.970868 3.214865 3.637916 5.066396 20 H 2.165224 3.326733 1.105170 2.053014 2.754026 21 H 3.211736 3.401303 1.919919 0.973795 2.098966 22 H 4.098104 4.834253 2.626094 2.974276 0.971412 23 H 2.905750 3.772660 2.177202 3.350187 2.083968 24 H 4.241720 3.589844 3.991970 4.009594 3.610542 11 12 13 14 15 11 C 0.000000 12 C 1.520828 0.000000 13 O 2.402888 1.211297 0.000000 14 O 2.397972 1.342343 2.251579 0.000000 15 H 6.176415 6.071378 5.615854 6.896099 0.000000 16 H 4.025594 4.833525 4.971767 5.783503 3.650684 17 H 5.343717 6.027899 6.393256 6.560782 4.175397 18 H 2.630858 2.847894 2.702341 3.955245 3.613937 19 H 3.833146 3.349953 3.160477 3.891364 3.119731 20 H 2.142042 3.448405 4.119892 4.204375 5.610974 21 H 2.339380 3.061957 4.182098 2.921537 6.858524 22 H 1.947643 3.243080 4.229818 3.622285 7.790677 23 H 1.097301 2.106854 2.524734 3.246991 6.163681 24 H 3.219244 1.869175 2.294677 0.970532 6.950656 16 17 18 19 20 16 H 0.000000 17 H 2.404580 0.000000 18 H 2.332599 4.029654 0.000000 19 H 3.629275 4.158375 2.167526 0.000000 20 H 2.488015 3.662476 2.610963 4.055130 0.000000 21 H 4.555175 4.770300 3.960720 4.347380 2.480311 22 H 4.963588 6.067829 4.306134 5.608886 2.534446 23 H 3.930470 5.673036 2.561492 4.239338 2.362173 24 H 6.337867 7.084675 4.339747 3.919926 5.017182 21 22 23 24 21 H 0.000000 22 H 2.430684 0.000000 23 H 3.339517 2.277372 0.000000 24 H 3.797717 4.569500 3.948611 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.089659 -0.085164 0.129906 2 8 0 -2.757372 1.658155 -0.382266 3 6 0 -2.997851 0.345581 -0.172643 4 6 0 -1.807175 -0.573146 -0.426893 5 8 0 -1.937886 -1.722565 0.374981 6 6 0 -0.433512 0.085366 -0.214380 7 8 0 -0.323228 0.728009 1.041148 8 6 0 0.716508 -0.949026 -0.346523 9 8 0 0.913813 -1.637431 0.861219 10 8 0 3.114746 -1.235328 -0.665432 11 6 0 2.052376 -0.298912 -0.827661 12 6 0 2.363141 0.984813 -0.073740 13 8 0 2.012819 2.076187 -0.465424 14 8 0 3.039968 0.787139 1.068501 15 1 0 -3.598181 2.123960 -0.236902 16 1 0 -1.879605 -0.838281 -1.501464 17 1 0 -2.885979 -1.943412 0.382124 18 1 0 -0.317738 0.826427 -1.021531 19 1 0 -0.766541 1.587711 0.957659 20 1 0 0.436235 -1.670718 -1.135197 21 1 0 1.857053 -1.878051 0.887235 22 1 0 2.948988 -1.966986 -1.282557 23 1 0 1.944385 -0.012901 -1.881513 24 1 0 3.114851 1.652175 1.502133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955857 0.4054987 0.3467761 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1014.9884784319 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.404233880 A.U. after 13 cycles Convg = 0.7134D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005444447 RMS 0.001507188 Step number 11 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.26D-01 RLast= 9.57D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00157 0.00531 0.00607 0.00709 0.01298 Eigenvalues --- 0.01322 0.01339 0.01361 0.01538 0.02318 Eigenvalues --- 0.02477 0.03864 0.03973 0.04202 0.04719 Eigenvalues --- 0.04926 0.04973 0.05123 0.05442 0.05709 Eigenvalues --- 0.06125 0.07189 0.07557 0.08131 0.08441 Eigenvalues --- 0.15440 0.15949 0.16007 0.16047 0.16096 Eigenvalues --- 0.16802 0.17455 0.17749 0.18439 0.19014 Eigenvalues --- 0.19597 0.20952 0.22755 0.24382 0.25444 Eigenvalues --- 0.25805 0.26818 0.26930 0.28330 0.29622 Eigenvalues --- 0.31815 0.34112 0.34344 0.34381 0.34703 Eigenvalues --- 0.35474 0.37957 0.41083 0.41248 0.41472 Eigenvalues --- 0.42632 0.51262 0.51356 0.51419 0.51850 Eigenvalues --- 0.61216 0.76869 0.80486 0.92488 0.94106 Eigenvalues --- 1.000071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.76049 -0.03100 0.70403 -0.95768 0.21385 DIIS coeff's: 0.31032 Cosine: 0.710 > 0.620 Length: 1.280 GDIIS step was calculated using 6 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.10166994 RMS(Int)= 0.00306786 Iteration 2 RMS(Cart)= 0.00486691 RMS(Int)= 0.00011825 Iteration 3 RMS(Cart)= 0.00000983 RMS(Int)= 0.00011805 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011805 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29049 -0.00082 -0.00234 0.00100 -0.00134 2.28914 R2 2.55262 0.00139 0.00528 -0.00582 -0.00054 2.55208 R3 1.83709 0.00452 0.00478 0.00156 0.00633 1.84342 R4 2.88232 0.00141 0.00842 -0.00622 0.00220 2.88452 R5 2.65992 -0.00116 0.00027 -0.00348 -0.00321 2.65671 R6 2.90659 0.00099 0.00015 0.00241 0.00256 2.90915 R7 2.09602 0.00028 -0.00087 0.00217 0.00130 2.09732 R8 1.83965 -0.00008 -0.00034 0.00029 -0.00005 1.83960 R9 2.67348 0.00065 -0.00264 0.00534 0.00270 2.67618 R10 2.93363 -0.00544 -0.00496 -0.00435 -0.00931 2.92432 R11 2.08219 -0.00115 0.00233 -0.00586 -0.00353 2.07866 R12 1.83467 -0.00087 -0.00032 -0.00079 -0.00111 1.83357 R13 2.65335 -0.00124 -0.00396 0.00322 -0.00074 2.65261 R14 2.95105 -0.00084 -0.00816 0.00652 -0.00164 2.94941 R15 2.08847 0.00125 0.00304 -0.00137 0.00167 2.09014 R16 1.84021 0.00026 -0.00025 0.00106 0.00081 1.84101 R17 2.69365 -0.00001 0.00406 -0.00634 -0.00228 2.69138 R18 1.83570 0.00006 -0.00055 0.00054 -0.00000 1.83570 R19 2.87395 -0.00005 0.00641 -0.00515 0.00126 2.87521 R20 2.07360 -0.00025 0.00007 -0.00042 -0.00035 2.07325 R21 2.28902 0.00260 -0.00142 0.00273 0.00130 2.29032 R22 2.53666 0.00002 0.00298 -0.00393 -0.00095 2.53571 R23 1.83404 0.00472 0.00446 0.00237 0.00682 1.84086 A1 1.86337 -0.00028 -0.00643 0.00274 -0.00369 1.85967 A2 2.14650 0.00010 -0.00411 0.00233 -0.00172 2.14478 A3 2.13026 0.00298 0.00281 0.00762 0.01049 2.14075 A4 2.00475 -0.00303 0.00165 -0.00932 -0.00761 1.99714 A5 1.90119 0.00009 -0.00451 0.00214 -0.00243 1.89876 A6 2.00013 -0.00411 0.00202 -0.01748 -0.01551 1.98462 A7 1.82813 0.00122 -0.00119 0.00410 0.00292 1.83105 A8 1.93247 0.00294 0.00511 0.00231 0.00729 1.93975 A9 1.92907 -0.00037 -0.00011 0.00857 0.00846 1.93752 A10 1.86975 0.00014 -0.00154 0.00123 -0.00032 1.86943 A11 1.85446 0.00030 0.00162 0.00069 0.00230 1.85676 A12 1.96786 -0.00075 0.00460 -0.00477 0.00015 1.96801 A13 1.94396 0.00394 0.01120 -0.00053 0.01081 1.95477 A14 1.85519 -0.00064 -0.00787 0.01359 0.00559 1.86078 A15 1.89702 -0.00200 -0.00126 -0.00637 -0.00734 1.88968 A16 1.91389 0.00130 0.00183 -0.00085 0.00090 1.91479 A17 1.88383 -0.00188 -0.00977 -0.00052 -0.01049 1.87334 A18 1.86536 -0.00155 -0.00367 0.00118 -0.00249 1.86287 A19 1.93645 0.00036 0.00693 -0.01053 -0.00353 1.93293 A20 1.96334 -0.00047 -0.00714 -0.00532 -0.01210 1.95124 A21 1.88388 -0.00099 -0.00201 0.00335 0.00155 1.88542 A22 1.92721 -0.00128 0.00139 -0.00743 -0.00599 1.92122 A23 1.90636 0.00186 0.00495 0.01146 0.01616 1.92253 A24 1.84307 0.00063 -0.00529 0.01047 0.00527 1.84835 A25 1.85484 -0.00182 -0.00280 -0.00407 -0.00687 1.84797 A26 1.87059 0.00015 0.00049 -0.00025 0.00023 1.87082 A27 1.90604 0.00023 -0.00036 -0.00142 -0.00216 1.90388 A28 1.95354 0.00237 0.01439 -0.01538 -0.00105 1.95249 A29 1.89676 -0.00044 0.00145 0.00510 0.00654 1.90331 A30 1.92389 -0.00326 -0.01671 0.00534 -0.01135 1.91254 A31 1.93252 0.00130 0.00351 0.00881 0.01257 1.94509 A32 1.85063 -0.00014 -0.00217 -0.00222 -0.00409 1.84655 A33 2.14258 -0.00001 0.00271 -0.00931 -0.00679 2.13578 A34 1.98293 -0.00237 -0.00407 0.00851 0.00425 1.98718 A35 2.15755 0.00239 0.00189 0.00065 0.00234 2.15989 A36 1.86277 -0.00168 -0.01136 -0.00145 -0.01282 1.84996 D1 0.00626 -0.00067 -0.00246 -0.01893 -0.02144 -0.01518 D2 3.08671 0.00030 0.01321 -0.00718 0.00608 3.09279 D3 -0.53853 0.00100 -0.05028 0.10803 0.05779 -0.48075 D4 -2.71392 0.00005 -0.05469 0.11610 0.06134 -2.65258 D5 1.52562 0.00126 -0.05318 0.12120 0.06800 1.59362 D6 2.66357 0.00015 -0.06587 0.09660 0.03081 2.69438 D7 0.48818 -0.00079 -0.07028 0.10467 0.03436 0.52254 D8 -1.55547 0.00042 -0.06877 0.10978 0.04102 -1.51444 D9 0.66317 0.00054 0.02500 -0.08017 -0.05516 0.60801 D10 2.87778 -0.00257 0.02778 -0.09943 -0.07168 2.80610 D11 -1.33636 -0.00077 0.02906 -0.09100 -0.06193 -1.39829 D12 0.89932 0.00022 0.06965 -0.05674 0.01298 0.91230 D13 3.03742 0.00000 0.08060 -0.06896 0.01156 3.04898 D14 -1.19811 -0.00054 0.06991 -0.06182 0.00810 -1.19001 D15 -1.25945 0.00086 0.07026 -0.04817 0.02216 -1.23729 D16 0.87865 0.00064 0.08121 -0.06038 0.02075 0.89940 D17 2.92631 0.00010 0.07051 -0.05325 0.01728 2.94359 D18 2.91903 -0.00049 0.06838 -0.06071 0.00773 2.92676 D19 -1.22605 -0.00071 0.07933 -0.07292 0.00632 -1.21973 D20 0.82160 -0.00125 0.06863 -0.06579 0.00285 0.82446 D21 -1.39672 0.00063 0.03807 -0.08000 -0.04189 -1.43861 D22 2.72225 -0.00245 0.02085 -0.07135 -0.05049 2.67176 D23 0.66662 0.00024 0.03242 -0.06654 -0.03417 0.63245 D24 -1.46027 -0.00098 0.09848 -0.00503 0.09350 -1.36677 D25 2.65423 0.00078 0.09598 0.01671 0.11274 2.76698 D26 0.62788 0.00088 0.10717 0.00486 0.11217 0.74004 D27 0.71809 -0.00066 0.11192 -0.01600 0.09581 0.81390 D28 -1.45059 0.00110 0.10942 0.00574 0.11506 -1.33553 D29 2.80624 0.00121 0.12061 -0.00611 0.11449 2.92072 D30 2.79270 -0.00127 0.10796 -0.02085 0.08707 2.87978 D31 0.62402 0.00049 0.10546 0.00089 0.10632 0.73034 D32 -1.40234 0.00059 0.11665 -0.01096 0.10574 -1.29659 D33 -2.62553 0.00097 -0.00125 0.01329 0.01220 -2.61333 D34 -0.43645 -0.00032 -0.00322 -0.00674 -0.01019 -0.44663 D35 1.58301 0.00080 -0.00622 0.00836 0.00221 1.58522 D36 2.93698 -0.00063 0.03790 -0.01717 0.02074 2.95772 D37 0.80166 0.00176 0.04993 -0.01269 0.03726 0.83892 D38 -1.23633 0.00082 0.04287 -0.00419 0.03882 -1.19751 D39 0.76320 0.00022 0.03231 0.00617 0.03847 0.80167 D40 -1.37212 0.00260 0.04434 0.01066 0.05499 -1.31713 D41 2.87308 0.00167 0.03728 0.01915 0.05654 2.92962 D42 -1.29550 -0.00168 0.02906 -0.00954 0.01939 -1.27611 D43 2.85236 0.00070 0.04109 -0.00506 0.03591 2.88827 D44 0.81437 -0.00023 0.03403 0.00344 0.03746 0.85183 D45 1.15919 0.00011 0.02101 -0.01765 0.00338 1.16258 D46 -2.97097 0.00109 0.02768 -0.03435 -0.00673 -2.97770 D47 -0.92873 -0.00029 0.01725 -0.02847 -0.01118 -0.93991 D48 -1.60313 -0.00016 -0.08418 0.06721 -0.01691 -1.62004 D49 1.52165 -0.00012 -0.08439 0.05727 -0.02693 1.49473 D50 2.55494 0.00020 -0.08100 0.07577 -0.00560 2.54935 D51 -0.60345 0.00025 -0.08121 0.06584 -0.01562 -0.61907 D52 0.46248 0.00051 -0.07584 0.06364 -0.01208 0.45040 D53 -2.69592 0.00055 -0.07605 0.05371 -0.02210 -2.71802 D54 -3.05631 -0.00035 -0.01502 0.02449 0.00964 -3.04667 D55 0.06831 -0.00033 -0.01480 0.01434 -0.00064 0.06768 Item Value Threshold Converged? Maximum Force 0.005444 0.002500 NO RMS Force 0.001507 0.001667 YES Maximum Displacement 0.335091 0.010000 NO RMS Displacement 0.102324 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.251187 0.000000 3 C 1.211362 1.350503 0.000000 4 C 2.406830 2.420498 1.526422 0.000000 5 O 2.708638 3.560164 2.385144 1.405868 0.000000 6 C 3.660588 2.793971 2.567040 1.539454 2.430521 7 O 3.918510 2.979963 2.953106 2.462158 3.005684 8 C 4.908490 4.320673 3.933723 2.559192 2.886876 9 O 5.231812 5.069254 4.466787 3.142171 2.835937 10 O 7.334333 6.516375 6.323516 4.983395 5.205348 11 C 6.213051 5.171860 5.123522 3.911225 4.427956 12 C 6.482243 5.159974 5.371563 4.469882 5.055321 13 O 6.444051 4.775386 5.287493 4.671941 5.509319 14 O 7.124868 6.033033 6.119751 5.211641 5.500953 15 H 2.287672 0.975496 1.877777 3.241582 4.234482 16 H 2.884395 2.851823 2.105611 1.109853 2.080187 17 H 2.204084 3.664506 2.337354 1.922558 0.973477 18 H 4.038029 2.620301 2.838870 2.132665 3.333913 19 H 3.791343 2.434247 2.806199 2.789273 3.573186 20 H 5.035528 4.650952 4.133310 2.647603 2.942457 21 H 6.201785 5.925921 5.406101 4.065608 3.787109 22 H 7.455918 6.777058 6.484078 5.057030 5.238561 23 H 6.390893 5.140532 5.245480 4.115850 4.881767 24 H 7.381507 6.159363 6.391707 5.682756 6.033101 6 7 8 9 10 6 C 0.000000 7 O 1.416171 0.000000 8 C 1.547483 2.402984 0.000000 9 O 2.429846 2.702052 1.403699 0.000000 10 O 3.800542 4.250612 2.432680 2.715326 0.000000 11 C 2.573792 3.100018 1.560762 2.431166 1.424215 12 C 2.940782 2.783147 2.553433 3.099435 2.407438 13 O 3.165065 2.911694 3.296061 4.056110 3.483963 14 O 3.765087 3.261926 3.214478 3.170374 2.661503 15 H 3.746998 3.781326 5.278069 5.956604 7.480877 16 H 2.146406 3.371039 2.849284 3.681633 5.119253 17 H 3.234903 3.727619 3.842012 3.782121 6.170218 18 H 1.099979 2.065478 2.149184 3.334230 4.017081 19 H 1.933468 0.970282 3.195794 3.660914 4.987518 20 H 2.162729 3.334816 1.106052 2.064826 2.745523 21 H 3.199419 3.396281 1.915174 0.974223 2.104674 22 H 4.083367 4.789194 2.624040 2.998473 0.971411 23 H 2.875890 3.645785 2.181170 3.354166 2.091557 24 H 4.233658 3.464895 3.977063 3.943691 3.608444 11 12 13 14 15 11 C 0.000000 12 C 1.521494 0.000000 13 O 2.399680 1.211987 0.000000 14 O 2.401445 1.341840 2.253134 0.000000 15 H 6.132794 6.040451 5.578417 6.869934 0.000000 16 H 4.092099 4.906935 5.085260 5.801876 3.640288 17 H 5.376626 5.972063 6.346082 6.421707 4.152985 18 H 2.638462 2.940950 2.819957 4.049526 3.581526 19 H 3.724634 3.212446 2.958813 3.806360 3.136927 20 H 2.146004 3.455572 4.137185 4.193468 5.599899 21 H 2.327235 3.006547 4.129908 2.840515 6.831788 22 H 1.946740 3.236500 4.222178 3.618264 7.751760 23 H 1.097114 2.104182 2.512580 3.250513 6.092819 24 H 3.218846 1.862754 2.285712 0.974144 6.916036 16 17 18 19 20 16 H 0.000000 17 H 2.435837 0.000000 18 H 2.339353 4.031300 0.000000 19 H 3.646119 4.142662 2.157321 0.000000 20 H 2.517063 3.812669 2.554986 4.045190 0.000000 21 H 4.513707 4.724489 3.959114 4.338802 2.488424 22 H 5.006516 6.167577 4.271387 5.538397 2.524954 23 H 4.052581 5.771102 2.524312 4.075038 2.385561 24 H 6.354065 6.903871 4.447303 3.813984 5.006586 21 22 23 24 21 H 0.000000 22 H 2.462575 0.000000 23 H 3.342493 2.290933 0.000000 24 H 3.716680 4.567221 3.944350 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.054069 -0.053708 0.268728 2 8 0 -2.755713 1.611307 -0.512194 3 6 0 -2.989438 0.327019 -0.166022 4 6 0 -1.814909 -0.616581 -0.411103 5 8 0 -1.917278 -1.705866 0.471759 6 6 0 -0.439142 0.064445 -0.295409 7 8 0 -0.279775 0.774511 0.919478 8 6 0 0.722398 -0.950429 -0.420135 9 8 0 0.901071 -1.651992 0.782468 10 8 0 3.127664 -1.184035 -0.699522 11 6 0 2.056133 -0.256223 -0.838713 12 6 0 2.339648 0.980005 0.001706 13 8 0 1.992467 2.090030 -0.339207 14 8 0 2.973132 0.718415 1.155311 15 1 0 -3.585930 2.097797 -0.352009 16 1 0 -1.928485 -0.946276 -1.464751 17 1 0 -2.868196 -1.885884 0.576665 18 1 0 -0.359787 0.759342 -1.144394 19 1 0 -0.702667 1.638926 0.795400 20 1 0 0.476683 -1.653014 -1.238274 21 1 0 1.849694 -1.869596 0.825748 22 1 0 2.988148 -1.884619 -1.357820 23 1 0 1.965487 0.099728 -1.872513 24 1 0 3.016921 1.564890 1.635433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3042668 0.4096044 0.3515691 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1018.6880134622 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.404944248 A.U. after 13 cycles Convg = 0.5429D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006212700 RMS 0.001410689 Step number 12 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 3.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00158 0.00429 0.00531 0.00683 0.01211 Eigenvalues --- 0.01315 0.01329 0.01343 0.01929 0.02349 Eigenvalues --- 0.02476 0.03854 0.03971 0.04389 0.04797 Eigenvalues --- 0.04954 0.05061 0.05154 0.05400 0.05888 Eigenvalues --- 0.06253 0.07233 0.07776 0.08139 0.08353 Eigenvalues --- 0.15396 0.15979 0.16000 0.16038 0.16092 Eigenvalues --- 0.16790 0.16892 0.17782 0.18153 0.18897 Eigenvalues --- 0.20025 0.20929 0.22767 0.24738 0.25065 Eigenvalues --- 0.25738 0.26745 0.26888 0.27997 0.31102 Eigenvalues --- 0.31854 0.34045 0.34334 0.34349 0.34716 Eigenvalues --- 0.35514 0.37998 0.41040 0.41317 0.41417 Eigenvalues --- 0.42691 0.51264 0.51356 0.51420 0.51813 Eigenvalues --- 0.60670 0.76861 0.80044 0.92454 0.93890 Eigenvalues --- 0.996081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.605 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.93633 0.08175 -0.47709 0.34744 0.11157 Cosine: 0.783 > 0.670 Length: 1.301 GDIIS step was calculated using 5 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.03570257 RMS(Int)= 0.00129107 Iteration 2 RMS(Cart)= 0.00177846 RMS(Int)= 0.00010061 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00010051 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28914 0.00008 -0.00108 -0.00064 -0.00172 2.28742 R2 2.55208 0.00212 0.00408 -0.00054 0.00354 2.55563 R3 1.84342 0.00140 0.00183 0.00410 0.00593 1.84935 R4 2.88452 0.00124 0.00409 0.00233 0.00641 2.89093 R5 2.65671 -0.00157 0.00023 -0.00595 -0.00572 2.65099 R6 2.90915 0.00063 0.00037 0.00182 0.00220 2.91134 R7 2.09732 -0.00000 -0.00101 0.00221 0.00120 2.09851 R8 1.83960 0.00007 -0.00025 0.00037 0.00012 1.83972 R9 2.67618 0.00051 -0.00112 0.00327 0.00215 2.67832 R10 2.92432 -0.00282 -0.00617 -0.00816 -0.01434 2.90998 R11 2.07866 0.00004 0.00047 -0.00199 -0.00152 2.07713 R12 1.83357 -0.00052 -0.00008 -0.00162 -0.00170 1.83187 R13 2.65261 -0.00057 -0.00196 -0.00056 -0.00252 2.65008 R14 2.94941 0.00122 -0.00431 0.00656 0.00225 2.95166 R15 2.09014 0.00112 0.00221 0.00138 0.00359 2.09372 R16 1.84101 0.00009 -0.00013 0.00085 0.00072 1.84173 R17 2.69138 0.00111 0.00300 -0.00210 0.00090 2.69228 R18 1.83570 0.00012 -0.00014 0.00039 0.00025 1.83595 R19 2.87521 0.00081 0.00333 -0.00056 0.00277 2.87797 R20 2.07325 -0.00005 -0.00033 -0.00000 -0.00034 2.07291 R21 2.29032 0.00157 -0.00099 0.00263 0.00163 2.29196 R22 2.53571 0.00030 0.00264 -0.00113 0.00151 2.53722 R23 1.84086 0.00155 0.00184 0.00474 0.00658 1.84745 A1 1.85967 0.00022 -0.00209 0.00106 -0.00104 1.85864 A2 2.14478 0.00057 0.00028 -0.00413 -0.00388 2.14091 A3 2.14075 0.00084 0.00255 0.00633 0.00884 2.14959 A4 1.99714 -0.00142 -0.00258 -0.00382 -0.00642 1.99072 A5 1.89876 0.00022 -0.00544 0.00917 0.00377 1.90252 A6 1.98462 -0.00336 -0.00658 -0.00939 -0.01597 1.96865 A7 1.83105 0.00111 0.00176 0.00277 0.00442 1.83546 A8 1.93975 0.00259 0.00508 0.00284 0.00801 1.94776 A9 1.93752 -0.00071 0.00375 -0.00176 0.00199 1.93952 A10 1.86943 0.00003 0.00153 -0.00399 -0.00249 1.86694 A11 1.85676 -0.00031 -0.00030 0.00320 0.00290 1.85966 A12 1.96801 -0.00245 -0.00060 -0.00266 -0.00317 1.96484 A13 1.95477 0.00375 0.01001 -0.00088 0.00915 1.96392 A14 1.86078 -0.00120 -0.00517 0.00201 -0.00324 1.85754 A15 1.88968 -0.00034 0.00075 -0.00848 -0.00759 1.88208 A16 1.91479 0.00194 0.00391 0.01081 0.01472 1.92950 A17 1.87334 -0.00167 -0.00951 -0.00005 -0.00963 1.86371 A18 1.86287 -0.00023 0.00066 -0.00673 -0.00607 1.85680 A19 1.93293 -0.00055 0.00336 -0.00631 -0.00296 1.92997 A20 1.95124 0.00346 -0.00174 0.00156 -0.00007 1.95117 A21 1.88542 -0.00151 -0.00666 -0.00007 -0.00664 1.87878 A22 1.92122 -0.00143 0.00104 -0.00145 -0.00040 1.92082 A23 1.92253 0.00159 0.00762 0.00776 0.01531 1.93783 A24 1.84835 -0.00156 -0.00421 -0.00096 -0.00501 1.84334 A25 1.84797 -0.00006 -0.00228 0.00217 -0.00011 1.84786 A26 1.87082 0.00074 0.00126 0.00329 0.00455 1.87537 A27 1.90388 -0.00178 -0.00227 -0.00123 -0.00390 1.89998 A28 1.95249 0.00621 0.01521 0.00033 0.01565 1.96814 A29 1.90331 -0.00087 0.00179 0.00350 0.00553 1.90884 A30 1.91254 -0.00314 -0.01506 -0.00259 -0.01772 1.89482 A31 1.94509 0.00114 0.00208 0.00232 0.00456 1.94965 A32 1.84655 -0.00142 -0.00200 -0.00224 -0.00376 1.84279 A33 2.13578 0.00173 0.00426 -0.00083 0.00361 2.13940 A34 1.98718 -0.00319 -0.00659 -0.00059 -0.00700 1.98018 A35 2.15989 0.00150 0.00177 0.00175 0.00371 2.16360 A36 1.84996 0.00015 -0.00285 -0.00284 -0.00569 1.84427 D1 -0.01518 0.00017 -0.00533 0.01532 0.00987 -0.00531 D2 3.09279 -0.00017 0.01546 -0.03757 -0.02200 3.07079 D3 -0.48075 0.00057 -0.04449 0.09922 0.05465 -0.42609 D4 -2.65258 -0.00057 -0.04243 0.09519 0.05275 -2.59983 D5 1.59362 0.00044 -0.04189 0.10315 0.06125 1.65486 D6 2.69438 0.00092 -0.06521 0.15219 0.08698 2.78136 D7 0.52254 -0.00023 -0.06314 0.14816 0.08508 0.60762 D8 -1.51444 0.00079 -0.06260 0.15613 0.09358 -1.42087 D9 0.60801 0.00030 0.02617 -0.12526 -0.09908 0.50892 D10 2.80610 -0.00204 0.01744 -0.12865 -0.11122 2.69489 D11 -1.39829 -0.00077 0.02521 -0.13296 -0.10775 -1.50604 D12 0.91230 -0.00015 -0.00205 -0.02676 -0.02881 0.88349 D13 3.04898 0.00040 0.00634 -0.04056 -0.03430 3.01468 D14 -1.19001 -0.00031 -0.00306 -0.03988 -0.04296 -1.23298 D15 -1.23729 0.00007 0.00605 -0.03408 -0.02799 -1.26528 D16 0.89940 0.00062 0.01444 -0.04787 -0.03348 0.86591 D17 2.94359 -0.00008 0.00504 -0.04719 -0.04215 2.90144 D18 2.92676 -0.00062 -0.00266 -0.03105 -0.03364 2.89313 D19 -1.21973 -0.00007 0.00573 -0.04485 -0.03913 -1.25886 D20 0.82446 -0.00078 -0.00367 -0.04417 -0.04779 0.77666 D21 -1.43861 0.00075 0.03084 -0.11217 -0.08130 -1.51991 D22 2.67176 -0.00213 0.01771 -0.10297 -0.08529 2.58647 D23 0.63245 -0.00101 0.02658 -0.10405 -0.07747 0.55498 D24 -1.36677 -0.00082 -0.02353 -0.01053 -0.03406 -1.40083 D25 2.76698 -0.00104 -0.02614 -0.00520 -0.03135 2.73563 D26 0.74004 -0.00017 -0.01649 -0.00486 -0.02127 0.71878 D27 0.81390 -0.00163 -0.01669 -0.02067 -0.03738 0.77652 D28 -1.33553 -0.00185 -0.01930 -0.01533 -0.03467 -1.37020 D29 2.92072 -0.00098 -0.00965 -0.01499 -0.02459 2.89613 D30 2.87978 -0.00043 -0.01677 -0.01245 -0.02925 2.85052 D31 0.73034 -0.00064 -0.01938 -0.00711 -0.02655 0.70379 D32 -1.29659 0.00023 -0.00973 -0.00677 -0.01647 -1.31306 D33 -2.61333 -0.00118 0.00366 0.02161 0.02528 -2.58805 D34 -0.44663 0.00184 0.00469 0.01817 0.02285 -0.42379 D35 1.58522 0.00004 0.00487 0.02073 0.02560 1.61082 D36 2.95772 0.00026 0.01618 -0.01908 -0.00291 2.95481 D37 0.83892 0.00138 0.02723 -0.01520 0.01196 0.85088 D38 -1.19751 0.00001 0.01842 -0.01482 0.00370 -1.19381 D39 0.80167 -0.00043 0.01226 -0.01102 0.00123 0.80290 D40 -1.31713 0.00069 0.02332 -0.00714 0.01610 -1.30103 D41 2.92962 -0.00067 0.01451 -0.00676 0.00784 2.93746 D42 -1.27611 -0.00066 0.00509 -0.01892 -0.01387 -1.28998 D43 2.88827 0.00046 0.01614 -0.01504 0.00100 2.88927 D44 0.85183 -0.00091 0.00733 -0.01466 -0.00725 0.84458 D45 1.16258 -0.00184 0.02118 -0.01140 0.00989 1.17246 D46 -2.97770 0.00270 0.02901 -0.01345 0.01548 -2.96222 D47 -0.93991 -0.00030 0.01913 -0.01642 0.00268 -0.93723 D48 -1.62004 -0.00174 -0.07040 0.05382 -0.01631 -1.63635 D49 1.49473 -0.00015 -0.05257 0.06707 0.01469 1.50941 D50 2.54935 -0.00144 -0.06610 0.05692 -0.00939 2.53995 D51 -0.61907 0.00016 -0.04827 0.07018 0.02160 -0.59747 D52 0.45040 -0.00030 -0.06028 0.05684 -0.00336 0.44704 D53 -2.71802 0.00130 -0.04245 0.07010 0.02763 -2.69039 D54 -3.04667 -0.00112 -0.02215 0.00094 -0.02134 -3.06801 D55 0.06768 0.00050 -0.00436 0.01436 0.01014 0.07782 Item Value Threshold Converged? Maximum Force 0.006213 0.002500 NO RMS Force 0.001411 0.001667 YES Maximum Displacement 0.150695 0.010000 NO RMS Displacement 0.035637 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.249705 0.000000 3 C 1.210453 1.352379 0.000000 4 C 2.414835 2.419955 1.529815 0.000000 5 O 2.711943 3.576501 2.388758 1.402842 0.000000 6 C 3.645248 2.798970 2.557364 1.540615 2.435684 7 O 3.861899 2.994640 2.920359 2.461478 3.025399 8 C 4.897761 4.318372 3.925326 2.561712 2.885539 9 O 5.216327 5.070924 4.457960 3.161782 2.873928 10 O 7.319631 6.506630 6.310773 4.981520 5.205637 11 C 6.197024 5.160639 5.109611 3.907027 4.429981 12 C 6.479317 5.174597 5.377275 4.495709 5.105754 13 O 6.461262 4.809908 5.314028 4.714147 5.575845 14 O 7.142546 6.076203 6.148275 5.263455 5.589278 15 H 2.284937 0.978635 1.880979 3.244527 4.253365 16 H 2.918986 2.811241 2.112417 1.110485 2.079448 17 H 2.178094 3.647099 2.313200 1.921932 0.973539 18 H 4.042509 2.627278 2.844130 2.130622 3.330325 19 H 3.797439 2.491451 2.827651 2.821832 3.635738 20 H 5.037588 4.643603 4.129801 2.638010 2.905231 21 H 6.184849 5.919007 5.393836 4.083044 3.825581 22 H 7.457789 6.774997 6.483631 5.059244 5.228851 23 H 6.382637 5.125791 5.235270 4.104226 4.867085 24 H 7.420697 6.227448 6.443072 5.757312 6.152243 6 7 8 9 10 6 C 0.000000 7 O 1.417308 0.000000 8 C 1.539896 2.391019 0.000000 9 O 2.419921 2.665053 1.402363 0.000000 10 O 3.792146 4.247195 2.430673 2.711592 0.000000 11 C 2.568451 3.109072 1.561951 2.430762 1.424692 12 C 2.963694 2.832922 2.569070 3.106417 2.393907 13 O 3.210340 2.995259 3.323042 4.071832 3.472648 14 O 3.802391 3.328385 3.234043 3.186260 2.625941 15 H 3.750539 3.784744 5.275779 5.954521 7.470883 16 H 2.145977 3.367187 2.872122 3.733202 5.130673 17 H 3.222443 3.688079 3.845895 3.806554 6.178834 18 H 1.099172 2.076238 2.134697 3.316859 3.992526 19 H 1.929686 0.969384 3.163387 3.617263 4.933524 20 H 2.152492 3.321763 1.107951 2.075886 2.746766 21 H 3.184553 3.353295 1.914200 0.974602 2.099416 22 H 4.081608 4.789091 2.629394 3.003913 0.971544 23 H 2.874581 3.664615 2.186183 3.356797 2.094999 24 H 4.290229 3.560720 4.007412 3.969869 3.574750 11 12 13 14 15 11 C 0.000000 12 C 1.522959 0.000000 13 O 2.404079 1.212852 0.000000 14 O 2.397899 1.342641 2.256824 0.000000 15 H 6.121647 6.050543 5.607622 6.907902 0.000000 16 H 4.088874 4.918369 5.099004 5.840685 3.610605 17 H 5.378754 5.996647 6.382841 6.475937 4.133419 18 H 2.612183 2.934554 2.838193 4.054672 3.591926 19 H 3.677270 3.180517 2.956965 3.798877 3.186018 20 H 2.144509 3.465968 4.158190 4.205644 5.596926 21 H 2.320385 2.987273 4.116512 2.815561 6.820789 22 H 1.950337 3.228096 4.217135 3.587000 7.752006 23 H 1.096936 2.102448 2.513539 3.241627 6.081268 24 H 3.218367 1.862109 2.286449 0.977628 6.978164 16 17 18 19 20 16 H 0.000000 17 H 2.479283 0.000000 18 H 2.318478 4.023487 0.000000 19 H 3.654272 4.154395 2.147028 0.000000 20 H 2.539128 3.815883 2.542763 4.021784 0.000000 21 H 4.564823 4.755468 3.932005 4.272500 2.509262 22 H 5.028435 6.183774 4.257727 5.497467 2.533779 23 H 4.032049 5.767797 2.504303 4.037621 2.385179 24 H 6.406836 6.980471 4.468717 3.832944 5.029427 21 22 23 24 21 H 0.000000 22 H 2.474968 0.000000 23 H 3.341534 2.298059 0.000000 24 H 3.696961 4.537629 3.936929 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -4.041060 -0.011196 0.324914 2 8 0 -2.753007 1.624164 -0.528135 3 6 0 -2.984489 0.348432 -0.143617 4 6 0 -1.829396 -0.610745 -0.436997 5 8 0 -1.951636 -1.738907 0.387790 6 6 0 -0.448075 0.054709 -0.286599 7 8 0 -0.303644 0.735627 0.948008 8 6 0 0.709006 -0.954230 -0.406944 9 8 0 0.890728 -1.642291 0.801432 10 8 0 3.112283 -1.188276 -0.685609 11 6 0 2.041591 -0.260148 -0.833742 12 6 0 2.354033 0.977241 -0.002688 13 8 0 2.030465 2.094179 -0.347309 14 8 0 3.019555 0.705379 1.131268 15 1 0 -3.577088 2.121502 -0.351300 16 1 0 -1.942947 -0.883373 -1.507491 17 1 0 -2.902513 -1.852710 0.562887 18 1 0 -0.347200 0.755125 -1.127682 19 1 0 -0.651003 1.629955 0.809353 20 1 0 0.460425 -1.653827 -1.229334 21 1 0 1.843894 -1.838125 0.855958 22 1 0 2.980436 -1.892358 -1.341949 23 1 0 1.952122 0.094337 -1.867959 24 1 0 3.098370 1.558489 1.602169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3019274 0.4076441 0.3498235 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1017.3877687081 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.405949789 A.U. after 12 cycles Convg = 0.6859D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002311746 RMS 0.000768048 Step number 13 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 3.39D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00128 0.00277 0.00529 0.00660 0.01150 Eigenvalues --- 0.01322 0.01328 0.01341 0.01931 0.02345 Eigenvalues --- 0.02773 0.03755 0.03972 0.04400 0.04819 Eigenvalues --- 0.05064 0.05152 0.05230 0.05382 0.05885 Eigenvalues --- 0.06260 0.07198 0.08093 0.08248 0.08635 Eigenvalues --- 0.15295 0.15936 0.16020 0.16056 0.16125 Eigenvalues --- 0.16795 0.17223 0.17851 0.18467 0.18915 Eigenvalues --- 0.20074 0.20916 0.22489 0.24332 0.25212 Eigenvalues --- 0.26063 0.26843 0.27374 0.29923 0.30912 Eigenvalues --- 0.32291 0.34097 0.34338 0.34604 0.34827 Eigenvalues --- 0.35769 0.38458 0.40985 0.41374 0.41663 Eigenvalues --- 0.42873 0.51293 0.51356 0.51421 0.51932 Eigenvalues --- 0.61705 0.76859 0.81746 0.92395 0.94410 Eigenvalues --- 0.994041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.453 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.06461 0.25817 -0.14627 -0.49022 0.51120 DIIS coeff's: -0.59139 0.06622 0.23222 0.09547 Cosine: 0.519 > 0.500 Length: 0.992 GDIIS step was calculated using 9 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.09055896 RMS(Int)= 0.00470261 Iteration 2 RMS(Cart)= 0.00541113 RMS(Int)= 0.00010526 Iteration 3 RMS(Cart)= 0.00002333 RMS(Int)= 0.00010379 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010379 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28742 0.00133 -0.00043 0.00103 0.00060 2.28802 R2 2.55563 0.00056 -0.00554 0.00343 -0.00211 2.55352 R3 1.84935 -0.00169 0.00408 0.00040 0.00448 1.85383 R4 2.89093 -0.00133 -0.00054 0.00003 -0.00051 2.89042 R5 2.65099 -0.00052 -0.00145 -0.00477 -0.00621 2.64477 R6 2.91134 0.00017 -0.00109 0.00352 0.00242 2.91377 R7 2.09851 -0.00048 0.00102 -0.00041 0.00061 2.09912 R8 1.83972 0.00025 0.00004 0.00044 0.00047 1.84020 R9 2.67832 0.00120 0.00028 0.00743 0.00771 2.68603 R10 2.90998 0.00172 -0.00555 0.00290 -0.00265 2.90734 R11 2.07713 0.00044 0.00005 -0.00211 -0.00206 2.07507 R12 1.83187 0.00047 -0.00028 -0.00045 -0.00073 1.83114 R13 2.65008 -0.00032 -0.00139 0.00195 0.00056 2.65064 R14 2.95166 -0.00128 -0.00244 0.00043 -0.00200 2.94966 R15 2.09372 0.00019 0.00118 0.00088 0.00205 2.09578 R16 1.84173 -0.00026 0.00012 0.00021 0.00034 1.84207 R17 2.69228 0.00120 -0.00107 0.00149 0.00041 2.69269 R18 1.83595 -0.00001 -0.00038 0.00055 0.00017 1.83612 R19 2.87797 0.00057 0.00231 0.00122 0.00353 2.88151 R20 2.07291 0.00006 0.00087 -0.00050 0.00036 2.07327 R21 2.29196 0.00008 0.00149 0.00127 0.00276 2.29472 R22 2.53722 -0.00009 -0.00581 0.00237 -0.00343 2.53379 R23 1.84745 -0.00135 0.00396 0.00180 0.00576 1.85321 A1 1.85864 -0.00009 -0.00719 0.00342 -0.00377 1.85487 A2 2.14091 0.00231 -0.00096 0.00638 0.00562 2.14653 A3 2.14959 -0.00113 0.00552 -0.00125 0.00447 2.15406 A4 1.99072 -0.00111 -0.00428 -0.00483 -0.00891 1.98181 A5 1.90252 0.00025 -0.00106 0.00473 0.00373 1.90626 A6 1.96865 -0.00201 -0.00858 -0.01237 -0.02097 1.94768 A7 1.83546 0.00037 0.00140 0.00199 0.00327 1.83873 A8 1.94776 0.00143 0.00648 0.00165 0.00810 1.95586 A9 1.93952 -0.00057 0.00338 0.00012 0.00344 1.94296 A10 1.86694 0.00044 -0.00168 0.00381 0.00202 1.86896 A11 1.85966 -0.00029 0.00068 0.00101 0.00169 1.86135 A12 1.96484 -0.00176 -0.00102 -0.00746 -0.00821 1.95663 A13 1.96392 0.00100 0.01159 -0.00316 0.00862 1.97253 A14 1.85754 -0.00031 -0.00276 0.00063 -0.00222 1.85532 A15 1.88208 0.00166 0.00327 0.00515 0.00864 1.89072 A16 1.92950 -0.00017 -0.00410 0.00117 -0.00306 1.92644 A17 1.86371 -0.00041 -0.00813 0.00421 -0.00405 1.85967 A18 1.85680 0.00126 -0.00501 0.00902 0.00401 1.86081 A19 1.92997 0.00155 0.00401 0.00351 0.00773 1.93770 A20 1.95117 -0.00053 -0.00262 -0.00208 -0.00434 1.94682 A21 1.87878 -0.00016 -0.00022 -0.00160 -0.00182 1.87696 A22 1.92082 -0.00059 -0.00197 0.00302 0.00129 1.92211 A23 1.93783 -0.00048 0.00448 -0.00433 -0.00006 1.93777 A24 1.84334 0.00012 -0.00457 0.00111 -0.00347 1.83987 A25 1.84786 0.00033 -0.00840 0.01027 0.00187 1.84973 A26 1.87537 0.00009 -0.00170 0.00490 0.00320 1.87857 A27 1.89998 0.00030 -0.00105 0.00113 -0.00019 1.89979 A28 1.96814 0.00039 0.00808 -0.00183 0.00622 1.97435 A29 1.90884 -0.00042 0.00006 0.00181 0.00193 1.91077 A30 1.89482 -0.00026 -0.00619 -0.00104 -0.00714 1.88768 A31 1.94965 -0.00025 0.00372 -0.00104 0.00288 1.95252 A32 1.84279 0.00023 -0.00482 0.00087 -0.00367 1.83912 A33 2.13940 0.00133 -0.01125 0.00700 -0.00429 2.13511 A34 1.98018 -0.00096 0.01127 -0.00574 0.00548 1.98566 A35 2.16360 -0.00037 0.00011 -0.00125 -0.00119 2.16241 A36 1.84427 0.00134 -0.01727 0.01449 -0.00277 1.84150 D1 -0.00531 -0.00040 -0.01361 -0.00634 -0.01994 -0.02525 D2 3.07079 0.00063 0.00564 -0.00138 0.00424 3.07503 D3 -0.42609 0.00129 0.02344 0.11156 0.13503 -0.29106 D4 -2.59983 0.00067 0.02195 0.11463 0.13656 -2.46328 D5 1.65486 0.00095 0.02759 0.11517 0.14277 1.79764 D6 2.78136 0.00011 0.00441 0.10625 0.11068 2.89204 D7 0.60762 -0.00051 0.00292 0.10932 0.11221 0.71983 D8 -1.42087 -0.00023 0.00856 0.10986 0.11842 -1.30244 D9 0.50892 -0.00005 -0.02209 -0.11921 -0.14129 0.36764 D10 2.69489 -0.00144 -0.02930 -0.13049 -0.15984 2.53505 D11 -1.50604 -0.00032 -0.02500 -0.12449 -0.14946 -1.65550 D12 0.88349 -0.00101 0.02246 -0.03469 -0.01226 0.87123 D13 3.01468 0.00061 0.03541 -0.03588 -0.00058 3.01411 D14 -1.23298 0.00047 0.02995 -0.03210 -0.00220 -1.23518 D15 -1.26528 -0.00092 0.02524 -0.03294 -0.00763 -1.27292 D16 0.86591 0.00069 0.03820 -0.03413 0.00405 0.86996 D17 2.90144 0.00055 0.03274 -0.03035 0.00242 2.90386 D18 2.89313 -0.00137 0.01832 -0.03659 -0.01819 2.87493 D19 -1.25886 0.00025 0.03128 -0.03777 -0.00651 -1.26538 D20 0.77666 0.00010 0.02582 -0.03399 -0.00814 0.76853 D21 -1.51991 0.00056 -0.01828 -0.08753 -0.10584 -1.62575 D22 2.58647 -0.00073 -0.03543 -0.08217 -0.11756 2.46891 D23 0.55498 -0.00111 -0.02517 -0.09084 -0.11602 0.43896 D24 -1.40083 -0.00010 0.07193 0.00543 0.07736 -1.32347 D25 2.73563 -0.00009 0.07264 0.00048 0.07321 2.80883 D26 0.71878 0.00014 0.07949 0.00122 0.08080 0.79958 D27 0.77652 -0.00047 0.08177 -0.00250 0.07913 0.85566 D28 -1.37020 -0.00046 0.08248 -0.00745 0.07498 -1.29522 D29 2.89613 -0.00022 0.08933 -0.00671 0.08257 2.97870 D30 2.85052 -0.00003 0.07410 0.00381 0.07787 2.92839 D31 0.70379 -0.00001 0.07481 -0.00114 0.07372 0.77751 D32 -1.31306 0.00022 0.08166 -0.00040 0.08131 -1.23175 D33 -2.58805 0.00005 -0.03452 0.01082 -0.02352 -2.61156 D34 -0.42379 0.00004 -0.03529 0.01271 -0.02276 -0.44655 D35 1.61082 -0.00045 -0.03959 0.01333 -0.02627 1.58454 D36 2.95481 0.00077 0.03494 -0.01115 0.02373 2.97854 D37 0.85088 0.00064 0.03830 -0.00944 0.02887 0.87975 D38 -1.19381 0.00039 0.03892 -0.01059 0.02837 -1.16544 D39 0.80290 -0.00043 0.03230 -0.01638 0.01592 0.81882 D40 -1.30103 -0.00056 0.03566 -0.01466 0.02105 -1.27998 D41 2.93746 -0.00081 0.03627 -0.01581 0.02056 2.95802 D42 -1.28998 0.00039 0.03090 -0.01348 0.01732 -1.27266 D43 2.88927 0.00026 0.03426 -0.01176 0.02246 2.91173 D44 0.84458 0.00000 0.03487 -0.01291 0.02196 0.86654 D45 1.17246 -0.00030 -0.02206 0.00533 -0.01675 1.15571 D46 -2.96222 0.00021 -0.01691 0.00314 -0.01371 -2.97593 D47 -0.93723 0.00018 -0.02380 0.00297 -0.02088 -0.95811 D48 -1.63635 0.00030 -0.07062 0.04762 -0.02290 -1.65925 D49 1.50941 0.00003 -0.07579 0.04563 -0.02997 1.47944 D50 2.53995 -0.00015 -0.06952 0.04809 -0.02170 2.51825 D51 -0.59747 -0.00042 -0.07469 0.04609 -0.02877 -0.62624 D52 0.44704 0.00016 -0.06885 0.04937 -0.01944 0.42759 D53 -2.69039 -0.00012 -0.07402 0.04738 -0.02651 -2.71690 D54 -3.06801 -0.00028 0.01195 -0.00821 0.00388 -3.06414 D55 0.07782 -0.00056 0.00709 -0.01026 -0.00331 0.07450 Item Value Threshold Converged? Maximum Force 0.002312 0.002500 YES RMS Force 0.000768 0.001667 YES Maximum Displacement 0.294712 0.010000 NO RMS Displacement 0.090686 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.252418 0.000000 3 C 1.210769 1.351263 0.000000 4 C 2.417723 2.411835 1.529545 0.000000 5 O 2.696172 3.585425 2.389081 1.399554 0.000000 6 C 3.601641 2.805764 2.540251 1.541898 2.440766 7 O 3.746885 3.038369 2.883257 2.459140 3.031010 8 C 4.872541 4.316339 3.917558 2.568964 2.905718 9 O 5.141987 5.094828 4.432877 3.132450 2.837464 10 O 7.282977 6.502740 6.298863 4.991850 5.221827 11 C 6.155150 5.154504 5.094463 3.922439 4.443869 12 C 6.388923 5.222094 5.357643 4.509729 5.086028 13 O 6.386211 4.877337 5.311901 4.752711 5.574756 14 O 6.994336 6.130293 6.099225 5.240937 5.519255 15 H 2.286735 0.981007 1.879180 3.239344 4.260464 16 H 2.976239 2.750336 2.114949 1.110807 2.079246 17 H 2.128652 3.617685 2.280992 1.920390 0.973790 18 H 4.015320 2.600981 2.822917 2.129261 3.330896 19 H 3.768800 2.608869 2.867932 2.870779 3.695766 20 H 5.088403 4.618102 4.153983 2.677529 2.990587 21 H 6.109819 5.948085 5.371612 4.060935 3.791625 22 H 7.451524 6.747066 6.476866 5.071773 5.263872 23 H 6.372667 5.083578 5.226060 4.137062 4.909229 24 H 7.249646 6.301951 6.390962 5.736129 6.073402 6 7 8 9 10 6 C 0.000000 7 O 1.421388 0.000000 8 C 1.538496 2.400582 0.000000 9 O 2.425421 2.722418 1.402657 0.000000 10 O 3.789862 4.235436 2.429802 2.719648 0.000000 11 C 2.562633 3.067466 1.560890 2.431196 1.424911 12 C 2.979949 2.778439 2.575027 3.102265 2.389471 13 O 3.239670 2.919096 3.338012 4.076399 3.463726 14 O 3.807731 3.294246 3.227675 3.166168 2.634993 15 H 3.746374 3.793899 5.268733 5.968329 7.457785 16 H 2.148869 3.366654 2.885859 3.697569 5.163954 17 H 3.193811 3.603601 3.856413 3.742551 6.187651 18 H 1.098080 2.076791 2.129617 3.325604 4.000725 19 H 1.935728 0.968997 3.143076 3.659716 4.858897 20 H 2.150691 3.337059 1.109037 2.076942 2.734729 21 H 3.194412 3.405680 1.915869 0.974780 2.113678 22 H 4.070478 4.777485 2.623071 3.005906 0.971632 23 H 2.856378 3.590329 2.186815 3.359808 2.097333 24 H 4.302134 3.520555 4.006087 3.955625 3.583593 11 12 13 14 15 11 C 0.000000 12 C 1.524827 0.000000 13 O 2.404219 1.214313 0.000000 14 O 2.402306 1.340825 2.255759 0.000000 15 H 6.103396 6.069379 5.640122 6.930075 0.000000 16 H 4.138829 4.977936 5.193158 5.857978 3.571088 17 H 5.375647 5.921883 6.321121 6.331372 4.097540 18 H 2.629801 3.018968 2.952045 4.128849 3.563811 19 H 3.573768 3.065695 2.801977 3.726276 3.266558 20 H 2.141661 3.471868 4.175703 4.198464 5.581006 21 H 2.329107 2.991504 4.126550 2.809425 6.838781 22 H 1.952758 3.227809 4.214480 3.594291 7.722788 23 H 1.097128 2.101385 2.504676 3.246806 6.032370 24 H 3.223014 1.860851 2.282316 0.980675 7.014099 16 17 18 19 20 16 H 0.000000 17 H 2.537937 0.000000 18 H 2.316470 4.005534 0.000000 19 H 3.687147 4.138326 2.126333 0.000000 20 H 2.573738 3.933498 2.502499 4.005243 0.000000 21 H 4.541380 4.694554 3.952380 4.299456 2.501411 22 H 5.058194 6.236716 4.239768 5.423683 2.514032 23 H 4.114278 5.810235 2.493073 3.883498 2.390864 24 H 6.430065 6.808561 4.560018 3.758950 5.028010 21 22 23 24 21 H 0.000000 22 H 2.477950 0.000000 23 H 3.352695 2.310402 0.000000 24 H 3.697191 4.546089 3.939020 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.960871 0.039310 0.499376 2 8 0 -2.793007 1.557163 -0.686206 3 6 0 -2.972499 0.337337 -0.133288 4 6 0 -1.836649 -0.642373 -0.432490 5 8 0 -1.938343 -1.742124 0.427135 6 6 0 -0.457852 0.041281 -0.337686 7 8 0 -0.305302 0.772346 0.871702 8 6 0 0.713879 -0.948712 -0.455709 9 8 0 0.881732 -1.673740 0.733242 10 8 0 3.121801 -1.144656 -0.715429 11 6 0 2.042489 -0.221915 -0.833781 12 6 0 2.343270 0.977993 0.057763 13 8 0 2.033267 2.110659 -0.251301 14 8 0 2.970688 0.659465 1.199122 15 1 0 -3.602000 2.073214 -0.482256 16 1 0 -1.979437 -0.943419 -1.492147 17 1 0 -2.859667 -1.766201 0.741538 18 1 0 -0.387272 0.714060 -1.202652 19 1 0 -0.574428 1.683394 0.680605 20 1 0 0.495409 -1.625281 -1.306879 21 1 0 1.833314 -1.876911 0.791633 22 1 0 2.999644 -1.829121 -1.394145 23 1 0 1.961204 0.183813 -1.849886 24 1 0 3.037683 1.497391 1.704209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2915523 0.4098072 0.3535579 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1018.4408950100 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.406466700 A.U. after 13 cycles Convg = 0.4808D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004021689 RMS 0.000966947 Step number 14 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 5.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00108 0.00230 0.00530 0.00714 0.01166 Eigenvalues --- 0.01321 0.01329 0.01355 0.01945 0.02323 Eigenvalues --- 0.02956 0.03754 0.03987 0.04381 0.04836 Eigenvalues --- 0.05071 0.05222 0.05273 0.05394 0.05994 Eigenvalues --- 0.06304 0.07177 0.08049 0.08286 0.08547 Eigenvalues --- 0.15402 0.15930 0.16021 0.16094 0.16126 Eigenvalues --- 0.16822 0.17270 0.17971 0.18408 0.18832 Eigenvalues --- 0.19991 0.20895 0.22736 0.24099 0.25212 Eigenvalues --- 0.25938 0.26717 0.27201 0.29162 0.30287 Eigenvalues --- 0.32537 0.34094 0.34340 0.34575 0.34753 Eigenvalues --- 0.35737 0.38281 0.41100 0.41226 0.41413 Eigenvalues --- 0.42691 0.51282 0.51356 0.51419 0.51921 Eigenvalues --- 0.61785 0.76884 0.82553 0.92411 0.94336 Eigenvalues --- 0.997881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.43827 -0.15682 -0.28500 0.24868 -0.43545 DIIS coeff's: 0.60384 -0.85321 0.30418 0.08374 0.02033 DIIS coeff's: -0.02511 0.13851 -0.06882 -0.01315 Cosine: 0.760 > 0.000 Length: 1.039 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.06848867 RMS(Int)= 0.01268356 Iteration 2 RMS(Cart)= 0.01298740 RMS(Int)= 0.00039956 Iteration 3 RMS(Cart)= 0.00037429 RMS(Int)= 0.00008829 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00008829 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28802 0.00069 0.00093 0.00074 0.00168 2.28970 R2 2.55352 0.00082 -0.00658 0.00140 -0.00518 2.54834 R3 1.85383 -0.00382 0.00310 -0.00424 -0.00114 1.85270 R4 2.89042 -0.00127 -0.00311 -0.00373 -0.00684 2.88359 R5 2.64477 0.00022 -0.00462 -0.00159 -0.00621 2.63857 R6 2.91377 0.00069 0.00092 0.00333 0.00425 2.91801 R7 2.09912 -0.00088 0.00167 -0.00243 -0.00076 2.09836 R8 1.84020 0.00031 0.00064 0.00060 0.00124 1.84144 R9 2.68603 -0.00008 0.00347 0.00548 0.00895 2.69499 R10 2.90734 0.00114 -0.00130 -0.00092 -0.00222 2.90512 R11 2.07507 0.00091 -0.00050 -0.00046 -0.00095 2.07412 R12 1.83114 0.00018 -0.00059 -0.00053 -0.00112 1.83002 R13 2.65064 -0.00091 -0.00067 -0.00049 -0.00115 2.64948 R14 2.94966 -0.00055 0.00211 -0.00458 -0.00247 2.94719 R15 2.09578 0.00001 0.00058 -0.00018 0.00040 2.09617 R16 1.84207 -0.00048 0.00046 -0.00103 -0.00057 1.84149 R17 2.69269 0.00126 -0.00219 0.00218 -0.00001 2.69268 R18 1.83612 -0.00004 -0.00000 0.00022 0.00022 1.83634 R19 2.88151 0.00000 -0.00035 0.00004 -0.00031 2.88120 R20 2.07327 -0.00002 0.00085 -0.00036 0.00049 2.07376 R21 2.29472 -0.00135 0.00344 -0.00086 0.00258 2.29730 R22 2.53379 0.00069 -0.00661 0.00163 -0.00498 2.52881 R23 1.85321 -0.00402 0.00339 -0.00331 0.00008 1.85329 A1 1.85487 0.00070 -0.00130 0.00214 0.00084 1.85570 A2 2.14653 0.00104 0.00051 0.00751 0.00812 2.15465 A3 2.15406 -0.00142 0.00318 -0.00333 -0.00004 2.15402 A4 1.98181 0.00038 -0.00379 -0.00451 -0.00820 1.97361 A5 1.90626 -0.00020 0.00736 0.00227 0.00975 1.91601 A6 1.94768 -0.00156 -0.01065 -0.01532 -0.02602 1.92167 A7 1.83873 0.00060 0.00062 0.00622 0.00672 1.84546 A8 1.95586 0.00174 0.00811 0.00154 0.00970 1.96556 A9 1.94296 -0.00075 -0.00275 -0.00049 -0.00330 1.93966 A10 1.86896 0.00008 -0.00349 0.00592 0.00237 1.87133 A11 1.86135 -0.00027 0.00115 0.00236 0.00351 1.86487 A12 1.95663 -0.00217 -0.00614 -0.00883 -0.01489 1.94174 A13 1.97253 0.00161 0.00911 -0.00798 0.00118 1.97371 A14 1.85532 -0.00050 -0.00419 0.00721 0.00292 1.85824 A15 1.89072 0.00106 0.00482 0.00250 0.00742 1.89814 A16 1.92644 0.00066 -0.00296 0.00197 -0.00106 1.92539 A17 1.85967 -0.00060 -0.00089 0.00608 0.00511 1.86478 A18 1.86081 0.00143 -0.00422 0.01268 0.00846 1.86928 A19 1.93770 0.00007 0.00405 -0.00541 -0.00120 1.93650 A20 1.94682 0.00187 0.00193 -0.00741 -0.00530 1.94153 A21 1.87696 -0.00050 0.00356 0.00145 0.00497 1.88193 A22 1.92211 -0.00094 -0.00507 0.00376 -0.00108 1.92103 A23 1.93777 0.00037 0.00033 0.00080 0.00101 1.93878 A24 1.83987 -0.00088 -0.00543 0.00736 0.00187 1.84173 A25 1.84973 -0.00031 -0.00325 0.00208 -0.00117 1.84856 A26 1.87857 -0.00032 -0.00035 -0.00061 -0.00096 1.87761 A27 1.89979 -0.00046 -0.00017 0.00517 0.00508 1.90486 A28 1.97435 0.00145 0.00098 -0.01025 -0.00929 1.96506 A29 1.91077 -0.00048 -0.00116 -0.00117 -0.00229 1.90847 A30 1.88768 -0.00008 0.00244 0.00639 0.00890 1.89659 A31 1.95252 -0.00029 -0.00072 -0.00276 -0.00341 1.94911 A32 1.83912 -0.00012 -0.00159 0.00233 0.00069 1.83980 A33 2.13511 0.00225 -0.00858 0.00816 -0.00079 2.13432 A34 1.98566 -0.00227 0.00932 -0.00724 0.00171 1.98738 A35 2.16241 0.00001 0.00003 -0.00095 -0.00129 2.16112 A36 1.84150 0.00164 -0.00709 0.01256 0.00548 1.84698 D1 -0.02525 0.00032 -0.01272 0.00970 -0.00304 -0.02829 D2 3.07503 0.00042 -0.00684 0.00076 -0.00606 3.06898 D3 -0.29106 0.00078 0.11927 0.09233 0.21155 -0.07951 D4 -2.46328 -0.00021 0.11097 0.09935 0.21031 -2.25297 D5 1.79764 0.00013 0.12015 0.09639 0.21657 2.01421 D6 2.89204 0.00061 0.11336 0.10101 0.21435 3.10639 D7 0.71983 -0.00038 0.10506 0.10804 0.21310 0.93293 D8 -1.30244 -0.00004 0.11424 0.10507 0.21936 -1.08308 D9 0.36764 -0.00023 -0.11164 -0.13740 -0.24916 0.11847 D10 2.53505 -0.00117 -0.11449 -0.15435 -0.26876 2.26629 D11 -1.65550 -0.00041 -0.11534 -0.14608 -0.26137 -1.91687 D12 0.87123 -0.00058 -0.02075 -0.01068 -0.03149 0.83974 D13 3.01411 0.00036 -0.01189 -0.02018 -0.03217 2.98193 D14 -1.23518 0.00019 -0.01077 -0.01262 -0.02349 -1.25867 D15 -1.27292 -0.00044 -0.02860 -0.00347 -0.03199 -1.30491 D16 0.86996 0.00050 -0.01974 -0.01297 -0.03268 0.83728 D17 2.90386 0.00033 -0.01862 -0.00541 -0.02400 2.87987 D18 2.87493 -0.00064 -0.02783 -0.00781 -0.03556 2.83937 D19 -1.26538 0.00031 -0.01897 -0.01731 -0.03625 -1.30163 D20 0.76853 0.00014 -0.01784 -0.00975 -0.02757 0.74096 D21 -1.62575 0.00032 -0.09518 -0.11377 -0.20896 -1.83471 D22 2.46891 -0.00100 -0.10634 -0.09922 -0.20552 2.26339 D23 0.43896 -0.00125 -0.10630 -0.10907 -0.21541 0.22354 D24 -1.32347 -0.00049 -0.00656 -0.01435 -0.02094 -1.34440 D25 2.80883 -0.00067 -0.00503 -0.00998 -0.01491 2.79393 D26 0.79958 -0.00032 -0.00153 -0.01571 -0.01720 0.78237 D27 0.85566 -0.00138 -0.00427 -0.02947 -0.03382 0.82184 D28 -1.29522 -0.00156 -0.00274 -0.02510 -0.02779 -1.32301 D29 2.97870 -0.00121 0.00076 -0.03083 -0.03008 2.94862 D30 2.92839 -0.00038 -0.00570 -0.02256 -0.02834 2.90005 D31 0.77751 -0.00056 -0.00417 -0.01819 -0.02231 0.75520 D32 -1.23175 -0.00021 -0.00066 -0.02392 -0.02461 -1.25636 D33 -2.61156 -0.00065 -0.02214 0.01618 -0.00590 -2.61746 D34 -0.44655 0.00113 -0.01979 0.00557 -0.01426 -0.46081 D35 1.58454 -0.00031 -0.02940 0.01739 -0.01203 1.57252 D36 2.97854 0.00074 0.01795 -0.00115 0.01679 2.99534 D37 0.87975 0.00023 0.01420 -0.00620 0.00805 0.88779 D38 -1.16544 -0.00021 0.01639 -0.00200 0.01436 -1.15108 D39 0.81882 0.00001 0.01447 0.00831 0.02280 0.84162 D40 -1.27998 -0.00051 0.01072 0.00327 0.01405 -1.26592 D41 2.95802 -0.00094 0.01291 0.00746 0.02037 2.97839 D42 -1.27266 0.00058 0.02004 0.00109 0.02109 -1.25157 D43 2.91173 0.00006 0.01629 -0.00395 0.01234 2.92408 D44 0.86654 -0.00037 0.01848 0.00024 0.01866 0.88520 D45 1.15571 -0.00071 -0.03708 0.01503 -0.02211 1.13360 D46 -2.97593 0.00074 -0.03445 0.00966 -0.02475 -3.00068 D47 -0.95811 0.00039 -0.03527 0.01479 -0.02046 -0.97857 D48 -1.65925 -0.00043 0.01106 0.04384 0.05483 -1.60442 D49 1.47944 0.00014 0.00000 0.02957 0.02965 1.50909 D50 2.51825 -0.00072 0.00888 0.03943 0.04824 2.56649 D51 -0.62624 -0.00015 -0.00217 0.02516 0.02306 -0.60319 D52 0.42759 -0.00028 0.00922 0.03819 0.04734 0.47493 D53 -2.71690 0.00029 -0.00183 0.02392 0.02216 -2.69475 D54 -3.06414 -0.00075 0.01944 -0.00804 0.01159 -3.05255 D55 0.07450 -0.00016 0.00870 -0.02254 -0.01404 0.06047 Item Value Threshold Converged? Maximum Force 0.004022 0.002500 NO RMS Force 0.000967 0.001667 YES Maximum Displacement 0.362478 0.010000 NO RMS Displacement 0.075628 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.255668 0.000000 3 C 1.211656 1.348522 0.000000 4 C 2.415162 2.400056 1.525928 0.000000 5 O 2.684381 3.592961 2.391656 1.396269 0.000000 6 C 3.520614 2.860608 2.516467 1.544145 2.447922 7 O 3.550175 3.150202 2.821714 2.452504 3.045921 8 C 4.799650 4.355222 3.897605 2.570859 2.902416 9 O 5.034199 5.151572 4.409444 3.144648 2.861164 10 O 7.201365 6.547266 6.277988 4.994269 5.227822 11 C 6.064375 5.199611 5.065483 3.917368 4.441252 12 C 6.237918 5.300686 5.308933 4.498051 5.089946 13 O 6.173339 4.907276 5.203268 4.688989 5.528896 14 O 6.845983 6.251067 6.076742 5.259795 5.563398 15 H 2.293239 0.980405 1.876939 3.229393 4.266375 16 H 3.051969 2.643503 2.116734 1.110404 2.073785 17 H 2.086966 3.592391 2.256207 1.920376 0.974446 18 H 3.973052 2.635990 2.810399 2.133081 3.333611 19 H 3.754814 2.889161 2.970422 2.962868 3.807347 20 H 5.072636 4.622627 4.149728 2.677179 2.960507 21 H 5.998797 6.008973 5.347659 4.070449 3.810627 22 H 7.387186 6.758137 6.449827 5.059455 5.243566 23 H 6.302315 5.092997 5.191092 4.118413 4.888936 24 H 7.063943 6.429679 6.350748 5.742094 6.106418 6 7 8 9 10 6 C 0.000000 7 O 1.426126 0.000000 8 C 1.537322 2.409778 0.000000 9 O 2.422947 2.714114 1.402047 0.000000 10 O 3.789133 4.262344 2.433097 2.733775 0.000000 11 C 2.555961 3.087380 1.559585 2.428698 1.424904 12 C 2.964914 2.791255 2.565874 3.082294 2.397000 13 O 3.177435 2.871506 3.304436 4.027883 3.481998 14 O 3.817934 3.334175 3.233738 3.165457 2.638267 15 H 3.773509 3.846997 5.288856 5.997939 7.482770 16 H 2.152335 3.360722 2.907919 3.737768 5.178624 17 H 3.125641 3.446677 3.800415 3.662724 6.136534 18 H 1.097575 2.079774 2.132112 3.323123 3.990916 19 H 1.945224 0.968404 3.091810 3.604980 4.746938 20 H 2.153574 3.345452 1.109246 2.077280 2.729606 21 H 3.192635 3.408532 1.914318 0.974476 2.131826 22 H 4.059339 4.791557 2.616298 3.011776 0.971748 23 H 2.840251 3.602245 2.184162 3.358203 2.095161 24 H 4.301489 3.543892 4.003449 3.937696 3.591873 11 12 13 14 15 11 C 0.000000 12 C 1.524665 0.000000 13 O 2.404712 1.215678 0.000000 14 O 2.401353 1.338188 2.253814 0.000000 15 H 6.126055 6.109203 5.627235 7.008022 0.000000 16 H 4.142578 4.968331 5.130706 5.877974 3.496786 17 H 5.308264 5.804725 6.148692 6.225295 4.067569 18 H 2.617467 2.993678 2.883430 4.121585 3.581151 19 H 3.457691 2.897110 2.560008 3.590538 3.493058 20 H 2.142132 3.467852 4.156744 4.201057 5.584403 21 H 2.328995 2.978872 4.098103 2.808619 6.872402 22 H 1.952185 3.234565 4.233137 3.596093 7.723406 23 H 1.097386 2.101955 2.514208 3.242063 6.029190 24 H 3.224082 1.862331 2.284023 0.980717 7.093068 16 17 18 19 20 16 H 0.000000 17 H 2.630649 0.000000 18 H 2.314175 3.969130 0.000000 19 H 3.751018 4.123067 2.105844 0.000000 20 H 2.604684 3.926480 2.519970 3.979968 0.000000 21 H 4.576812 4.616035 3.948367 4.220331 2.496107 22 H 5.063284 6.197593 4.226873 5.321052 2.497474 23 H 4.098797 5.757489 2.470822 3.765169 2.396156 24 H 6.435847 6.669512 4.545557 3.606180 5.025840 21 22 23 24 21 H 0.000000 22 H 2.487786 0.000000 23 H 3.355245 2.313788 0.000000 24 H 3.683384 4.552959 3.939715 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.821809 0.099863 0.688068 2 8 0 -2.881926 1.464655 -0.842292 3 6 0 -2.944647 0.330582 -0.115341 4 6 0 -1.832643 -0.658422 -0.452648 5 8 0 -1.935537 -1.783127 0.368338 6 6 0 -0.456248 0.032892 -0.343068 7 8 0 -0.338748 0.760114 0.878070 8 6 0 0.721711 -0.949245 -0.448786 9 8 0 0.896926 -1.653058 0.751081 10 8 0 3.132569 -1.119866 -0.729166 11 6 0 2.040381 -0.210687 -0.833422 12 6 0 2.319936 0.992425 0.060430 13 8 0 1.942644 2.112987 -0.222172 14 8 0 2.980604 0.690186 1.184226 15 1 0 -3.670774 1.992855 -0.597512 16 1 0 -1.981701 -0.926725 -1.519790 17 1 0 -2.763574 -1.689331 0.873413 18 1 0 -0.380759 0.713583 -1.200759 19 1 0 -0.424939 1.699577 0.659467 20 1 0 0.512592 -1.641021 -1.290299 21 1 0 1.849096 -1.852625 0.807208 22 1 0 3.001815 -1.813493 -1.397058 23 1 0 1.946710 0.195628 -1.848504 24 1 0 3.022811 1.522241 1.701631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2795589 0.4127474 0.3584965 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1019.8961034226 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.407442607 A.U. after 13 cycles Convg = 0.5334D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003975157 RMS 0.001103936 Step number 15 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 8.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00040 0.00230 0.00531 0.00686 0.01167 Eigenvalues --- 0.01320 0.01328 0.01562 0.01838 0.02632 Eigenvalues --- 0.03013 0.03726 0.04031 0.04393 0.05037 Eigenvalues --- 0.05076 0.05258 0.05393 0.05439 0.05912 Eigenvalues --- 0.06346 0.07160 0.07870 0.08100 0.08270 Eigenvalues --- 0.15393 0.15903 0.16004 0.16110 0.16227 Eigenvalues --- 0.16832 0.17261 0.17618 0.18289 0.18812 Eigenvalues --- 0.19997 0.20884 0.22580 0.24168 0.24945 Eigenvalues --- 0.25809 0.26491 0.27169 0.28800 0.30200 Eigenvalues --- 0.32581 0.34093 0.34341 0.34464 0.34880 Eigenvalues --- 0.35909 0.38466 0.41000 0.41355 0.42535 Eigenvalues --- 0.42708 0.51261 0.51366 0.51426 0.51919 Eigenvalues --- 0.61338 0.76892 0.80301 0.92464 0.94041 Eigenvalues --- 0.997321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.97849 0.27912 -0.34762 -0.50380 0.53071 DIIS coeff's: -0.37350 0.71571 -1.08643 0.69850 0.14647 DIIS coeff's: -0.01561 -0.19352 0.26001 -0.08031 -0.00823 Cosine: 0.347 > 0.000 Length: 1.255 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.11252125 RMS(Int)= 0.00437620 Iteration 2 RMS(Cart)= 0.00627604 RMS(Int)= 0.00017927 Iteration 3 RMS(Cart)= 0.00003262 RMS(Int)= 0.00017805 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017805 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28970 -0.00022 -0.00063 0.00199 0.00136 2.29106 R2 2.54834 0.00127 -0.00044 0.00105 0.00061 2.54894 R3 1.85270 -0.00351 0.00145 -0.00594 -0.00449 1.84821 R4 2.88359 -0.00023 0.00437 -0.00572 -0.00135 2.88223 R5 2.63857 0.00139 0.00113 0.00165 0.00278 2.64134 R6 2.91801 0.00114 0.00004 0.00573 0.00577 2.92378 R7 2.09836 -0.00204 -0.00195 -0.00655 -0.00849 2.08987 R8 1.84144 -0.00000 0.00008 0.00006 0.00014 1.84158 R9 2.69499 -0.00129 -0.00189 0.00594 0.00405 2.69904 R10 2.90512 0.00273 0.00582 0.00122 0.00704 2.91216 R11 2.07412 0.00072 0.00295 -0.00058 0.00237 2.07648 R12 1.83002 0.00017 0.00082 -0.00115 -0.00034 1.82968 R13 2.64948 -0.00002 -0.00209 0.00270 0.00061 2.65009 R14 2.94719 0.00034 -0.00816 -0.00217 -0.01033 2.93686 R15 2.09617 -0.00018 0.00184 -0.00153 0.00031 2.09649 R16 1.84149 -0.00026 -0.00007 -0.00183 -0.00190 1.83959 R17 2.69268 0.00044 0.00439 0.00094 0.00533 2.69801 R18 1.83634 -0.00020 -0.00019 -0.00035 -0.00054 1.83580 R19 2.88120 -0.00040 0.00618 -0.00277 0.00341 2.88461 R20 2.07376 0.00006 0.00034 0.00031 0.00065 2.07441 R21 2.29730 -0.00150 -0.00084 0.00042 -0.00043 2.29687 R22 2.52881 0.00177 -0.00232 0.00254 0.00022 2.52902 R23 1.85329 -0.00398 0.00126 -0.00527 -0.00401 1.84928 A1 1.85570 0.00087 -0.00020 0.00382 0.00362 1.85932 A2 2.15465 -0.00032 -0.00384 0.00950 0.00580 2.16046 A3 2.15402 -0.00043 -0.00353 -0.00274 -0.00613 2.14789 A4 1.97361 0.00079 0.00715 -0.00607 0.00122 1.97483 A5 1.91601 -0.00105 -0.00475 0.00052 -0.00429 1.91173 A6 1.92167 -0.00071 0.00878 -0.01857 -0.00969 1.91198 A7 1.84546 0.00093 0.00174 0.01269 0.01479 1.86025 A8 1.96556 0.00192 0.00090 0.00305 0.00383 1.96939 A9 1.93966 -0.00086 -0.00582 -0.00541 -0.01112 1.92853 A10 1.87133 -0.00027 -0.00137 0.00818 0.00724 1.87857 A11 1.86487 -0.00055 0.00034 0.00056 0.00090 1.86577 A12 1.94174 -0.00199 -0.00364 -0.01003 -0.01355 1.92820 A13 1.97371 0.00087 0.00766 -0.01508 -0.00719 1.96652 A14 1.85824 -0.00026 -0.00732 0.01037 0.00301 1.86126 A15 1.89814 0.00150 0.01120 0.00506 0.01639 1.91452 A16 1.92539 0.00040 -0.00610 0.00205 -0.00428 1.92111 A17 1.86478 -0.00051 -0.00294 0.00868 0.00575 1.87053 A18 1.86928 0.00031 0.00269 0.00880 0.01149 1.88077 A19 1.93650 0.00002 0.01436 -0.00751 0.00724 1.94374 A20 1.94153 0.00304 0.00584 -0.00388 0.00257 1.94410 A21 1.88193 -0.00097 -0.00386 -0.00183 -0.00558 1.87635 A22 1.92103 -0.00136 0.00544 0.00521 0.01118 1.93221 A23 1.93878 0.00044 -0.01300 -0.00026 -0.01360 1.92518 A24 1.84173 -0.00119 -0.01209 0.00889 -0.00311 1.83862 A25 1.84856 0.00030 0.00058 0.00449 0.00507 1.85363 A26 1.87761 -0.00046 0.00021 -0.00336 -0.00315 1.87446 A27 1.90486 -0.00078 -0.00056 0.00416 0.00316 1.90802 A28 1.96506 0.00254 0.02227 -0.01576 0.00666 1.97172 A29 1.90847 -0.00064 -0.00329 -0.00016 -0.00305 1.90543 A30 1.89659 -0.00120 -0.01275 0.00495 -0.00784 1.88875 A31 1.94911 0.00030 -0.00575 0.00077 -0.00461 1.94450 A32 1.83980 -0.00016 -0.00084 0.00585 0.00557 1.84537 A33 2.13432 0.00216 -0.00254 0.00910 0.00660 2.14092 A34 1.98738 -0.00227 0.00604 -0.01057 -0.00450 1.98288 A35 2.16112 0.00015 -0.00363 0.00185 -0.00173 2.15939 A36 1.84698 0.00113 -0.00187 0.01459 0.01272 1.85970 D1 -0.02829 0.00043 -0.00423 0.01261 0.00809 -0.02020 D2 3.06898 0.00134 0.01967 0.02934 0.04929 3.11827 D3 -0.07951 0.00083 -0.05672 0.11553 0.05878 -0.02072 D4 -2.25297 -0.00039 -0.06037 0.12409 0.06346 -2.18951 D5 2.01421 -0.00022 -0.06492 0.11670 0.05178 2.06598 D6 3.10639 -0.00008 -0.08104 0.09845 0.01758 3.12397 D7 0.93293 -0.00130 -0.08469 0.10701 0.02225 0.95518 D8 -1.08308 -0.00114 -0.08924 0.09962 0.01057 -1.07251 D9 0.11847 -0.00077 0.04403 -0.21792 -0.17393 -0.05545 D10 2.26629 -0.00111 0.05244 -0.23937 -0.18685 2.07943 D11 -1.91687 -0.00075 0.04780 -0.23058 -0.18282 -2.09969 D12 0.83974 -0.00093 0.07178 -0.00187 0.07004 0.90978 D13 2.98193 0.00018 0.08992 -0.01393 0.07606 3.05800 D14 -1.25867 -0.00012 0.08614 -0.00511 0.08099 -1.17768 D15 -1.30491 -0.00040 0.07095 0.00892 0.07995 -1.22496 D16 0.83728 0.00070 0.08909 -0.00314 0.08597 0.92325 D17 2.87987 0.00040 0.08531 0.00568 0.09090 2.97077 D18 2.83937 -0.00035 0.07833 0.00812 0.08646 2.92583 D19 -1.30163 0.00076 0.09647 -0.00394 0.09249 -1.20914 D20 0.74096 0.00046 0.09268 0.00488 0.09742 0.83837 D21 -1.83471 -0.00019 0.04853 -0.18976 -0.14128 -1.97599 D22 2.26339 -0.00101 0.03272 -0.16722 -0.13435 2.12903 D23 0.22354 -0.00150 0.03336 -0.18185 -0.14857 0.07497 D24 -1.34440 -0.00025 0.08712 -0.00172 0.08529 -1.25912 D25 2.79393 -0.00066 0.06394 -0.00034 0.06372 2.85765 D26 0.78237 -0.00031 0.07709 -0.00787 0.06931 0.85169 D27 0.82184 -0.00109 0.09650 -0.02146 0.07487 0.89671 D28 -1.32301 -0.00151 0.07332 -0.02008 0.05330 -1.26971 D29 2.94862 -0.00116 0.08647 -0.02761 0.05889 3.00751 D30 2.90005 -0.00010 0.09364 -0.01149 0.08201 2.98206 D31 0.75520 -0.00052 0.07046 -0.01011 0.06043 0.81563 D32 -1.25636 -0.00016 0.08361 -0.01764 0.06603 -1.19033 D33 -2.61746 -0.00133 -0.05346 -0.00041 -0.05370 -2.67116 D34 -0.46081 0.00161 -0.03019 -0.00690 -0.03722 -0.49803 D35 1.57252 -0.00042 -0.04948 0.00707 -0.04245 1.53006 D36 2.99534 0.00051 0.06496 -0.01962 0.04534 3.04068 D37 0.88779 0.00091 0.06726 -0.01848 0.04872 0.93651 D38 -1.15108 -0.00002 0.05574 -0.01613 0.03973 -1.11135 D39 0.84162 -0.00067 0.03708 -0.01102 0.02614 0.86776 D40 -1.26592 -0.00026 0.03938 -0.00988 0.02951 -1.23641 D41 2.97839 -0.00119 0.02787 -0.00752 0.02052 2.99891 D42 -1.25157 0.00022 0.05700 -0.01864 0.03824 -1.21333 D43 2.92408 0.00062 0.05930 -0.01750 0.04161 2.96569 D44 0.88520 -0.00031 0.04779 -0.01515 0.03263 0.91783 D45 1.13360 -0.00084 -0.00089 0.01502 0.01423 1.14783 D46 -3.00068 0.00104 0.01823 0.00138 0.01943 -2.98125 D47 -0.97857 0.00029 0.00688 0.01193 0.01890 -0.95967 D48 -1.60442 -0.00108 -0.15016 0.05479 -0.09514 -1.69955 D49 1.50909 0.00043 -0.13859 0.06910 -0.06913 1.43997 D50 2.56649 -0.00091 -0.15383 0.05630 -0.09798 2.46851 D51 -0.60319 0.00060 -0.14226 0.07061 -0.07197 -0.67516 D52 0.47493 -0.00057 -0.14129 0.04966 -0.09160 0.38333 D53 -2.69475 0.00095 -0.12972 0.06397 -0.06559 -2.76034 D54 -3.05255 -0.00126 -0.01722 -0.02459 -0.04162 -3.09417 D55 0.06047 0.00032 -0.00505 -0.00989 -0.01514 0.04533 Item Value Threshold Converged? Maximum Force 0.003975 0.002500 NO RMS Force 0.001104 0.001667 YES Maximum Displacement 0.486395 0.010000 NO RMS Displacement 0.112965 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.260078 0.000000 3 C 1.212376 1.348843 0.000000 4 C 2.411197 2.400668 1.525213 0.000000 5 O 2.671179 3.592375 2.388634 1.397739 0.000000 6 C 3.491439 2.863012 2.509839 1.547198 2.454827 7 O 3.500371 3.218504 2.834452 2.445391 2.997646 8 C 4.797563 4.339828 3.897675 2.570372 2.945130 9 O 5.037898 5.168622 4.417878 3.100692 2.822616 10 O 7.196562 6.532872 6.278732 4.996445 5.268626 11 C 6.035977 5.191358 5.058579 3.925732 4.467497 12 C 6.210433 5.396430 5.344113 4.523857 5.066242 13 O 6.217423 5.110861 5.327175 4.809296 5.579883 14 O 6.772465 6.336959 6.074962 5.216447 5.442034 15 H 2.302461 0.978029 1.877940 3.230062 4.264677 16 H 3.072598 2.650927 2.124193 1.105910 2.063791 17 H 2.069103 3.586246 2.249378 1.922327 0.974523 18 H 3.910009 2.580908 2.764490 2.138936 3.349885 19 H 3.792130 3.065706 3.074883 3.022327 3.813837 20 H 5.097314 4.557426 4.144527 2.697102 3.085907 21 H 6.003187 6.035356 5.360290 4.032380 3.771786 22 H 7.391447 6.695443 6.436621 5.063491 5.329603 23 H 6.253131 5.031511 5.156939 4.135841 4.942991 24 H 7.036113 6.603367 6.411187 5.748789 6.009119 6 7 8 9 10 6 C 0.000000 7 O 1.428270 0.000000 8 C 1.541046 2.428635 0.000000 9 O 2.432346 2.781960 1.402367 0.000000 10 O 3.797569 4.288853 2.433514 2.759181 0.000000 11 C 2.556751 3.074392 1.554119 2.433766 1.427725 12 C 2.999713 2.789889 2.568482 3.079898 2.393985 13 O 3.284542 2.909904 3.353951 4.068218 3.459319 14 O 3.814803 3.329339 3.196403 3.110526 2.653450 15 H 3.756897 3.879865 5.265638 6.015515 7.455250 16 H 2.157206 3.365924 2.864266 3.616599 5.142189 17 H 3.066440 3.280786 3.792116 3.584758 6.121282 18 H 1.098828 2.079567 2.140615 3.341042 4.014214 19 H 1.954756 0.968226 3.066503 3.636911 4.687597 20 H 2.152725 3.361384 1.109412 2.068138 2.708132 21 H 3.212882 3.490347 1.917353 0.973470 2.175310 22 H 4.058123 4.813968 2.622566 3.053111 0.971461 23 H 2.819270 3.544443 2.177353 3.361382 2.094688 24 H 4.345594 3.583450 3.997294 3.913614 3.591915 11 12 13 14 15 11 C 0.000000 12 C 1.526470 0.000000 13 O 2.410440 1.215451 0.000000 14 O 2.399497 1.338302 2.252678 0.000000 15 H 6.095471 6.169735 5.781927 7.068567 0.000000 16 H 4.150166 5.021933 5.309588 5.843514 3.519099 17 H 5.262007 5.673945 6.084672 5.988424 4.061494 18 H 2.651344 3.102267 3.076797 4.198824 3.502941 19 H 3.366311 2.824667 2.526961 3.542700 3.628279 20 H 2.135093 3.471461 4.208176 4.163380 5.523076 21 H 2.354508 2.998133 4.142064 2.785402 6.898528 22 H 1.952333 3.230387 4.210189 3.608404 7.653224 23 H 1.097730 2.108030 2.511786 3.255097 5.939642 24 H 3.228541 1.869476 2.293492 0.978595 7.240186 16 17 18 19 20 16 H 0.000000 17 H 2.682362 0.000000 18 H 2.358327 3.924130 0.000000 19 H 3.834944 4.027631 2.104867 0.000000 20 H 2.554879 4.033036 2.496643 3.954317 0.000000 21 H 4.459820 4.533887 3.986274 4.255080 2.473208 22 H 5.011213 6.249466 4.215705 5.254429 2.478209 23 H 4.148522 5.743205 2.470464 3.618822 2.397502 24 H 6.462671 6.441836 4.674951 3.616006 5.016041 21 22 23 24 21 H 0.000000 22 H 2.540441 0.000000 23 H 3.379460 2.303598 0.000000 24 H 3.678332 4.553045 3.954622 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.792416 0.163325 -0.728243 2 8 0 2.933821 1.373491 0.976535 3 6 0 2.961701 0.314337 0.141794 4 6 0 1.839896 -0.685262 0.403762 5 8 0 1.926303 -1.735872 -0.514076 6 6 0 0.475758 0.043207 0.355965 7 8 0 0.351237 0.791878 -0.853970 8 6 0 -0.717980 -0.921410 0.494989 9 8 0 -0.891885 -1.689719 -0.665223 10 8 0 -3.122888 -1.070860 0.835683 11 6 0 -2.024680 -0.158646 0.849969 12 6 0 -2.334637 0.976628 -0.122239 13 8 0 -2.044770 2.134463 0.107362 14 8 0 -2.948257 0.572048 -1.240648 15 1 0 3.699003 1.934692 0.739701 16 1 0 1.984287 -1.058782 1.434621 17 1 0 2.660134 -1.523763 -1.119217 18 1 0 0.449372 0.719008 1.222001 19 1 0 0.341375 1.731416 -0.620234 20 1 0 -0.516131 -1.578913 1.365472 21 1 0 -1.836362 -1.923338 -0.697322 22 1 0 -2.983597 -1.704521 1.558739 23 1 0 -1.909820 0.314886 1.833628 24 1 0 -3.056431 1.366166 -1.802184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2731029 0.4077895 0.3595173 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1018.3544231438 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.408032949 A.U. after 15 cycles Convg = 0.5998D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004354031 RMS 0.001096568 Step number 16 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.86D+00 RLast= 5.87D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00027 0.00273 0.00506 0.00677 0.01036 Eigenvalues --- 0.01236 0.01330 0.01359 0.01865 0.02675 Eigenvalues --- 0.03091 0.03664 0.03915 0.04507 0.04932 Eigenvalues --- 0.05200 0.05285 0.05331 0.05614 0.05803 Eigenvalues --- 0.06276 0.07180 0.07967 0.08205 0.08329 Eigenvalues --- 0.15336 0.15941 0.16014 0.16137 0.16174 Eigenvalues --- 0.16973 0.17326 0.17539 0.18305 0.18628 Eigenvalues --- 0.19933 0.20867 0.22514 0.23942 0.25075 Eigenvalues --- 0.26234 0.26895 0.27589 0.28923 0.30845 Eigenvalues --- 0.32671 0.34094 0.34284 0.34380 0.34725 Eigenvalues --- 0.35864 0.38700 0.41007 0.41297 0.41806 Eigenvalues --- 0.43162 0.51319 0.51356 0.51432 0.51923 Eigenvalues --- 0.61321 0.76875 0.79174 0.92400 0.94176 Eigenvalues --- 0.997511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.49473 0.16730 0.33797 Cosine: 0.970 > 0.840 Length: 0.821 GDIIS step was calculated using 3 of the last 16 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.948 Iteration 1 RMS(Cart)= 0.06570059 RMS(Int)= 0.03412529 Iteration 2 RMS(Cart)= 0.03189480 RMS(Int)= 0.00261340 Iteration 3 RMS(Cart)= 0.00249610 RMS(Int)= 0.00005146 Iteration 4 RMS(Cart)= 0.00000952 RMS(Int)= 0.00005115 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005115 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29106 -0.00147 -0.00119 0.00207 0.00088 2.29194 R2 2.54894 0.00026 0.00137 -0.00188 -0.00051 2.54843 R3 1.84821 -0.00143 0.00252 -0.00758 -0.00507 1.84314 R4 2.88223 0.00107 0.00284 -0.00642 -0.00359 2.87865 R5 2.64134 -0.00011 0.00066 -0.00341 -0.00275 2.63859 R6 2.92378 0.00053 -0.00413 0.01278 0.00865 2.93243 R7 2.08987 -0.00076 0.00431 -0.01332 -0.00901 2.08086 R8 1.84158 -0.00015 -0.00047 0.00125 0.00079 1.84237 R9 2.69904 -0.00252 -0.00481 0.01046 0.00565 2.70468 R10 2.91216 0.00007 -0.00266 0.00957 0.00691 2.91906 R11 2.07648 -0.00019 -0.00083 0.00128 0.00045 2.07693 R12 1.82968 -0.00001 0.00052 -0.00158 -0.00106 1.82862 R13 2.65009 -0.00074 0.00008 -0.00146 -0.00138 2.64871 R14 2.93686 0.00059 0.00574 -0.01224 -0.00650 2.93036 R15 2.09649 0.00033 -0.00028 0.00091 0.00063 2.09712 R16 1.83959 0.00046 0.00109 -0.00218 -0.00108 1.83851 R17 2.69801 -0.00054 -0.00255 0.00452 0.00197 2.69998 R18 1.83580 0.00003 0.00019 -0.00054 -0.00035 1.83545 R19 2.88461 -0.00117 -0.00154 0.00053 -0.00100 2.88361 R20 2.07441 -0.00026 -0.00047 0.00089 0.00042 2.07483 R21 2.29687 -0.00114 -0.00062 0.00148 0.00086 2.29773 R22 2.52902 0.00122 0.00149 -0.00117 0.00032 2.52935 R23 1.84928 -0.00241 0.00190 -0.00629 -0.00439 1.84488 A1 1.85932 0.00041 -0.00200 0.00611 0.00411 1.86343 A2 2.16046 -0.00235 -0.00538 0.01063 0.00498 2.16544 A3 2.14789 0.00141 0.00295 -0.00293 -0.00024 2.14765 A4 1.97483 0.00093 0.00204 -0.00750 -0.00573 1.96910 A5 1.91173 -0.00116 -0.00107 0.00578 0.00482 1.91654 A6 1.91198 -0.00101 0.01298 -0.03925 -0.02624 1.88574 A7 1.86025 0.00101 -0.00924 0.02756 0.01831 1.87856 A8 1.96939 0.00287 -0.00494 0.02430 0.01941 1.98880 A9 1.92853 -0.00110 0.00639 -0.02637 -0.01999 1.90854 A10 1.87857 -0.00070 -0.00423 0.00791 0.00375 1.88231 A11 1.86577 -0.00157 -0.00156 -0.00016 -0.00172 1.86404 A12 1.92820 -0.00254 0.01126 -0.03382 -0.02260 1.90559 A13 1.96652 0.00435 0.00307 -0.00079 0.00232 1.96883 A14 1.86126 -0.00114 -0.00238 0.00029 -0.00214 1.85912 A15 1.91452 -0.00049 -0.01023 0.02861 0.01843 1.93295 A16 1.92111 0.00165 0.00239 -0.00348 -0.00119 1.91991 A17 1.87053 -0.00182 -0.00439 0.00948 0.00507 1.87561 A18 1.88077 -0.00066 -0.00822 0.01612 0.00790 1.88867 A19 1.94374 0.00033 -0.00309 0.00868 0.00562 1.94936 A20 1.94410 0.00206 0.00046 -0.00258 -0.00208 1.94202 A21 1.87635 -0.00094 0.00108 -0.00069 0.00038 1.87673 A22 1.93221 -0.00219 -0.00501 0.00324 -0.00176 1.93046 A23 1.92518 0.00145 0.00619 -0.00678 -0.00061 1.92457 A24 1.83862 -0.00070 0.00089 -0.00284 -0.00196 1.83667 A25 1.85363 -0.00107 -0.00205 0.00590 0.00385 1.85748 A26 1.87446 -0.00021 0.00182 -0.00537 -0.00356 1.87091 A27 1.90802 -0.00071 -0.00314 0.00850 0.00535 1.91337 A28 1.97172 0.00157 -0.00021 -0.00929 -0.00950 1.96223 A29 1.90543 -0.00025 0.00219 -0.00455 -0.00235 1.90308 A30 1.88875 -0.00070 0.00090 -0.00208 -0.00117 1.88758 A31 1.94450 0.00055 0.00330 -0.00381 -0.00052 1.94398 A32 1.84537 -0.00041 -0.00289 0.01099 0.00809 1.85347 A33 2.14092 0.00114 -0.00291 0.01439 0.01150 2.15242 A34 1.98288 -0.00215 0.00161 -0.01394 -0.01232 1.97056 A35 2.15939 0.00101 0.00124 -0.00044 0.00082 2.16020 A36 1.85970 -0.00088 -0.00785 0.01951 0.01166 1.87136 D1 -0.02020 0.00058 -0.00290 0.00321 0.00032 -0.01988 D2 3.11827 0.00020 -0.02168 0.07189 0.05020 -3.11472 D3 -0.02072 0.00093 -0.09597 0.32024 0.22427 0.20354 D4 -2.18951 -0.00122 -0.09781 0.31220 0.21437 -1.97515 D5 2.06598 -0.00043 -0.09422 0.30784 0.21365 2.27963 D6 3.12397 0.00131 -0.07712 0.25210 0.17496 -2.98425 D7 0.95518 -0.00084 -0.07896 0.24405 0.16506 1.12024 D8 -1.07251 -0.00005 -0.07537 0.23969 0.16435 -0.90816 D9 -0.05545 -0.00063 0.16319 -0.52324 -0.36010 -0.41556 D10 2.07943 -0.00079 0.17567 -0.55279 -0.37704 1.70240 D11 -2.09969 -0.00052 0.17137 -0.54477 -0.37342 -2.47312 D12 0.90978 -0.00033 -0.02347 -0.00240 -0.02587 0.88391 D13 3.05800 0.00028 -0.02613 0.00913 -0.01707 3.04093 D14 -1.17768 -0.00023 -0.03128 0.02041 -0.01095 -1.18862 D15 -1.22496 -0.00008 -0.02805 0.00187 -0.02609 -1.25105 D16 0.92325 0.00053 -0.03072 0.01340 -0.01729 0.90596 D17 2.97077 0.00002 -0.03586 0.02468 -0.01117 2.95959 D18 2.92583 -0.00004 -0.03003 0.01402 -0.01596 2.90987 D19 -1.20914 0.00057 -0.03270 0.02555 -0.00716 -1.21630 D20 0.83837 0.00006 -0.03784 0.03683 -0.00104 0.83733 D21 -1.97599 0.00067 0.13467 -0.44074 -0.30609 -2.28209 D22 2.12903 -0.00277 0.13025 -0.43634 -0.30605 1.82298 D23 0.07497 -0.00125 0.14023 -0.46302 -0.32281 -0.24784 D24 -1.25912 -0.00140 -0.03416 -0.02110 -0.05528 -1.31439 D25 2.85765 -0.00031 -0.02575 -0.02983 -0.05560 2.80205 D26 0.85169 -0.00002 -0.02770 -0.02467 -0.05238 0.79931 D27 0.89671 -0.00197 -0.02504 -0.04429 -0.06931 0.82740 D28 -1.26971 -0.00087 -0.01663 -0.05301 -0.06963 -1.33934 D29 3.00751 -0.00059 -0.01858 -0.04785 -0.06641 2.94111 D30 2.98206 -0.00132 -0.03021 -0.02695 -0.05717 2.92489 D31 0.81563 -0.00023 -0.02181 -0.03568 -0.05749 0.75814 D32 -1.19033 0.00006 -0.02375 -0.03052 -0.05427 -1.24460 D33 -2.67116 -0.00026 0.02762 -0.03383 -0.00619 -2.67735 D34 -0.49803 0.00105 0.02241 -0.02847 -0.00609 -0.50412 D35 1.53006 -0.00025 0.02420 -0.03410 -0.00990 1.52016 D36 3.04068 0.00008 -0.02711 0.03338 0.00627 3.04695 D37 0.93651 0.00043 -0.02592 0.03619 0.01027 0.94678 D38 -1.11135 0.00015 -0.02364 0.03116 0.00751 -1.10384 D39 0.86776 -0.00024 -0.01983 0.02161 0.00178 0.86954 D40 -1.23641 0.00011 -0.01864 0.02442 0.00579 -1.23062 D41 2.99891 -0.00017 -0.01636 0.01939 0.00303 3.00194 D42 -1.21333 -0.00040 -0.02508 0.02966 0.00457 -1.20876 D43 2.96569 -0.00005 -0.02390 0.03246 0.00858 2.97427 D44 0.91783 -0.00033 -0.02161 0.02744 0.00582 0.92364 D45 1.14783 -0.00038 0.00027 0.00621 0.00649 1.15432 D46 -2.98125 0.00066 -0.00138 -0.00123 -0.00261 -2.98386 D47 -0.95967 0.00005 -0.00250 0.00870 0.00620 -0.95348 D48 -1.69955 0.00007 0.02801 0.04058 0.06861 -1.63094 D49 1.43997 0.00025 0.02362 0.04445 0.06808 1.50805 D50 2.46851 0.00044 0.03149 0.03726 0.06875 2.53725 D51 -0.67516 0.00062 0.02710 0.04113 0.06821 -0.60694 D52 0.38333 0.00038 0.02872 0.03688 0.06559 0.44891 D53 -2.76034 0.00056 0.02433 0.04074 0.06505 -2.69529 D54 -3.09417 -0.00006 0.01623 -0.03952 -0.02331 -3.11747 D55 0.04533 0.00012 0.01175 -0.03559 -0.02383 0.02150 Item Value Threshold Converged? Maximum Force 0.004354 0.002500 NO RMS Force 0.001097 0.001667 YES Maximum Displacement 0.350698 0.010000 NO RMS Displacement 0.082722 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.263225 0.000000 3 C 1.212840 1.348571 0.000000 4 C 2.409714 2.394303 1.523315 0.000000 5 O 2.684823 3.583906 2.389929 1.396282 0.000000 6 C 3.390470 2.917313 2.488564 1.551777 2.473196 7 O 3.270281 3.293450 2.767968 2.432293 3.012217 8 C 4.719420 4.382495 3.886681 2.579213 2.966106 9 O 4.969861 5.232353 4.430600 3.145722 2.905100 10 O 7.108325 6.571891 6.264151 5.002233 5.303188 11 C 5.929165 5.231187 5.032607 3.920411 4.490865 12 C 6.058828 5.461232 5.312770 4.524834 5.116179 13 O 5.981825 5.126516 5.227028 4.752165 5.569114 14 O 6.691242 6.470299 6.118843 5.288065 5.579790 15 H 2.310547 0.975348 1.878518 3.224419 4.262620 16 H 3.140962 2.589489 2.132897 1.101142 2.044761 17 H 2.143309 3.632237 2.300590 1.920183 0.974940 18 H 3.824402 2.629477 2.743612 2.141464 3.360593 19 H 3.787766 3.395173 3.230720 3.128177 3.913311 20 H 5.056759 4.571164 4.132220 2.684735 3.052454 21 H 5.931017 6.098422 5.370166 4.070918 3.848340 22 H 7.325208 6.715227 6.420700 5.060444 5.340554 23 H 6.146026 5.044214 5.113263 4.104767 4.931826 24 H 6.952173 6.766778 6.469207 5.832000 6.160096 6 7 8 9 10 6 C 0.000000 7 O 1.431258 0.000000 8 C 1.544702 2.449732 0.000000 9 O 2.439486 2.780658 1.401636 0.000000 10 O 3.801745 4.345876 2.436071 2.761212 0.000000 11 C 2.555101 3.134768 1.550678 2.428811 1.428766 12 C 2.990353 2.859465 2.557066 3.061472 2.393363 13 O 3.225623 2.914844 3.319802 4.018780 3.479937 14 O 3.856974 3.456626 3.211643 3.127800 2.612149 15 H 3.764624 3.876316 5.274085 6.043149 7.455190 16 H 2.160553 3.354321 2.877554 3.672825 5.137167 17 H 2.925169 3.029012 3.635568 3.418844 5.961021 18 H 1.099066 2.081496 2.147807 3.344666 4.003996 19 H 1.962299 0.967666 2.965968 3.494652 4.516031 20 H 2.156444 3.373462 1.109747 2.067333 2.707295 21 H 3.221533 3.510111 1.918934 0.972897 2.180744 22 H 4.061904 4.862404 2.626972 3.060558 0.971277 23 H 2.810880 3.604877 2.172756 3.356425 2.095409 24 H 4.395263 3.720967 4.013438 3.921387 3.553728 11 12 13 14 15 11 C 0.000000 12 C 1.525940 0.000000 13 O 2.417759 1.215905 0.000000 14 O 2.389525 1.338473 2.253716 0.000000 15 H 6.090390 6.168868 5.719415 7.139139 0.000000 16 H 4.129577 5.001893 5.237502 5.885480 3.491515 17 H 5.094121 5.478501 5.837194 5.849760 4.123960 18 H 2.631818 3.056459 2.985367 4.192527 3.501397 19 H 3.216651 2.611672 2.281609 3.362591 3.888903 20 H 2.130832 3.463003 4.189199 4.166611 5.524161 21 H 2.354817 2.987741 4.113979 2.789403 6.923969 22 H 1.950704 3.228384 4.230567 3.570507 7.646135 23 H 1.097954 2.113908 2.542564 3.242577 5.914140 24 H 3.225013 1.875723 2.304811 0.976270 7.334978 16 17 18 19 20 16 H 0.000000 17 H 2.765161 0.000000 18 H 2.361797 3.828661 0.000000 19 H 3.926304 3.926799 2.126396 0.000000 20 H 2.557435 3.913428 2.527191 3.896696 0.000000 21 H 4.504797 4.368286 3.986991 4.084530 2.470787 22 H 5.001222 6.109596 4.215622 5.110229 2.479093 23 H 4.093942 5.588861 2.448489 3.519280 2.392800 24 H 6.514085 6.306288 4.676156 3.453568 5.023441 21 22 23 24 21 H 0.000000 22 H 2.550101 0.000000 23 H 3.379845 2.299187 0.000000 24 H 3.670087 4.517334 3.954338 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.652928 0.270718 -0.845528 2 8 0 3.013285 1.276767 1.078247 3 6 0 2.948781 0.309048 0.141229 4 6 0 1.847630 -0.707032 0.416071 5 8 0 1.965307 -1.782684 -0.466384 6 6 0 0.483648 0.028425 0.334409 7 8 0 0.421100 0.768865 -0.888839 8 6 0 -0.721612 -0.930018 0.456225 9 8 0 -0.925686 -1.658275 -0.723850 10 8 0 -3.124537 -1.059436 0.835232 11 6 0 -2.010245 -0.165391 0.855438 12 6 0 -2.314557 0.994855 -0.087809 13 8 0 -1.948484 2.136076 0.117204 14 8 0 -3.021632 0.621807 -1.161303 15 1 0 3.723950 1.886265 0.804803 16 1 0 1.975840 -1.066689 1.448893 17 1 0 2.446562 -1.454488 -1.248169 18 1 0 0.447012 0.715072 1.191800 19 1 0 0.137119 1.670587 -0.682371 20 1 0 -0.517073 -1.618385 1.302306 21 1 0 -1.871420 -1.885393 -0.746898 22 1 0 -2.982857 -1.710850 1.541607 23 1 0 -1.870280 0.277392 1.850353 24 1 0 -3.148971 1.416457 -1.713952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2649247 0.4084847 0.3616571 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1018.4642277022 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.410183333 A.U. after 13 cycles Convg = 0.6332D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005290729 RMS 0.001164631 Step number 17 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00029 0.00197 0.00464 0.00620 0.00930 Eigenvalues --- 0.01244 0.01325 0.01398 0.01949 0.02749 Eigenvalues --- 0.03441 0.03685 0.03944 0.04523 0.04915 Eigenvalues --- 0.05204 0.05239 0.05433 0.05548 0.05902 Eigenvalues --- 0.06291 0.07214 0.07919 0.08240 0.08367 Eigenvalues --- 0.15390 0.15963 0.16050 0.16073 0.16169 Eigenvalues --- 0.16890 0.17433 0.17531 0.18346 0.18575 Eigenvalues --- 0.20038 0.20974 0.22342 0.23609 0.25557 Eigenvalues --- 0.26090 0.26479 0.28124 0.28981 0.30276 Eigenvalues --- 0.32497 0.34110 0.34268 0.34372 0.34722 Eigenvalues --- 0.36404 0.38719 0.41113 0.41307 0.42335 Eigenvalues --- 0.43500 0.51311 0.51408 0.51441 0.52150 Eigenvalues --- 0.61822 0.76815 0.79536 0.92454 0.94796 Eigenvalues --- 0.995431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.44793 -1.07183 0.62389 Cosine: 0.944 > 0.840 Length: 1.004 GDIIS step was calculated using 3 of the last 17 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.06282212 RMS(Int)= 0.03804480 Iteration 2 RMS(Cart)= 0.03701948 RMS(Int)= 0.00324793 Iteration 3 RMS(Cart)= 0.00304497 RMS(Int)= 0.00007259 Iteration 4 RMS(Cart)= 0.00001170 RMS(Int)= 0.00007225 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007225 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29194 -0.00368 -0.00030 -0.00137 -0.00167 2.29027 R2 2.54843 0.00061 -0.00040 0.00239 0.00199 2.55042 R3 1.84314 0.00089 0.00035 -0.00650 -0.00615 1.83700 R4 2.87865 0.00278 -0.00051 0.00196 0.00145 2.88010 R5 2.63859 0.00072 -0.00197 0.00328 0.00131 2.63990 R6 2.93243 -0.00087 0.00018 0.00587 0.00605 2.93849 R7 2.08086 -0.00085 0.00084 -0.01390 -0.01306 2.06780 R8 1.84237 -0.00075 0.00017 -0.00078 -0.00060 1.84177 R9 2.70468 -0.00529 0.00000 -0.00428 -0.00428 2.70041 R10 2.91906 -0.00036 -0.00086 0.01222 0.01136 2.93042 R11 2.07693 -0.00015 -0.00085 0.00193 0.00108 2.07802 R12 1.82862 0.00131 -0.00018 0.00194 0.00177 1.83039 R13 2.64871 -0.00036 -0.00066 0.00060 -0.00006 2.64864 R14 2.93036 0.00208 0.00234 -0.00283 -0.00049 2.92987 R15 2.09712 0.00002 0.00006 -0.00067 -0.00062 2.09650 R16 1.83851 0.00079 0.00047 -0.00079 -0.00032 1.83818 R17 2.69998 -0.00176 -0.00162 0.00109 -0.00053 2.69945 R18 1.83545 0.00026 0.00012 -0.00026 -0.00014 1.83531 R19 2.88361 -0.00108 -0.00171 -0.00170 -0.00341 2.88020 R20 2.07483 -0.00030 -0.00014 -0.00006 -0.00020 2.07463 R21 2.29773 -0.00025 0.00043 -0.00037 0.00006 2.29779 R22 2.52935 0.00033 0.00001 0.00261 0.00261 2.53196 R23 1.84488 -0.00014 0.00035 -0.00672 -0.00637 1.83852 A1 1.86343 -0.00030 -0.00028 0.00461 0.00433 1.86776 A2 2.16544 -0.00304 -0.00092 0.00012 -0.00054 2.16490 A3 2.14765 0.00228 0.00247 -0.00031 0.00240 2.15005 A4 1.96910 0.00084 -0.00221 0.00002 -0.00193 1.96717 A5 1.91654 -0.00121 0.00321 -0.00176 0.00150 1.91805 A6 1.88574 0.00091 -0.00379 -0.00910 -0.01292 1.87282 A7 1.87856 0.00092 -0.00068 0.02951 0.02880 1.90736 A8 1.98880 0.00129 0.00418 0.01622 0.02049 2.00929 A9 1.90854 -0.00099 -0.00134 -0.03568 -0.03695 1.87159 A10 1.88231 -0.00090 -0.00188 0.00250 0.00067 1.88299 A11 1.86404 -0.00173 -0.00088 -0.00921 -0.01009 1.85395 A12 1.90559 -0.00130 -0.00111 -0.02602 -0.02711 1.87848 A13 1.96883 0.00092 0.00367 -0.00851 -0.00476 1.96408 A14 1.85912 0.00005 -0.00188 0.00181 -0.00009 1.85903 A15 1.93295 0.00066 -0.00131 0.02457 0.02317 1.95613 A16 1.91991 0.00054 0.00142 -0.00111 0.00010 1.92001 A17 1.87561 -0.00086 -0.00087 0.00907 0.00812 1.88373 A18 1.88867 -0.00278 -0.00241 0.00026 -0.00216 1.88652 A19 1.94936 -0.00058 -0.00133 0.00200 0.00071 1.95008 A20 1.94202 0.00253 -0.00169 0.00654 0.00491 1.94693 A21 1.87673 -0.00119 0.00242 -0.00448 -0.00208 1.87465 A22 1.93046 -0.00203 -0.00515 -0.00164 -0.00675 1.92370 A23 1.92457 0.00155 0.00545 -0.00379 0.00163 1.92620 A24 1.83667 -0.00019 0.00071 0.00110 0.00180 1.83847 A25 1.85748 -0.00154 -0.00095 0.00239 0.00144 1.85892 A26 1.87091 0.00006 0.00025 -0.00376 -0.00352 1.86739 A27 1.91337 -0.00024 0.00028 0.00395 0.00422 1.91759 A28 1.96223 0.00025 -0.00558 -0.00832 -0.01390 1.94832 A29 1.90308 -0.00001 0.00056 -0.00193 -0.00134 1.90174 A30 1.88758 -0.00022 0.00290 -0.00170 0.00119 1.88877 A31 1.94398 0.00031 0.00175 -0.00053 0.00120 1.94518 A32 1.85347 -0.00008 0.00010 0.00850 0.00857 1.86204 A33 2.15242 -0.00113 0.00069 0.01021 0.01069 2.16311 A34 1.97056 0.00125 -0.00180 -0.00792 -0.00992 1.96064 A35 2.16020 -0.00013 0.00096 -0.00236 -0.00160 2.15860 A36 1.87136 -0.00201 -0.00180 0.01111 0.00931 1.88067 D1 -0.01988 0.00146 -0.00326 0.04489 0.04174 0.02186 D2 -3.11472 -0.00046 -0.00549 0.04891 0.04331 -3.07140 D3 0.20354 -0.00028 0.04233 0.10899 0.15135 0.35489 D4 -1.97515 -0.00170 0.03746 0.09599 0.13351 -1.84164 D5 2.27963 -0.00160 0.04208 0.08242 0.12454 2.40417 D6 -2.98425 0.00145 0.04474 0.10502 0.14970 -2.83455 D7 1.12024 0.00003 0.03986 0.09203 0.13186 1.25211 D8 -0.90816 0.00013 0.04448 0.07845 0.12289 -0.78527 D9 -0.41556 -0.00126 -0.03504 -0.34866 -0.38377 -0.79932 D10 1.70240 -0.00008 -0.03472 -0.35051 -0.38512 1.31728 D11 -2.47312 -0.00108 -0.03532 -0.36229 -0.39764 -2.87076 D12 0.88391 -0.00050 -0.03669 0.00907 -0.02766 0.85626 D13 3.04093 0.00003 -0.03657 0.01567 -0.02091 3.02002 D14 -1.18862 -0.00047 -0.03679 0.02313 -0.01372 -1.20234 D15 -1.25105 -0.00047 -0.04086 0.00717 -0.03368 -1.28473 D16 0.90596 0.00006 -0.04074 0.01377 -0.02693 0.87903 D17 2.95959 -0.00045 -0.04096 0.02124 -0.01974 2.93986 D18 2.90987 0.00059 -0.04055 0.04025 -0.00029 2.90959 D19 -1.21630 0.00112 -0.04043 0.04685 0.00646 -1.20983 D20 0.83733 0.00061 -0.04065 0.05431 0.01365 0.85099 D21 -2.28209 -0.00052 -0.03250 -0.29384 -0.32641 -2.60849 D22 1.82298 -0.00123 -0.03536 -0.28161 -0.31687 1.50611 D23 -0.24784 -0.00091 -0.03445 -0.30740 -0.34188 -0.58972 D24 -1.31439 -0.00049 -0.05175 0.00442 -0.04733 -1.36173 D25 2.80205 0.00071 -0.04292 0.00021 -0.04269 2.75935 D26 0.79931 0.00029 -0.04427 -0.00199 -0.04624 0.75306 D27 0.82740 -0.00104 -0.05161 -0.01734 -0.06901 0.75840 D28 -1.33934 0.00017 -0.04277 -0.02155 -0.06437 -1.40371 D29 2.94111 -0.00025 -0.04413 -0.02375 -0.06792 2.87319 D30 2.92489 -0.00053 -0.05096 0.00129 -0.04964 2.87525 D31 0.75814 0.00067 -0.04212 -0.00292 -0.04500 0.71314 D32 -1.24460 0.00025 -0.04348 -0.00511 -0.04855 -1.29315 D33 -2.67735 -0.00071 0.02040 -0.03387 -0.01344 -2.69078 D34 -0.50412 0.00064 0.01360 -0.02512 -0.01154 -0.51567 D35 1.52016 0.00013 0.01464 -0.02701 -0.01238 1.50779 D36 3.04695 0.00014 -0.01691 0.02616 0.00924 3.05619 D37 0.94678 0.00041 -0.01712 0.03104 0.01393 0.96072 D38 -1.10384 0.00037 -0.01422 0.02678 0.01254 -1.09130 D39 0.86954 0.00054 -0.01029 0.02001 0.00972 0.87926 D40 -1.23062 0.00082 -0.01050 0.02489 0.01441 -1.21621 D41 3.00194 0.00077 -0.00760 0.02063 0.01302 3.01496 D42 -1.20876 -0.00013 -0.01448 0.02473 0.01025 -1.19851 D43 2.97427 0.00015 -0.01468 0.02961 0.01494 2.98921 D44 0.92364 0.00010 -0.01178 0.02535 0.01355 0.93719 D45 1.15432 0.00005 -0.00396 0.01806 0.01411 1.16844 D46 -2.98386 0.00007 -0.00882 0.00920 0.00039 -2.98347 D47 -0.95348 0.00002 -0.00598 0.01818 0.01218 -0.94130 D48 -1.63094 0.00109 0.05980 0.06497 0.12485 -1.50609 D49 1.50805 0.00015 0.04887 0.03607 0.08491 1.59296 D50 2.53725 0.00137 0.06101 0.06644 0.12751 2.66477 D51 -0.60694 0.00044 0.05008 0.03753 0.08757 -0.51938 D52 0.44891 0.00116 0.05743 0.06333 0.12078 0.56969 D53 -2.69529 0.00023 0.04650 0.03442 0.08083 -2.61445 D54 -3.11747 0.00082 0.01030 -0.01210 -0.00197 -3.11944 D55 0.02150 -0.00012 -0.00082 -0.04113 -0.04177 -0.02027 Item Value Threshold Converged? Maximum Force 0.005291 0.002500 NO RMS Force 0.001165 0.001667 YES Maximum Displacement 0.376459 0.010000 NO RMS Displacement 0.085767 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.263075 0.000000 3 C 1.211958 1.349622 0.000000 4 C 2.411205 2.394279 1.524083 0.000000 5 O 2.710497 3.570223 2.392382 1.396973 0.000000 6 C 3.325832 2.980636 2.480053 1.554980 2.492804 7 O 3.105199 3.349159 2.708122 2.409543 3.023783 8 C 4.665287 4.439619 3.883284 2.582790 2.976677 9 O 4.917593 5.292799 4.436709 3.176003 2.965612 10 O 7.053982 6.639050 6.264124 5.003562 5.317479 11 C 5.870101 5.306057 5.031767 3.919564 4.506002 12 C 5.978020 5.559030 5.311447 4.528180 5.153529 13 O 5.780173 5.149756 5.122728 4.663502 5.510342 14 O 6.695130 6.632858 6.196463 5.367133 5.710085 15 H 2.313787 0.972096 1.879962 3.222948 4.258098 16 H 3.184815 2.566958 2.149807 1.094230 2.013619 17 H 2.323056 3.737166 2.417970 1.913688 0.974621 18 H 3.769451 2.704882 2.740498 2.144595 3.373281 19 H 3.821428 3.717165 3.378712 3.199556 3.959976 20 H 5.015157 4.602432 4.120913 2.666107 3.006756 21 H 5.878601 6.163052 5.376388 4.095025 3.899050 22 H 7.280200 6.763414 6.416632 5.054530 5.335712 23 H 6.086271 5.105191 5.102162 4.085409 4.920359 24 H 6.946776 6.943519 6.547121 5.907902 6.288156 6 7 8 9 10 6 C 0.000000 7 O 1.428994 0.000000 8 C 1.550711 2.472352 0.000000 9 O 2.445130 2.782218 1.401601 0.000000 10 O 3.812507 4.412138 2.439245 2.762851 0.000000 11 C 2.564136 3.203002 1.550420 2.422899 1.428486 12 C 2.989724 2.939300 2.543411 3.030832 2.392681 13 O 3.134874 2.869868 3.256476 3.923055 3.508752 14 O 3.918384 3.616215 3.236900 3.149862 2.570488 15 H 3.786421 3.873149 5.298741 6.070169 7.488184 16 H 2.158823 3.331625 2.873893 3.700575 5.117092 17 H 2.761049 2.799188 3.394214 3.141579 5.702205 18 H 1.099639 2.080036 2.159587 3.349244 4.010211 19 H 1.959529 0.968600 2.844256 3.294610 4.354448 20 H 2.159865 3.381220 1.109421 2.068202 2.707370 21 H 3.230407 3.536805 1.919762 0.972726 2.183224 22 H 4.071972 4.918288 2.634881 3.076445 0.971205 23 H 2.812637 3.666009 2.171460 3.352127 2.095919 24 H 4.448942 3.873199 4.027255 3.917758 3.518674 11 12 13 14 15 11 C 0.000000 12 C 1.524135 0.000000 13 O 2.422970 1.215939 0.000000 14 O 2.381255 1.339855 2.254019 0.000000 15 H 6.126278 6.215873 5.681701 7.255882 0.000000 16 H 4.107435 4.982480 5.147178 5.926846 3.489488 17 H 4.858340 5.240486 5.529101 5.674200 4.260925 18 H 2.633892 3.036508 2.892950 4.216008 3.527222 19 H 3.089504 2.440869 2.065055 3.212308 4.169151 20 H 2.131781 3.454841 4.152279 4.177536 5.537941 21 H 2.350922 2.963983 4.049362 2.795132 6.954733 22 H 1.948014 3.225738 4.257816 3.533031 7.668210 23 H 1.097848 2.118769 2.584242 3.226507 5.940275 24 H 3.219856 1.880627 2.312471 0.972902 7.463635 16 17 18 19 20 16 H 0.000000 17 H 2.797609 0.000000 18 H 2.367372 3.718287 0.000000 19 H 3.996287 3.767124 2.183864 0.000000 20 H 2.539439 3.689394 2.557679 3.818222 0.000000 21 H 4.520470 4.088166 3.992323 3.869086 2.467733 22 H 4.975466 5.863606 4.226991 4.971938 2.484136 23 H 4.051169 5.380493 2.448685 3.461731 2.397894 24 H 6.554699 6.133385 4.696219 3.314157 5.028842 21 22 23 24 21 H 0.000000 22 H 2.566794 0.000000 23 H 3.377785 2.292923 0.000000 24 H 3.652107 4.484284 3.949601 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.562700 -0.342064 -0.910902 2 8 0 -3.114720 -1.173911 1.145516 3 6 0 -2.947221 -0.298318 0.132225 4 6 0 -1.847871 0.720013 0.410182 5 8 0 -1.981323 1.810969 -0.452105 6 6 0 -0.488866 -0.030295 0.320156 7 8 0 -0.488726 -0.781060 -0.895730 8 6 0 0.726506 0.928285 0.413421 9 8 0 0.956077 1.594599 -0.798111 10 8 0 3.125799 1.069568 0.829769 11 6 0 2.007719 0.181194 0.865251 12 6 0 2.313992 -1.006611 -0.039351 13 8 0 1.841934 -2.116564 0.114513 14 8 0 3.122457 -0.677408 -1.055827 15 1 0 -3.783111 -1.818182 0.857177 16 1 0 -1.955750 1.098639 1.431135 17 1 0 -2.134526 1.439189 -1.339908 18 1 0 -0.449974 -0.711168 1.182771 19 1 0 0.051813 -1.573257 -0.759978 20 1 0 0.512319 1.658275 1.220920 21 1 0 1.901042 1.824898 -0.812155 22 1 0 2.977451 1.740125 1.516491 23 1 0 1.848083 -0.223209 1.873341 24 1 0 3.256708 -1.473946 -1.598082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2744810 0.4061864 0.3613996 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1018.6013305078 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.411499782 A.U. after 15 cycles Convg = 0.9748D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007029959 RMS 0.001860492 Step number 18 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.68D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00094 0.00217 0.00431 0.00594 0.00873 Eigenvalues --- 0.01228 0.01327 0.01400 0.01989 0.02741 Eigenvalues --- 0.03308 0.03718 0.03909 0.04487 0.04895 Eigenvalues --- 0.05152 0.05172 0.05427 0.05508 0.05921 Eigenvalues --- 0.06343 0.07244 0.07941 0.08172 0.08354 Eigenvalues --- 0.15473 0.15891 0.16011 0.16121 0.16254 Eigenvalues --- 0.16561 0.17336 0.17673 0.18302 0.18461 Eigenvalues --- 0.19809 0.21153 0.22044 0.23594 0.25520 Eigenvalues --- 0.26018 0.26411 0.28283 0.29312 0.30018 Eigenvalues --- 0.33943 0.34195 0.34274 0.34372 0.34748 Eigenvalues --- 0.37353 0.38388 0.41219 0.41332 0.42143 Eigenvalues --- 0.42786 0.51290 0.51388 0.51424 0.52060 Eigenvalues --- 0.62123 0.76827 0.79974 0.92566 0.94645 Eigenvalues --- 0.992821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.829 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.89359 0.10641 Cosine: 0.999 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.17238715 RMS(Int)= 0.01596844 Iteration 2 RMS(Cart)= 0.02058567 RMS(Int)= 0.00048129 Iteration 3 RMS(Cart)= 0.00050224 RMS(Int)= 0.00020504 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00020504 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29027 -0.00496 0.00018 -0.00857 -0.00839 2.28188 R2 2.55042 0.00148 -0.00021 0.00993 0.00972 2.56014 R3 1.83700 0.00376 0.00065 -0.00338 -0.00273 1.83427 R4 2.88010 0.00371 -0.00015 0.01465 0.01450 2.89460 R5 2.63990 0.00225 -0.00014 0.01173 0.01159 2.65149 R6 2.93849 -0.00250 -0.00064 -0.01118 -0.01183 2.92666 R7 2.06780 0.00137 0.00139 -0.00349 -0.00210 2.06570 R8 1.84177 -0.00097 0.00006 -0.00329 -0.00322 1.83855 R9 2.70041 -0.00668 0.00046 -0.03212 -0.03167 2.66874 R10 2.93042 -0.00044 -0.00121 0.00924 0.00804 2.93845 R11 2.07802 0.00001 -0.00012 0.00143 0.00131 2.07933 R12 1.83039 0.00165 -0.00019 0.00670 0.00651 1.83690 R13 2.64864 0.00051 0.00001 0.00025 0.00026 2.64890 R14 2.92987 0.00386 0.00005 0.01828 0.01833 2.94820 R15 2.09650 -0.00031 0.00007 -0.00286 -0.00279 2.09371 R16 1.83818 0.00093 0.00003 0.00328 0.00332 1.84150 R17 2.69945 -0.00237 0.00006 -0.00792 -0.00786 2.69159 R18 1.83531 0.00035 0.00001 0.00053 0.00054 1.83585 R19 2.88020 -0.00042 0.00036 -0.01066 -0.01029 2.86990 R20 2.07463 -0.00006 0.00002 -0.00205 -0.00203 2.07260 R21 2.29779 0.00097 -0.00001 -0.00369 -0.00370 2.29409 R22 2.53196 -0.00116 -0.00028 0.00953 0.00925 2.54121 R23 1.83852 0.00321 0.00068 -0.00627 -0.00559 1.83293 A1 1.86776 -0.00153 -0.00046 -0.00263 -0.00309 1.86467 A2 2.16490 -0.00245 0.00006 -0.01921 -0.01981 2.14509 A3 2.15005 0.00343 -0.00026 0.01615 0.01523 2.16529 A4 1.96717 -0.00092 0.00021 0.00596 0.00551 1.97268 A5 1.91805 0.00010 -0.00016 -0.00013 -0.00067 1.91738 A6 1.87282 0.00345 0.00137 0.03995 0.04114 1.91396 A7 1.90736 -0.00111 -0.00306 0.00374 0.00072 1.90808 A8 2.00929 -0.00266 -0.00218 0.00221 -0.00043 2.00885 A9 1.87159 0.00082 0.00393 -0.03218 -0.02841 1.84318 A10 1.88299 -0.00066 -0.00007 -0.01395 -0.01427 1.86872 A11 1.85395 0.00133 0.00107 -0.01091 -0.00984 1.84411 A12 1.87848 -0.00017 0.00288 -0.00510 -0.00220 1.87628 A13 1.96408 -0.00296 0.00051 -0.00512 -0.00464 1.95943 A14 1.85903 0.00094 0.00001 -0.01027 -0.01027 1.84876 A15 1.95613 0.00235 -0.00247 0.00809 0.00562 1.96174 A16 1.92001 -0.00032 -0.00001 0.01224 0.01225 1.93226 A17 1.88373 0.00010 -0.00086 -0.00024 -0.00119 1.88254 A18 1.88652 -0.00262 0.00023 -0.02684 -0.02661 1.85991 A19 1.95008 -0.00266 -0.00008 -0.01353 -0.01348 1.93660 A20 1.94693 0.00703 -0.00052 0.02489 0.02427 1.97120 A21 1.87465 -0.00245 0.00022 -0.00690 -0.00676 1.86790 A22 1.92370 -0.00269 0.00072 -0.02488 -0.02404 1.89967 A23 1.92620 0.00231 -0.00017 0.01941 0.01925 1.94545 A24 1.83847 -0.00140 -0.00019 0.00303 0.00286 1.84133 A25 1.85892 -0.00120 -0.00015 -0.00821 -0.00836 1.85055 A26 1.86739 0.00062 0.00037 0.00134 0.00172 1.86911 A27 1.91759 -0.00144 -0.00045 -0.00700 -0.00746 1.91014 A28 1.94832 0.00262 0.00148 -0.01154 -0.01008 1.93825 A29 1.90174 -0.00029 0.00014 0.00320 0.00336 1.90510 A30 1.88877 -0.00098 -0.00013 0.00430 0.00409 1.89286 A31 1.94518 0.00063 -0.00013 0.00755 0.00741 1.95259 A32 1.86204 -0.00046 -0.00091 0.00377 0.00285 1.86489 A33 2.16311 -0.00302 -0.00114 0.00583 0.00393 2.16704 A34 1.96064 0.00422 0.00106 -0.00480 -0.00450 1.95614 A35 2.15860 -0.00118 0.00017 -0.00398 -0.00455 2.15405 A36 1.88067 -0.00298 -0.00099 -0.01274 -0.01373 1.86694 D1 0.02186 0.00083 -0.00444 0.06330 0.05828 0.08015 D2 -3.07140 -0.00081 -0.00461 -0.00299 -0.00703 -3.07843 D3 0.35489 -0.00183 -0.01610 -0.20129 -0.21745 0.13744 D4 -1.84164 -0.00090 -0.01421 -0.23079 -0.24522 -2.08686 D5 2.40417 -0.00143 -0.01325 -0.23818 -0.25171 2.15246 D6 -2.83455 -0.00039 -0.01593 -0.13677 -0.15239 -2.98694 D7 1.25211 0.00054 -0.01403 -0.16627 -0.18016 1.07195 D8 -0.78527 0.00001 -0.01308 -0.17366 -0.18665 -0.97191 D9 -0.79932 -0.00138 0.04084 0.03185 0.07286 -0.72646 D10 1.31728 0.00134 0.04098 0.08574 0.12653 1.44381 D11 -2.87076 -0.00058 0.04231 0.04619 0.08851 -2.78225 D12 0.85626 0.00002 0.00294 -0.06402 -0.06095 0.79531 D13 3.02002 0.00092 0.00222 -0.06079 -0.05846 2.96156 D14 -1.20234 -0.00000 0.00146 -0.07039 -0.06879 -1.27113 D15 -1.28473 -0.00094 0.00358 -0.09557 -0.09203 -1.37676 D16 0.87903 -0.00003 0.00287 -0.09235 -0.08954 0.78949 D17 2.93986 -0.00096 0.00210 -0.10195 -0.09987 2.83998 D18 2.90959 0.00019 0.00003 -0.04583 -0.04588 2.86371 D19 -1.20983 0.00110 -0.00069 -0.04260 -0.04339 -1.25322 D20 0.85099 0.00017 -0.00145 -0.05220 -0.05372 0.79727 D21 -2.60849 -0.00080 0.03473 0.03744 0.07219 -2.53630 D22 1.50611 0.00151 0.03372 0.04218 0.07592 1.58203 D23 -0.58972 0.00005 0.03638 0.02886 0.06520 -0.52453 D24 -1.36173 0.00029 0.00504 -0.18323 -0.17823 -1.53996 D25 2.75935 0.00055 0.00454 -0.15918 -0.15462 2.60474 D26 0.75306 -0.00008 0.00492 -0.17198 -0.16704 0.58603 D27 0.75840 -0.00036 0.00734 -0.18769 -0.18038 0.57802 D28 -1.40371 -0.00011 0.00685 -0.16363 -0.15676 -1.56047 D29 2.87319 -0.00073 0.00723 -0.17643 -0.16918 2.70400 D30 2.87525 0.00078 0.00528 -0.16753 -0.16229 2.71296 D31 0.71314 0.00103 0.00479 -0.14347 -0.13867 0.57447 D32 -1.29315 0.00041 0.00517 -0.15627 -0.15109 -1.44424 D33 -2.69078 -0.00320 0.00143 0.02214 0.02336 -2.66742 D34 -0.51567 0.00201 0.00123 0.02625 0.02769 -0.48798 D35 1.50779 0.00008 0.00132 0.02667 0.02798 1.53577 D36 3.05619 0.00079 -0.00098 -0.03023 -0.03127 3.02492 D37 0.96072 0.00128 -0.00148 -0.02349 -0.02507 0.93564 D38 -1.09130 0.00047 -0.00133 -0.02327 -0.02468 -1.11598 D39 0.87926 0.00114 -0.00103 -0.01237 -0.01333 0.86593 D40 -1.21621 0.00163 -0.00153 -0.00562 -0.00714 -1.22335 D41 3.01496 0.00081 -0.00139 -0.00540 -0.00674 3.00822 D42 -1.19851 0.00060 -0.00109 -0.02421 -0.02525 -1.22375 D43 2.98921 0.00109 -0.00159 -0.01747 -0.01905 2.97016 D44 0.93719 0.00028 -0.00144 -0.01725 -0.01866 0.91854 D45 1.16844 -0.00092 -0.00150 0.03055 0.02905 1.19748 D46 -2.98347 0.00080 -0.00004 0.01478 0.01472 -2.96876 D47 -0.94130 0.00001 -0.00130 0.02629 0.02501 -0.91628 D48 -1.50609 -0.00005 -0.01329 0.23017 0.21691 -1.28918 D49 1.59296 0.00028 -0.00903 0.15466 0.14559 1.73854 D50 2.66477 0.00074 -0.01357 0.24322 0.22969 2.89446 D51 -0.51938 0.00108 -0.00932 0.16770 0.15837 -0.36100 D52 0.56969 0.00078 -0.01285 0.22991 0.21708 0.78677 D53 -2.61445 0.00112 -0.00860 0.15439 0.14576 -2.46869 D54 -3.11944 0.00052 0.00021 0.04466 0.04471 -3.07473 D55 -0.02027 0.00080 0.00445 -0.03035 -0.02575 -0.04602 Item Value Threshold Converged? Maximum Force 0.007030 0.002500 NO RMS Force 0.001860 0.001667 NO Maximum Displacement 0.780600 0.010000 NO RMS Displacement 0.177292 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.251858 0.000000 3 C 1.207518 1.354765 0.000000 4 C 2.424101 2.409372 1.531755 0.000000 5 O 2.708212 3.604246 2.403146 1.403107 0.000000 6 C 3.466389 2.934682 2.518170 1.548721 2.492140 7 O 3.327212 3.178187 2.714570 2.389259 3.060460 8 C 4.759316 4.431774 3.908425 2.577114 2.929152 9 O 5.053258 5.263186 4.484934 3.261671 3.088723 10 O 7.184270 6.632096 6.298838 4.980482 5.246546 11 C 6.052660 5.291399 5.090959 3.901200 4.466313 12 C 6.286122 5.448986 5.394277 4.532038 5.220162 13 O 5.969272 4.870335 5.060797 4.514488 5.436660 14 O 7.155065 6.593978 6.394799 5.506478 5.956199 15 H 2.294781 0.970652 1.881320 3.234207 4.279803 16 H 3.130904 2.653587 2.156243 1.093120 1.997213 17 H 2.317694 3.709424 2.390430 1.911082 0.972916 18 H 3.931301 2.699268 2.810204 2.131778 3.359108 19 H 4.043549 3.475860 3.361036 3.155575 3.986208 20 H 4.965651 4.653534 4.092835 2.593919 2.786091 21 H 6.023853 6.124124 5.421888 4.161415 3.998661 22 H 7.347083 6.810800 6.442633 5.021768 5.202681 23 H 6.246076 5.137101 5.162247 4.029815 4.811194 24 H 7.416159 6.826689 6.710909 6.009165 6.524425 6 7 8 9 10 6 C 0.000000 7 O 1.412237 0.000000 8 C 1.554963 2.466971 0.000000 9 O 2.437640 2.699412 1.401737 0.000000 10 O 3.827042 4.477181 2.437625 2.727604 0.000000 11 C 2.596742 3.320675 1.560119 2.410694 1.424326 12 C 3.000812 3.111681 2.538246 3.005614 2.388403 13 O 3.000907 2.899666 3.152494 3.775837 3.534876 14 O 4.016769 3.870052 3.310400 3.235161 2.520635 15 H 3.777051 3.753303 5.308774 6.036984 7.517664 16 H 2.141805 3.297994 2.875643 3.827419 5.063774 17 H 2.811858 2.908560 3.405176 3.278252 5.726592 18 H 1.100333 2.074660 2.162920 3.321838 4.008640 19 H 1.929258 0.972047 2.858687 3.204390 4.471338 20 H 2.157348 3.343217 1.107943 2.080644 2.720068 21 H 3.219519 3.484725 1.915419 0.974482 2.122559 22 H 4.099562 4.972312 2.645618 3.063451 0.971491 23 H 2.863840 3.821240 2.181683 3.344776 2.096593 24 H 4.496118 4.089343 4.055928 3.944027 3.482701 11 12 13 14 15 11 C 0.000000 12 C 1.518688 0.000000 13 O 2.418828 1.213981 0.000000 14 O 2.376981 1.344751 2.253946 0.000000 15 H 6.164708 6.185361 5.504124 7.285771 0.000000 16 H 4.025845 4.891272 4.907186 5.968915 3.551655 17 H 4.931854 5.454747 5.598542 6.082327 4.219721 18 H 2.624416 2.934107 2.658499 4.172193 3.578921 19 H 3.250980 2.643925 2.142392 3.445628 3.993175 20 H 2.141353 3.449522 4.072285 4.233269 5.584331 21 H 2.311623 2.910852 3.911515 2.827745 6.918434 22 H 1.945729 3.220515 4.284151 3.489065 7.739740 23 H 1.096772 2.115412 2.638865 3.191525 6.039236 24 H 3.206350 1.873622 2.298433 0.969945 7.423996 16 17 18 19 20 16 H 0.000000 17 H 2.770094 0.000000 18 H 2.319921 3.761408 0.000000 19 H 3.925863 3.877355 2.141839 0.000000 20 H 2.516639 3.515468 2.617883 3.828654 0.000000 21 H 4.615916 4.224964 3.947986 3.809604 2.486684 22 H 4.929749 5.809340 4.270145 5.087630 2.511902 23 H 3.897546 5.396329 2.490749 3.685172 2.404466 24 H 6.552606 6.544616 4.595222 3.500522 5.049653 21 22 23 24 21 H 0.000000 22 H 2.538492 0.000000 23 H 3.342072 2.288121 0.000000 24 H 3.637561 4.449917 3.920468 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.807288 0.098207 -0.716870 2 8 0 2.993979 1.420300 0.914530 3 6 0 2.981582 0.309966 0.138390 4 6 0 1.833450 -0.645487 0.477762 5 8 0 1.997662 -1.853581 -0.216683 6 6 0 0.477561 0.066230 0.246328 7 8 0 0.552473 0.728289 -0.998854 8 6 0 -0.724668 -0.916945 0.323288 9 8 0 -0.985493 -1.489069 -0.929514 10 8 0 -3.113132 -1.160248 0.745255 11 6 0 -2.028932 -0.242584 0.850642 12 6 0 -2.367890 0.996947 0.041270 13 8 0 -1.770502 2.050422 0.125339 14 8 0 -3.315706 0.754601 -0.881372 15 1 0 3.713748 1.983668 0.587856 16 1 0 1.881770 -0.906868 1.538072 17 1 0 2.285627 -1.604752 -1.112075 18 1 0 0.373374 0.791646 1.067089 19 1 0 0.037311 1.547631 -0.908517 20 1 0 -0.465278 -1.688255 1.075176 21 1 0 -1.934098 -1.712141 -0.931213 22 1 0 -2.950872 -1.869107 1.389449 23 1 0 -1.871088 0.086414 1.884932 24 1 0 -3.429648 1.571654 -1.391503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3190991 0.3988963 0.3498161 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1015.9051924015 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.410516039 A.U. after 15 cycles Convg = 0.6975D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006855390 RMS 0.001996787 Step number 19 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.75D-01 RLast= 9.09D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00196 0.00274 0.00481 0.00615 0.00875 Eigenvalues --- 0.01216 0.01331 0.01417 0.01902 0.02893 Eigenvalues --- 0.03393 0.03681 0.03931 0.04489 0.04892 Eigenvalues --- 0.05086 0.05231 0.05285 0.05628 0.05888 Eigenvalues --- 0.06545 0.07325 0.08087 0.08110 0.08449 Eigenvalues --- 0.15007 0.15675 0.16020 0.16117 0.16214 Eigenvalues --- 0.16798 0.17236 0.17613 0.18373 0.18678 Eigenvalues --- 0.19798 0.21066 0.21413 0.24010 0.24792 Eigenvalues --- 0.26308 0.26631 0.28153 0.28947 0.30696 Eigenvalues --- 0.32630 0.34083 0.34368 0.34410 0.34732 Eigenvalues --- 0.35812 0.38884 0.40411 0.41234 0.41744 Eigenvalues --- 0.42856 0.51294 0.51370 0.51424 0.52042 Eigenvalues --- 0.61307 0.76881 0.79534 0.92454 0.93961 Eigenvalues --- 0.997561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.882 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.09067889 RMS(Int)= 0.00308128 Iteration 2 RMS(Cart)= 0.00457382 RMS(Int)= 0.00016836 Iteration 3 RMS(Cart)= 0.00001191 RMS(Int)= 0.00016819 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016819 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28188 0.00233 0.00000 -0.00008 -0.00008 2.28180 R2 2.56014 -0.00220 0.00000 -0.00622 -0.00622 2.55391 R3 1.83427 0.00457 0.00000 0.00544 0.00544 1.83971 R4 2.89460 -0.00273 0.00000 -0.00435 -0.00435 2.89025 R5 2.65149 0.00223 0.00000 0.00113 0.00113 2.65261 R6 2.92666 -0.00130 0.00000 -0.00406 -0.00406 2.92260 R7 2.06570 0.00329 0.00000 0.00819 0.00819 2.07389 R8 1.83855 0.00048 0.00000 0.00066 0.00066 1.83921 R9 2.66874 0.00437 0.00000 0.00570 0.00570 2.67444 R10 2.93845 -0.00129 0.00000 -0.00741 -0.00741 2.93104 R11 2.07933 -0.00096 0.00000 -0.00303 -0.00303 2.07630 R12 1.83690 -0.00127 0.00000 -0.00121 -0.00121 1.83569 R13 2.64890 0.00145 0.00000 0.00221 0.00221 2.65111 R14 2.94820 -0.00043 0.00000 0.00146 0.00146 2.94965 R15 2.09371 -0.00035 0.00000 -0.00036 -0.00036 2.09335 R16 1.84150 -0.00032 0.00000 0.00065 0.00065 1.84215 R17 2.69159 -0.00076 0.00000 -0.00328 -0.00328 2.68830 R18 1.83585 0.00002 0.00000 0.00031 0.00031 1.83616 R19 2.86990 0.00340 0.00000 0.00494 0.00494 2.87484 R20 2.07260 0.00117 0.00000 0.00188 0.00188 2.07448 R21 2.29409 0.00334 0.00000 0.00282 0.00282 2.29691 R22 2.54121 -0.00251 0.00000 -0.00689 -0.00689 2.53432 R23 1.83293 0.00625 0.00000 0.00704 0.00704 1.83997 A1 1.86467 -0.00208 0.00000 -0.00961 -0.00961 1.85506 A2 2.14509 0.00402 0.00000 0.00532 0.00532 2.15041 A3 2.16529 -0.00038 0.00000 0.00656 0.00655 2.17184 A4 1.97268 -0.00362 0.00000 -0.01180 -0.01180 1.96088 A5 1.91738 0.00208 0.00000 0.00564 0.00553 1.92291 A6 1.91396 -0.00123 0.00000 -0.01348 -0.01352 1.90043 A7 1.90808 -0.00172 0.00000 -0.00925 -0.00925 1.89883 A8 2.00885 -0.00254 0.00000 -0.00825 -0.00827 2.00058 A9 1.84318 0.00115 0.00000 0.01660 0.01662 1.85980 A10 1.86872 0.00232 0.00000 0.00962 0.00957 1.87829 A11 1.84411 0.00549 0.00000 0.02425 0.02425 1.86836 A12 1.87628 0.00295 0.00000 -0.00020 -0.00023 1.87606 A13 1.95943 -0.00509 0.00000 -0.00906 -0.00906 1.95038 A14 1.84876 0.00192 0.00000 0.01236 0.01236 1.86112 A15 1.96174 0.00095 0.00000 -0.00045 -0.00047 1.96128 A16 1.93226 -0.00184 0.00000 -0.00118 -0.00120 1.93106 A17 1.88254 0.00108 0.00000 -0.00075 -0.00072 1.88182 A18 1.85991 0.00234 0.00000 0.01149 0.01149 1.87140 A19 1.93660 -0.00013 0.00000 -0.00430 -0.00434 1.93226 A20 1.97120 -0.00101 0.00000 0.00491 0.00490 1.97610 A21 1.86790 0.00012 0.00000 -0.00059 -0.00061 1.86728 A22 1.89967 0.00144 0.00000 0.00654 0.00655 1.90622 A23 1.94545 -0.00107 0.00000 -0.00690 -0.00691 1.93854 A24 1.84133 0.00061 0.00000 0.00019 0.00020 1.84153 A25 1.85055 0.00058 0.00000 -0.00350 -0.00350 1.84706 A26 1.86911 0.00087 0.00000 0.00379 0.00379 1.87290 A27 1.91014 -0.00011 0.00000 -0.00425 -0.00428 1.90586 A28 1.93825 -0.00097 0.00000 0.00525 0.00525 1.94349 A29 1.90510 0.00015 0.00000 0.00095 0.00094 1.90604 A30 1.89286 0.00110 0.00000 0.00590 0.00591 1.89877 A31 1.95259 -0.00082 0.00000 -0.00390 -0.00390 1.94869 A32 1.86489 0.00064 0.00000 -0.00376 -0.00376 1.86113 A33 2.16704 -0.00390 0.00000 -0.01544 -0.01646 2.15058 A34 1.95614 0.00686 0.00000 0.03077 0.02976 1.98590 A35 2.15405 -0.00254 0.00000 -0.00684 -0.00784 2.14620 A36 1.86694 -0.00135 0.00000 -0.01394 -0.01394 1.85300 D1 0.08015 -0.00125 0.00000 -0.02051 -0.02051 0.05964 D2 -3.07843 -0.00032 0.00000 -0.01510 -0.01510 -3.09353 D3 0.13744 -0.00037 0.00000 0.06363 0.06364 0.20107 D4 -2.08686 0.00229 0.00000 0.07997 0.08002 -2.00683 D5 2.15246 0.00120 0.00000 0.08150 0.08145 2.23391 D6 -2.98694 -0.00136 0.00000 0.05816 0.05817 -2.92878 D7 1.07195 0.00130 0.00000 0.07451 0.07455 1.14650 D8 -0.97191 0.00020 0.00000 0.07603 0.07598 -0.89594 D9 -0.72646 0.00026 0.00000 -0.06902 -0.06896 -0.79542 D10 1.44381 -0.00162 0.00000 -0.08873 -0.08874 1.35507 D11 -2.78225 0.00060 0.00000 -0.07020 -0.07025 -2.85250 D12 0.79531 0.00076 0.00000 0.04349 0.04355 0.83886 D13 2.96156 0.00070 0.00000 0.03683 0.03690 2.99846 D14 -1.27113 0.00044 0.00000 0.03862 0.03866 -1.23248 D15 -1.37676 0.00089 0.00000 0.05313 0.05310 -1.32366 D16 0.78949 0.00084 0.00000 0.04647 0.04645 0.83594 D17 2.83998 0.00058 0.00000 0.04826 0.04821 2.88819 D18 2.86371 -0.00064 0.00000 0.03064 0.03062 2.89433 D19 -1.25322 -0.00070 0.00000 0.02398 0.02397 -1.22925 D20 0.79727 -0.00095 0.00000 0.02577 0.02573 0.82300 D21 -2.53630 -0.00304 0.00000 -0.09010 -0.09010 -2.62640 D22 1.58203 0.00069 0.00000 -0.07820 -0.07819 1.50384 D23 -0.52453 -0.00004 0.00000 -0.07610 -0.07611 -0.60064 D24 -1.53996 0.00160 0.00000 0.08653 0.08652 -1.45344 D25 2.60474 0.00056 0.00000 0.07765 0.07765 2.68239 D26 0.58603 0.00029 0.00000 0.07512 0.07512 0.66115 D27 0.57802 0.00242 0.00000 0.07932 0.07932 0.65734 D28 -1.56047 0.00138 0.00000 0.07044 0.07045 -1.49002 D29 2.70400 0.00111 0.00000 0.06791 0.06792 2.77192 D30 2.71296 0.00146 0.00000 0.07703 0.07701 2.78997 D31 0.57447 0.00042 0.00000 0.06814 0.06814 0.64261 D32 -1.44424 0.00015 0.00000 0.06562 0.06561 -1.37863 D33 -2.66742 -0.00132 0.00000 -0.07813 -0.07811 -2.74553 D34 -0.48798 -0.00168 0.00000 -0.07022 -0.07022 -0.55820 D35 1.53577 -0.00068 0.00000 -0.06998 -0.07000 1.46576 D36 3.02492 0.00153 0.00000 0.04993 0.04994 3.07486 D37 0.93564 0.00085 0.00000 0.04207 0.04208 0.97772 D38 -1.11598 0.00055 0.00000 0.04298 0.04299 -1.07299 D39 0.86593 0.00134 0.00000 0.04726 0.04725 0.91317 D40 -1.22335 0.00066 0.00000 0.03939 0.03939 -1.18396 D41 3.00822 0.00036 0.00000 0.04031 0.04030 3.04851 D42 -1.22375 0.00152 0.00000 0.05189 0.05189 -1.17186 D43 2.97016 0.00084 0.00000 0.04403 0.04403 3.01419 D44 0.91854 0.00054 0.00000 0.04494 0.04494 0.96348 D45 1.19748 -0.00016 0.00000 -0.02979 -0.02978 1.16771 D46 -2.96876 -0.00073 0.00000 -0.02232 -0.02232 -2.99108 D47 -0.91628 0.00026 0.00000 -0.02552 -0.02553 -0.94182 D48 -1.28918 -0.00174 0.00000 -0.07961 -0.07954 -1.36872 D49 1.73854 0.00205 0.00000 0.00106 0.00103 1.73957 D50 2.89446 -0.00172 0.00000 -0.08135 -0.08131 2.81315 D51 -0.36100 0.00208 0.00000 -0.00068 -0.00074 -0.36175 D52 0.78677 -0.00171 0.00000 -0.07782 -0.07776 0.70900 D53 -2.46869 0.00208 0.00000 0.00285 0.00280 -2.46589 D54 -3.07473 -0.00131 0.00000 -0.02240 -0.02259 -3.09732 D55 -0.04602 0.00234 0.00000 0.05689 0.05708 0.01106 Item Value Threshold Converged? Maximum Force 0.006855 0.002500 NO RMS Force 0.001997 0.001667 NO Maximum Displacement 0.301347 0.010000 NO RMS Displacement 0.091125 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.252117 0.000000 3 C 1.207477 1.351473 0.000000 4 C 2.426097 2.395358 1.529455 0.000000 5 O 2.725242 3.592503 2.406342 1.403703 0.000000 6 C 3.424008 2.944418 2.502497 1.546574 2.484234 7 O 3.262892 3.261220 2.718702 2.389662 3.024046 8 C 4.732634 4.417058 3.891250 2.564231 2.926087 9 O 4.993988 5.257143 4.445451 3.195254 2.981763 10 O 7.149052 6.620931 6.279751 4.968033 5.236126 11 C 6.012282 5.303399 5.082372 3.914127 4.473462 12 C 6.229628 5.558104 5.414526 4.561981 5.191307 13 O 5.956462 5.058341 5.139882 4.605160 5.463363 14 O 7.099038 6.717415 6.419665 5.528221 5.905991 15 H 2.287824 0.973531 1.874092 3.222067 4.271723 16 H 3.150969 2.600853 2.150632 1.097454 2.013173 17 H 2.383324 3.756645 2.443310 1.928404 0.973267 18 H 3.876854 2.688791 2.782581 2.138220 3.364572 19 H 4.007149 3.630738 3.406040 3.180822 3.957957 20 H 4.986723 4.597775 4.087595 2.602872 2.860172 21 H 5.967160 6.130864 5.388588 4.098208 3.884540 22 H 7.310061 6.742706 6.399425 4.991241 5.204880 23 H 6.209293 5.114355 5.148861 4.064847 4.866448 24 H 7.346194 6.975111 6.738084 6.031791 6.464323 6 7 8 9 10 6 C 0.000000 7 O 1.415255 0.000000 8 C 1.551041 2.465714 0.000000 9 O 2.431648 2.720740 1.402906 0.000000 10 O 3.824785 4.469473 2.433204 2.754374 0.000000 11 C 2.598326 3.284123 1.560889 2.417874 1.422588 12 C 3.035624 3.076001 2.545592 2.997532 2.394239 13 O 3.079723 2.896614 3.185436 3.801397 3.526832 14 O 4.065197 3.871769 3.337410 3.256656 2.565269 15 H 3.779619 3.826757 5.296212 6.041128 7.507296 16 H 2.150292 3.311014 2.859984 3.747962 5.053635 17 H 2.779840 2.835968 3.365739 3.140391 5.665823 18 H 1.098729 2.075206 2.157777 3.327781 4.015082 19 H 1.939258 0.971408 2.828261 3.202542 4.420540 20 H 2.153327 3.353382 1.107754 2.076700 2.689898 21 H 3.226699 3.523412 1.914281 0.974824 2.165976 22 H 4.073655 4.951672 2.628893 3.082365 0.971653 23 H 2.848593 3.751927 2.183792 3.353644 2.093144 24 H 4.545053 4.088226 4.081919 3.971641 3.526612 11 12 13 14 15 11 C 0.000000 12 C 1.521300 0.000000 13 O 2.412002 1.215472 0.000000 14 O 2.399685 1.341105 2.247227 0.000000 15 H 6.167280 6.278119 5.666831 7.401722 0.000000 16 H 4.068122 4.970651 5.053843 6.027404 3.506865 17 H 4.876873 5.345536 5.547854 5.949215 4.276148 18 H 2.648240 3.038403 2.811875 4.279810 3.553326 19 H 3.170899 2.573124 2.104825 3.419179 4.139002 20 H 2.142040 3.458386 4.105949 4.252641 5.537665 21 H 2.338948 2.937650 3.964294 2.891350 6.937388 22 H 1.946890 3.228646 4.275225 3.533141 7.674917 23 H 1.097768 2.115563 2.602680 3.205313 5.998180 24 H 3.219877 1.863829 2.275277 0.973672 7.564295 16 17 18 19 20 16 H 0.000000 17 H 2.802881 0.000000 18 H 2.348443 3.743661 0.000000 19 H 3.971041 3.807349 2.170944 0.000000 20 H 2.496578 3.562982 2.584849 3.805142 0.000000 21 H 4.534268 4.077717 3.975816 3.829550 2.453064 22 H 4.888764 5.771676 4.235827 5.023641 2.464681 23 H 3.983601 5.384547 2.478213 3.564542 2.423217 24 H 6.617321 6.396993 4.707818 3.478700 5.069472 21 22 23 24 21 H 0.000000 22 H 2.560360 0.000000 23 H 3.369755 2.295294 0.000000 24 H 3.713325 4.492856 3.915672 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.747049 -0.204089 -0.795695 2 8 0 -3.060805 -1.300735 1.047799 3 6 0 -2.985787 -0.305990 0.136023 4 6 0 -1.846272 0.670107 0.432629 5 8 0 -1.975299 1.820536 -0.361251 6 6 0 -0.498274 -0.072015 0.277549 7 8 0 -0.538060 -0.774031 -0.950676 8 6 0 0.706580 0.901029 0.362637 9 8 0 0.944078 1.506486 -0.880408 10 8 0 3.082569 1.157689 0.820114 11 6 0 2.017867 0.214999 0.858889 12 6 0 2.385113 -0.975221 -0.014530 13 8 0 1.845095 -2.060274 0.077199 14 8 0 3.333028 -0.706385 -0.924335 15 1 0 -3.778727 -1.888219 0.752479 16 1 0 -1.925788 0.999810 1.476362 17 1 0 -2.172466 1.522001 -1.266376 18 1 0 -0.425581 -0.771805 1.121478 19 1 0 0.023100 -1.560628 -0.850688 20 1 0 0.458056 1.657289 1.132978 21 1 0 1.876454 1.790544 -0.863998 22 1 0 2.890530 1.838252 1.486495 23 1 0 1.859698 -0.175901 1.872434 24 1 0 3.450908 -1.522375 -1.442313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3122475 0.3961557 0.3513029 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1015.3592416727 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.412898437 A.U. after 15 cycles Convg = 0.7514D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003221067 RMS 0.000912458 Step number 20 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 4.44D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00173 0.00275 0.00467 0.00584 0.00783 Eigenvalues --- 0.01133 0.01325 0.01417 0.01620 0.03193 Eigenvalues --- 0.03375 0.03687 0.03922 0.04492 0.04908 Eigenvalues --- 0.05140 0.05244 0.05370 0.05569 0.05848 Eigenvalues --- 0.06766 0.07347 0.07995 0.08104 0.08399 Eigenvalues --- 0.15546 0.15829 0.16031 0.16143 0.16574 Eigenvalues --- 0.16817 0.17166 0.17507 0.18499 0.18765 Eigenvalues --- 0.19833 0.21178 0.22260 0.23284 0.24442 Eigenvalues --- 0.26331 0.26611 0.28373 0.29139 0.30439 Eigenvalues --- 0.33536 0.34077 0.34349 0.34496 0.34846 Eigenvalues --- 0.36137 0.38745 0.41190 0.41234 0.42602 Eigenvalues --- 0.42684 0.51296 0.51383 0.51494 0.52054 Eigenvalues --- 0.60788 0.76787 0.78353 0.92572 0.93848 Eigenvalues --- 0.999281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.959 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.43314 -0.43314 Cosine: 0.959 > 0.500 Length: 1.042 GDIIS step was calculated using 2 of the last 20 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.10727950 RMS(Int)= 0.00968139 Iteration 2 RMS(Cart)= 0.01063667 RMS(Int)= 0.00020490 Iteration 3 RMS(Cart)= 0.00018337 RMS(Int)= 0.00006041 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28180 0.00174 -0.00002 -0.00349 -0.00351 2.27829 R2 2.55391 0.00185 -0.00188 0.00438 0.00250 2.55642 R3 1.83971 0.00232 0.00164 0.00015 0.00179 1.84150 R4 2.89025 -0.00031 -0.00131 0.00585 0.00454 2.89479 R5 2.65261 -0.00142 0.00034 0.00148 0.00182 2.65444 R6 2.92260 0.00003 -0.00122 -0.00310 -0.00432 2.91828 R7 2.07389 -0.00026 0.00247 -0.00398 -0.00151 2.07238 R8 1.83921 -0.00059 0.00020 -0.00238 -0.00218 1.83703 R9 2.67444 0.00160 0.00172 -0.00913 -0.00741 2.66703 R10 2.93104 0.00023 -0.00224 0.00294 0.00070 2.93174 R11 2.07630 0.00062 -0.00091 0.00247 0.00156 2.07786 R12 1.83569 -0.00044 -0.00036 0.00182 0.00146 1.83715 R13 2.65111 0.00133 0.00067 0.00391 0.00458 2.65569 R14 2.94965 -0.00238 0.00044 -0.00164 -0.00120 2.94845 R15 2.09335 0.00018 -0.00011 -0.00019 -0.00029 2.09306 R16 1.84215 -0.00059 0.00020 0.00043 0.00063 1.84278 R17 2.68830 0.00040 -0.00099 -0.00165 -0.00264 2.68566 R18 1.83616 -0.00030 0.00009 -0.00032 -0.00023 1.83593 R19 2.87484 -0.00022 0.00149 -0.00425 -0.00276 2.87208 R20 2.07448 0.00041 0.00057 0.00062 0.00119 2.07567 R21 2.29691 0.00322 0.00085 0.00201 0.00286 2.29977 R22 2.53432 -0.00144 -0.00208 -0.00042 -0.00249 2.53183 R23 1.83997 0.00292 0.00212 0.00047 0.00259 1.84256 A1 1.85506 -0.00000 -0.00290 -0.00112 -0.00402 1.85104 A2 2.15041 0.00195 0.00161 -0.00228 -0.00069 2.14971 A3 2.17184 -0.00064 0.00198 0.01022 0.01218 2.18402 A4 1.96088 -0.00130 -0.00356 -0.00785 -0.01143 1.94945 A5 1.92291 0.00073 0.00167 0.00684 0.00849 1.93140 A6 1.90043 0.00004 -0.00408 0.00348 -0.00061 1.89982 A7 1.89883 -0.00081 -0.00279 0.00256 -0.00023 1.89860 A8 2.00058 -0.00119 -0.00250 -0.00236 -0.00486 1.99572 A9 1.85980 0.00012 0.00502 -0.01663 -0.01160 1.84821 A10 1.87829 0.00110 0.00289 0.00594 0.00880 1.88709 A11 1.86836 -0.00050 0.00732 0.00138 0.00870 1.87706 A12 1.87606 0.00071 -0.00007 -0.01658 -0.01657 1.85948 A13 1.95038 -0.00171 -0.00273 -0.00983 -0.01252 1.93786 A14 1.86112 0.00069 0.00373 0.00065 0.00440 1.86553 A15 1.96128 0.00097 -0.00014 0.01705 0.01672 1.97800 A16 1.93106 -0.00096 -0.00036 0.00677 0.00632 1.93738 A17 1.88182 0.00025 -0.00022 0.00135 0.00107 1.88288 A18 1.87140 0.00010 0.00347 0.00031 0.00378 1.87518 A19 1.93226 0.00082 -0.00131 -0.00443 -0.00578 1.92649 A20 1.97610 -0.00091 0.00148 0.01833 0.01983 1.99593 A21 1.86728 0.00003 -0.00019 -0.00562 -0.00579 1.86149 A22 1.90622 -0.00015 0.00198 -0.00548 -0.00351 1.90270 A23 1.93854 -0.00021 -0.00208 0.00372 0.00159 1.94013 A24 1.84153 0.00039 0.00006 -0.00639 -0.00631 1.83522 A25 1.84706 0.00106 -0.00106 0.00325 0.00220 1.84926 A26 1.87290 0.00018 0.00114 0.00242 0.00357 1.87646 A27 1.90586 0.00111 -0.00129 -0.00188 -0.00318 1.90268 A28 1.94349 -0.00151 0.00158 -0.00182 -0.00024 1.94326 A29 1.90604 0.00000 0.00028 0.00314 0.00342 1.90946 A30 1.89877 -0.00012 0.00178 -0.00315 -0.00137 1.89740 A31 1.94869 -0.00022 -0.00118 0.00422 0.00305 1.95174 A32 1.86113 0.00069 -0.00113 -0.00047 -0.00160 1.85952 A33 2.15058 -0.00156 -0.00497 -0.00322 -0.00849 2.14209 A34 1.98590 0.00015 0.00898 0.00395 0.01262 1.99852 A35 2.14620 0.00140 -0.00237 -0.00136 -0.00403 2.14217 A36 1.85300 0.00036 -0.00421 -0.00326 -0.00747 1.84554 D1 0.05964 -0.00077 -0.00619 0.01111 0.00495 0.06459 D2 -3.09353 0.00010 -0.00456 0.02009 0.01550 -3.07803 D3 0.20107 0.00018 0.01920 0.02879 0.04800 0.24908 D4 -2.00683 0.00114 0.02414 0.02454 0.04870 -1.95813 D5 2.23391 0.00026 0.02457 0.01408 0.03865 2.27257 D6 -2.92878 -0.00073 0.01755 0.01977 0.03731 -2.89146 D7 1.14650 0.00024 0.02249 0.01553 0.03802 1.18452 D8 -0.89594 -0.00064 0.02292 0.00507 0.02797 -0.86797 D9 -0.79542 -0.00043 -0.02081 -0.22372 -0.24452 -1.03994 D10 1.35507 -0.00067 -0.02677 -0.21545 -0.24226 1.11282 D11 -2.85250 0.00008 -0.02120 -0.22087 -0.24205 -3.09455 D12 0.83886 -0.00011 0.01314 0.03228 0.04537 0.88423 D13 2.99846 0.00049 0.01113 0.03589 0.04710 3.04557 D14 -1.23248 0.00028 0.01166 0.03255 0.04422 -1.18826 D15 -1.32366 -0.00025 0.01602 0.02226 0.03820 -1.28546 D16 0.83594 0.00035 0.01402 0.02587 0.03994 0.87588 D17 2.88819 0.00013 0.01455 0.02253 0.03705 2.92524 D18 2.89433 -0.00044 0.00924 0.04049 0.04967 2.94400 D19 -1.22925 0.00016 0.00723 0.04409 0.05140 -1.17785 D20 0.82300 -0.00005 0.00776 0.04075 0.04852 0.87151 D21 -2.62640 -0.00111 -0.02719 -0.20344 -0.23066 -2.85706 D22 1.50384 -0.00007 -0.02359 -0.19048 -0.21397 1.28987 D23 -0.60064 -0.00038 -0.02296 -0.20855 -0.23158 -0.83221 D24 -1.45344 0.00041 0.02610 0.01849 0.04463 -1.40881 D25 2.68239 0.00065 0.02343 0.01565 0.03911 2.72150 D26 0.66115 0.00065 0.02266 0.01691 0.03963 0.70078 D27 0.65734 0.00079 0.02393 0.00209 0.02595 0.68329 D28 -1.49002 0.00103 0.02126 -0.00076 0.02044 -1.46959 D29 2.77192 0.00103 0.02049 0.00050 0.02095 2.79287 D30 2.78997 0.00038 0.02324 0.02241 0.04565 2.83563 D31 0.64261 0.00062 0.02056 0.01957 0.04014 0.68275 D32 -1.37863 0.00062 0.01980 0.02083 0.04066 -1.33797 D33 -2.74553 -0.00045 -0.02357 -0.10708 -0.13063 -2.87616 D34 -0.55820 -0.00114 -0.02119 -0.09067 -0.11186 -0.67006 D35 1.46576 -0.00088 -0.02112 -0.09958 -0.12071 1.34505 D36 3.07486 0.00057 0.01507 0.06563 0.08071 -3.12761 D37 0.97772 0.00095 0.01270 0.07193 0.08464 1.06236 D38 -1.07299 0.00100 0.01297 0.07163 0.08462 -0.98837 D39 0.91317 0.00026 0.01425 0.06252 0.07677 0.98994 D40 -1.18396 0.00064 0.01188 0.06881 0.08069 -1.10327 D41 3.04851 0.00069 0.01216 0.06852 0.08067 3.12919 D42 -1.17186 0.00038 0.01566 0.06453 0.08018 -1.09169 D43 3.01419 0.00075 0.01328 0.07082 0.08410 3.09829 D44 0.96348 0.00080 0.01356 0.07053 0.08408 1.04756 D45 1.16771 0.00056 -0.00898 0.00488 -0.00410 1.16360 D46 -2.99108 -0.00069 -0.00673 -0.00045 -0.00719 -2.99826 D47 -0.94182 -0.00004 -0.00770 -0.00051 -0.00822 -0.95003 D48 -1.36872 0.00100 -0.02400 0.08147 0.05749 -1.31122 D49 1.73957 0.00077 0.00031 0.06066 0.06096 1.80052 D50 2.81315 0.00065 -0.02453 0.08700 0.06248 2.87563 D51 -0.36175 0.00042 -0.00022 0.06619 0.06594 -0.29581 D52 0.70900 0.00058 -0.02346 0.08397 0.06052 0.76952 D53 -2.46589 0.00035 0.00084 0.06316 0.06398 -2.40191 D54 -3.09732 0.00021 -0.00682 0.00614 -0.00074 -3.09806 D55 0.01106 -0.00009 0.01722 -0.01465 0.00263 0.01369 Item Value Threshold Converged? Maximum Force 0.003221 0.002500 NO RMS Force 0.000912 0.001667 YES Maximum Displacement 0.454288 0.010000 NO RMS Displacement 0.110675 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.251277 0.000000 3 C 1.205621 1.352798 0.000000 4 C 2.434306 2.389308 1.531859 0.000000 5 O 2.755609 3.591287 2.416219 1.404667 0.000000 6 C 3.408871 2.955896 2.502035 1.544287 2.479197 7 O 3.224512 3.318681 2.721076 2.370161 2.978233 8 C 4.734111 4.404972 3.888057 2.551729 2.923097 9 O 4.994269 5.256971 4.437888 3.151937 2.917537 10 O 7.151250 6.603349 6.273122 4.944690 5.216227 11 C 6.014368 5.325910 5.097147 3.923899 4.474270 12 C 6.272937 5.716186 5.502899 4.612794 5.176904 13 O 5.948128 5.249640 5.211455 4.642852 5.413322 14 O 7.220081 6.925870 6.567066 5.613123 5.924369 15 H 2.283969 0.974478 1.873210 3.217661 4.277621 16 H 3.165746 2.580551 2.151978 1.096657 2.004867 17 H 2.576545 3.856201 2.564790 1.934290 0.972112 18 H 3.837018 2.676248 2.762822 2.140172 3.367793 19 H 4.057518 3.849869 3.515565 3.205788 3.903134 20 H 4.998256 4.539410 4.073234 2.595537 2.899602 21 H 5.966579 6.136868 5.379788 4.041436 3.785470 22 H 7.287946 6.653465 6.352407 4.944573 5.194825 23 H 6.181430 5.091717 5.137286 4.082432 4.897241 24 H 7.468995 7.228648 6.901434 6.119541 6.465469 6 7 8 9 10 6 C 0.000000 7 O 1.411334 0.000000 8 C 1.551412 2.476503 0.000000 9 O 2.429057 2.743299 1.405330 0.000000 10 O 3.833134 4.520073 2.428818 2.787102 0.000000 11 C 2.614954 3.303232 1.560254 2.416257 1.421188 12 C 3.103811 3.140893 2.543659 2.947087 2.390744 13 O 3.110271 2.861501 3.151995 3.693759 3.529331 14 O 4.183692 4.043315 3.375272 3.273355 2.562687 15 H 3.780414 3.871876 5.283381 6.048499 7.492224 16 H 2.154306 3.303531 2.826932 3.671179 4.993472 17 H 2.671110 2.676696 3.208210 2.898243 5.482135 18 H 1.099555 2.076857 2.159505 3.334124 4.027586 19 H 1.938921 0.972178 2.743363 3.086762 4.353792 20 H 2.149108 3.359241 1.107599 2.079790 2.640629 21 H 3.244355 3.595754 1.918141 0.975156 2.231445 22 H 4.055368 4.976798 2.624648 3.136816 0.971533 23 H 2.835386 3.712558 2.186231 3.357149 2.094519 24 H 4.661090 4.252469 4.105901 3.956415 3.527805 11 12 13 14 15 11 C 0.000000 12 C 1.519841 0.000000 13 O 2.406500 1.216987 0.000000 14 O 2.407119 1.339785 2.244903 0.000000 15 H 6.180620 6.426761 5.836335 7.617822 0.000000 16 H 4.078873 5.040154 5.153144 6.096897 3.494165 17 H 4.705440 5.141323 5.306476 5.781671 4.407195 18 H 2.687222 3.178074 2.962136 4.442044 3.520771 19 H 3.085865 2.535854 2.007784 3.467244 4.356736 20 H 2.136463 3.456092 4.102244 4.258341 5.484095 21 H 2.376374 2.943643 3.929600 2.952153 6.956091 22 H 1.947987 3.227334 4.279876 3.531486 7.588508 23 H 1.098397 2.113540 2.609899 3.193015 5.953688 24 H 3.221877 1.858642 2.264086 0.975043 7.828669 16 17 18 19 20 16 H 0.000000 17 H 2.813712 0.000000 18 H 2.375448 3.666152 0.000000 19 H 4.019683 3.620045 2.242456 0.000000 20 H 2.447830 3.477009 2.564605 3.739489 0.000000 21 H 4.426498 3.812408 4.011887 3.770231 2.410529 22 H 4.791706 5.616585 4.199944 4.942158 2.410874 23 H 4.034422 5.251241 2.471801 3.451789 2.452358 24 H 6.702568 6.209830 4.885187 3.540533 5.071794 21 22 23 24 21 H 0.000000 22 H 2.629538 0.000000 23 H 3.412063 2.302537 0.000000 24 H 3.748415 4.494014 3.900166 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.750639 -0.288551 -0.810242 2 8 0 -3.143299 -1.145969 1.180792 3 6 0 -3.020475 -0.279625 0.149082 4 6 0 -1.855666 0.692347 0.361407 5 8 0 -1.940128 1.770495 -0.535004 6 6 0 -0.529108 -0.094782 0.287298 7 8 0 -0.577058 -0.851833 -0.902844 8 6 0 0.690447 0.861512 0.358483 9 8 0 0.935207 1.436995 -0.900033 10 8 0 3.034891 1.169758 0.913210 11 6 0 2.002278 0.193997 0.876090 12 6 0 2.439178 -0.944024 -0.031622 13 8 0 1.885374 -2.027658 -0.041418 14 8 0 3.460554 -0.644952 -0.845484 15 1 0 -3.862166 -1.756587 0.935880 16 1 0 -1.937995 1.128416 1.364264 17 1 0 -1.912941 1.405652 -1.435644 18 1 0 -0.496574 -0.749694 1.169938 19 1 0 0.109981 -1.536813 -0.840321 20 1 0 0.443240 1.635776 1.110932 21 1 0 1.831833 1.817251 -0.851089 22 1 0 2.797872 1.820490 1.594566 23 1 0 1.821427 -0.247054 1.865657 24 1 0 3.606181 -1.440263 -1.390445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3381248 0.3866927 0.3491415 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1014.0781768925 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.414336108 A.U. after 13 cycles Convg = 0.7055D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003419763 RMS 0.000904466 Step number 21 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00138 0.00296 0.00484 0.00566 0.00735 Eigenvalues --- 0.01108 0.01323 0.01442 0.01541 0.03198 Eigenvalues --- 0.03382 0.03684 0.03920 0.04465 0.04919 Eigenvalues --- 0.05105 0.05237 0.05327 0.05581 0.05846 Eigenvalues --- 0.06780 0.07417 0.08011 0.08110 0.08409 Eigenvalues --- 0.15587 0.15835 0.16035 0.16211 0.16535 Eigenvalues --- 0.16830 0.17166 0.17493 0.18459 0.18802 Eigenvalues --- 0.19825 0.21211 0.22265 0.23685 0.24412 Eigenvalues --- 0.26192 0.26580 0.28844 0.29286 0.30222 Eigenvalues --- 0.33449 0.34084 0.34346 0.34502 0.34827 Eigenvalues --- 0.36119 0.38721 0.41181 0.41238 0.42548 Eigenvalues --- 0.42758 0.51318 0.51407 0.51467 0.52076 Eigenvalues --- 0.60598 0.76765 0.78307 0.92467 0.93999 Eigenvalues --- 0.993621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.361 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.00489 -1.15029 0.14711 -0.25652 0.25481 Cosine: 0.965 > 0.670 Length: 1.000 GDIIS step was calculated using 5 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.12895026 RMS(Int)= 0.00986684 Iteration 2 RMS(Cart)= 0.01142301 RMS(Int)= 0.00014012 Iteration 3 RMS(Cart)= 0.00014134 RMS(Int)= 0.00004177 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004177 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27829 0.00250 -0.00310 -0.00006 -0.00316 2.27513 R2 2.55642 0.00342 0.00293 0.00749 0.01043 2.56684 R3 1.84150 0.00146 0.00257 0.00108 0.00365 1.84515 R4 2.89479 -0.00019 0.00485 0.00210 0.00695 2.90175 R5 2.65444 -0.00245 0.00135 -0.00398 -0.00262 2.65181 R6 2.91828 0.00112 -0.00532 0.00265 -0.00266 2.91561 R7 2.07238 -0.00033 0.00062 0.00032 0.00094 2.07332 R8 1.83703 -0.00003 -0.00214 0.00017 -0.00197 1.83506 R9 2.66703 0.00178 -0.00724 -0.00060 -0.00784 2.65919 R10 2.93174 0.00024 -0.00110 -0.00064 -0.00174 2.93001 R11 2.07786 0.00099 0.00173 0.00348 0.00522 2.08307 R12 1.83715 0.00019 0.00120 0.00266 0.00386 1.84101 R13 2.65569 0.00106 0.00430 0.00473 0.00902 2.66471 R14 2.94845 -0.00292 -0.00126 -0.00914 -0.01040 2.93805 R15 2.09306 0.00019 -0.00009 -0.00071 -0.00080 2.09226 R16 1.84278 -0.00111 0.00062 -0.00196 -0.00133 1.84144 R17 2.68566 0.00105 -0.00206 0.00046 -0.00160 2.68405 R18 1.83593 -0.00043 -0.00024 -0.00103 -0.00127 1.83466 R19 2.87208 0.00020 -0.00264 0.00071 -0.00193 2.87015 R20 2.07567 0.00042 0.00097 0.00226 0.00323 2.07890 R21 2.29977 0.00238 0.00245 0.00160 0.00404 2.30382 R22 2.53183 -0.00150 -0.00215 -0.00087 -0.00302 2.52881 R23 1.84256 0.00193 0.00319 0.00219 0.00538 1.84795 A1 1.85104 0.00037 -0.00375 -0.00080 -0.00455 1.84649 A2 2.14971 0.00175 -0.00137 0.00360 0.00220 2.15191 A3 2.18402 -0.00089 0.01070 0.00389 0.01456 2.19858 A4 1.94945 -0.00085 -0.00926 -0.00750 -0.01679 1.93266 A5 1.93140 0.00020 0.00734 0.00226 0.00973 1.94113 A6 1.89982 0.00055 0.00471 0.00458 0.00939 1.90921 A7 1.89860 -0.00090 -0.00622 -0.01441 -0.02066 1.87794 A8 1.99572 -0.00100 -0.00891 -0.00921 -0.01811 1.97760 A9 1.84821 0.00070 -0.00470 0.00983 0.00519 1.85340 A10 1.88709 0.00043 0.00725 0.00643 0.01379 1.90088 A11 1.87706 -0.00182 0.00777 -0.00656 0.00121 1.87826 A12 1.85948 0.00025 -0.00972 0.00210 -0.00762 1.85186 A13 1.93786 0.00026 -0.01006 0.00000 -0.01010 1.92777 A14 1.86553 -0.00006 0.00263 0.00278 0.00538 1.87091 A15 1.97800 0.00002 0.01098 -0.00518 0.00577 1.98377 A16 1.93738 -0.00031 0.00652 0.00118 0.00777 1.94516 A17 1.88288 -0.00015 -0.00090 -0.00040 -0.00129 1.88159 A18 1.87518 0.00029 0.00263 0.00556 0.00819 1.88337 A19 1.92649 0.00091 -0.00538 -0.00375 -0.00910 1.91739 A20 1.99593 -0.00035 0.01800 0.00223 0.02025 2.01618 A21 1.86149 -0.00012 -0.00521 0.00758 0.00242 1.86391 A22 1.90270 -0.00076 -0.00280 -0.00807 -0.01085 1.89185 A23 1.94013 0.00016 0.00222 0.00358 0.00572 1.94585 A24 1.83522 0.00014 -0.00682 -0.00080 -0.00768 1.82754 A25 1.84926 0.00053 0.00234 0.00309 0.00542 1.85468 A26 1.87646 -0.00032 0.00393 -0.00116 0.00277 1.87923 A27 1.90268 0.00108 -0.00366 0.00153 -0.00213 1.90055 A28 1.94326 -0.00152 0.00252 -0.01759 -0.01506 1.92819 A29 1.90946 -0.00001 0.00365 0.00382 0.00747 1.91693 A30 1.89740 -0.00005 -0.00253 0.00848 0.00592 1.90332 A31 1.95174 -0.00035 0.00334 -0.00099 0.00234 1.95408 A32 1.85952 0.00079 -0.00324 0.00442 0.00119 1.86072 A33 2.14209 -0.00033 -0.00885 0.00115 -0.00778 2.13431 A34 1.99852 -0.00156 0.01088 -0.00042 0.01039 2.00891 A35 2.14217 0.00188 -0.00251 0.00033 -0.00225 2.13991 A36 1.84554 0.00126 -0.00787 0.00527 -0.00260 1.84294 D1 0.06459 -0.00064 -0.00258 -0.00344 -0.00600 0.05859 D2 -3.07803 -0.00036 0.00672 -0.02024 -0.01353 -3.09156 D3 0.24908 -0.00039 0.00005 -0.04072 -0.04062 0.20846 D4 -1.95813 0.00035 0.00287 -0.03384 -0.03109 -1.98922 D5 2.27257 0.00004 -0.00516 -0.03600 -0.04109 2.23147 D6 -2.89146 -0.00068 -0.00937 -0.02352 -0.03284 -2.92430 D7 1.18452 0.00006 -0.00655 -0.01664 -0.02331 1.16121 D8 -0.86797 -0.00025 -0.01458 -0.01880 -0.03331 -0.90128 D9 -1.03994 -0.00037 -0.13778 -0.10167 -0.23942 -1.27937 D10 1.11282 -0.00024 -0.13219 -0.10069 -0.23296 0.87986 D11 -3.09455 0.00019 -0.13154 -0.09139 -0.22289 2.96574 D12 0.88423 -0.00001 0.04620 -0.01570 0.03041 0.91464 D13 3.04557 0.00033 0.04720 -0.02070 0.02644 3.07200 D14 -1.18826 0.00025 0.04219 -0.01954 0.02257 -1.16568 D15 -1.28546 0.00002 0.03909 -0.01560 0.02350 -1.26196 D16 0.87588 0.00037 0.04009 -0.02060 0.01953 0.89541 D17 2.92524 0.00029 0.03508 -0.01944 0.01566 2.94090 D18 2.94400 -0.00054 0.04545 -0.02674 0.01875 2.96275 D19 -1.17785 -0.00019 0.04645 -0.03174 0.01478 -1.16307 D20 0.87151 -0.00028 0.04144 -0.03058 0.01092 0.88243 D21 -2.85706 0.00024 -0.13539 -0.08204 -0.21741 -3.07448 D22 1.28987 -0.00027 -0.12277 -0.08027 -0.20303 1.08685 D23 -0.83221 0.00014 -0.13442 -0.07692 -0.21138 -1.04359 D24 -1.40881 -0.00033 0.04402 -0.04102 0.00301 -1.40580 D25 2.72150 0.00021 0.03863 -0.02904 0.00964 2.73114 D26 0.70078 0.00032 0.04040 -0.03419 0.00620 0.70698 D27 0.68329 0.00019 0.03182 -0.04189 -0.01006 0.67322 D28 -1.46959 0.00073 0.02643 -0.02990 -0.00343 -1.47302 D29 2.79287 0.00083 0.02819 -0.03506 -0.00687 2.78600 D30 2.83563 -0.00030 0.04705 -0.04414 0.00287 2.83850 D31 0.68275 0.00024 0.04166 -0.03216 0.00950 0.69226 D32 -1.33797 0.00034 0.04343 -0.03731 0.00606 -1.33191 D33 -2.87616 -0.00021 -0.11645 -0.07002 -0.18648 -3.06264 D34 -0.67006 -0.00055 -0.09921 -0.07557 -0.17475 -0.84481 D35 1.34505 -0.00074 -0.10792 -0.07930 -0.18725 1.15781 D36 -3.12761 0.00062 0.07144 0.05570 0.12717 -3.00044 D37 1.06236 0.00092 0.07534 0.05513 0.13048 1.19284 D38 -0.98837 0.00087 0.07554 0.05787 0.13346 -0.85491 D39 0.98994 0.00026 0.06777 0.06530 0.13311 1.12305 D40 -1.10327 0.00056 0.07167 0.06474 0.13642 -0.96685 D41 3.12919 0.00051 0.07188 0.06748 0.13940 -3.01460 D42 -1.09169 0.00037 0.07037 0.06561 0.13593 -0.95576 D43 3.09829 0.00067 0.07427 0.06504 0.13924 -3.04565 D44 1.04756 0.00062 0.07447 0.06779 0.14222 1.18978 D45 1.16360 0.00062 -0.00334 0.01225 0.00891 1.17251 D46 -2.99826 -0.00061 -0.00405 -0.00309 -0.00715 -3.00541 D47 -0.95003 0.00013 -0.00760 0.00705 -0.00054 -0.95057 D48 -1.31122 0.00095 0.03790 0.10379 0.14168 -1.16955 D49 1.80052 0.00087 0.03972 0.14303 0.18273 1.98326 D50 2.87563 0.00058 0.04251 0.10727 0.14978 3.02541 D51 -0.29581 0.00050 0.04433 0.14651 0.19084 -0.10497 D52 0.76952 0.00057 0.04172 0.10130 0.14304 0.91256 D53 -2.40191 0.00049 0.04354 0.14054 0.18410 -2.21782 D54 -3.09806 0.00004 0.00312 -0.01625 -0.01313 -3.11119 D55 0.01369 -0.00008 0.00494 0.02302 0.02797 0.04166 Item Value Threshold Converged? Maximum Force 0.003420 0.002500 NO RMS Force 0.000904 0.001667 YES Maximum Displacement 0.592783 0.010000 NO RMS Displacement 0.129492 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.256098 0.000000 3 C 1.203947 1.358316 0.000000 4 C 2.445206 2.383208 1.535538 0.000000 5 O 2.780674 3.597572 2.426277 1.403280 0.000000 6 C 3.436482 2.941655 2.512254 1.542876 2.462322 7 O 3.269009 3.327139 2.739457 2.359041 2.936309 8 C 4.761045 4.378669 3.890755 2.540935 2.898193 9 O 5.027318 5.238035 4.440096 3.133179 2.870814 10 O 7.175563 6.540776 6.256617 4.903944 5.170000 11 C 6.054257 5.318451 5.115566 3.923331 4.446754 12 C 6.394600 5.844459 5.612382 4.660943 5.137242 13 O 5.980329 5.393200 5.269239 4.631699 5.270160 14 O 7.503834 7.133399 6.797709 5.765034 6.019941 15 H 2.286711 0.976411 1.876289 3.215470 4.289753 16 H 3.149807 2.563623 2.140172 1.097153 2.007882 17 H 2.793162 3.942539 2.686999 1.933130 0.971069 18 H 3.851652 2.650575 2.768040 2.145025 3.362341 19 H 4.171599 3.990067 3.617756 3.218046 3.823602 20 H 5.010388 4.500090 4.066138 2.586321 2.892400 21 H 5.973813 6.106414 5.357433 3.978447 3.659539 22 H 7.258433 6.510705 6.278640 4.870481 5.153941 23 H 6.173386 5.038195 5.119874 4.079410 4.888888 24 H 7.772417 7.487137 7.156418 6.274447 6.536159 6 7 8 9 10 6 C 0.000000 7 O 1.407184 0.000000 8 C 1.550493 2.476993 0.000000 9 O 2.424418 2.734494 1.410106 0.000000 10 O 3.831897 4.574178 2.421722 2.844158 0.000000 11 C 2.626462 3.321630 1.554750 2.406104 1.420340 12 C 3.177700 3.222708 2.525123 2.838809 2.394276 13 O 3.107318 2.775904 3.062099 3.445997 3.542523 14 O 4.362642 4.311553 3.453121 3.345598 2.557012 15 H 3.778864 3.901175 5.271203 6.047052 7.452476 16 H 2.163691 3.302345 2.819041 3.652718 4.919161 17 H 2.553079 2.548340 3.016117 2.651383 5.276690 18 H 1.102315 2.080797 2.159741 3.334386 4.009192 19 H 1.942265 0.974219 2.659979 2.929718 4.326898 20 H 2.149854 3.357983 1.107175 2.087596 2.561791 21 H 3.256437 3.647179 1.925529 0.974450 2.357304 22 H 4.017124 4.992757 2.624079 3.239184 0.970863 23 H 2.804828 3.651857 2.188154 3.352515 2.096724 24 H 4.839559 4.517897 4.158862 3.958400 3.529796 11 12 13 14 15 11 C 0.000000 12 C 1.518818 0.000000 13 O 2.402333 1.219127 0.000000 14 O 2.412883 1.338186 2.243952 0.000000 15 H 6.188974 6.583995 6.005087 7.871757 0.000000 16 H 4.085774 5.103761 5.209479 6.212847 3.473036 17 H 4.502410 4.914695 4.961463 5.717888 4.534507 18 H 2.709835 3.317976 3.113683 4.620804 3.503915 19 H 3.031643 2.549078 1.883214 3.634137 4.533841 20 H 2.125400 3.436347 4.064506 4.274060 5.453329 21 H 2.438039 2.929538 3.806528 3.094312 6.949599 22 H 1.948628 3.230483 4.293521 3.523649 7.461138 23 H 1.100104 2.114795 2.648982 3.144007 5.901249 24 H 3.226489 1.857553 2.259985 0.977892 8.142830 16 17 18 19 20 16 H 0.000000 17 H 2.810600 0.000000 18 H 2.396936 3.580700 0.000000 19 H 4.053180 3.412616 2.325174 0.000000 20 H 2.435489 3.323704 2.563506 3.679010 0.000000 21 H 4.340008 3.511585 4.041284 3.703969 2.350562 22 H 4.673849 5.431693 4.118337 4.887432 2.338151 23 H 4.072997 5.068956 2.438039 3.351060 2.504744 24 H 6.832986 6.120315 5.091905 3.723440 5.079629 21 22 23 24 21 H 0.000000 22 H 2.781110 0.000000 23 H 3.483662 2.306819 0.000000 24 H 3.821133 4.493240 3.862960 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.826206 -0.320549 -0.758769 2 8 0 -3.185666 -1.000566 1.294828 3 6 0 -3.068527 -0.242799 0.173628 4 6 0 -1.866220 0.706190 0.282046 5 8 0 -1.895075 1.679934 -0.727996 6 6 0 -0.562418 -0.118625 0.297791 7 8 0 -0.621881 -0.964190 -0.825440 8 6 0 0.672078 0.819450 0.305840 9 8 0 0.934171 1.277474 -1.001798 10 8 0 2.957646 1.224808 0.996203 11 6 0 1.978329 0.202577 0.880665 12 6 0 2.502896 -0.884670 -0.041035 13 8 0 1.906822 -1.933651 -0.215975 14 8 0 3.670952 -0.611400 -0.634087 15 1 0 -3.935950 -1.603547 1.130918 16 1 0 -1.955810 1.247913 1.231917 17 1 0 -1.656985 1.244649 -1.562751 18 1 0 -0.553302 -0.695859 1.236842 19 1 0 0.162263 -1.542023 -0.807273 20 1 0 0.432657 1.657413 0.988726 21 1 0 1.755863 1.798601 -0.948884 22 1 0 2.658039 1.843889 1.681439 23 1 0 1.769773 -0.278548 1.847749 24 1 0 3.860532 -1.380121 -1.208020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3931534 0.3745355 0.3453431 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1013.2011616839 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.415299837 A.U. after 13 cycles Convg = 0.8785D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003308621 RMS 0.000946800 Step number 22 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.88D-01 RLast= 8.62D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00139 0.00290 0.00468 0.00517 0.00818 Eigenvalues --- 0.01107 0.01311 0.01441 0.01498 0.03238 Eigenvalues --- 0.03421 0.03693 0.03895 0.04415 0.04934 Eigenvalues --- 0.05095 0.05238 0.05336 0.05627 0.05790 Eigenvalues --- 0.06746 0.07525 0.08047 0.08193 0.08455 Eigenvalues --- 0.15560 0.15775 0.16031 0.16202 0.16488 Eigenvalues --- 0.16803 0.17221 0.17890 0.18437 0.19101 Eigenvalues --- 0.19818 0.21264 0.22282 0.24239 0.24610 Eigenvalues --- 0.26389 0.26626 0.28873 0.29234 0.30105 Eigenvalues --- 0.34018 0.34333 0.34351 0.34498 0.34804 Eigenvalues --- 0.36318 0.38908 0.40999 0.41236 0.42137 Eigenvalues --- 0.43029 0.51258 0.51401 0.51488 0.52072 Eigenvalues --- 0.60856 0.76769 0.78317 0.91759 0.94093 Eigenvalues --- 0.989321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.401 < 0.410 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.92433 0.34883 -0.60063 0.26658 -0.15467 DIIS coeff's: 0.24400 -0.04523 0.01680 Cosine: 0.658 > 0.490 Length: 1.534 GDIIS step was calculated using 8 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.04590705 RMS(Int)= 0.00063813 Iteration 2 RMS(Cart)= 0.00105555 RMS(Int)= 0.00008086 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00008086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27513 0.00231 0.00018 0.00138 0.00156 2.27669 R2 2.56684 0.00156 0.00089 0.00252 0.00341 2.57025 R3 1.84515 -0.00038 -0.00015 0.00068 0.00053 1.84568 R4 2.90175 -0.00061 0.00086 -0.00043 0.00043 2.90218 R5 2.65181 -0.00148 -0.00079 -0.00260 -0.00339 2.64843 R6 2.91561 0.00117 -0.00009 0.00252 0.00243 2.91805 R7 2.07332 -0.00044 -0.00034 0.00000 -0.00033 2.07299 R8 1.83506 0.00077 -0.00032 0.00164 0.00132 1.83638 R9 2.65919 0.00142 -0.00036 0.00272 0.00236 2.66156 R10 2.93001 0.00132 -0.00011 -0.00111 -0.00122 2.92879 R11 2.08307 0.00009 0.00068 -0.00014 0.00054 2.08362 R12 1.84101 0.00002 -0.00030 0.00128 0.00098 1.84198 R13 2.66471 0.00133 -0.00021 0.00430 0.00409 2.66880 R14 2.93805 0.00061 -0.00104 -0.00131 -0.00235 2.93571 R15 2.09226 -0.00038 0.00041 -0.00121 -0.00080 2.09146 R16 1.84144 -0.00114 -0.00007 -0.00223 -0.00230 1.83915 R17 2.68405 0.00074 0.00103 0.00101 0.00204 2.68610 R18 1.83466 -0.00029 -0.00007 -0.00065 -0.00072 1.83394 R19 2.87015 0.00198 -0.00095 0.00696 0.00601 2.87616 R20 2.07890 0.00020 -0.00037 0.00155 0.00118 2.08008 R21 2.30382 -0.00027 -0.00020 0.00021 0.00000 2.30382 R22 2.52881 -0.00192 0.00068 -0.00314 -0.00246 2.52635 R23 1.84795 -0.00048 -0.00035 0.00122 0.00087 1.84882 A1 1.84649 0.00079 0.00170 0.00007 0.00178 1.84827 A2 2.15191 0.00040 -0.00073 0.00194 0.00125 2.15317 A3 2.19858 -0.00093 -0.00127 0.00084 -0.00038 2.19819 A4 1.93266 0.00054 0.00191 -0.00284 -0.00089 1.93177 A5 1.94113 -0.00052 -0.00030 -0.00152 -0.00172 1.93941 A6 1.90921 -0.00069 0.00325 -0.00601 -0.00270 1.90651 A7 1.87794 0.00033 -0.00145 -0.00251 -0.00398 1.87396 A8 1.97760 0.00113 -0.00115 0.00100 -0.00016 1.97745 A9 1.85340 0.00028 0.00031 0.00978 0.01007 1.86346 A10 1.90088 -0.00053 -0.00107 -0.00044 -0.00144 1.89944 A11 1.87826 -0.00220 -0.00295 -0.00863 -0.01158 1.86668 A12 1.85186 -0.00163 0.00169 -0.00551 -0.00389 1.84797 A13 1.92777 0.00167 0.00181 0.00436 0.00612 1.93388 A14 1.87091 -0.00032 -0.00272 0.00366 0.00088 1.87179 A15 1.98377 0.00067 -0.00080 0.00090 0.00031 1.98408 A16 1.94516 0.00033 0.00080 -0.00105 -0.00016 1.94500 A17 1.88159 -0.00073 -0.00101 -0.00202 -0.00300 1.87859 A18 1.88337 -0.00109 -0.00124 -0.00353 -0.00477 1.87860 A19 1.91739 0.00036 0.00124 0.00111 0.00230 1.91968 A20 2.01618 0.00136 -0.00036 0.00407 0.00371 2.01989 A21 1.86391 -0.00092 -0.00060 -0.00535 -0.00588 1.85803 A22 1.89185 -0.00043 0.00040 0.00460 0.00493 1.89679 A23 1.94585 -0.00014 0.00095 -0.00725 -0.00630 1.93955 A24 1.82754 -0.00029 -0.00177 0.00211 0.00037 1.82791 A25 1.85468 -0.00006 0.00156 -0.00201 -0.00045 1.85423 A26 1.87923 -0.00070 0.00013 -0.00352 -0.00339 1.87584 A27 1.90055 0.00014 0.00033 0.00337 0.00372 1.90427 A28 1.92819 0.00331 0.00259 0.00821 0.01079 1.93898 A29 1.91693 -0.00065 0.00013 0.00401 0.00413 1.92106 A30 1.90332 -0.00240 -0.00316 -0.00817 -0.01134 1.89198 A31 1.95408 0.00021 0.00129 -0.00575 -0.00449 1.94958 A32 1.86072 -0.00055 -0.00118 -0.00167 -0.00292 1.85780 A33 2.13431 0.00240 0.00133 0.00606 0.00780 2.14211 A34 2.00891 -0.00297 -0.00494 -0.00301 -0.00754 2.00136 A35 2.13991 0.00057 0.00231 -0.00298 -0.00026 2.13966 A36 1.84294 0.00123 0.00167 0.00291 0.00458 1.84752 D1 0.05859 -0.00041 -0.00415 -0.00721 -0.01129 0.04730 D2 -3.09156 -0.00033 0.00189 -0.01527 -0.01345 -3.10501 D3 0.20846 0.00009 -0.01865 -0.01134 -0.02994 0.17852 D4 -1.98922 -0.00049 -0.01937 -0.00712 -0.02654 -2.01576 D5 2.23147 0.00034 -0.01932 -0.00188 -0.02111 2.21036 D6 -2.92430 0.00000 -0.02468 -0.00303 -0.02771 -2.95201 D7 1.16121 -0.00057 -0.02540 0.00119 -0.02432 1.13689 D8 -0.90128 0.00025 -0.02535 0.00643 -0.01889 -0.92017 D9 -1.27937 0.00040 0.04488 -0.05456 -0.00970 -1.28906 D10 0.87986 -0.00006 0.04824 -0.06295 -0.01472 0.86514 D11 2.96574 0.00011 0.04653 -0.05647 -0.00991 2.95584 D12 0.91464 -0.00039 0.00359 0.01254 0.01615 0.93078 D13 3.07200 0.00038 0.00509 0.01271 0.01766 3.08966 D14 -1.16568 0.00023 0.00319 0.01476 0.01789 -1.14779 D15 -1.26196 -0.00000 0.00205 0.01842 0.02057 -1.24138 D16 0.89541 0.00077 0.00354 0.01859 0.02208 0.91749 D17 2.94090 0.00061 0.00164 0.02064 0.02232 2.96322 D18 2.96275 -0.00069 0.00307 0.00586 0.00903 2.97178 D19 -1.16307 0.00008 0.00456 0.00603 0.01054 -1.15253 D20 0.88243 -0.00007 0.00266 0.00808 0.01077 0.89320 D21 -3.07448 0.00111 0.04259 -0.04339 -0.00076 -3.07524 D22 1.08685 -0.00025 0.03976 -0.04558 -0.00589 1.08095 D23 -1.04359 -0.00004 0.04070 -0.04278 -0.00205 -1.04564 D24 -1.40580 0.00018 0.00168 -0.02080 -0.01913 -1.42494 D25 2.73114 -0.00056 0.00049 -0.03083 -0.03038 2.70077 D26 0.70698 -0.00034 0.00324 -0.03214 -0.02895 0.67803 D27 0.67322 -0.00028 0.00451 -0.02416 -0.01957 0.65365 D28 -1.47302 -0.00101 0.00332 -0.03419 -0.03082 -1.50384 D29 2.78600 -0.00080 0.00607 -0.03551 -0.02939 2.75661 D30 2.83850 0.00007 0.00461 -0.02641 -0.02180 2.81669 D31 0.69226 -0.00067 0.00343 -0.03644 -0.03305 0.65921 D32 -1.33191 -0.00046 0.00617 -0.03775 -0.03162 -1.36353 D33 -3.06264 -0.00111 0.00621 -0.06416 -0.05793 -3.12057 D34 -0.84481 0.00057 0.00692 -0.05501 -0.04810 -0.89291 D35 1.15781 -0.00011 0.00552 -0.05373 -0.04823 1.10958 D36 -3.00044 0.00048 -0.00460 0.05220 0.04763 -2.95282 D37 1.19284 0.00133 -0.00254 0.05514 0.05264 1.24549 D38 -0.85491 0.00042 -0.00272 0.04984 0.04714 -0.80777 D39 1.12305 -0.00064 -0.00625 0.04415 0.03790 1.16095 D40 -0.96685 0.00021 -0.00418 0.04709 0.04292 -0.92393 D41 -3.01460 -0.00070 -0.00436 0.04179 0.03742 -2.97718 D42 -0.95576 -0.00011 -0.00656 0.04922 0.04263 -0.91313 D43 -3.04565 0.00073 -0.00450 0.05216 0.04764 -2.99801 D44 1.18978 -0.00017 -0.00468 0.04686 0.04214 1.23192 D45 1.17251 -0.00095 0.00309 0.00803 0.01111 1.18362 D46 -3.00541 0.00172 0.00451 0.01514 0.01963 -2.98578 D47 -0.95057 -0.00036 0.00187 0.00440 0.00629 -0.94428 D48 -1.16955 0.00032 -0.00554 0.03094 0.02538 -1.14417 D49 1.98326 -0.00010 -0.02158 0.02475 0.00317 1.98643 D50 3.02541 -0.00037 -0.00551 0.02691 0.02140 3.04681 D51 -0.10497 -0.00079 -0.02156 0.02072 -0.00081 -0.10578 D52 0.91256 0.00104 -0.00468 0.03930 0.03460 0.94716 D53 -2.21782 0.00061 -0.02072 0.03311 0.01239 -2.20542 D54 -3.11119 -0.00005 0.00593 -0.00141 0.00456 -3.10662 D55 0.04166 -0.00049 -0.00994 -0.00768 -0.01766 0.02399 Item Value Threshold Converged? Maximum Force 0.003309 0.002500 NO RMS Force 0.000947 0.001667 YES Maximum Displacement 0.199495 0.010000 NO RMS Displacement 0.045967 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.259185 0.000000 3 C 1.204772 1.360120 0.000000 4 C 2.445892 2.384114 1.535767 0.000000 5 O 2.775294 3.598875 2.423597 1.401487 0.000000 6 C 3.445730 2.925715 2.511085 1.544163 2.461826 7 O 3.287251 3.316643 2.742854 2.357619 2.921242 8 C 4.777084 4.362226 3.893646 2.546843 2.916471 9 O 5.068831 5.239845 4.463518 3.154373 2.908940 10 O 7.189240 6.493700 6.245823 4.896294 5.192414 11 C 6.067977 5.282508 5.109976 3.922265 4.463004 12 C 6.474194 5.867568 5.666639 4.705895 5.185124 13 O 6.073950 5.452759 5.345647 4.692641 5.312700 14 O 7.604848 7.160707 6.862244 5.810453 6.075826 15 H 2.291727 0.976691 1.879261 3.217666 4.290919 16 H 3.142264 2.567901 2.137254 1.096978 2.013610 17 H 2.796774 3.930863 2.680586 1.924250 0.971768 18 H 3.849662 2.621787 2.758258 2.147025 3.363954 19 H 4.189617 3.972988 3.618834 3.216077 3.810661 20 H 5.004643 4.482047 4.055223 2.576943 2.893054 21 H 5.999542 6.095719 5.364763 3.977868 3.669577 22 H 7.245979 6.438429 6.244369 4.847131 5.170632 23 H 6.158417 4.976210 5.090377 4.066217 4.894800 24 H 7.909423 7.550039 7.253611 6.342954 6.606233 6 7 8 9 10 6 C 0.000000 7 O 1.408435 0.000000 8 C 1.549846 2.477713 0.000000 9 O 2.427556 2.730977 1.412270 0.000000 10 O 3.831711 4.603126 2.424758 2.875419 0.000000 11 C 2.627930 3.341333 1.553509 2.411044 1.421422 12 C 3.224047 3.298037 2.536119 2.834991 2.388065 13 O 3.166324 2.848515 3.071143 3.413051 3.541376 14 O 4.409768 4.407738 3.458850 3.352102 2.535881 15 H 3.771941 3.903976 5.262518 6.058615 7.415440 16 H 2.163623 3.301619 2.819761 3.669009 4.885522 17 H 2.536802 2.513371 3.023931 2.684719 5.308178 18 H 1.102603 2.081999 2.157124 3.333164 3.989812 19 H 1.940529 0.974736 2.654807 2.911787 4.361081 20 H 2.144485 3.350862 1.106750 2.084752 2.546197 21 H 3.258622 3.658099 1.926248 0.973234 2.413385 22 H 4.003341 5.005293 2.630630 3.283955 0.970480 23 H 2.793608 3.651182 2.190559 3.356952 2.095043 24 H 4.906212 4.637898 4.170724 3.957737 3.510263 11 12 13 14 15 11 C 0.000000 12 C 1.521998 0.000000 13 O 2.410277 1.219129 0.000000 14 O 2.408792 1.336886 2.242641 0.000000 15 H 6.162933 6.623636 6.081804 7.921517 0.000000 16 H 4.070693 5.130901 5.264838 6.228313 3.472877 17 H 4.514469 4.958315 4.984073 5.784348 4.527848 18 H 2.698689 3.352905 3.181479 4.650146 3.482670 19 H 3.053015 2.628541 1.958098 3.738676 4.531267 20 H 2.124317 3.442112 4.083081 4.258993 5.438429 21 H 2.464753 2.945023 3.794171 3.115421 6.949926 22 H 1.947017 3.224074 4.294862 3.501381 7.394686 23 H 1.100730 2.115792 2.667554 3.135426 5.844556 24 H 3.227299 1.859867 2.262646 0.978352 8.233081 16 17 18 19 20 16 H 0.000000 17 H 2.809202 0.000000 18 H 2.401490 3.563743 0.000000 19 H 4.051496 3.380115 2.323530 0.000000 20 H 2.424615 3.315991 2.569127 3.673076 0.000000 21 H 4.327498 3.528029 4.042824 3.714895 2.328233 22 H 4.623026 5.458312 4.081979 4.905516 2.330101 23 H 4.053163 5.063852 2.412099 3.352309 2.524821 24 H 6.872144 6.198917 5.144849 3.852048 5.073017 21 22 23 24 21 H 0.000000 22 H 2.846939 0.000000 23 H 3.511776 2.299299 0.000000 24 H 3.829656 4.472894 3.861971 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.870205 -0.312929 -0.715967 2 8 0 -3.162848 -1.014731 1.311601 3 6 0 -3.082538 -0.245006 0.193121 4 6 0 -1.878676 0.705141 0.273845 5 8 0 -1.923553 1.664916 -0.746440 6 6 0 -0.575755 -0.123613 0.275906 7 8 0 -0.650641 -0.962242 -0.853157 8 6 0 0.666260 0.803421 0.281421 9 8 0 0.941579 1.249502 -1.029959 10 8 0 2.928457 1.220185 1.048379 11 6 0 1.962087 0.191317 0.881046 12 6 0 2.544674 -0.869612 -0.041721 13 8 0 1.971999 -1.917935 -0.285314 14 8 0 3.729476 -0.555365 -0.575347 15 1 0 -3.924471 -1.610136 1.172503 16 1 0 -1.953839 1.249038 1.223523 17 1 0 -1.687417 1.211303 -1.572762 18 1 0 -0.561085 -0.707295 1.211231 19 1 0 0.133183 -1.541578 -0.843217 20 1 0 0.421149 1.652042 0.948248 21 1 0 1.736660 1.807171 -0.966440 22 1 0 2.604882 1.813506 1.744871 23 1 0 1.736071 -0.313517 1.832711 24 1 0 3.964449 -1.301637 -1.162747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4011620 0.3689552 0.3423395 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1010.7336716146 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.415451538 A.U. after 12 cycles Convg = 0.4988D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004377570 RMS 0.000945130 Step number 23 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.36D-01 RLast= 2.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00150 0.00316 0.00366 0.00596 0.00837 Eigenvalues --- 0.01105 0.01273 0.01449 0.01520 0.03304 Eigenvalues --- 0.03586 0.03751 0.03809 0.04388 0.04921 Eigenvalues --- 0.05052 0.05244 0.05365 0.05717 0.05758 Eigenvalues --- 0.06593 0.07503 0.07877 0.08310 0.08451 Eigenvalues --- 0.15062 0.15742 0.16037 0.16216 0.16447 Eigenvalues --- 0.16828 0.17077 0.17457 0.18463 0.19520 Eigenvalues --- 0.19840 0.21222 0.22151 0.23594 0.24792 Eigenvalues --- 0.26259 0.26618 0.27577 0.29024 0.30114 Eigenvalues --- 0.34084 0.34339 0.34491 0.34775 0.35745 Eigenvalues --- 0.37740 0.40498 0.41220 0.41785 0.42397 Eigenvalues --- 0.50924 0.51364 0.51456 0.51815 0.55042 Eigenvalues --- 0.60720 0.76799 0.78363 0.91032 0.93609 Eigenvalues --- 0.990411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.47645 0.14343 0.04957 -0.30716 -0.02851 DIIS coeff's: 0.32790 -0.16541 -0.03277 0.06360 0.01530 DIIS coeff's: 0.36106 -0.03706 0.24394 -0.14532 0.23070 DIIS coeff's: -0.17951 -0.05695 0.09659 -0.03085 -0.05660 DIIS coeff's: 0.03161 Cosine: 0.243 > 0.000 Length: 5.930 GDIIS step was calculated using 21 of the last 23 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.10667583 RMS(Int)= 0.03754231 Iteration 2 RMS(Cart)= 0.03666302 RMS(Int)= 0.00311465 Iteration 3 RMS(Cart)= 0.00290479 RMS(Int)= 0.00014723 Iteration 4 RMS(Cart)= 0.00001059 RMS(Int)= 0.00014711 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014711 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27669 0.00045 0.00269 0.00004 0.00273 2.27942 R2 2.57025 0.00013 -0.00293 0.00030 -0.00263 2.56763 R3 1.84568 -0.00069 -0.00022 -0.00000 -0.00023 1.84545 R4 2.90218 -0.00022 -0.00397 0.00065 -0.00333 2.89885 R5 2.64843 -0.00030 -0.00067 0.00048 -0.00019 2.64824 R6 2.91805 0.00004 -0.00098 -0.00007 -0.00106 2.91699 R7 2.07299 -0.00024 0.00545 0.00009 0.00554 2.07853 R8 1.83638 0.00044 0.00091 0.00030 0.00121 1.83759 R9 2.66156 0.00154 0.00423 0.00045 0.00468 2.66624 R10 2.92879 -0.00053 -0.00147 -0.00036 -0.00183 2.92695 R11 2.08362 -0.00025 -0.00071 -0.00051 -0.00121 2.08240 R12 1.84198 0.00037 -0.00233 0.00064 -0.00169 1.84029 R13 2.66880 0.00029 -0.00489 0.00115 -0.00374 2.66506 R14 2.93571 -0.00234 0.00305 -0.00025 0.00279 2.93850 R15 2.09146 -0.00033 0.00015 -0.00048 -0.00033 2.09113 R16 1.83915 -0.00029 0.00043 -0.00030 0.00013 1.83928 R17 2.68610 0.00069 0.00122 0.00045 0.00167 2.68776 R18 1.83394 0.00008 0.00040 0.00008 0.00048 1.83442 R19 2.87616 0.00040 -0.00081 0.00111 0.00030 2.87646 R20 2.08008 0.00005 -0.00157 0.00003 -0.00154 2.07854 R21 2.30382 -0.00066 -0.00285 0.00001 -0.00283 2.30099 R22 2.52635 -0.00046 0.00302 -0.00061 0.00240 2.52875 R23 1.84882 -0.00107 -0.00130 -0.00010 -0.00140 1.84742 A1 1.84827 0.00043 0.00360 -0.00026 0.00334 1.85161 A2 2.15317 -0.00019 -0.00134 -0.00018 -0.00138 2.15179 A3 2.19819 -0.00064 -0.01261 0.00026 -0.01221 2.18598 A4 1.93177 0.00084 0.01338 -0.00006 0.01345 1.94522 A5 1.93941 0.00010 -0.00632 0.00132 -0.00511 1.93430 A6 1.90651 -0.00033 0.01386 0.00047 0.01418 1.92069 A7 1.87396 0.00027 -0.00936 -0.00011 -0.00964 1.86433 A8 1.97745 0.00027 -0.00651 -0.00079 -0.00732 1.97012 A9 1.86346 -0.00010 0.01554 0.00161 0.01725 1.88071 A10 1.89944 -0.00020 -0.00709 -0.00255 -0.00982 1.88962 A11 1.86668 -0.00005 -0.00252 0.00046 -0.00206 1.86462 A12 1.84797 0.00023 0.02616 -0.00179 0.02406 1.87203 A13 1.93388 0.00169 0.00568 0.00038 0.00565 1.93953 A14 1.87179 -0.00043 -0.00394 0.00008 -0.00384 1.86795 A15 1.98408 -0.00156 -0.02272 0.00102 -0.02115 1.96293 A16 1.94500 0.00019 -0.00518 -0.00013 -0.00468 1.94032 A17 1.87859 -0.00004 0.00005 0.00037 0.00079 1.87938 A18 1.87860 -0.00031 -0.00366 -0.00148 -0.00514 1.87346 A19 1.91968 0.00095 0.00269 -0.00108 0.00162 1.92131 A20 2.01989 -0.00407 -0.01628 0.00019 -0.01615 2.00374 A21 1.85803 0.00144 0.00838 -0.00133 0.00706 1.86509 A22 1.89679 0.00139 0.00433 0.00030 0.00465 1.90144 A23 1.93955 -0.00093 -0.00240 0.00004 -0.00226 1.93729 A24 1.82791 0.00118 0.00334 0.00199 0.00524 1.83316 A25 1.85423 0.00009 0.00009 -0.00032 -0.00023 1.85399 A26 1.87584 0.00004 -0.00073 0.00005 -0.00067 1.87517 A27 1.90427 0.00188 0.00089 0.00174 0.00281 1.90708 A28 1.93898 -0.00438 -0.00009 -0.00080 -0.00088 1.93811 A29 1.92106 0.00044 -0.00412 -0.00037 -0.00454 1.91652 A30 1.89198 0.00207 0.00646 0.00003 0.00651 1.89850 A31 1.94958 -0.00087 -0.00127 -0.00010 -0.00143 1.94816 A32 1.85780 0.00074 -0.00178 -0.00057 -0.00251 1.85529 A33 2.14211 -0.00161 0.00110 -0.00084 0.00019 2.14230 A34 2.00136 -0.00016 -0.00718 0.00006 -0.00719 1.99417 A35 2.13966 0.00177 0.00627 0.00079 0.00698 2.14664 A36 1.84752 0.00023 0.00238 0.00056 0.00295 1.85047 D1 0.04730 -0.00020 -0.01344 -0.00197 -0.01551 0.03179 D2 -3.10501 -0.00013 -0.02516 -0.00022 -0.02529 -3.13030 D3 0.17852 0.00011 -0.11115 0.00214 -0.10900 0.06952 D4 -2.01576 -0.00007 -0.10817 0.00188 -0.10625 -2.12201 D5 2.21036 0.00020 -0.10129 0.00472 -0.09671 2.11365 D6 -2.95201 0.00004 -0.09950 0.00034 -0.09909 -3.05110 D7 1.13689 -0.00014 -0.09652 0.00008 -0.09633 1.04056 D8 -0.92017 0.00013 -0.08964 0.00292 -0.08679 -1.00696 D9 -1.28906 0.00036 0.38530 -0.00758 0.37780 -0.91126 D10 0.86514 0.00020 0.39368 -0.00653 0.38711 1.25225 D11 2.95584 0.00004 0.39116 -0.00909 0.38203 -2.94532 D12 0.93078 0.00039 -0.02273 0.00204 -0.02050 0.91028 D13 3.08966 -0.00036 -0.02950 0.00236 -0.02733 3.06233 D14 -1.14779 0.00026 -0.02870 0.00306 -0.02558 -1.17337 D15 -1.24138 0.00031 -0.01996 0.00053 -0.01932 -1.26070 D16 0.91749 -0.00044 -0.02674 0.00085 -0.02615 0.89134 D17 2.96322 0.00018 -0.02594 0.00155 -0.02440 2.93883 D18 2.97178 0.00041 -0.03069 0.00073 -0.02976 2.94202 D19 -1.15253 -0.00034 -0.03746 0.00105 -0.03659 -1.18912 D20 0.89320 0.00028 -0.03666 0.00175 -0.03484 0.85836 D21 -3.07524 0.00022 0.33280 0.00070 0.33390 -2.74133 D22 1.08095 -0.00112 0.32302 0.00085 0.32333 1.40428 D23 -1.04564 -0.00006 0.34105 -0.00030 0.34089 -0.70474 D24 -1.42494 -0.00011 -0.01673 -0.00127 -0.01811 -1.44304 D25 2.70077 0.00032 -0.01252 -0.00094 -0.01353 2.68724 D26 0.67803 0.00017 -0.01287 -0.00262 -0.01568 0.66235 D27 0.65365 0.00034 0.00468 -0.00261 0.00232 0.65597 D28 -1.50384 0.00077 0.00889 -0.00228 0.00690 -1.49693 D29 2.75661 0.00062 0.00854 -0.00396 0.00475 2.76137 D30 2.81669 -0.00050 -0.01516 -0.00180 -0.01706 2.79963 D31 0.65921 -0.00007 -0.01094 -0.00147 -0.01248 0.64673 D32 -1.36353 -0.00022 -0.01130 -0.00315 -0.01463 -1.37816 D33 -3.12057 0.00170 0.13056 -0.00510 0.12544 -2.99514 D34 -0.89291 -0.00183 0.11465 -0.00540 0.10929 -0.78361 D35 1.10958 -0.00011 0.11992 -0.00281 0.11709 1.22667 D36 -2.95282 -0.00058 -0.09656 -0.00044 -0.09697 -3.04978 D37 1.24549 -0.00164 -0.10525 -0.00109 -0.10629 1.13920 D38 -0.80777 -0.00014 -0.10017 0.00034 -0.09984 -0.90761 D39 1.16095 0.00002 -0.09164 0.00061 -0.09103 1.06993 D40 -0.92393 -0.00104 -0.10033 -0.00003 -0.10035 -1.02428 D41 -2.97718 0.00046 -0.09525 0.00139 -0.09390 -3.07109 D42 -0.91313 -0.00021 -0.09286 -0.00063 -0.09350 -1.00663 D43 -2.99801 -0.00127 -0.10155 -0.00128 -0.10282 -3.10083 D44 1.23192 0.00024 -0.09647 0.00014 -0.09637 1.13554 D45 1.18362 0.00149 -0.00461 0.00363 -0.00099 1.18263 D46 -2.98578 -0.00146 -0.00009 0.00371 0.00361 -2.98217 D47 -0.94428 0.00022 0.00074 0.00298 0.00374 -0.94054 D48 -1.14417 0.00118 -0.06803 0.00335 -0.06475 -1.20892 D49 1.98643 0.00133 -0.07060 0.00429 -0.06640 1.92003 D50 3.04681 0.00020 -0.07363 0.00168 -0.07185 2.97496 D51 -0.10578 0.00035 -0.07621 0.00262 -0.07349 -0.17927 D52 0.94716 -0.00029 -0.07433 0.00210 -0.07225 0.87491 D53 -2.20542 -0.00014 -0.07691 0.00304 -0.07389 -2.27932 D54 -3.10662 -0.00019 0.01226 -0.00255 0.00970 -3.09693 D55 0.02399 -0.00007 0.00961 -0.00162 0.00800 0.03199 Item Value Threshold Converged? Maximum Force 0.004378 0.002500 NO RMS Force 0.000945 0.001667 YES Maximum Displacement 0.474866 0.010000 NO RMS Displacement 0.122117 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.258352 0.000000 3 C 1.206217 1.358729 0.000000 4 C 2.437997 2.392475 1.534007 0.000000 5 O 2.748780 3.607067 2.417798 1.401386 0.000000 6 C 3.490395 2.898481 2.521768 1.543604 2.455338 7 O 3.399209 3.250978 2.774901 2.380277 2.950619 8 C 4.799291 4.359695 3.901265 2.550531 2.900902 9 O 5.090460 5.218162 4.466828 3.169723 2.916361 10 O 7.221301 6.526746 6.273599 4.923349 5.189929 11 C 6.097286 5.255873 5.109298 3.914382 4.447091 12 C 6.456905 5.690380 5.583005 4.646870 5.167487 13 O 6.087461 5.198692 5.251916 4.632533 5.333995 14 O 7.525282 6.961035 6.736318 5.723267 6.013578 15 H 2.292685 0.976572 1.880240 3.224274 4.291412 16 H 3.105578 2.608305 2.130573 1.099909 2.028268 17 H 2.518593 3.785409 2.500501 1.923227 0.972410 18 H 3.907103 2.611210 2.780952 2.143158 3.354966 19 H 4.190447 3.684597 3.513169 3.197341 3.888524 20 H 5.005109 4.528176 4.070273 2.583877 2.863165 21 H 6.041233 6.094851 5.391906 4.027790 3.731113 22 H 7.302196 6.554114 6.316707 4.902703 5.168283 23 H 6.215582 4.988831 5.114782 4.056030 4.866482 24 H 7.814934 7.288241 7.097318 6.240806 6.549648 6 7 8 9 10 6 C 0.000000 7 O 1.410911 0.000000 8 C 1.548877 2.461703 0.000000 9 O 2.426532 2.708168 1.410290 0.000000 10 O 3.832748 4.544226 2.429104 2.832522 0.000000 11 C 2.614942 3.306173 1.554986 2.414710 1.422303 12 C 3.145500 3.186463 2.536711 2.894581 2.394486 13 O 3.100007 2.805637 3.099307 3.550544 3.541785 14 O 4.295092 4.208046 3.424166 3.330140 2.543253 15 H 3.769543 3.875213 5.272682 6.044991 7.458291 16 H 2.157980 3.314707 2.835518 3.707020 4.949622 17 H 2.696765 2.691088 3.285037 3.019818 5.592190 18 H 1.101961 2.080401 2.156402 3.329190 4.003338 19 H 1.938584 0.973842 2.780287 3.125416 4.456234 20 H 2.148917 3.345029 1.106578 2.081319 2.598562 21 H 3.252938 3.602233 1.924408 0.973303 2.323263 22 H 4.036822 4.983187 2.634373 3.217678 0.970733 23 H 2.810686 3.679941 2.187923 3.360809 2.094191 24 H 4.779545 4.424200 4.143941 3.968942 3.516276 11 12 13 14 15 11 C 0.000000 12 C 1.522156 0.000000 13 O 2.409273 1.217629 0.000000 14 O 2.404430 1.338156 2.246736 0.000000 15 H 6.158280 6.471416 5.862973 7.733306 0.000000 16 H 4.064046 5.068599 5.164685 6.171306 3.495088 17 H 4.783976 5.235262 5.283917 6.017988 4.333746 18 H 2.675864 3.223709 3.005830 4.517472 3.506136 19 H 3.148131 2.662069 1.993831 3.722366 4.264189 20 H 2.129571 3.449595 4.084882 4.266434 5.484756 21 H 2.423342 2.955733 3.870030 3.055550 6.952262 22 H 1.947519 3.228623 4.290725 3.510366 7.517116 23 H 1.099916 2.113435 2.640963 3.153818 5.890106 24 H 3.225232 1.862422 2.272752 0.977613 7.980235 16 17 18 19 20 16 H 0.000000 17 H 2.819610 0.000000 18 H 2.377180 3.679897 0.000000 19 H 4.008135 3.658744 2.207088 0.000000 20 H 2.454451 3.525693 2.580313 3.768684 0.000000 21 H 4.416516 3.901771 4.025174 3.880704 2.368662 22 H 4.722920 5.719645 4.147899 5.013272 2.379644 23 H 4.010368 5.296814 2.427578 3.439997 2.487055 24 H 6.793028 6.430549 4.983400 3.806083 5.079978 21 22 23 24 21 H 0.000000 22 H 2.742054 0.000000 23 H 3.465083 2.296763 0.000000 24 H 3.805466 4.480274 3.878107 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.901310 -0.181152 -0.677214 2 8 0 -3.069964 -1.225523 1.144408 3 6 0 -3.057406 -0.268271 0.180223 4 6 0 -1.864600 0.681569 0.348144 5 8 0 -1.928486 1.730423 -0.579060 6 6 0 -0.542116 -0.110481 0.268131 7 8 0 -0.582005 -0.873049 -0.918279 8 6 0 0.680963 0.838358 0.321068 9 8 0 0.939833 1.366680 -0.960641 10 8 0 2.990633 1.191556 0.985311 11 6 0 1.983494 0.193466 0.873797 12 6 0 2.484151 -0.906499 -0.051610 13 8 0 1.898880 -1.964746 -0.193704 14 8 0 3.612025 -0.604092 -0.705149 15 1 0 -3.847052 -1.786941 0.958300 16 1 0 -1.944654 1.118147 1.354519 17 1 0 -2.038798 1.324822 -1.455930 18 1 0 -0.500641 -0.759877 1.157447 19 1 0 0.032332 -1.619980 -0.804032 20 1 0 0.432146 1.643006 1.038806 21 1 0 1.787735 1.839847 -0.893600 22 1 0 2.716326 1.804615 1.686193 23 1 0 1.779803 -0.286729 1.842166 24 1 0 3.799034 -1.366535 -1.287760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3780081 0.3787280 0.3438807 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1012.3028301739 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.413984587 A.U. after 13 cycles Convg = 0.9545D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004140150 RMS 0.001055035 Step number 24 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.91D+00 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00166 0.00293 0.00448 0.00594 0.00860 Eigenvalues --- 0.01123 0.01279 0.01436 0.01620 0.03282 Eigenvalues --- 0.03613 0.03745 0.03817 0.04430 0.04924 Eigenvalues --- 0.05099 0.05227 0.05356 0.05693 0.05800 Eigenvalues --- 0.06599 0.07478 0.07901 0.08263 0.08475 Eigenvalues --- 0.14991 0.15678 0.16026 0.16216 0.16369 Eigenvalues --- 0.16831 0.17165 0.17515 0.18483 0.19354 Eigenvalues --- 0.19758 0.21258 0.22327 0.24022 0.24838 Eigenvalues --- 0.26288 0.26541 0.27581 0.29142 0.30079 Eigenvalues --- 0.34070 0.34335 0.34528 0.34774 0.35729 Eigenvalues --- 0.37445 0.40442 0.41228 0.42023 0.42410 Eigenvalues --- 0.50990 0.51370 0.51460 0.51781 0.56124 Eigenvalues --- 0.60844 0.76806 0.78377 0.91040 0.93578 Eigenvalues --- 0.988581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.427 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.16807 0.53892 0.26418 -0.26138 0.15118 DIIS coeff's: -0.05079 0.33526 -0.15006 -0.32547 -0.07742 DIIS coeff's: 0.40751 Cosine: 0.611 > 0.000 Length: 0.683 GDIIS step was calculated using 11 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.03996208 RMS(Int)= 0.00199915 Iteration 2 RMS(Cart)= 0.00201551 RMS(Int)= 0.00011025 Iteration 3 RMS(Cart)= 0.00000607 RMS(Int)= 0.00011018 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011018 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27942 0.00100 -0.00140 0.00041 -0.00098 2.27844 R2 2.56763 -0.00169 0.00138 0.00046 0.00184 2.56947 R3 1.84545 -0.00060 0.00024 -0.00071 -0.00047 1.84498 R4 2.89885 -0.00131 0.00243 -0.00115 0.00128 2.90014 R5 2.64824 -0.00033 0.00016 0.00067 0.00082 2.64906 R6 2.91699 0.00072 0.00151 -0.00124 0.00028 2.91726 R7 2.07853 -0.00159 -0.00359 -0.00007 -0.00365 2.07488 R8 1.83759 -0.00050 -0.00083 0.00057 -0.00026 1.83733 R9 2.66624 0.00165 -0.00263 0.00081 -0.00182 2.66442 R10 2.92695 0.00089 0.00143 0.00136 0.00279 2.92975 R11 2.08240 -0.00068 0.00018 -0.00011 0.00007 2.08247 R12 1.84029 -0.00140 0.00035 0.00098 0.00132 1.84162 R13 2.66506 -0.00138 0.00024 0.00232 0.00256 2.66762 R14 2.93850 -0.00184 -0.00029 -0.00070 -0.00100 2.93750 R15 2.09113 0.00063 0.00084 -0.00187 -0.00104 2.09009 R16 1.83928 -0.00002 0.00052 -0.00120 -0.00068 1.83859 R17 2.68776 -0.00001 -0.00106 0.00036 -0.00071 2.68706 R18 1.83442 -0.00001 -0.00016 0.00003 -0.00013 1.83429 R19 2.87646 0.00073 -0.00138 0.00280 0.00142 2.87788 R20 2.07854 0.00021 0.00018 0.00064 0.00081 2.07935 R21 2.30099 0.00048 0.00082 -0.00005 0.00076 2.30175 R22 2.52875 -0.00076 0.00107 -0.00245 -0.00137 2.52737 R23 1.84742 -0.00053 0.00047 -0.00084 -0.00037 1.84705 A1 1.85161 -0.00002 -0.00101 0.00085 -0.00016 1.85145 A2 2.15179 0.00061 -0.00139 0.00184 0.00058 2.15237 A3 2.18598 -0.00114 0.00491 -0.00224 0.00280 2.18878 A4 1.94522 0.00054 -0.00385 0.00046 -0.00326 1.94196 A5 1.93430 -0.00027 -0.00100 0.00389 0.00268 1.93699 A6 1.92069 -0.00383 -0.00499 0.00037 -0.00480 1.91589 A7 1.86433 0.00189 0.00748 0.00003 0.00738 1.87170 A8 1.97012 0.00414 0.00698 -0.00205 0.00484 1.97497 A9 1.88071 -0.00270 -0.01127 -0.00002 -0.01123 1.86948 A10 1.88962 0.00073 0.00375 -0.00229 0.00119 1.89081 A11 1.86462 0.00081 -0.00214 0.00225 0.00011 1.86473 A12 1.87203 -0.00226 -0.00669 -0.00579 -0.01265 1.85937 A13 1.93953 0.00224 0.00077 -0.00316 -0.00264 1.93689 A14 1.86795 0.00012 -0.00045 0.00385 0.00341 1.87136 A15 1.96293 0.00082 0.00634 0.00329 0.01009 1.97302 A16 1.94032 0.00025 0.00158 -0.00301 -0.00095 1.93937 A17 1.87938 -0.00114 -0.00255 0.00477 0.00241 1.88178 A18 1.87346 -0.00055 0.00020 -0.00520 -0.00500 1.86846 A19 1.92131 0.00156 0.00125 -0.00323 -0.00192 1.91939 A20 2.00374 -0.00233 0.00276 0.00320 0.00594 2.00968 A21 1.86509 0.00086 -0.00166 -0.00029 -0.00194 1.86315 A22 1.90144 -0.00012 -0.00456 0.00292 -0.00162 1.89983 A23 1.93729 -0.00041 0.00472 -0.00662 -0.00182 1.93547 A24 1.83316 0.00038 -0.00245 0.00378 0.00134 1.83449 A25 1.85399 -0.00112 0.00060 -0.00161 -0.00101 1.85299 A26 1.87517 -0.00034 0.00052 -0.00127 -0.00075 1.87442 A27 1.90708 -0.00008 -0.00295 0.00613 0.00314 1.91022 A28 1.93811 -0.00044 -0.00114 -0.00225 -0.00340 1.93471 A29 1.91652 0.00004 0.00234 -0.00208 0.00024 1.91677 A30 1.89850 0.00066 -0.00433 0.00517 0.00081 1.89931 A31 1.94816 -0.00006 0.00378 -0.00475 -0.00097 1.94718 A32 1.85529 -0.00013 0.00244 -0.00249 -0.00001 1.85528 A33 2.14230 -0.00035 0.00143 -0.00246 -0.00105 2.14125 A34 1.99417 0.00051 0.00035 0.00120 0.00153 1.99570 A35 2.14664 -0.00016 -0.00168 0.00127 -0.00043 2.14621 A36 1.85047 0.00011 -0.00214 0.00255 0.00041 1.85088 D1 0.03179 -0.00021 0.01137 -0.00881 0.00259 0.03438 D2 -3.13030 0.00030 0.01657 -0.00613 0.01041 -3.11989 D3 0.06952 0.00242 0.03449 0.00188 0.03639 0.10590 D4 -2.12201 0.00007 0.03013 0.00146 0.03171 -2.09029 D5 2.11365 0.00015 0.02485 0.00396 0.02868 2.14234 D6 -3.05110 0.00188 0.02932 -0.00092 0.02840 -3.02269 D7 1.04056 -0.00048 0.02497 -0.00135 0.02373 1.06430 D8 -1.00696 -0.00039 0.01968 0.00115 0.02070 -0.98626 D9 -0.91126 0.00032 -0.13305 -0.00243 -0.13539 -1.04665 D10 1.25225 -0.00184 -0.13547 -0.00049 -0.13604 1.11621 D11 -2.94532 -0.00022 -0.13453 -0.00459 -0.13913 -3.08445 D12 0.91028 -0.00081 -0.01040 0.01255 0.00237 0.91265 D13 3.06233 0.00010 -0.00586 0.01080 0.00484 3.06717 D14 -1.17337 0.00002 -0.00887 0.01709 0.00832 -1.16506 D15 -1.26070 -0.00057 -0.00977 0.00868 -0.00102 -1.26172 D16 0.89134 0.00034 -0.00523 0.00693 0.00146 0.89280 D17 2.93883 0.00026 -0.00824 0.01322 0.00493 2.94376 D18 2.94202 -0.00023 -0.00241 0.01149 0.00923 2.95125 D19 -1.18912 0.00068 0.00213 0.00974 0.01171 -1.17741 D20 0.85836 0.00060 -0.00088 0.01603 0.01518 0.87355 D21 -2.74133 -0.00091 -0.11981 -0.01663 -0.13616 -2.87750 D22 1.40428 -0.00268 -0.11943 -0.01076 -0.13045 1.27384 D23 -0.70474 -0.00196 -0.12291 -0.01705 -0.13998 -0.84472 D24 -1.44304 -0.00022 0.00319 -0.01138 -0.00826 -1.45130 D25 2.68724 0.00042 0.00617 -0.01508 -0.00899 2.67824 D26 0.66235 0.00069 0.00876 -0.02137 -0.01271 0.64964 D27 0.65597 -0.00097 -0.00088 -0.01877 -0.01944 0.63653 D28 -1.49693 -0.00033 0.00211 -0.02247 -0.02017 -1.51710 D29 2.76137 -0.00006 0.00469 -0.02876 -0.02389 2.73748 D30 2.79963 -0.00092 0.00487 -0.01711 -0.01234 2.78729 D31 0.64673 -0.00028 0.00786 -0.02081 -0.01307 0.63365 D32 -1.37816 -0.00001 0.01044 -0.02711 -0.01679 -1.39495 D33 -2.99514 0.00100 -0.01947 -0.03396 -0.05347 -3.04860 D34 -0.78361 -0.00095 -0.01838 -0.03006 -0.04839 -0.83201 D35 1.22667 -0.00079 -0.02126 -0.02748 -0.04874 1.17792 D36 -3.04978 -0.00003 0.01812 0.00319 0.02129 -3.02849 D37 1.13920 -0.00052 0.02620 -0.00578 0.02038 1.15958 D38 -0.90761 -0.00012 0.02237 -0.00007 0.02229 -0.88532 D39 1.06993 -0.00031 0.01796 0.00282 0.02079 1.09071 D40 -1.02428 -0.00080 0.02604 -0.00615 0.01988 -1.00440 D41 -3.07109 -0.00040 0.02221 -0.00045 0.02179 -3.04930 D42 -1.00663 0.00002 0.01594 0.00705 0.02300 -0.98363 D43 -3.10083 -0.00047 0.02402 -0.00192 0.02209 -3.07874 D44 1.13554 -0.00007 0.02019 0.00378 0.02400 1.15955 D45 1.18263 0.00002 0.00346 0.00290 0.00637 1.18900 D46 -2.98217 -0.00016 -0.00242 0.00708 0.00464 -2.97753 D47 -0.94054 0.00006 0.00009 0.00446 0.00456 -0.93598 D48 -1.20892 -0.00012 0.02245 0.03824 0.06068 -1.14824 D49 1.92003 0.00029 0.02635 0.03942 0.06576 1.98580 D50 2.97496 -0.00018 0.02967 0.02872 0.05837 3.03333 D51 -0.17927 0.00023 0.03356 0.02990 0.06345 -0.11582 D52 0.87491 -0.00039 0.02610 0.03298 0.05909 0.93401 D53 -2.27932 0.00001 0.02999 0.03416 0.06418 -2.21514 D54 -3.09693 -0.00037 -0.00532 -0.00296 -0.00827 -3.10519 D55 0.03199 0.00004 -0.00135 -0.00181 -0.00317 0.02882 Item Value Threshold Converged? Maximum Force 0.004140 0.002500 NO RMS Force 0.001055 0.001667 YES Maximum Displacement 0.152491 0.010000 NO RMS Displacement 0.040104 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.259129 0.000000 3 C 1.205697 1.359703 0.000000 4 C 2.439906 2.391183 1.534686 0.000000 5 O 2.757188 3.607236 2.420950 1.401823 0.000000 6 C 3.476531 2.903944 2.518197 1.543749 2.459743 7 O 3.355796 3.258304 2.756233 2.368544 2.942747 8 C 4.791568 4.360953 3.899282 2.549559 2.904949 9 O 5.085009 5.225651 4.469020 3.172550 2.926931 10 O 7.214391 6.521928 6.269369 4.917932 5.191126 11 C 6.089647 5.261336 5.109536 3.914543 4.451145 12 C 6.457784 5.724273 5.599689 4.658401 5.178115 13 O 6.048848 5.227976 5.242026 4.616125 5.304304 14 O 7.572127 7.016602 6.789128 5.769415 6.073185 15 H 2.293763 0.976323 1.880800 3.223379 4.293905 16 H 3.118824 2.603208 2.135337 1.097977 2.019034 17 H 2.614972 3.836180 2.563381 1.923580 0.972271 18 H 3.891195 2.612109 2.775205 2.145896 3.360381 19 H 4.202819 3.785397 3.557773 3.206068 3.866782 20 H 4.997017 4.518947 4.062315 2.575446 2.854087 21 H 6.025883 6.096136 5.383919 4.014202 3.713930 22 H 7.291098 6.532393 6.303333 4.891416 5.167280 23 H 6.200245 4.982264 5.106615 4.052544 4.868207 24 H 7.864205 7.356210 7.155816 6.288619 6.607533 6 7 8 9 10 6 C 0.000000 7 O 1.409951 0.000000 8 C 1.550355 2.470419 0.000000 9 O 2.427232 2.711940 1.411643 0.000000 10 O 3.837308 4.574064 2.431062 2.845741 0.000000 11 C 2.620695 3.331757 1.554458 2.413952 1.421930 12 C 3.160687 3.228949 2.533928 2.878492 2.395506 13 O 3.083994 2.795585 3.068257 3.485188 3.545746 14 O 4.341184 4.298997 3.453433 3.374459 2.540537 15 H 3.767382 3.869747 5.269481 6.047988 7.450166 16 H 2.157576 3.305412 2.828239 3.702984 4.928974 17 H 2.639598 2.620340 3.191388 2.906969 5.492837 18 H 1.101998 2.078931 2.159535 3.329803 4.005570 19 H 1.934857 0.974543 2.725387 3.026815 4.411354 20 H 2.148323 3.345652 1.106029 2.080792 2.591572 21 H 3.255974 3.623533 1.924643 0.972942 2.353105 22 H 4.036208 5.004222 2.639362 3.240869 0.970663 23 H 2.809125 3.692488 2.187957 3.360410 2.093521 24 H 4.825152 4.516588 4.166799 3.997650 3.514333 11 12 13 14 15 11 C 0.000000 12 C 1.522908 0.000000 13 O 2.409614 1.218032 0.000000 14 O 2.405665 1.337429 2.246175 0.000000 15 H 6.157770 6.497338 5.880978 7.784178 0.000000 16 H 4.056356 5.073698 5.157340 6.197029 3.495633 17 H 4.691543 5.145150 5.158520 5.976680 4.401114 18 H 2.682187 3.241346 3.014286 4.545975 3.496914 19 H 3.111635 2.629863 1.941493 3.713465 4.359717 20 H 2.129766 3.447639 4.067253 4.283146 5.474431 21 H 2.441203 2.970600 3.844376 3.130013 6.950948 22 H 1.946631 3.228873 4.294872 3.505693 7.493328 23 H 1.100346 2.114386 2.660131 3.134507 5.876245 24 H 3.226365 1.861930 2.272130 0.977417 8.043739 16 17 18 19 20 16 H 0.000000 17 H 2.818404 0.000000 18 H 2.386076 3.639870 0.000000 19 H 4.023360 3.563135 2.243396 0.000000 20 H 2.440081 3.435793 2.588722 3.727150 0.000000 21 H 4.389178 3.769717 4.032638 3.804782 2.348535 22 H 4.694853 5.627315 4.142932 4.971098 2.377507 23 H 4.004963 5.215848 2.426231 3.425075 2.497628 24 H 6.822470 6.390643 5.014677 3.804633 5.093115 21 22 23 24 21 H 0.000000 22 H 2.772336 0.000000 23 H 3.482112 2.293651 0.000000 24 H 3.863735 4.476475 3.863089 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.893815 -0.213548 -0.681633 2 8 0 -3.085142 -1.185144 1.190721 3 6 0 -3.062452 -0.264802 0.190097 4 6 0 -1.867332 0.686843 0.336111 5 8 0 -1.933841 1.724140 -0.604473 6 6 0 -0.549831 -0.114501 0.264002 7 8 0 -0.614686 -0.888227 -0.912903 8 6 0 0.677886 0.831494 0.301506 9 8 0 0.940688 1.331946 -0.992023 10 8 0 2.979256 1.206122 0.989555 11 6 0 1.980073 0.201467 0.870464 12 6 0 2.496188 -0.898413 -0.047761 13 8 0 1.887518 -1.936230 -0.237654 14 8 0 3.667031 -0.623838 -0.632955 15 1 0 -3.855937 -1.757745 1.014058 16 1 0 -1.937567 1.147291 1.330399 17 1 0 -1.924361 1.308477 -1.483361 18 1 0 -0.508724 -0.755977 1.159109 19 1 0 0.081708 -1.566828 -0.847564 20 1 0 0.426447 1.652583 0.998565 21 1 0 1.764532 1.844762 -0.921907 22 1 0 2.695526 1.816101 1.689276 23 1 0 1.770706 -0.277511 1.838714 24 1 0 3.864414 -1.385450 -1.212895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3864007 0.3762349 0.3431315 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1011.9641253000 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.415025285 A.U. after 12 cycles Convg = 0.9655D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002381050 RMS 0.000675432 Step number 25 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 3.94D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00119 0.00293 0.00456 0.00600 0.00865 Eigenvalues --- 0.01124 0.01282 0.01430 0.01622 0.03315 Eigenvalues --- 0.03600 0.03747 0.03822 0.04406 0.04923 Eigenvalues --- 0.05070 0.05242 0.05361 0.05679 0.05726 Eigenvalues --- 0.06585 0.07506 0.07904 0.08263 0.08470 Eigenvalues --- 0.15004 0.15685 0.16017 0.16221 0.16367 Eigenvalues --- 0.16829 0.17318 0.17674 0.18481 0.19339 Eigenvalues --- 0.19747 0.21342 0.22189 0.23745 0.24833 Eigenvalues --- 0.26339 0.26858 0.27603 0.29119 0.30056 Eigenvalues --- 0.34071 0.34334 0.34521 0.34770 0.35716 Eigenvalues --- 0.37338 0.40449 0.41224 0.42005 0.42408 Eigenvalues --- 0.51026 0.51368 0.51461 0.51958 0.56427 Eigenvalues --- 0.60787 0.76813 0.78368 0.91042 0.93573 Eigenvalues --- 0.988661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.37951 -0.71279 0.41992 0.14577 -0.23960 DIIS coeff's: 0.17447 -0.14693 0.26642 -0.15534 -0.27425 DIIS coeff's: 0.03192 0.11090 Cosine: 0.921 > 0.500 Length: 0.976 GDIIS step was calculated using 12 of the last 12 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.07545263 RMS(Int)= 0.01113136 Iteration 2 RMS(Cart)= 0.01127856 RMS(Int)= 0.00028581 Iteration 3 RMS(Cart)= 0.00026392 RMS(Int)= 0.00005753 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00005753 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27844 0.00078 -0.00201 0.00007 -0.00194 2.27649 R2 2.56947 -0.00157 0.00319 -0.00005 0.00314 2.57260 R3 1.84498 -0.00043 -0.00002 -0.00032 -0.00034 1.84464 R4 2.90014 -0.00103 0.00265 -0.00030 0.00235 2.90249 R5 2.64906 -0.00061 0.00014 -0.00066 -0.00052 2.64854 R6 2.91726 0.00041 0.00053 -0.00094 -0.00041 2.91686 R7 2.07488 -0.00064 -0.00385 0.00012 -0.00373 2.07115 R8 1.83733 -0.00024 -0.00073 0.00013 -0.00060 1.83673 R9 2.66442 0.00149 -0.00401 0.00100 -0.00301 2.66141 R10 2.92975 0.00050 0.00251 0.00100 0.00351 2.93326 R11 2.08247 -0.00044 0.00096 -0.00013 0.00083 2.08331 R12 1.84162 -0.00085 0.00181 0.00053 0.00234 1.84396 R13 2.66762 -0.00099 0.00350 0.00044 0.00394 2.67155 R14 2.93750 -0.00177 -0.00184 -0.00334 -0.00518 2.93232 R15 2.09009 0.00054 -0.00060 -0.00028 -0.00088 2.08921 R16 1.83859 0.00018 -0.00039 -0.00000 -0.00039 1.83820 R17 2.68706 -0.00014 -0.00170 -0.00007 -0.00177 2.68529 R18 1.83429 -0.00000 -0.00039 0.00005 -0.00034 1.83395 R19 2.87788 0.00067 -0.00030 0.00143 0.00113 2.87901 R20 2.07935 0.00020 0.00129 0.00027 0.00156 2.08091 R21 2.30175 0.00037 0.00177 -0.00011 0.00166 2.30341 R22 2.52737 -0.00080 -0.00135 -0.00096 -0.00231 2.52506 R23 1.84705 -0.00025 0.00062 -0.00030 0.00032 1.84737 A1 1.85145 -0.00015 -0.00184 -0.00036 -0.00220 1.84926 A2 2.15237 0.00034 0.00041 0.00012 0.00057 2.15295 A3 2.18878 -0.00064 0.00818 -0.00079 0.00744 2.19622 A4 1.94196 0.00030 -0.00869 0.00063 -0.00801 1.93395 A5 1.93699 0.00004 0.00453 0.00183 0.00626 1.94324 A6 1.91589 -0.00238 -0.00642 0.00040 -0.00612 1.90976 A7 1.87170 0.00099 0.00515 0.00097 0.00612 1.87782 A8 1.97497 0.00216 0.00397 -0.00342 0.00053 1.97550 A9 1.86948 -0.00156 -0.01220 -0.00096 -0.01311 1.85637 A10 1.89081 0.00077 0.00537 0.00138 0.00664 1.89745 A11 1.86473 0.00054 0.00011 0.00082 0.00093 1.86566 A12 1.85937 -0.00128 -0.01590 -0.00238 -0.01818 1.84120 A13 1.93689 0.00136 -0.00460 -0.00228 -0.00681 1.93008 A14 1.87136 -0.00004 0.00337 0.00068 0.00411 1.87547 A15 1.97302 0.00035 0.01303 0.00044 0.01321 1.98623 A16 1.93937 0.00028 0.00259 0.00018 0.00264 1.94201 A17 1.88178 -0.00065 0.00111 0.00328 0.00429 1.88607 A18 1.86846 0.00028 0.00036 -0.00008 0.00029 1.86874 A19 1.91939 0.00104 -0.00296 -0.00026 -0.00315 1.91625 A20 2.00968 -0.00108 0.01095 0.00087 0.01181 2.02148 A21 1.86315 0.00042 -0.00255 0.00085 -0.00176 1.86139 A22 1.89983 -0.00037 -0.00524 0.00009 -0.00510 1.89472 A23 1.93547 -0.00009 0.00165 -0.00140 0.00023 1.93570 A24 1.83449 0.00004 -0.00170 -0.00024 -0.00199 1.83251 A25 1.85299 -0.00067 0.00034 -0.00007 0.00027 1.85326 A26 1.87442 -0.00011 0.00001 0.00017 0.00018 1.87459 A27 1.91022 -0.00064 0.00010 -0.00041 -0.00033 1.90989 A28 1.93471 0.00066 -0.00580 0.00185 -0.00394 1.93077 A29 1.91677 -0.00009 0.00281 -0.00086 0.00195 1.91872 A30 1.89931 0.00012 -0.00005 0.00033 0.00026 1.89957 A31 1.94718 0.00020 0.00076 -0.00032 0.00041 1.94760 A32 1.85528 -0.00023 0.00212 -0.00054 0.00160 1.85688 A33 2.14125 0.00036 -0.00035 0.00073 0.00023 2.14148 A34 1.99570 0.00031 0.00398 -0.00019 0.00364 1.99934 A35 2.14621 -0.00066 -0.00315 -0.00053 -0.00384 2.14237 A36 1.85088 0.00012 -0.00131 0.00128 -0.00002 1.85086 D1 0.03438 -0.00004 0.00915 -0.00037 0.00880 0.04317 D2 -3.11989 0.00006 0.01293 -0.00368 0.00924 -3.11065 D3 0.10590 0.00129 0.06129 -0.00112 0.06015 0.16606 D4 -2.09029 0.00021 0.05771 0.00168 0.05947 -2.03083 D5 2.14234 0.00002 0.05216 -0.00072 0.05140 2.19373 D6 -3.02269 0.00118 0.05752 0.00226 0.05976 -2.96293 D7 1.06430 0.00010 0.05394 0.00506 0.05907 1.12337 D8 -0.98626 -0.00009 0.04839 0.00266 0.05100 -0.93526 D9 -1.04665 0.00018 -0.25019 0.00184 -0.24837 -1.29503 D10 1.11621 -0.00131 -0.25243 0.00121 -0.25122 0.86498 D11 -3.08445 -0.00011 -0.25165 0.00025 -0.25135 2.94738 D12 0.91265 -0.00036 0.00294 0.00839 0.01128 0.92393 D13 3.06717 0.00005 0.00558 0.00598 0.01168 3.07886 D14 -1.16506 -0.00001 0.00641 0.00907 0.01553 -1.14953 D15 -1.26172 -0.00018 -0.00067 0.00819 0.00739 -1.25433 D16 0.89280 0.00024 0.00197 0.00578 0.00780 0.90060 D17 2.94376 0.00018 0.00281 0.00888 0.01164 2.95540 D18 2.95125 -0.00006 0.00851 0.01056 0.01899 2.97024 D19 -1.17741 0.00035 0.01115 0.00815 0.01940 -1.15802 D20 0.87355 0.00029 0.01199 0.01124 0.02324 0.89678 D21 -2.87750 -0.00064 -0.22783 -0.00671 -0.23459 -3.11209 D22 1.27384 -0.00167 -0.21925 -0.00248 -0.22161 1.05222 D23 -0.84472 -0.00128 -0.23155 -0.00719 -0.23880 -1.08353 D24 -1.45130 -0.00030 -0.01314 -0.00228 -0.01539 -1.46670 D25 2.67824 0.00017 -0.01206 -0.00284 -0.01486 2.66339 D26 0.64964 0.00044 -0.01436 -0.00360 -0.01792 0.63172 D27 0.63653 -0.00074 -0.02784 -0.00665 -0.03459 0.60194 D28 -1.51710 -0.00028 -0.02676 -0.00722 -0.03405 -1.55116 D29 2.73748 -0.00001 -0.02906 -0.00797 -0.03712 2.70036 D30 2.78729 -0.00062 -0.01535 -0.00378 -0.01909 2.76820 D31 0.63365 -0.00016 -0.01427 -0.00434 -0.01855 0.61510 D32 -1.39495 0.00011 -0.01656 -0.00510 -0.02162 -1.41657 D33 -3.04860 0.00053 -0.08541 -0.00848 -0.09393 3.14065 D34 -0.83201 -0.00038 -0.07727 -0.00749 -0.08473 -0.91673 D35 1.17792 -0.00059 -0.08144 -0.00851 -0.08995 1.08798 D36 -3.02849 0.00014 0.05505 -0.00196 0.05307 -2.97543 D37 1.15958 -0.00002 0.05874 -0.00326 0.05543 1.21501 D38 -0.88532 -0.00008 0.05785 -0.00319 0.05464 -0.83067 D39 1.09071 -0.00016 0.05501 -0.00232 0.05272 1.14343 D40 -1.00440 -0.00032 0.05869 -0.00362 0.05508 -0.94932 D41 -3.04930 -0.00038 0.05781 -0.00355 0.05429 -2.99500 D42 -0.98363 0.00011 0.05660 -0.00060 0.05602 -0.92761 D43 -3.07874 -0.00005 0.06029 -0.00191 0.05838 -3.02036 D44 1.15955 -0.00012 0.05940 -0.00183 0.05760 1.21714 D45 1.18900 -0.00028 0.00486 0.00480 0.00967 1.19867 D46 -2.97753 0.00022 -0.00220 0.00702 0.00480 -2.97272 D47 -0.93598 0.00013 0.00078 0.00638 0.00716 -0.92882 D48 -1.14824 -0.00038 0.08851 0.01415 0.10267 -1.04557 D49 1.98580 0.00010 0.09547 0.01547 0.11093 2.09673 D50 3.03333 -0.00009 0.09203 0.01331 0.10535 3.13868 D51 -0.11582 0.00040 0.09898 0.01463 0.11360 -0.00221 D52 0.93401 -0.00027 0.08999 0.01381 0.10381 1.03782 D53 -2.21514 0.00022 0.09695 0.01513 0.11207 -2.10307 D54 -3.10519 -0.00038 -0.00783 -0.00399 -0.01185 -3.11704 D55 0.02882 0.00011 -0.00093 -0.00267 -0.00357 0.02525 Item Value Threshold Converged? Maximum Force 0.002381 0.002500 YES RMS Force 0.000675 0.001667 YES Maximum Displacement 0.307852 0.010000 NO RMS Displacement 0.080703 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.260075 0.000000 3 C 1.204669 1.361363 0.000000 4 C 2.444743 2.387032 1.535931 0.000000 5 O 2.777109 3.604432 2.426957 1.401546 0.000000 6 C 3.452858 2.924118 2.513602 1.543535 2.459766 7 O 3.289075 3.298429 2.734518 2.351026 2.919278 8 C 4.777992 4.367515 3.895033 2.544929 2.901952 9 O 5.077847 5.245657 4.473469 3.175149 2.933017 10 O 7.194080 6.506477 6.251238 4.894209 5.172764 11 C 6.075721 5.279110 5.109690 3.911549 4.446524 12 C 6.475259 5.820909 5.646948 4.686686 5.186483 13 O 6.017231 5.351284 5.267086 4.614093 5.253322 14 O 7.660949 7.138161 6.888405 5.847318 6.156878 15 H 2.293414 0.976143 1.880616 3.219917 4.295962 16 H 3.138999 2.580425 2.139585 1.096003 2.007739 17 H 2.806955 3.935145 2.686590 1.923743 0.971954 18 H 3.861050 2.624824 2.765218 2.149139 3.363733 19 H 4.204567 3.974576 3.623770 3.208778 3.796446 20 H 4.984687 4.499985 4.048063 2.560428 2.836837 21 H 5.997312 6.099550 5.366118 3.984689 3.667818 22 H 7.254793 6.472119 6.259813 4.851349 5.144640 23 H 6.168897 4.975899 5.090014 4.044874 4.864544 24 H 7.963022 7.511102 7.271655 6.373326 6.688462 6 7 8 9 10 6 C 0.000000 7 O 1.408360 0.000000 8 C 1.552214 2.481406 0.000000 9 O 2.427782 2.713069 1.413726 0.000000 10 O 3.838484 4.620041 2.427746 2.868042 0.000000 11 C 2.629730 3.370630 1.551715 2.408923 1.420993 12 C 3.199968 3.311153 2.528706 2.836755 2.395471 13 O 3.085390 2.800355 3.018675 3.351165 3.548750 14 O 4.426018 4.460695 3.500116 3.439088 2.540868 15 H 3.774385 3.891288 5.269519 6.062593 7.431884 16 H 2.160877 3.294723 2.817307 3.697536 4.878698 17 H 2.533457 2.512123 3.003338 2.686409 5.285294 18 H 1.102438 2.079725 2.164709 3.330805 4.003066 19 H 1.934545 0.975779 2.638573 2.847406 4.361921 20 H 2.148255 3.345355 1.105562 2.082402 2.560813 21 H 3.258942 3.649967 1.926502 0.972734 2.410707 22 H 4.022538 5.029653 2.641046 3.283857 0.970483 23 H 2.801797 3.701931 2.187589 3.356112 2.093630 24 H 4.912705 4.684316 4.202592 4.031290 3.514931 11 12 13 14 15 11 C 0.000000 12 C 1.523506 0.000000 13 O 2.411051 1.218913 0.000000 14 O 2.407981 1.336205 2.243508 0.000000 15 H 6.167062 6.585334 5.991408 7.904112 0.000000 16 H 4.044532 5.094798 5.176435 6.241830 3.481905 17 H 4.504794 4.971478 4.936399 5.881392 4.534164 18 H 2.694979 3.295556 3.077402 4.608956 3.490814 19 H 3.076185 2.625776 1.910664 3.750994 4.542782 20 H 2.125514 3.440117 4.041000 4.301631 5.454124 21 H 2.472111 2.976859 3.771391 3.240991 6.952309 22 H 1.945798 3.228522 4.300932 3.500575 7.430937 23 H 1.101169 2.116715 2.698263 3.099363 5.856857 24 H 3.228210 1.860982 2.267558 0.977587 8.199316 16 17 18 19 20 16 H 0.000000 17 H 2.803772 0.000000 18 H 2.403250 3.562680 0.000000 19 H 4.044179 3.362493 2.327222 0.000000 20 H 2.417650 3.253947 2.601361 3.659742 0.000000 21 H 4.340550 3.508143 4.045458 3.669212 2.316731 22 H 4.624498 5.428534 4.118673 4.918671 2.354571 23 H 4.002712 5.051035 2.419904 3.420803 2.518849 24 H 6.878096 6.300950 5.088974 3.857129 5.106522 21 22 23 24 21 H 0.000000 22 H 2.840133 0.000000 23 H 3.514723 2.291273 0.000000 24 H 3.940650 4.472746 3.836245 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.884427 -0.283103 -0.686853 2 8 0 -3.133301 -1.073046 1.292979 3 6 0 -3.076892 -0.254538 0.206622 4 6 0 -1.872749 0.694325 0.300343 5 8 0 -1.930142 1.689992 -0.684383 6 6 0 -0.567017 -0.127732 0.258071 7 8 0 -0.666885 -0.933554 -0.892648 8 6 0 0.669188 0.810969 0.260142 9 8 0 0.944484 1.242921 -1.057527 10 8 0 2.939337 1.244988 1.003110 11 6 0 1.968021 0.216814 0.866632 12 6 0 2.530680 -0.874915 -0.034819 13 8 0 1.904931 -1.881585 -0.319076 14 8 0 3.765631 -0.639507 -0.487505 15 1 0 -3.899954 -1.659515 1.147540 16 1 0 -1.932190 1.210626 1.265290 17 1 0 -1.700247 1.266184 -1.528320 18 1 0 -0.532335 -0.740691 1.173739 19 1 0 0.137627 -1.484659 -0.927124 20 1 0 0.415318 1.667653 0.911225 21 1 0 1.721999 1.824150 -0.995431 22 1 0 2.627775 1.848541 1.696284 23 1 0 1.746234 -0.261928 1.833167 24 1 0 3.991356 -1.396745 -1.063104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4056358 0.3702202 0.3417355 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1011.2826536378 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.415674757 A.U. after 13 cycles Convg = 0.6807D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001482435 RMS 0.000391587 Step number 26 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.12D-01 RLast= 7.07D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00163 0.00276 0.00403 0.00576 0.00835 Eigenvalues --- 0.01135 0.01258 0.01445 0.01639 0.03305 Eigenvalues --- 0.03603 0.03723 0.03810 0.04365 0.04915 Eigenvalues --- 0.05093 0.05305 0.05360 0.05624 0.05795 Eigenvalues --- 0.06654 0.07613 0.07918 0.08268 0.08519 Eigenvalues --- 0.14613 0.15735 0.15987 0.16232 0.16372 Eigenvalues --- 0.16825 0.17346 0.17650 0.18490 0.19328 Eigenvalues --- 0.20208 0.21915 0.22449 0.23594 0.24822 Eigenvalues --- 0.26430 0.26681 0.27713 0.29507 0.30066 Eigenvalues --- 0.34070 0.34339 0.34549 0.34818 0.35867 Eigenvalues --- 0.37098 0.40359 0.41253 0.42201 0.42514 Eigenvalues --- 0.51058 0.51373 0.51499 0.51716 0.55284 Eigenvalues --- 0.60888 0.76835 0.78485 0.91224 0.93620 Eigenvalues --- 0.989441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.252 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.98108 0.25853 -0.06150 -0.09214 -0.08970 DIIS coeff's: -0.10240 0.06671 -0.07105 0.11048 Cosine: 0.830 > 0.500 Length: 1.363 GDIIS step was calculated using 9 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.02282145 RMS(Int)= 0.00036729 Iteration 2 RMS(Cart)= 0.00036597 RMS(Int)= 0.00003840 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003840 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27649 0.00059 0.00174 -0.00023 0.00150 2.27800 R2 2.57260 -0.00105 -0.00093 0.00052 -0.00041 2.57219 R3 1.84464 -0.00030 -0.00022 -0.00005 -0.00026 1.84438 R4 2.90249 -0.00082 -0.00223 -0.00003 -0.00227 2.90022 R5 2.64854 0.00007 -0.00163 0.00002 -0.00161 2.64693 R6 2.91686 0.00032 0.00203 -0.00012 0.00191 2.91876 R7 2.07115 0.00057 0.00022 0.00034 0.00056 2.07170 R8 1.83673 0.00046 0.00085 0.00033 0.00118 1.83790 R9 2.66141 0.00148 0.00475 0.00089 0.00564 2.66705 R10 2.93326 -0.00058 -0.00049 -0.00052 -0.00101 2.93225 R11 2.08331 -0.00029 -0.00038 -0.00086 -0.00124 2.08206 R12 1.84396 -0.00060 -0.00078 -0.00038 -0.00117 1.84279 R13 2.67155 0.00015 -0.00041 0.00046 0.00005 2.67160 R14 2.93232 -0.00088 -0.00176 -0.00327 -0.00503 2.92729 R15 2.08921 0.00001 -0.00000 0.00008 0.00008 2.08929 R16 1.83820 0.00007 -0.00078 0.00032 -0.00046 1.83774 R17 2.68529 0.00023 0.00162 -0.00014 0.00148 2.68677 R18 1.83395 0.00003 -0.00005 0.00010 0.00005 1.83400 R19 2.87901 0.00068 0.00213 0.00225 0.00438 2.88339 R20 2.08091 0.00013 0.00001 0.00031 0.00031 2.08122 R21 2.30341 -0.00071 -0.00037 -0.00090 -0.00127 2.30214 R22 2.52506 -0.00027 -0.00054 0.00022 -0.00032 2.52474 R23 1.84737 -0.00033 -0.00022 -0.00021 -0.00044 1.84693 A1 1.84926 0.00004 0.00192 -0.00090 0.00101 1.85027 A2 2.15295 -0.00003 0.00203 -0.00114 0.00094 2.15389 A3 2.19622 -0.00012 -0.00497 0.00047 -0.00444 2.19177 A4 1.93395 0.00015 0.00282 0.00068 0.00355 1.93750 A5 1.94324 -0.00015 -0.00161 -0.00162 -0.00329 1.93996 A6 1.90976 0.00004 -0.00272 0.00054 -0.00220 1.90756 A7 1.87782 -0.00017 -0.00002 0.00178 0.00178 1.87960 A8 1.97550 -0.00025 0.00079 -0.00231 -0.00146 1.97404 A9 1.85637 0.00049 0.00519 0.00042 0.00562 1.86199 A10 1.89745 0.00007 -0.00150 0.00148 -0.00000 1.89745 A11 1.86566 0.00000 -0.00215 -0.00176 -0.00391 1.86175 A12 1.84120 0.00072 0.00330 -0.00031 0.00296 1.84415 A13 1.93008 0.00046 0.00326 -0.00089 0.00236 1.93243 A14 1.87547 -0.00024 0.00029 0.00162 0.00189 1.87736 A15 1.98623 -0.00111 -0.00397 -0.00225 -0.00612 1.98011 A16 1.94201 0.00018 -0.00313 0.00153 -0.00157 1.94043 A17 1.88607 0.00005 0.00043 0.00049 0.00095 1.88702 A18 1.86874 0.00052 -0.00047 0.00002 -0.00046 1.86828 A19 1.91625 0.00021 0.00239 -0.00111 0.00124 1.91748 A20 2.02148 -0.00116 -0.00641 0.00025 -0.00617 2.01532 A21 1.86139 0.00036 0.00170 -0.00000 0.00174 1.86312 A22 1.89472 0.00066 0.00377 0.00056 0.00428 1.89900 A23 1.93570 -0.00034 -0.00343 0.00017 -0.00322 1.93247 A24 1.83251 0.00025 0.00170 0.00019 0.00191 1.83442 A25 1.85326 -0.00003 0.00048 -0.00109 -0.00061 1.85264 A26 1.87459 0.00017 -0.00132 0.00109 -0.00023 1.87436 A27 1.90989 -0.00015 0.00292 -0.00229 0.00063 1.91052 A28 1.93077 0.00069 0.00102 0.00691 0.00793 1.93870 A29 1.91872 -0.00015 -0.00123 -0.00008 -0.00131 1.91741 A30 1.89957 -0.00030 -0.00019 -0.00314 -0.00332 1.89624 A31 1.94760 0.00010 -0.00188 -0.00022 -0.00211 1.94549 A32 1.85688 -0.00018 -0.00073 -0.00101 -0.00175 1.85512 A33 2.14148 0.00047 0.00159 0.00321 0.00467 2.14614 A34 1.99934 -0.00046 -0.00369 -0.00286 -0.00668 1.99266 A35 2.14237 -0.00001 0.00244 -0.00036 0.00195 2.14432 A36 1.85086 -0.00004 0.00389 -0.00098 0.00290 1.85376 D1 0.04317 -0.00007 -0.00941 0.00035 -0.00897 0.03420 D2 -3.11065 -0.00003 -0.00356 0.00032 -0.00333 -3.11398 D3 0.16606 -0.00015 0.00216 -0.00287 -0.00072 0.16534 D4 -2.03083 0.00025 0.00415 0.00087 0.00511 -2.02571 D5 2.19373 0.00025 0.00751 -0.00220 0.00531 2.19904 D6 -2.96293 -0.00019 -0.00365 -0.00284 -0.00655 -2.96949 D7 1.12337 0.00021 -0.00166 0.00091 -0.00072 1.12264 D8 -0.93526 0.00021 0.00169 -0.00216 -0.00053 -0.93579 D9 -1.29503 0.00034 0.06023 0.00635 0.06659 -1.22844 D10 0.86498 0.00009 0.05594 0.00406 0.06005 0.92504 D11 2.94738 0.00034 0.05813 0.00483 0.06290 3.01028 D12 0.92393 0.00042 -0.00182 0.01852 0.01677 0.94070 D13 3.07886 -0.00022 -0.00251 0.01508 0.01257 3.09143 D14 -1.14953 -0.00004 -0.00002 0.01612 0.01615 -1.13338 D15 -1.25433 0.00077 0.00188 0.02190 0.02379 -1.23054 D16 0.90060 0.00013 0.00119 0.01846 0.01959 0.92019 D17 2.95540 0.00031 0.00368 0.01950 0.02316 2.97856 D18 2.97024 0.00027 -0.00415 0.02181 0.01767 2.98791 D19 -1.15802 -0.00037 -0.00484 0.01836 0.01347 -1.14454 D20 0.89678 -0.00019 -0.00235 0.01941 0.01704 0.91383 D21 -3.11209 0.00008 0.05209 -0.01826 0.03384 -3.07825 D22 1.05222 -0.00032 0.04818 -0.01560 0.03253 1.08475 D23 -1.08353 0.00030 0.05269 -0.01575 0.03697 -1.04655 D24 -1.46670 -0.00002 0.00497 -0.00021 0.00477 -1.46193 D25 2.66339 -0.00020 0.00294 -0.00025 0.00265 2.66604 D26 0.63172 -0.00010 0.00328 -0.00063 0.00261 0.63434 D27 0.60194 0.00048 0.00881 -0.00274 0.00612 0.60807 D28 -1.55116 0.00029 0.00678 -0.00278 0.00401 -1.54715 D29 2.70036 0.00039 0.00711 -0.00316 0.00397 2.70434 D30 2.76820 -0.00002 0.00253 -0.00195 0.00059 2.76879 D31 0.61510 -0.00020 0.00049 -0.00200 -0.00152 0.61358 D32 -1.41657 -0.00010 0.00083 -0.00237 -0.00156 -1.41813 D33 3.14065 0.00039 0.02139 -0.00629 0.01514 -3.12739 D34 -0.91673 -0.00046 0.01758 -0.00634 0.01121 -0.90553 D35 1.08798 0.00003 0.01991 -0.00570 0.01420 1.10218 D36 -2.97543 -0.00008 -0.01664 -0.00528 -0.02189 -2.99732 D37 1.21501 -0.00005 -0.01893 -0.00424 -0.02314 1.19186 D38 -0.83067 -0.00014 -0.01787 -0.00712 -0.02496 -0.85564 D39 1.14343 -0.00004 -0.01801 -0.00445 -0.02247 1.12096 D40 -0.94932 -0.00001 -0.02030 -0.00341 -0.02373 -0.97305 D41 -2.99500 -0.00011 -0.01924 -0.00629 -0.02555 -3.02055 D42 -0.92761 -0.00010 -0.01681 -0.00502 -0.02184 -0.94944 D43 -3.02036 -0.00006 -0.01911 -0.00398 -0.02309 -3.04345 D44 1.21714 -0.00016 -0.01805 -0.00685 -0.02491 1.19223 D45 1.19867 -0.00015 0.00049 0.01239 0.01288 1.21155 D46 -2.97272 0.00042 0.00340 0.01751 0.02091 -2.95181 D47 -0.92882 0.00007 0.00128 0.01421 0.01550 -0.91332 D48 -1.04557 -0.00015 -0.02421 0.02415 -0.00006 -1.04563 D49 2.09673 0.00032 -0.02117 0.03256 0.01138 2.10811 D50 3.13868 -0.00020 -0.02833 0.02472 -0.00360 3.13508 D51 -0.00221 0.00027 -0.02528 0.03313 0.00785 0.00564 D52 1.03782 -0.00006 -0.02557 0.02725 0.00167 1.03950 D53 -2.10307 0.00041 -0.02253 0.03566 0.01312 -2.08995 D54 -3.11704 -0.00035 -0.00356 -0.00916 -0.01273 -3.12977 D55 0.02525 0.00012 -0.00058 -0.00074 -0.00130 0.02395 Item Value Threshold Converged? Maximum Force 0.001482 0.002500 YES RMS Force 0.000392 0.001667 YES Maximum Displacement 0.128661 0.010000 NO RMS Displacement 0.022795 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.261141 0.000000 3 C 1.205465 1.361146 0.000000 4 C 2.441596 2.388746 1.534732 0.000000 5 O 2.767148 3.603257 2.422542 1.400695 0.000000 6 C 3.447535 2.924247 2.511493 1.544543 2.458749 7 O 3.292627 3.316548 2.746490 2.356796 2.909396 8 C 4.777474 4.364261 3.894516 2.547393 2.913345 9 O 5.083116 5.248629 4.478338 3.175887 2.938014 10 O 7.192546 6.501816 6.250706 4.901511 5.192723 11 C 6.064008 5.263624 5.098621 3.908505 4.454120 12 C 6.455013 5.792762 5.627857 4.680147 5.192387 13 O 5.994549 5.318905 5.245953 4.607713 5.257347 14 O 7.647535 7.112504 6.874734 5.845847 6.171746 15 H 2.295367 0.976004 1.881017 3.221026 4.292772 16 H 3.139584 2.584849 2.140088 1.096297 2.011352 17 H 2.743258 3.905653 2.647607 1.920790 0.972576 18 H 3.848741 2.617445 2.756233 2.150963 3.364921 19 H 4.197376 3.969741 3.621420 3.212191 3.797453 20 H 4.988301 4.495411 4.049014 2.566077 2.860205 21 H 6.007344 6.101948 5.373775 3.990811 3.686501 22 H 7.269632 6.481490 6.274167 4.872915 5.180726 23 H 6.157897 4.960398 5.078836 4.041506 4.869989 24 H 7.956115 7.488166 7.263785 6.378495 6.710673 6 7 8 9 10 6 C 0.000000 7 O 1.411343 0.000000 8 C 1.551679 2.478447 0.000000 9 O 2.428404 2.710316 1.413751 0.000000 10 O 3.835734 4.603532 2.426693 2.858510 0.000000 11 C 2.621932 3.357408 1.549054 2.410418 1.421778 12 C 3.187406 3.289330 2.535324 2.862512 2.395170 13 O 3.077292 2.789152 3.031845 3.389247 3.549688 14 O 4.415387 4.438502 3.506465 3.467508 2.530726 15 H 3.775109 3.911455 5.267575 6.068557 7.426512 16 H 2.161974 3.301493 2.813867 3.689038 4.887284 17 H 2.553037 2.507750 3.065082 2.760512 5.356047 18 H 1.101780 2.080715 2.164473 3.331208 4.003030 19 H 1.936403 0.975161 2.648314 2.871205 4.352728 20 H 2.149149 3.345945 1.105604 2.080193 2.571149 21 H 3.258686 3.643073 1.925930 0.972490 2.395121 22 H 4.032049 5.027341 2.646526 3.277163 0.970510 23 H 2.800504 3.703826 2.184405 3.357884 2.092977 24 H 4.908941 4.671191 4.217115 4.074821 3.505268 11 12 13 14 15 11 C 0.000000 12 C 1.525826 0.000000 13 O 2.415599 1.218240 0.000000 14 O 2.404691 1.336033 2.243960 0.000000 15 H 6.151698 6.556157 5.957454 7.877249 0.000000 16 H 4.039939 5.087196 5.168081 6.237980 3.485225 17 H 4.558937 5.021894 4.975295 5.947399 4.494194 18 H 2.685815 3.270081 3.048404 4.584477 3.482504 19 H 3.070572 2.609154 1.900960 3.735616 4.538541 20 H 2.124731 3.447281 4.049747 4.311458 5.450479 21 H 2.469760 3.000304 3.803745 3.269723 6.957392 22 H 1.946352 3.227467 4.302393 3.487839 7.439671 23 H 1.101335 2.117509 2.702873 3.091091 5.841872 24 H 3.228088 1.862622 2.271627 0.977356 8.174854 16 17 18 19 20 16 H 0.000000 17 H 2.808672 0.000000 18 H 2.411826 3.573076 0.000000 19 H 4.047061 3.381807 2.314258 0.000000 20 H 2.414594 3.324117 2.603310 3.668611 0.000000 21 H 4.337648 3.596188 4.043616 3.684631 2.318792 22 H 4.647135 5.512528 4.132121 4.920061 2.371741 23 H 3.995429 5.096151 2.418749 3.425275 2.506958 24 H 6.879417 6.372026 5.065974 3.849323 5.122273 21 22 23 24 21 H 0.000000 22 H 2.825189 0.000000 23 H 3.509192 2.284971 0.000000 24 H 3.982505 4.460373 3.830057 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.878038 -0.291254 -0.680043 2 8 0 -3.114934 -1.096680 1.290165 3 6 0 -3.069645 -0.264759 0.213794 4 6 0 -1.874289 0.693125 0.308581 5 8 0 -1.947103 1.690798 -0.671876 6 6 0 -0.562569 -0.120204 0.249420 7 8 0 -0.651660 -0.902235 -0.922066 8 6 0 0.669512 0.822797 0.270188 9 8 0 0.940220 1.288317 -1.036984 10 8 0 2.948915 1.230721 0.995970 11 6 0 1.965040 0.213204 0.861434 12 6 0 2.518153 -0.883633 -0.043640 13 8 0 1.889452 -1.887329 -0.329015 14 8 0 3.758342 -0.655133 -0.484893 15 1 0 -3.879595 -1.685225 1.143567 16 1 0 -1.930088 1.200592 1.278751 17 1 0 -1.776594 1.256376 -1.525169 18 1 0 -0.523767 -0.754516 1.149455 19 1 0 0.141948 -1.468279 -0.948915 20 1 0 0.415236 1.664531 0.940402 21 1 0 1.723949 1.859417 -0.963826 22 1 0 2.655061 1.826706 1.703318 23 1 0 1.745640 -0.265745 1.828600 24 1 0 3.989438 -1.414665 -1.054920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3981041 0.3714949 0.3421175 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1011.2841632133 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.415757504 A.U. after 12 cycles Convg = 0.4667D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001382225 RMS 0.000295362 Step number 27 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 1.62D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00150 0.00266 0.00390 0.00549 0.00836 Eigenvalues --- 0.01083 0.01238 0.01413 0.01635 0.03294 Eigenvalues --- 0.03596 0.03786 0.03841 0.04374 0.04908 Eigenvalues --- 0.05145 0.05292 0.05424 0.05624 0.05724 Eigenvalues --- 0.06658 0.07607 0.07902 0.08355 0.08566 Eigenvalues --- 0.15481 0.15904 0.16041 0.16233 0.16768 Eigenvalues --- 0.16999 0.17327 0.17885 0.18738 0.19563 Eigenvalues --- 0.20030 0.21661 0.23007 0.24038 0.24917 Eigenvalues --- 0.26432 0.26783 0.28222 0.29802 0.30624 Eigenvalues --- 0.34086 0.34337 0.34550 0.34801 0.35844 Eigenvalues --- 0.37306 0.40509 0.41294 0.42307 0.43302 Eigenvalues --- 0.51299 0.51358 0.51437 0.51631 0.56560 Eigenvalues --- 0.62564 0.76878 0.78802 0.92385 0.93772 Eigenvalues --- 0.990951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.255 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.04134 0.19769 -0.29210 0.25665 -0.04931 DIIS coeff's: -0.09865 0.18250 -0.09959 -0.05733 -0.01196 DIIS coeff's: 0.09862 -0.28782 0.11995 Cosine: 0.656 > 0.500 Length: 3.271 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.04533030 RMS(Int)= 0.00161185 Iteration 2 RMS(Cart)= 0.00169962 RMS(Int)= 0.00004854 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00004852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004852 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27800 -0.00022 -0.00139 0.00017 -0.00122 2.27678 R2 2.57219 -0.00138 0.00171 -0.00094 0.00077 2.57296 R3 1.84438 -0.00015 0.00039 -0.00063 -0.00024 1.84414 R4 2.90022 -0.00025 0.00149 -0.00083 0.00066 2.90089 R5 2.64693 0.00026 -0.00012 0.00063 0.00051 2.64744 R6 2.91876 -0.00022 -0.00139 0.00012 -0.00127 2.91749 R7 2.07170 0.00025 -0.00034 -0.00073 -0.00107 2.07063 R8 1.83790 -0.00008 -0.00036 -0.00015 -0.00051 1.83739 R9 2.66705 -0.00044 -0.00289 -0.00019 -0.00308 2.66397 R10 2.93225 0.00028 0.00089 0.00139 0.00228 2.93453 R11 2.08206 -0.00008 0.00020 0.00017 0.00037 2.08243 R12 1.84279 -0.00031 0.00115 -0.00049 0.00067 1.84346 R13 2.67160 -0.00055 0.00229 -0.00068 0.00161 2.67321 R14 2.92729 0.00024 -0.00025 -0.00114 -0.00139 2.92590 R15 2.08929 0.00017 -0.00071 0.00022 -0.00049 2.08880 R16 1.83774 0.00032 0.00005 0.00013 0.00019 1.83793 R17 2.68677 0.00007 -0.00183 0.00093 -0.00090 2.68587 R18 1.83400 0.00001 -0.00013 -0.00009 -0.00022 1.83378 R19 2.88339 0.00011 -0.00037 0.00077 0.00040 2.88379 R20 2.08122 0.00004 0.00075 0.00027 0.00102 2.08224 R21 2.30214 0.00001 0.00093 -0.00008 0.00085 2.30299 R22 2.52474 -0.00008 -0.00114 -0.00021 -0.00135 2.52339 R23 1.84693 -0.00015 0.00067 -0.00063 0.00004 1.84697 A1 1.85027 -0.00006 -0.00176 0.00072 -0.00104 1.84923 A2 2.15389 -0.00038 -0.00075 -0.00022 -0.00090 2.15299 A3 2.19177 0.00035 0.00562 -0.00066 0.00502 2.19679 A4 1.93750 0.00003 -0.00508 0.00089 -0.00412 1.93338 A5 1.93996 0.00008 0.00461 -0.00081 0.00378 1.94373 A6 1.90756 -0.00023 -0.00112 0.00013 -0.00102 1.90654 A7 1.87960 -0.00005 -0.00056 0.00121 0.00068 1.88028 A8 1.97404 0.00007 -0.00083 -0.00127 -0.00211 1.97193 A9 1.86199 -0.00002 -0.00430 -0.00027 -0.00453 1.85746 A10 1.89745 0.00014 0.00214 0.00118 0.00331 1.90076 A11 1.86175 0.00045 0.00145 0.00061 0.00206 1.86381 A12 1.84415 -0.00055 -0.00788 -0.00192 -0.00973 1.83443 A13 1.93243 0.00071 -0.00355 0.00144 -0.00205 1.93038 A14 1.87736 -0.00018 0.00173 0.00033 0.00211 1.87947 A15 1.98011 0.00013 0.00554 0.00057 0.00586 1.98597 A16 1.94043 0.00021 0.00273 -0.00128 0.00133 1.94176 A17 1.88702 -0.00031 0.00134 0.00083 0.00209 1.88911 A18 1.86828 0.00023 -0.00088 0.00019 -0.00069 1.86759 A19 1.91748 0.00022 -0.00337 0.00095 -0.00233 1.91516 A20 2.01532 0.00057 0.00772 0.00010 0.00782 2.02314 A21 1.86312 -0.00025 -0.00101 0.00098 -0.00007 1.86305 A22 1.89900 -0.00058 -0.00384 -0.00083 -0.00459 1.89441 A23 1.93247 0.00027 0.00153 0.00040 0.00189 1.93436 A24 1.83442 -0.00023 -0.00084 -0.00166 -0.00256 1.83186 A25 1.85264 -0.00031 -0.00022 -0.00124 -0.00146 1.85118 A26 1.87436 0.00011 0.00062 0.00002 0.00063 1.87500 A27 1.91052 -0.00059 -0.00034 -0.00132 -0.00166 1.90886 A28 1.93870 0.00092 -0.00329 0.00242 -0.00086 1.93783 A29 1.91741 -0.00012 0.00163 -0.00089 0.00073 1.91814 A30 1.89624 -0.00010 0.00144 0.00143 0.00284 1.89908 A31 1.94549 0.00018 0.00055 -0.00086 -0.00034 1.94515 A32 1.85512 -0.00026 0.00003 -0.00068 -0.00065 1.85447 A33 2.14614 -0.00006 -0.00099 -0.00023 -0.00132 2.14483 A34 1.99266 0.00083 0.00301 0.00176 0.00467 1.99733 A35 2.14432 -0.00077 -0.00174 -0.00153 -0.00337 2.14095 A36 1.85376 -0.00038 -0.00249 0.00030 -0.00219 1.85157 D1 0.03420 0.00011 0.00141 0.00205 0.00347 0.03767 D2 -3.11398 0.00003 0.00008 0.00340 0.00347 -3.11051 D3 0.16534 0.00007 0.02701 -0.00003 0.02698 0.19233 D4 -2.02571 0.00009 0.02568 0.00208 0.02777 -1.99794 D5 2.19904 0.00007 0.02408 -0.00008 0.02400 2.22304 D6 -2.96949 0.00016 0.02843 -0.00141 0.02701 -2.94247 D7 1.12264 0.00017 0.02709 0.00070 0.02780 1.15044 D8 -0.93579 0.00016 0.02549 -0.00146 0.02403 -0.91176 D9 -1.22844 0.00007 -0.11536 0.00673 -0.10866 -1.33710 D10 0.92504 -0.00011 -0.11403 0.00534 -0.10870 0.81634 D11 3.01028 0.00010 -0.11473 0.00587 -0.10882 2.90146 D12 0.94070 -0.00004 0.00050 0.00508 0.00552 0.94622 D13 3.09143 0.00018 -0.00017 0.00539 0.00532 3.09675 D14 -1.13338 0.00010 0.00054 0.00740 0.00794 -1.12544 D15 -1.23054 -0.00002 -0.00397 0.00695 0.00289 -1.22765 D16 0.92019 0.00020 -0.00464 0.00726 0.00269 0.92288 D17 2.97856 0.00011 -0.00393 0.00927 0.00531 2.98388 D18 2.98791 -0.00014 0.00043 0.00728 0.00764 2.99555 D19 -1.14454 0.00008 -0.00024 0.00759 0.00744 -1.13711 D20 0.91383 -0.00001 0.00047 0.00959 0.01006 0.92389 D21 -3.07825 0.00027 -0.11027 0.00038 -0.10993 3.09501 D22 1.08475 -0.00031 -0.10391 -0.00044 -0.10422 0.98053 D23 -1.04655 -0.00016 -0.11124 -0.00098 -0.11230 -1.15886 D24 -1.46193 -0.00018 -0.02416 0.00106 -0.02309 -1.48502 D25 2.66604 -0.00001 -0.02229 0.00131 -0.02091 2.64514 D26 0.63434 0.00012 -0.02485 0.00265 -0.02216 0.61218 D27 0.60807 -0.00030 -0.03297 -0.00001 -0.03306 0.57501 D28 -1.54715 -0.00013 -0.03109 0.00025 -0.03088 -1.57802 D29 2.70434 -0.00000 -0.03365 0.00159 -0.03213 2.67221 D30 2.76879 -0.00018 -0.02507 -0.00065 -0.02572 2.74307 D31 0.61358 -0.00001 -0.02319 -0.00040 -0.02354 0.59004 D32 -1.41813 0.00013 -0.02575 0.00094 -0.02479 -1.44292 D33 -3.12739 -0.00012 -0.04832 0.00005 -0.04832 3.10747 D34 -0.90553 0.00034 -0.04359 0.00026 -0.04327 -0.94879 D35 1.10218 -0.00012 -0.04595 -0.00199 -0.04795 1.05423 D36 -2.99732 0.00033 0.02518 0.00194 0.02711 -2.97021 D37 1.19186 0.00025 0.02575 -0.00050 0.02521 1.21707 D38 -0.85564 0.00008 0.02668 -0.00058 0.02608 -0.82956 D39 1.12096 0.00008 0.02687 0.00127 0.02818 1.14914 D40 -0.97305 0.00001 0.02743 -0.00118 0.02628 -0.94676 D41 -3.02055 -0.00016 0.02837 -0.00125 0.02715 -2.99340 D42 -0.94944 0.00018 0.02749 0.00210 0.02959 -0.91985 D43 -3.04345 0.00010 0.02806 -0.00035 0.02769 -3.01576 D44 1.19223 -0.00007 0.02899 -0.00043 0.02856 1.22079 D45 1.21155 -0.00032 0.00213 0.00604 0.00818 1.21973 D46 -2.95181 0.00038 -0.00122 0.00909 0.00786 -2.94395 D47 -0.91332 0.00011 -0.00003 0.00863 0.00860 -0.90472 D48 -1.04563 -0.00012 0.07180 0.00902 0.08084 -0.96479 D49 2.10811 -0.00002 0.07272 0.00938 0.08208 2.19019 D50 3.13508 0.00011 0.07334 0.00824 0.08160 -3.06650 D51 0.00564 0.00021 0.07425 0.00859 0.08284 0.08848 D52 1.03950 0.00010 0.07197 0.00887 0.08085 1.12034 D53 -2.08995 0.00019 0.07288 0.00923 0.08209 -2.00786 D54 -3.12977 -0.00001 0.00030 -0.00218 -0.00193 -3.13170 D55 0.02395 0.00008 0.00109 -0.00184 -0.00070 0.02325 Item Value Threshold Converged? Maximum Force 0.001382 0.002500 YES RMS Force 0.000295 0.001667 YES Maximum Displacement 0.181956 0.010000 NO RMS Displacement 0.045293 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.260399 0.000000 3 C 1.204819 1.361551 0.000000 4 C 2.444449 2.385998 1.535083 0.000000 5 O 2.779418 3.601662 2.426176 1.400965 0.000000 6 C 3.437715 2.935128 2.510317 1.543871 2.456687 7 O 3.262599 3.335533 2.736399 2.346299 2.894409 8 C 4.773149 4.368791 3.893895 2.546025 2.910141 9 O 5.088545 5.261810 4.487334 3.186801 2.953369 10 O 7.183132 6.491692 6.240163 4.886333 5.177940 11 C 6.061331 5.271367 5.099891 3.905847 4.450361 12 C 6.475140 5.837016 5.655886 4.697067 5.204641 13 O 5.983265 5.375158 5.257239 4.600161 5.226268 14 O 7.709508 7.165247 6.931890 5.895218 6.237108 15 H 2.293549 0.975877 1.880570 3.218682 4.293816 16 H 3.147811 2.571643 2.140490 1.095733 2.007845 17 H 2.833104 3.951177 2.704889 1.922230 0.972307 18 H 3.834914 2.626625 2.752698 2.152110 3.365145 19 H 4.190729 4.051745 3.644647 3.204464 3.751380 20 H 4.979845 4.490088 4.041506 2.556450 2.840776 21 H 5.998929 6.103986 5.368343 3.981647 3.670299 22 H 7.249019 6.449793 6.249468 4.848212 5.160187 23 H 6.143946 4.955814 5.069724 4.032742 4.862176 24 H 8.019317 7.551384 7.324342 6.426472 6.771039 6 7 8 9 10 6 C 0.000000 7 O 1.409714 0.000000 8 C 1.552884 2.482883 0.000000 9 O 2.428113 2.703561 1.414601 0.000000 10 O 3.836786 4.630607 2.424283 2.867640 0.000000 11 C 2.628783 3.385159 1.548320 2.406530 1.421304 12 C 3.209383 3.344017 2.534139 2.841856 2.397398 13 O 3.071690 2.796308 2.996236 3.300132 3.550339 14 O 4.463898 4.536456 3.541869 3.521960 2.542566 15 H 3.780282 3.923368 5.269381 6.079100 7.416355 16 H 2.163422 3.294615 2.810821 3.699878 4.856639 17 H 2.508758 2.466193 2.981224 2.674214 5.262479 18 H 1.101974 2.080374 2.167235 3.328576 4.001672 19 H 1.934760 0.975515 2.608166 2.770232 4.346786 20 H 2.149957 3.342628 1.105345 2.082058 2.552666 21 H 3.258216 3.648511 1.925739 0.972588 2.421211 22 H 4.026360 5.043288 2.648287 3.299525 0.970394 23 H 2.800202 3.720812 2.184701 3.354564 2.092747 24 H 4.953225 4.767093 4.241362 4.106066 3.515526 11 12 13 14 15 11 C 0.000000 12 C 1.526038 0.000000 13 O 2.415321 1.218689 0.000000 14 O 2.407897 1.335318 2.241656 0.000000 15 H 6.157105 6.599023 6.011741 7.930816 0.000000 16 H 4.028978 5.094480 5.166501 6.263915 3.475887 17 H 4.480846 4.964173 4.877226 5.947236 4.555612 18 H 2.690831 3.288412 3.068430 4.604355 3.482743 19 H 3.075839 2.639317 1.906548 3.790173 4.619591 20 H 2.121921 3.443506 4.026893 4.331322 5.444058 21 H 2.482944 3.003509 3.746568 3.352051 6.958562 22 H 1.946281 3.228654 4.305240 3.492536 7.407663 23 H 1.101875 2.117586 2.730331 3.063130 5.833206 24 H 3.229209 1.860546 2.265727 0.977377 8.240151 16 17 18 19 20 16 H 0.000000 17 H 2.799695 0.000000 18 H 2.419548 3.541082 0.000000 19 H 4.048400 3.282245 2.354722 0.000000 20 H 2.405856 3.229373 2.616273 3.634842 0.000000 21 H 4.323326 3.483277 4.046613 3.610059 2.302209 22 H 4.605734 5.417497 4.123165 4.910953 2.359527 23 H 3.982257 5.024383 2.416947 3.451981 2.516627 24 H 6.905985 6.371648 5.085579 3.905531 5.134699 21 22 23 24 21 H 0.000000 22 H 2.860223 0.000000 23 H 3.523332 2.282174 0.000000 24 H 4.040321 4.465224 3.807848 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.880684 -0.325407 -0.666957 2 8 0 -3.130654 -1.049230 1.338770 3 6 0 -3.076965 -0.263033 0.228439 4 6 0 -1.877304 0.692387 0.295279 5 8 0 -1.950638 1.674320 -0.701282 6 6 0 -0.570332 -0.127468 0.238732 7 8 0 -0.682600 -0.918077 -0.923002 8 6 0 0.665236 0.813182 0.239232 9 8 0 0.944959 1.234847 -1.081771 10 8 0 2.925282 1.263242 0.992085 11 6 0 1.960442 0.228750 0.854192 12 6 0 2.540231 -0.869840 -0.032226 13 8 0 1.899160 -1.845708 -0.381381 14 8 0 3.815276 -0.682300 -0.381749 15 1 0 -3.894472 -1.642891 1.210385 16 1 0 -1.924080 1.220221 1.254358 17 1 0 -1.690461 1.247852 -1.535436 18 1 0 -0.527998 -0.752903 1.145034 19 1 0 0.150572 -1.418057 -1.009456 20 1 0 0.408600 1.675681 0.881123 21 1 0 1.702323 1.841475 -1.015970 22 1 0 2.616108 1.857342 1.694311 23 1 0 1.735201 -0.243987 1.823684 24 1 0 4.055540 -1.442105 -0.947641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4076819 0.3680939 0.3409558 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1010.7261893037 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.415651352 A.U. after 12 cycles Convg = 0.6795D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001314157 RMS 0.000395219 Step number 28 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.60D-01 RLast= 3.69D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00130 0.00275 0.00412 0.00486 0.00840 Eigenvalues --- 0.01062 0.01224 0.01350 0.01700 0.03283 Eigenvalues --- 0.03572 0.03797 0.03858 0.04344 0.04934 Eigenvalues --- 0.05150 0.05255 0.05430 0.05654 0.05768 Eigenvalues --- 0.06654 0.07606 0.07904 0.08340 0.08531 Eigenvalues --- 0.15546 0.15912 0.16025 0.16228 0.16746 Eigenvalues --- 0.17011 0.17328 0.18029 0.18686 0.19528 Eigenvalues --- 0.19894 0.21598 0.23267 0.23485 0.24889 Eigenvalues --- 0.26406 0.26897 0.28209 0.29751 0.30322 Eigenvalues --- 0.34085 0.34340 0.34560 0.34765 0.35695 Eigenvalues --- 0.37927 0.40533 0.41348 0.42231 0.43063 Eigenvalues --- 0.51138 0.51336 0.51400 0.51616 0.56870 Eigenvalues --- 0.62227 0.76873 0.78725 0.92415 0.93920 Eigenvalues --- 0.990391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.299 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.14978 0.62811 -1.28219 0.48761 -0.09919 DIIS coeff's: 0.09840 0.03365 -0.01761 0.06230 -0.01624 DIIS coeff's: 0.00685 -0.05147 Cosine: 0.972 > 0.500 Length: 1.055 GDIIS step was calculated using 12 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.02837425 RMS(Int)= 0.00091761 Iteration 2 RMS(Cart)= 0.00085464 RMS(Int)= 0.00001597 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00001596 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27678 0.00015 0.00113 0.00000 0.00113 2.27791 R2 2.57296 -0.00084 -0.00125 -0.00074 -0.00199 2.57097 R3 1.84414 -0.00005 -0.00010 0.00004 -0.00006 1.84408 R4 2.90089 -0.00031 -0.00193 -0.00004 -0.00197 2.89891 R5 2.64744 0.00038 -0.00023 -0.00022 -0.00046 2.64698 R6 2.91749 0.00010 0.00107 -0.00066 0.00041 2.91790 R7 2.07063 0.00074 0.00133 0.00003 0.00136 2.07200 R8 1.83739 0.00037 0.00082 -0.00031 0.00051 1.83791 R9 2.66397 0.00051 0.00348 -0.00060 0.00289 2.66686 R10 2.93453 -0.00071 -0.00157 0.00042 -0.00114 2.93338 R11 2.08243 -0.00003 -0.00119 0.00017 -0.00102 2.08141 R12 1.84346 -0.00022 -0.00146 -0.00002 -0.00148 1.84197 R13 2.67321 0.00031 -0.00111 -0.00052 -0.00163 2.67158 R14 2.92590 0.00027 -0.00106 0.00080 -0.00025 2.92565 R15 2.08880 -0.00015 0.00031 0.00013 0.00044 2.08924 R16 1.83793 0.00009 0.00005 0.00024 0.00029 1.83822 R17 2.68587 0.00024 0.00110 0.00050 0.00160 2.68747 R18 1.83378 -0.00000 0.00015 -0.00014 0.00001 1.83379 R19 2.88379 -0.00014 0.00237 -0.00087 0.00151 2.88530 R20 2.08224 0.00004 -0.00018 0.00012 -0.00006 2.08218 R21 2.30299 -0.00071 -0.00131 0.00017 -0.00115 2.30184 R22 2.52339 0.00057 0.00058 0.00039 0.00097 2.52436 R23 1.84697 -0.00013 -0.00041 0.00011 -0.00030 1.84667 A1 1.84923 0.00003 0.00076 0.00010 0.00085 1.85008 A2 2.15299 -0.00018 -0.00011 -0.00029 -0.00043 2.15256 A3 2.19679 0.00018 -0.00366 0.00029 -0.00340 2.19340 A4 1.93338 -0.00001 0.00387 -0.00000 0.00384 1.93722 A5 1.94373 -0.00023 -0.00404 0.00112 -0.00293 1.94081 A6 1.90654 0.00084 0.00021 -0.00050 -0.00032 1.90622 A7 1.88028 -0.00045 0.00008 -0.00008 -0.00000 1.88028 A8 1.97193 -0.00081 -0.00070 0.00005 -0.00069 1.97124 A9 1.85746 0.00090 0.00626 -0.00076 0.00551 1.86297 A10 1.90076 -0.00025 -0.00152 0.00014 -0.00140 1.89936 A11 1.86381 -0.00022 -0.00224 0.00023 -0.00202 1.86179 A12 1.83443 0.00131 0.00589 -0.00012 0.00580 1.84023 A13 1.93038 -0.00021 0.00309 0.00160 0.00471 1.93509 A14 1.87947 -0.00027 0.00045 -0.00207 -0.00161 1.87786 A15 1.98597 -0.00110 -0.00678 0.00130 -0.00553 1.98044 A16 1.94176 0.00001 -0.00120 -0.00026 -0.00147 1.94029 A17 1.88911 0.00029 -0.00089 -0.00059 -0.00151 1.88760 A18 1.86759 0.00040 -0.00031 0.00061 0.00029 1.86789 A19 1.91516 -0.00005 0.00104 0.00217 0.00322 1.91838 A20 2.02314 -0.00069 -0.00594 0.00036 -0.00558 2.01755 A21 1.86305 0.00012 0.00115 -0.00051 0.00060 1.86365 A22 1.89441 0.00073 0.00342 -0.00015 0.00330 1.89772 A23 1.93436 -0.00033 -0.00133 0.00017 -0.00116 1.93320 A24 1.83186 0.00021 0.00158 -0.00224 -0.00066 1.83120 A25 1.85118 0.00034 -0.00121 0.00087 -0.00034 1.85084 A26 1.87500 0.00021 0.00014 0.00027 0.00041 1.87541 A27 1.90886 0.00007 -0.00044 -0.00054 -0.00098 1.90788 A28 1.93783 0.00067 0.00690 0.00156 0.00846 1.94629 A29 1.91814 -0.00015 -0.00119 0.00044 -0.00075 1.91739 A30 1.89908 -0.00060 -0.00216 -0.00114 -0.00332 1.89576 A31 1.94515 0.00011 -0.00145 0.00059 -0.00087 1.94428 A32 1.85447 -0.00010 -0.00156 -0.00089 -0.00246 1.85201 A33 2.14483 0.00040 0.00279 0.00014 0.00288 2.14771 A34 1.99733 -0.00057 -0.00414 0.00021 -0.00397 1.99336 A35 2.14095 0.00016 0.00135 -0.00039 0.00093 2.14187 A36 1.85157 -0.00015 0.00050 -0.00053 -0.00003 1.85154 D1 0.03767 0.00009 -0.00555 0.00153 -0.00405 0.03362 D2 -3.11051 -0.00001 -0.00299 0.00054 -0.00241 -3.11292 D3 0.19233 -0.00052 -0.01307 0.00639 -0.00668 0.18565 D4 -1.99794 0.00008 -0.00938 0.00590 -0.00350 -2.00144 D5 2.22304 0.00017 -0.00768 0.00605 -0.00165 2.22139 D6 -2.94247 -0.00042 -0.01583 0.00742 -0.00839 -2.95086 D7 1.15044 0.00018 -0.01214 0.00693 -0.00521 1.14524 D8 -0.91176 0.00027 -0.01045 0.00708 -0.00336 -0.91512 D9 -1.33710 0.00031 0.09521 0.00992 0.10512 -1.23198 D10 0.81634 0.00063 0.09180 0.01015 0.10195 0.91829 D11 2.90146 0.00044 0.09356 0.00986 0.10343 3.00489 D12 0.94622 0.00049 0.00917 0.00225 0.01140 0.95762 D13 3.09675 -0.00014 0.00638 0.00466 0.01106 3.10780 D14 -1.12544 -0.00007 0.00731 0.00361 0.01092 -1.11452 D15 -1.22765 0.00074 0.01482 0.00113 0.01594 -1.21171 D16 0.92288 0.00010 0.01203 0.00354 0.01559 0.93847 D17 2.98388 0.00018 0.01296 0.00249 0.01545 2.99933 D18 2.99555 0.00028 0.00848 0.00195 0.01042 3.00598 D19 -1.13711 -0.00035 0.00569 0.00436 0.01008 -1.12703 D20 0.92389 -0.00027 0.00662 0.00331 0.00994 0.93383 D21 3.09501 0.00031 0.06951 0.00073 0.07024 -3.11794 D22 0.98053 0.00032 0.06561 -0.00193 0.06371 1.04423 D23 -1.15886 0.00074 0.07283 -0.00191 0.07090 -1.08796 D24 -1.48502 0.00005 0.00544 0.00004 0.00548 -1.47953 D25 2.64514 -0.00037 0.00440 -0.00180 0.00262 2.64775 D26 0.61218 -0.00031 0.00507 0.00115 0.00624 0.61842 D27 0.57501 0.00085 0.01068 0.00187 0.01252 0.58753 D28 -1.57802 0.00044 0.00964 0.00003 0.00965 -1.56837 D29 2.67221 0.00049 0.01030 0.00298 0.01328 2.68548 D30 2.74307 0.00032 0.00367 0.00199 0.00565 2.74872 D31 0.59004 -0.00010 0.00263 0.00015 0.00279 0.59282 D32 -1.44292 -0.00004 0.00330 0.00310 0.00641 -1.43651 D33 3.10747 0.00019 0.03205 0.00041 0.03244 3.13991 D34 -0.94879 -0.00021 0.02765 0.00228 0.02995 -0.91885 D35 1.05423 0.00028 0.03081 -0.00040 0.03041 1.08464 D36 -2.97021 -0.00012 -0.02562 -0.00043 -0.02606 -2.99627 D37 1.21707 0.00016 -0.02698 0.00036 -0.02663 1.19043 D38 -0.82956 -0.00003 -0.02850 0.00024 -0.02828 -0.85784 D39 1.14914 -0.00013 -0.02548 -0.00346 -0.02893 1.12021 D40 -0.94676 0.00015 -0.02684 -0.00267 -0.02951 -0.97627 D41 -2.99340 -0.00004 -0.02836 -0.00279 -0.03115 -3.02455 D42 -0.91985 -0.00021 -0.02646 -0.00240 -0.02884 -0.94869 D43 -3.01576 0.00007 -0.02781 -0.00161 -0.02941 -3.04517 D44 1.22079 -0.00012 -0.02934 -0.00174 -0.03106 1.18974 D45 1.21973 -0.00008 0.00654 0.00561 0.01216 1.23189 D46 -2.94395 0.00042 0.01339 0.00648 0.01986 -2.92409 D47 -0.90472 -0.00001 0.00931 0.00503 0.01434 -0.89038 D48 -0.96479 -0.00011 -0.02019 0.01039 -0.00981 -0.97460 D49 2.19019 0.00028 -0.01445 0.01444 -0.00002 2.19017 D50 -3.06650 -0.00023 -0.02253 0.01083 -0.01169 -3.07820 D51 0.08848 0.00016 -0.01679 0.01488 -0.00190 0.08657 D52 1.12034 0.00002 -0.01876 0.01124 -0.00753 1.11282 D53 -2.00786 0.00041 -0.01302 0.01529 0.00226 -2.00560 D54 -3.13170 -0.00024 -0.00497 -0.00263 -0.00760 -3.13930 D55 0.02325 0.00014 0.00074 0.00140 0.00214 0.02538 Item Value Threshold Converged? Maximum Force 0.001314 0.002500 YES RMS Force 0.000395 0.001667 YES Maximum Displacement 0.174127 0.010000 NO RMS Displacement 0.028323 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.259713 0.000000 3 C 1.205418 1.360498 0.000000 4 C 2.441921 2.387411 1.534039 0.000000 5 O 2.770836 3.600976 2.422683 1.400723 0.000000 6 C 3.437036 2.934237 2.509360 1.544086 2.456114 7 O 3.275936 3.347336 2.749549 2.352843 2.891563 8 C 4.776904 4.366163 3.895193 2.549846 2.922756 9 O 5.100231 5.265180 4.494851 3.189935 2.962059 10 O 7.187142 6.491395 6.243658 4.897150 5.199792 11 C 6.056626 5.258108 5.092775 3.906229 4.461659 12 C 6.460656 5.804800 5.637113 4.691162 5.214347 13 O 5.969119 5.333642 5.236088 4.594947 5.238881 14 O 7.696023 7.134447 6.914667 5.891126 6.249762 15 H 2.293155 0.975846 1.880215 3.219549 4.291054 16 H 3.146113 2.575751 2.140104 1.096453 2.012206 17 H 2.744264 3.909831 2.649683 1.920844 0.972578 18 H 3.827449 2.618761 2.744851 2.150695 3.364311 19 H 4.187177 4.022693 3.634583 3.209291 3.770591 20 H 4.987150 4.487443 4.045058 2.564648 2.866381 21 H 6.020585 6.110329 5.383741 3.996968 3.702980 22 H 7.269854 6.467354 6.269755 4.874364 5.197046 23 H 6.141782 4.945482 5.064679 4.033694 4.871269 24 H 8.006068 7.515211 7.306019 6.423452 6.787016 6 7 8 9 10 6 C 0.000000 7 O 1.411241 0.000000 8 C 1.552279 2.479146 0.000000 9 O 2.429657 2.704992 1.413738 0.000000 10 O 3.835485 4.611894 2.424002 2.853450 0.000000 11 C 2.623553 3.370873 1.548186 2.408582 1.422148 12 C 3.197279 3.319701 2.542027 2.871283 2.395886 13 O 3.064708 2.786030 3.012897 3.350899 3.549998 14 O 4.450877 4.506351 3.546648 3.544720 2.534450 15 H 3.780741 3.938135 5.268217 6.085558 7.415286 16 H 2.163103 3.300617 2.809865 3.694926 4.871315 17 H 2.547009 2.482762 3.074894 2.787615 5.367890 18 H 1.101436 2.080259 2.165177 3.329037 4.002260 19 H 1.935735 0.974731 2.630700 2.825335 4.347135 20 H 2.150058 3.343413 1.105577 2.080672 2.564407 21 H 3.259249 3.642962 1.924859 0.972742 2.392159 22 H 4.038270 5.039920 2.654054 3.286271 0.970399 23 H 2.803615 3.722922 2.184008 3.357102 2.092849 24 H 4.941963 4.740124 4.251314 4.143032 3.507821 11 12 13 14 15 11 C 0.000000 12 C 1.526835 0.000000 13 O 2.417389 1.218080 0.000000 14 O 2.405940 1.335834 2.242153 0.000000 15 H 6.144233 6.565943 5.969009 7.898189 0.000000 16 H 4.028210 5.087213 5.156369 6.260031 3.478763 17 H 4.569705 5.049090 4.952538 6.041494 4.498341 18 H 2.682631 3.262817 3.036663 4.580376 3.475987 19 H 3.075927 2.628057 1.898252 3.778637 4.589747 20 H 2.121454 3.450395 4.036252 4.340415 5.442463 21 H 2.472201 3.017246 3.778673 3.360374 6.967296 22 H 1.947305 3.226347 4.305000 3.481634 7.424649 23 H 1.101844 2.116379 2.728052 3.059072 5.824144 24 H 3.228157 1.860852 2.266772 0.977216 8.201298 16 17 18 19 20 16 H 0.000000 17 H 2.809112 0.000000 18 H 2.420697 3.565364 0.000000 19 H 4.049250 3.343506 2.328310 0.000000 20 H 2.406515 3.330212 2.612194 3.654379 0.000000 21 H 4.332506 3.619205 4.042561 3.649187 2.311561 22 H 4.636009 5.533257 4.138118 4.920931 2.376804 23 H 3.978075 5.100722 2.419501 3.453303 2.502636 24 H 6.901820 6.465154 5.058321 3.894499 5.147188 21 22 23 24 21 H 0.000000 22 H 2.833637 0.000000 23 H 3.510284 2.277848 0.000000 24 H 4.062478 4.454483 3.803020 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.879067 -0.324938 -0.660155 2 8 0 -3.109918 -1.086234 1.323564 3 6 0 -3.069865 -0.275295 0.231900 4 6 0 -1.879244 0.689099 0.307016 5 8 0 -1.969090 1.682362 -0.676540 6 6 0 -0.565421 -0.118339 0.228822 7 8 0 -0.664370 -0.883259 -0.953002 8 6 0 0.666347 0.825983 0.252756 9 8 0 0.942592 1.290339 -1.053659 10 8 0 2.938738 1.245559 0.984863 11 6 0 1.960779 0.221913 0.849766 12 6 0 2.528046 -0.879524 -0.042573 13 8 0 1.883973 -1.855220 -0.384490 14 8 0 3.803419 -0.696400 -0.395194 15 1 0 -3.871362 -1.681461 1.188722 16 1 0 -1.923631 1.199589 1.276365 17 1 0 -1.803699 1.245904 -1.529803 18 1 0 -0.518942 -0.765558 1.118827 19 1 0 0.146771 -1.420310 -1.014047 20 1 0 0.410127 1.667883 0.921977 21 1 0 1.717004 1.873517 -0.973570 22 1 0 2.649309 1.831776 1.701979 23 1 0 1.739676 -0.253284 1.818973 24 1 0 4.040686 -1.458751 -0.958646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3989348 0.3694346 0.3409322 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1010.4928676212 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.415826057 A.U. after 12 cycles Convg = 0.6472D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000656002 RMS 0.000168970 Step number 29 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 2.45D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00109 0.00291 0.00397 0.00456 0.00814 Eigenvalues --- 0.00995 0.01209 0.01324 0.01663 0.03263 Eigenvalues --- 0.03552 0.03802 0.03900 0.04366 0.04950 Eigenvalues --- 0.05080 0.05241 0.05514 0.05604 0.05708 Eigenvalues --- 0.06649 0.07582 0.07914 0.08383 0.08501 Eigenvalues --- 0.15514 0.15917 0.15993 0.16223 0.16855 Eigenvalues --- 0.17107 0.17330 0.17977 0.18623 0.19275 Eigenvalues --- 0.20406 0.21344 0.23113 0.23564 0.24916 Eigenvalues --- 0.26393 0.26860 0.28337 0.29838 0.30005 Eigenvalues --- 0.34095 0.34352 0.34532 0.34900 0.35419 Eigenvalues --- 0.38419 0.40569 0.41356 0.42095 0.43984 Eigenvalues --- 0.51245 0.51359 0.51470 0.52376 0.57355 Eigenvalues --- 0.60694 0.76872 0.78577 0.90586 0.94068 Eigenvalues --- 0.993011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.445 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.49644 -0.14560 -0.34225 -0.10452 0.05451 DIIS coeff's: -0.05415 0.12051 0.03379 -0.04617 -0.00121 DIIS coeff's: 0.01889 -0.03025 Cosine: 0.827 > 0.500 Length: 1.486 GDIIS step was calculated using 12 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.02111919 RMS(Int)= 0.00029566 Iteration 2 RMS(Cart)= 0.00039931 RMS(Int)= 0.00000963 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000963 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27791 0.00003 -0.00033 0.00030 -0.00004 2.27787 R2 2.57097 -0.00066 0.00010 -0.00050 -0.00040 2.57057 R3 1.84408 0.00002 0.00019 -0.00020 -0.00001 1.84407 R4 2.89891 -0.00001 0.00014 -0.00002 0.00012 2.89903 R5 2.64698 0.00009 0.00012 -0.00007 0.00005 2.64703 R6 2.91790 -0.00011 -0.00065 -0.00024 -0.00089 2.91701 R7 2.07200 0.00009 0.00034 -0.00023 0.00011 2.07211 R8 1.83791 0.00003 -0.00016 0.00023 0.00007 1.83797 R9 2.66686 -0.00061 -0.00107 -0.00107 -0.00214 2.66472 R10 2.93338 -0.00010 -0.00002 -0.00068 -0.00070 2.93268 R11 2.08141 0.00027 -0.00001 0.00095 0.00095 2.08236 R12 1.84197 0.00022 -0.00018 0.00084 0.00066 1.84264 R13 2.67158 -0.00043 0.00035 -0.00101 -0.00066 2.67092 R14 2.92565 0.00036 -0.00050 0.00058 0.00008 2.92573 R15 2.08924 0.00008 0.00005 0.00004 0.00009 2.08933 R16 1.83822 0.00005 0.00024 -0.00017 0.00007 1.83828 R17 2.68747 0.00003 0.00018 0.00029 0.00047 2.68794 R18 1.83379 -0.00000 -0.00015 -0.00001 -0.00016 1.83362 R19 2.88530 -0.00017 0.00048 -0.00031 0.00017 2.88547 R20 2.08218 0.00000 0.00049 0.00001 0.00050 2.08268 R21 2.30184 0.00019 -0.00001 0.00023 0.00021 2.30205 R22 2.52436 0.00030 -0.00001 0.00045 0.00044 2.52480 R23 1.84667 0.00003 0.00026 -0.00018 0.00008 1.84675 A1 1.85008 -0.00002 -0.00051 0.00047 -0.00004 1.85004 A2 2.15256 -0.00002 -0.00086 0.00048 -0.00039 2.15217 A3 2.19340 0.00006 0.00191 -0.00087 0.00102 2.19442 A4 1.93722 -0.00004 -0.00101 0.00039 -0.00063 1.93659 A5 1.94081 -0.00004 0.00030 -0.00021 0.00011 1.94091 A6 1.90622 0.00013 0.00046 -0.00021 0.00026 1.90648 A7 1.88028 -0.00010 -0.00112 -0.00014 -0.00127 1.87901 A8 1.97124 -0.00013 -0.00188 -0.00017 -0.00207 1.96917 A9 1.86297 0.00013 0.00101 0.00062 0.00163 1.86460 A10 1.89936 0.00001 0.00128 0.00014 0.00142 1.90078 A11 1.86179 -0.00010 -0.00034 -0.00146 -0.00180 1.85999 A12 1.84023 -0.00007 -0.00136 -0.00068 -0.00203 1.83820 A13 1.93509 -0.00000 0.00102 -0.00005 0.00098 1.93607 A14 1.87786 -0.00002 0.00001 -0.00021 -0.00019 1.87768 A15 1.98044 0.00012 0.00032 0.00025 0.00053 1.98097 A16 1.94029 0.00006 0.00084 0.00136 0.00219 1.94248 A17 1.88760 -0.00010 -0.00078 -0.00067 -0.00146 1.88614 A18 1.86789 -0.00010 0.00031 -0.00131 -0.00101 1.86688 A19 1.91838 0.00002 0.00001 0.00070 0.00073 1.91910 A20 2.01755 0.00044 0.00240 0.00011 0.00252 2.02007 A21 1.86365 -0.00024 -0.00042 -0.00085 -0.00128 1.86237 A22 1.89772 -0.00024 -0.00103 0.00037 -0.00065 1.89707 A23 1.93320 0.00012 0.00103 -0.00065 0.00037 1.93357 A24 1.83120 -0.00010 -0.00201 0.00021 -0.00181 1.82938 A25 1.85084 -0.00015 -0.00061 -0.00060 -0.00121 1.84963 A26 1.87541 0.00008 0.00072 0.00031 0.00103 1.87644 A27 1.90788 -0.00025 -0.00178 0.00006 -0.00172 1.90616 A28 1.94629 0.00058 0.00370 0.00040 0.00411 1.95040 A29 1.91739 -0.00010 0.00081 -0.00037 0.00043 1.91782 A30 1.89576 -0.00022 -0.00112 0.00048 -0.00064 1.89513 A31 1.94428 0.00008 -0.00019 -0.00104 -0.00123 1.94304 A32 1.85201 -0.00007 -0.00136 0.00048 -0.00088 1.85113 A33 2.14771 0.00021 0.00058 0.00108 0.00166 2.14937 A34 1.99336 0.00027 0.00067 0.00013 0.00080 1.99416 A35 2.14187 -0.00048 -0.00140 -0.00125 -0.00264 2.13923 A36 1.85154 -0.00009 -0.00176 0.00060 -0.00116 1.85038 D1 0.03362 0.00012 0.00062 0.00169 0.00229 0.03590 D2 -3.11292 0.00007 -0.00023 0.00261 0.00240 -3.11052 D3 0.18565 -0.00007 0.00090 0.00215 0.00305 0.18870 D4 -2.00144 0.00003 0.00280 0.00266 0.00544 -1.99600 D5 2.22139 -0.00000 0.00163 0.00269 0.00432 2.22571 D6 -2.95086 -0.00002 0.00172 0.00120 0.00293 -2.94793 D7 1.14524 0.00008 0.00362 0.00172 0.00532 1.15056 D8 -0.91512 0.00005 0.00244 0.00174 0.00420 -0.91091 D9 -1.23198 -0.00001 -0.00800 0.00024 -0.00776 -1.23974 D10 0.91829 0.00004 -0.00854 -0.00031 -0.00886 0.90943 D11 3.00489 0.00007 -0.00743 0.00016 -0.00726 2.99764 D12 0.95762 -0.00001 0.00993 0.00153 0.01144 0.96906 D13 3.10780 0.00009 0.00999 0.00138 0.01137 3.11917 D14 -1.11452 -0.00003 0.00964 0.00041 0.01004 -1.10449 D15 -1.21171 0.00004 0.01050 0.00208 0.01258 -1.19913 D16 0.93847 0.00014 0.01056 0.00192 0.01250 0.95097 D17 2.99933 0.00001 0.01022 0.00095 0.01117 3.01050 D18 3.00598 -0.00005 0.00956 0.00132 0.01088 3.01685 D19 -1.12703 0.00005 0.00962 0.00117 0.01080 -1.11623 D20 0.93383 -0.00008 0.00927 0.00020 0.00947 0.94330 D21 -3.11794 0.00008 -0.02171 -0.00110 -0.02281 -3.14075 D22 1.04423 0.00006 -0.02225 -0.00072 -0.02296 1.02127 D23 -1.08796 0.00005 -0.02203 -0.00105 -0.02309 -1.11105 D24 -1.47953 -0.00001 -0.00594 0.00195 -0.00398 -1.48352 D25 2.64775 -0.00003 -0.00642 0.00080 -0.00561 2.64215 D26 0.61842 0.00000 -0.00497 0.00106 -0.00390 0.61452 D27 0.58753 -0.00002 -0.00674 0.00122 -0.00554 0.58199 D28 -1.56837 -0.00004 -0.00722 0.00007 -0.00716 -1.57553 D29 2.68548 -0.00001 -0.00577 0.00033 -0.00545 2.68003 D30 2.74872 0.00007 -0.00608 0.00264 -0.00343 2.74528 D31 0.59282 0.00005 -0.00656 0.00149 -0.00506 0.58776 D32 -1.43651 0.00008 -0.00511 0.00175 -0.00335 -1.43986 D33 3.13991 -0.00016 -0.01571 0.00280 -0.01292 3.12699 D34 -0.91885 0.00025 -0.01336 0.00370 -0.00966 -0.92851 D35 1.08464 0.00005 -0.01581 0.00380 -0.01201 1.07263 D36 -2.99627 0.00019 0.00897 0.00100 0.00996 -2.98631 D37 1.19043 0.00027 0.00918 0.00011 0.00929 1.19972 D38 -0.85784 0.00006 0.00809 -0.00049 0.00759 -0.85025 D39 1.12021 0.00004 0.00798 -0.00031 0.00767 1.12788 D40 -0.97627 0.00011 0.00818 -0.00120 0.00700 -0.96927 D41 -3.02455 -0.00009 0.00710 -0.00180 0.00530 -3.01925 D42 -0.94869 0.00008 0.00837 0.00016 0.00852 -0.94017 D43 -3.04517 0.00015 0.00857 -0.00073 0.00785 -3.03733 D44 1.18974 -0.00005 0.00749 -0.00134 0.00615 1.19588 D45 1.23189 -0.00019 0.00921 0.00198 0.01119 1.24308 D46 -2.92409 0.00023 0.01197 0.00281 0.01477 -2.90932 D47 -0.89038 0.00005 0.00953 0.00309 0.01261 -0.87777 D48 -0.97460 -0.00007 0.03265 0.00453 0.03718 -0.93742 D49 2.19017 -0.00001 0.03786 0.00657 0.04444 2.23462 D50 -3.07820 0.00002 0.03328 0.00390 0.03717 -3.04103 D51 0.08657 0.00008 0.03849 0.00594 0.04443 0.13101 D52 1.11282 0.00008 0.03485 0.00460 0.03944 1.15226 D53 -2.00560 0.00014 0.04006 0.00664 0.04671 -1.95889 D54 -3.13930 -0.00001 -0.00358 -0.00164 -0.00519 3.13869 D55 0.02538 0.00004 0.00162 0.00036 0.00196 0.02734 Item Value Threshold Converged? Maximum Force 0.000656 0.002500 YES RMS Force 0.000169 0.001667 YES Maximum Displacement 0.099607 0.010000 NO RMS Displacement 0.021051 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.259271 0.000000 3 C 1.205399 1.360286 0.000000 4 C 2.442593 2.386778 1.534103 0.000000 5 O 2.772366 3.600303 2.422844 1.400748 0.000000 6 C 3.435349 2.936627 2.509258 1.543616 2.454055 7 O 3.275083 3.360639 2.753437 2.349773 2.879353 8 C 4.779383 4.363355 3.895460 2.550011 2.927533 9 O 5.111825 5.269757 4.502362 3.193049 2.968780 10 O 7.186527 6.479581 6.238525 4.892450 5.203043 11 C 6.057260 5.253434 5.091624 3.906183 4.466272 12 C 6.475758 5.819655 5.651465 4.701878 5.224572 13 O 5.975411 5.361177 5.248943 4.599494 5.230237 14 O 7.732334 7.151395 6.942804 5.917207 6.287508 15 H 2.292538 0.975840 1.879996 3.219051 4.290850 16 H 3.146896 2.572170 2.139255 1.096513 2.013461 17 H 2.749957 3.911271 2.652223 1.919666 0.972613 18 H 3.819752 2.615975 2.739816 2.150508 3.363808 19 H 4.190814 4.047684 3.644314 3.206813 3.753373 20 H 4.987031 4.477632 4.041226 2.562613 2.873054 21 H 6.028564 6.109495 5.386493 3.994776 3.704788 22 H 7.268241 6.448410 6.262232 4.871120 5.207118 23 H 6.135476 4.934156 5.057914 4.032137 4.875211 24 H 8.046289 7.539383 7.338483 6.450920 6.823112 6 7 8 9 10 6 C 0.000000 7 O 1.410108 0.000000 8 C 1.551906 2.478332 0.000000 9 O 2.429684 2.703578 1.413391 0.000000 10 O 3.834876 4.617528 2.422761 2.855338 0.000000 11 C 2.625349 3.376308 1.548228 2.407784 1.422396 12 C 3.209498 3.339761 2.545684 2.871333 2.395612 13 O 3.070555 2.790226 3.004499 3.323419 3.549293 14 O 4.475407 4.548653 3.567930 3.583408 2.537999 15 H 3.781558 3.950504 5.265397 6.091531 7.403770 16 H 2.163788 3.299256 2.806287 3.692245 4.858356 17 H 2.539361 2.463178 3.076045 2.794094 5.371091 18 H 1.101936 2.081187 2.164120 3.328042 3.999194 19 H 1.934309 0.975082 2.619339 2.803213 4.345540 20 H 2.148785 3.340748 1.105624 2.080664 2.557198 21 H 3.258564 3.644271 1.923748 0.972777 2.397065 22 H 4.038426 5.045320 2.658667 3.297660 0.970312 23 H 2.803782 3.725655 2.184557 3.356591 2.092410 24 H 4.966893 4.784443 4.269327 4.174987 3.510382 11 12 13 14 15 11 C 0.000000 12 C 1.526925 0.000000 13 O 2.418638 1.218194 0.000000 14 O 2.406829 1.336067 2.240843 0.000000 15 H 6.138757 6.580576 5.995972 7.916058 0.000000 16 H 4.024349 5.093678 5.164687 6.273802 3.476219 17 H 4.570501 5.055393 4.932688 6.082602 4.500833 18 H 2.682437 3.273027 3.055223 4.589277 3.469874 19 H 3.075352 2.642234 1.900040 3.811106 4.615239 20 H 2.120108 3.451609 4.031951 4.353343 5.433173 21 H 2.474491 3.020393 3.756826 3.404694 6.968434 22 H 1.948156 3.225182 4.306314 3.478552 7.405510 23 H 1.102107 2.115973 2.742969 3.041351 5.810449 24 H 3.228323 1.860303 2.263362 0.977257 8.227104 16 17 18 19 20 16 H 0.000000 17 H 2.808870 0.000000 18 H 2.425055 3.557895 0.000000 19 H 4.049352 3.316268 2.337186 0.000000 20 H 2.399173 3.334033 2.611481 3.644290 0.000000 21 H 4.322134 3.623457 4.041603 3.633172 2.306207 22 H 4.623408 5.543557 4.132815 4.919734 2.376884 23 H 3.975796 5.098933 2.417258 3.456723 2.504149 24 H 6.917917 6.504218 5.069365 3.930231 5.158315 21 22 23 24 21 H 0.000000 22 H 2.848017 0.000000 23 H 3.512764 2.273878 0.000000 24 H 4.098687 4.451572 3.788312 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.886539 -0.341102 -0.644829 2 8 0 -3.108087 -1.074312 1.345327 3 6 0 -3.073365 -0.278383 0.242753 4 6 0 -1.882811 0.687394 0.300437 5 8 0 -1.978744 1.669861 -0.693369 6 6 0 -0.569253 -0.119365 0.220082 7 8 0 -0.671976 -0.881815 -0.961664 8 6 0 0.662894 0.823879 0.242854 9 8 0 0.941592 1.285050 -1.063791 10 8 0 2.927863 1.254647 0.987246 11 6 0 1.957540 0.224490 0.844214 12 6 0 2.539467 -0.872058 -0.044855 13 8 0 1.895240 -1.833753 -0.424472 14 8 0 3.831222 -0.708186 -0.344169 15 1 0 -3.868345 -1.673288 1.220829 16 1 0 -1.922292 1.206816 1.265311 17 1 0 -1.810722 1.224019 -1.541290 18 1 0 -0.520915 -0.766295 1.110817 19 1 0 0.148476 -1.403479 -1.035890 20 1 0 0.405336 1.667127 0.909939 21 1 0 1.709066 1.876987 -0.980785 22 1 0 2.636983 1.831221 1.711440 23 1 0 1.734919 -0.253654 1.811922 24 1 0 4.076071 -1.468330 -0.907429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4015811 0.3675364 0.3401053 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1009.9318223626 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -836.415836518 A.U. after 11 cycles Convg = 0.9498D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000460866 RMS 0.000110551 Step number 30 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.86D+00 RLast= 1.24D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00107 0.00298 0.00393 0.00449 0.00796 Eigenvalues --- 0.01061 0.01216 0.01311 0.01625 0.03250 Eigenvalues --- 0.03559 0.03803 0.03832 0.04363 0.04843 Eigenvalues --- 0.05029 0.05255 0.05444 0.05604 0.05689 Eigenvalues --- 0.06789 0.07592 0.07914 0.08400 0.08487 Eigenvalues --- 0.15538 0.15922 0.16011 0.16218 0.16847 Eigenvalues --- 0.17072 0.17335 0.17933 0.18556 0.19299 Eigenvalues --- 0.20269 0.21331 0.23064 0.23531 0.25184 Eigenvalues --- 0.26270 0.26767 0.28347 0.29795 0.30009 Eigenvalues --- 0.34093 0.34349 0.34478 0.34940 0.35393 Eigenvalues --- 0.37989 0.40562 0.41348 0.41846 0.42796 Eigenvalues --- 0.51242 0.51317 0.51458 0.51620 0.57661 Eigenvalues --- 0.60410 0.76860 0.78368 0.89241 0.93849 Eigenvalues --- 0.993371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.024 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.95136 0.31471 -0.34980 -0.07724 0.22381 DIIS coeff's: -0.09778 0.02414 -0.02687 0.04210 0.00937 DIIS coeff's: -0.04421 0.02237 0.00805 Cosine: 0.736 > 0.500 Length: 1.086 GDIIS step was calculated using 13 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00415362 RMS(Int)= 0.00001241 Iteration 2 RMS(Cart)= 0.00001046 RMS(Int)= 0.00000868 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000868 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27787 0.00005 -0.00001 0.00017 0.00016 2.27804 R2 2.57057 -0.00033 -0.00028 -0.00036 -0.00065 2.56992 R3 1.84407 0.00003 -0.00008 0.00011 0.00003 1.84410 R4 2.89903 0.00002 0.00001 -0.00002 -0.00001 2.89902 R5 2.64703 0.00003 0.00005 0.00006 0.00011 2.64713 R6 2.91701 0.00014 -0.00002 0.00058 0.00057 2.91758 R7 2.07211 0.00005 -0.00005 0.00015 0.00010 2.07221 R8 1.83797 0.00008 -0.00014 0.00026 0.00012 1.83809 R9 2.66472 0.00006 -0.00010 -0.00008 -0.00017 2.66454 R10 2.93268 -0.00010 0.00005 -0.00009 -0.00003 2.93264 R11 2.08236 0.00013 0.00002 0.00041 0.00043 2.08279 R12 1.84264 0.00020 -0.00019 0.00046 0.00027 1.84290 R13 2.67092 -0.00005 -0.00047 -0.00030 -0.00077 2.67015 R14 2.92573 -0.00001 0.00037 0.00052 0.00088 2.92661 R15 2.08933 0.00000 0.00018 0.00004 0.00022 2.08955 R16 1.83828 -0.00000 0.00017 -0.00011 0.00006 1.83834 R17 2.68794 0.00000 0.00018 -0.00010 0.00007 2.68801 R18 1.83362 -0.00001 0.00000 -0.00001 -0.00001 1.83362 R19 2.88547 -0.00034 -0.00067 -0.00018 -0.00085 2.88462 R20 2.08268 -0.00002 -0.00014 0.00002 -0.00012 2.08256 R21 2.30205 0.00007 -0.00007 0.00018 0.00011 2.30216 R22 2.52480 0.00026 0.00046 0.00009 0.00055 2.52535 R23 1.84675 -0.00001 -0.00011 0.00010 -0.00002 1.84673 A1 1.85004 0.00001 0.00016 -0.00002 0.00014 1.85017 A2 2.15217 0.00004 -0.00019 0.00031 0.00012 2.15229 A3 2.19442 -0.00006 -0.00023 -0.00039 -0.00061 2.19381 A4 1.93659 0.00002 0.00041 0.00007 0.00048 1.93707 A5 1.94091 -0.00005 -0.00015 -0.00043 -0.00057 1.94034 A6 1.90648 0.00010 0.00019 -0.00029 -0.00010 1.90638 A7 1.87901 -0.00002 0.00028 -0.00029 -0.00001 1.87900 A8 1.96917 -0.00006 0.00039 -0.00003 0.00036 1.96953 A9 1.86460 0.00007 -0.00055 0.00094 0.00039 1.86499 A10 1.90078 -0.00003 -0.00018 0.00012 -0.00006 1.90071 A11 1.85999 -0.00003 -0.00001 0.00010 0.00009 1.86008 A12 1.83820 0.00029 0.00093 0.00037 0.00130 1.83950 A13 1.93607 -0.00006 0.00047 0.00009 0.00056 1.93663 A14 1.87768 -0.00004 -0.00096 0.00009 -0.00087 1.87681 A15 1.98097 -0.00017 -0.00008 0.00041 0.00032 1.98129 A16 1.94248 -0.00007 -0.00004 -0.00019 -0.00024 1.94224 A17 1.88614 0.00005 -0.00033 -0.00074 -0.00107 1.88507 A18 1.86688 0.00012 0.00064 0.00012 0.00076 1.86764 A19 1.91910 0.00008 0.00070 0.00013 0.00083 1.91994 A20 2.02007 -0.00046 -0.00068 0.00016 -0.00052 2.01955 A21 1.86237 0.00015 0.00006 -0.00032 -0.00026 1.86211 A22 1.89707 0.00023 0.00000 0.00036 0.00036 1.89743 A23 1.93357 -0.00013 0.00048 -0.00029 0.00019 1.93376 A24 1.82938 0.00012 -0.00057 -0.00010 -0.00067 1.82871 A25 1.84963 0.00013 0.00049 -0.00024 0.00025 1.84988 A26 1.87644 -0.00000 0.00015 -0.00014 0.00001 1.87644 A27 1.90616 0.00019 -0.00030 0.00006 -0.00024 1.90592 A28 1.95040 -0.00026 0.00017 0.00072 0.00090 1.95130 A29 1.91782 0.00001 -0.00004 -0.00010 -0.00014 1.91768 A30 1.89513 0.00002 -0.00041 -0.00015 -0.00055 1.89457 A31 1.94304 -0.00003 0.00055 -0.00052 0.00004 1.94308 A32 1.85113 0.00005 0.00004 -0.00003 0.00001 1.85114 A33 2.14937 -0.00010 0.00012 0.00012 0.00029 2.14966 A34 1.99416 -0.00008 -0.00052 0.00021 -0.00026 1.99390 A35 2.13923 0.00018 0.00026 -0.00032 -0.00001 2.13922 A36 1.85038 -0.00003 -0.00004 -0.00013 -0.00016 1.85022 D1 0.03590 0.00006 0.00122 0.00083 0.00206 0.03796 D2 -3.11052 0.00001 0.00116 -0.00016 0.00099 -3.10953 D3 0.18870 -0.00007 0.00104 -0.00030 0.00074 0.18944 D4 -1.99600 -0.00002 0.00051 0.00024 0.00075 -1.99525 D5 2.22571 -0.00002 0.00046 0.00043 0.00089 2.22660 D6 -2.94793 -0.00002 0.00112 0.00071 0.00183 -2.94609 D7 1.15056 0.00002 0.00059 0.00126 0.00184 1.15240 D8 -0.91091 0.00002 0.00054 0.00144 0.00198 -0.90893 D9 -1.23974 0.00002 0.00921 -0.00223 0.00699 -1.23276 D10 0.90943 0.00006 0.00964 -0.00295 0.00669 0.91612 D11 2.99764 0.00003 0.00927 -0.00220 0.00708 3.00472 D12 0.96906 0.00002 -0.00052 -0.00194 -0.00247 0.96660 D13 3.11917 -0.00004 0.00023 -0.00116 -0.00093 3.11824 D14 -1.10449 -0.00003 -0.00047 -0.00195 -0.00243 -1.10692 D15 -1.19913 0.00006 -0.00075 -0.00115 -0.00191 -1.20104 D16 0.95097 0.00000 -0.00000 -0.00037 -0.00037 0.95060 D17 3.01050 0.00001 -0.00071 -0.00117 -0.00187 3.00863 D18 3.01685 0.00003 -0.00018 -0.00239 -0.00258 3.01427 D19 -1.11623 -0.00003 0.00057 -0.00161 -0.00104 -1.11727 D20 0.94330 -0.00002 -0.00014 -0.00241 -0.00254 0.94076 D21 -3.14075 0.00003 0.00801 -0.00012 0.00788 -3.13287 D22 1.02127 0.00000 0.00684 -0.00072 0.00612 1.02739 D23 -1.11105 0.00011 0.00738 0.00010 0.00748 -1.10357 D24 -1.48352 -0.00001 0.00249 0.00081 0.00330 -1.48022 D25 2.64215 -0.00004 0.00243 0.00010 0.00253 2.64467 D26 0.61452 -0.00003 0.00350 0.00035 0.00384 0.61836 D27 0.58199 0.00021 0.00395 0.00162 0.00558 0.58757 D28 -1.57553 0.00018 0.00389 0.00091 0.00480 -1.57073 D29 2.68003 0.00019 0.00496 0.00116 0.00611 2.68614 D30 2.74528 0.00004 0.00357 0.00110 0.00468 2.74997 D31 0.58776 0.00001 0.00351 0.00039 0.00391 0.59167 D32 -1.43986 0.00002 0.00458 0.00064 0.00522 -1.43464 D33 3.12699 0.00021 0.00723 0.00134 0.00857 3.13556 D34 -0.92851 -0.00015 0.00685 0.00190 0.00876 -0.91975 D35 1.07263 0.00005 0.00642 0.00184 0.00826 1.08089 D36 -2.98631 -0.00011 -0.00391 -0.00086 -0.00478 -2.99109 D37 1.19972 -0.00009 -0.00332 -0.00118 -0.00450 1.19522 D38 -0.85025 -0.00001 -0.00345 -0.00153 -0.00498 -0.85523 D39 1.12788 -0.00007 -0.00436 -0.00145 -0.00580 1.12208 D40 -0.96927 -0.00005 -0.00376 -0.00177 -0.00553 -0.97480 D41 -3.01925 0.00003 -0.00390 -0.00211 -0.00600 -3.02525 D42 -0.94017 -0.00009 -0.00460 -0.00124 -0.00584 -0.94601 D43 -3.03733 -0.00008 -0.00401 -0.00156 -0.00556 -3.04289 D44 1.19588 0.00001 -0.00414 -0.00190 -0.00604 1.18984 D45 1.24308 0.00011 0.00056 -0.00001 0.00055 1.24363 D46 -2.90932 -0.00008 0.00033 0.00082 0.00116 -2.90816 D47 -0.87777 -0.00002 0.00046 0.00041 0.00086 -0.87690 D48 -0.93742 0.00014 -0.00501 0.00332 -0.00169 -0.93911 D49 2.23462 0.00007 -0.00516 0.00294 -0.00222 2.23240 D50 -3.04103 0.00005 -0.00448 0.00289 -0.00159 -3.04262 D51 0.13101 -0.00002 -0.00462 0.00251 -0.00211 0.12889 D52 1.15226 0.00004 -0.00494 0.00359 -0.00135 1.15091 D53 -1.95889 -0.00003 -0.00509 0.00321 -0.00187 -1.96077 D54 3.13869 0.00003 -0.00003 0.00031 0.00028 3.13897 D55 0.02734 -0.00004 -0.00016 -0.00008 -0.00025 0.02709 Item Value Threshold Converged? Maximum Force 0.000461 0.002500 YES RMS Force 0.000111 0.001667 YES Maximum Displacement 0.013836 0.010000 NO RMS Displacement 0.004152 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.259116 0.000000 3 C 1.205486 1.359944 0.000000 4 C 2.442285 2.386893 1.534097 0.000000 5 O 2.771147 3.599819 2.422411 1.400803 0.000000 6 C 3.434996 2.938044 2.509409 1.543916 2.454650 7 O 3.275009 3.360899 2.753554 2.351111 2.882386 8 C 4.779029 4.365024 3.895879 2.550734 2.928678 9 O 5.110258 5.270640 4.501773 3.192278 2.967781 10 O 7.186987 6.484053 6.240618 4.895147 5.205338 11 C 6.056925 5.256105 5.092383 3.907576 4.467878 12 C 6.471686 5.818303 5.648579 4.700847 5.224846 13 O 5.970555 5.357341 5.244701 4.597887 5.231068 14 O 7.727023 7.150407 6.939461 5.915827 6.286648 15 H 2.292534 0.975856 1.879804 3.219148 4.290258 16 H 3.146960 2.571680 2.139279 1.096568 2.013835 17 H 2.743077 3.908766 2.648480 1.919819 0.972677 18 H 3.820523 2.618240 2.740512 2.150280 3.363918 19 H 4.189230 4.044527 3.642522 3.208309 3.758722 20 H 4.988516 4.478863 4.042717 2.564537 2.876880 21 H 6.029746 6.111863 5.388406 3.997463 3.709313 22 H 7.271837 6.455827 6.267251 4.876000 5.211067 23 H 6.137660 4.939201 5.060785 4.034632 4.877408 24 H 8.039398 7.536602 7.333647 6.448691 6.821865 6 7 8 9 10 6 C 0.000000 7 O 1.410016 0.000000 8 C 1.551889 2.478498 0.000000 9 O 2.430050 2.706710 1.412983 0.000000 10 O 3.835171 4.614637 2.422972 2.852371 0.000000 11 C 2.625302 3.373824 1.548695 2.408159 1.422434 12 C 3.207471 3.334447 2.546477 2.875752 2.394799 13 O 3.068680 2.785628 3.006371 3.331427 3.548811 14 O 4.472940 4.541902 3.567870 3.585081 2.536444 15 H 3.782312 3.949687 5.266471 6.091895 7.407302 16 H 2.164044 3.300132 2.807605 3.691480 4.863830 17 H 2.542849 2.468888 3.082034 2.799857 5.377034 18 H 1.102163 2.081114 2.163466 3.328577 3.999753 19 H 1.934849 0.975223 2.622879 2.813737 4.344353 20 H 2.148655 3.341892 1.105742 2.080534 2.559448 21 H 3.258947 3.645348 1.923588 0.972809 2.390242 22 H 4.040394 5.044520 2.659048 3.293576 0.970308 23 H 2.805409 3.725154 2.184820 3.356957 2.092419 24 H 4.963926 4.776946 4.269514 4.178354 3.508871 11 12 13 14 15 11 C 0.000000 12 C 1.526478 0.000000 13 O 2.418467 1.218250 0.000000 14 O 2.406478 1.336358 2.241143 0.000000 15 H 6.140491 6.577689 5.990328 7.913292 0.000000 16 H 4.027158 5.093874 5.163316 6.274594 3.476174 17 H 4.576275 5.059960 4.937854 6.085624 4.496962 18 H 2.682229 3.270915 3.052308 4.587692 3.471767 19 H 3.074140 2.638114 1.895192 3.806199 4.610323 20 H 2.120069 3.452025 4.032434 4.354138 5.434303 21 H 2.471164 3.019624 3.759455 3.400908 6.970134 22 H 1.948189 3.224339 4.305861 3.477004 7.412393 23 H 1.102044 2.115549 2.742321 3.041762 5.814933 24 H 3.227888 1.860438 2.263513 0.977249 8.222180 16 17 18 19 20 16 H 0.000000 17 H 2.809604 0.000000 18 H 2.423690 3.560733 0.000000 19 H 4.050102 3.325804 2.334952 0.000000 20 H 2.401239 3.342226 2.608440 3.647422 0.000000 21 H 4.325742 3.633507 4.040895 3.639199 2.309322 22 H 4.631240 5.550794 4.134800 4.919917 2.378932 23 H 3.978821 5.105094 2.418795 3.455454 2.501404 24 H 6.917668 6.506730 5.067176 3.924339 5.159171 21 22 23 24 21 H 0.000000 22 H 2.841118 0.000000 23 H 3.509231 2.273638 0.000000 24 H 4.096621 4.450028 3.788505 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.884158 -0.341153 -0.648115 2 8 0 -3.109416 -1.075892 1.342748 3 6 0 -3.072589 -0.279338 0.241116 4 6 0 -1.883062 0.687515 0.301733 5 8 0 -1.979732 1.671460 -0.690616 6 6 0 -0.568448 -0.118065 0.221075 7 8 0 -0.669142 -0.881557 -0.960063 8 6 0 0.663306 0.825625 0.245368 9 8 0 0.940549 1.292229 -1.059215 10 8 0 2.931362 1.252758 0.983118 11 6 0 1.958890 0.224073 0.843744 12 6 0 2.537318 -0.873855 -0.045136 13 8 0 1.891749 -1.836119 -0.421199 14 8 0 3.828260 -0.710290 -0.349387 15 1 0 -3.868379 -1.675991 1.215663 16 1 0 -1.923903 1.204998 1.267656 17 1 0 -1.816953 1.226002 -1.539833 18 1 0 -0.519977 -0.764560 1.112399 19 1 0 0.148965 -1.407711 -1.030233 20 1 0 0.406368 1.665971 0.916535 21 1 0 1.712830 1.877885 -0.975875 22 1 0 2.643776 1.830153 1.707968 23 1 0 1.737989 -0.252647 1.812475 24 1 0 4.071017 -1.471327 -0.912331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4007853 0.3677886 0.3400761 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1009.9347007313 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (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) SCF Done: E(RB+HF-LYP) = -836.415842253 A.U. after 9 cycles Convg = 0.5130D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000163315 RMS 0.000033126 Step number 31 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 3.26D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00108 0.00298 0.00355 0.00477 0.00701 Eigenvalues --- 0.01046 0.01211 0.01303 0.01610 0.03309 Eigenvalues --- 0.03566 0.03653 0.03808 0.04358 0.04790 Eigenvalues --- 0.05040 0.05301 0.05395 0.05658 0.05718 Eigenvalues --- 0.06796 0.07596 0.07931 0.08430 0.08480 Eigenvalues --- 0.15586 0.15905 0.16015 0.16256 0.16840 Eigenvalues --- 0.17263 0.17437 0.17987 0.18577 0.19181 Eigenvalues --- 0.20110 0.21574 0.23072 0.23669 0.24937 Eigenvalues --- 0.26033 0.26738 0.28761 0.29859 0.30022 Eigenvalues --- 0.34064 0.34190 0.34376 0.34767 0.35097 Eigenvalues --- 0.37065 0.40584 0.41395 0.41580 0.42391 Eigenvalues --- 0.50902 0.51270 0.51418 0.51477 0.58064 Eigenvalues --- 0.62227 0.76876 0.78257 0.88029 0.93706 Eigenvalues --- 0.992261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.477 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.03997 0.08403 -0.12575 -0.05325 0.06437 DIIS coeff's: -0.02129 0.02702 -0.01525 -0.01984 0.01287 DIIS coeff's: 0.02812 -0.03408 0.01308 Cosine: 0.547 > 0.500 Length: 1.155 GDIIS step was calculated using 13 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00181788 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000537 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000537 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.27804 0.00001 0.00001 0.00005 0.00005 2.27809 R2 2.56992 -0.00016 -0.00014 -0.00017 -0.00031 2.56961 R3 1.84410 0.00002 -0.00006 0.00009 0.00002 1.84412 R4 2.89902 0.00002 0.00005 0.00004 0.00009 2.89911 R5 2.64713 -0.00001 0.00010 -0.00010 -0.00000 2.64713 R6 2.91758 -0.00003 -0.00006 0.00001 -0.00005 2.91753 R7 2.07221 -0.00001 -0.00007 0.00001 -0.00006 2.07216 R8 1.83809 -0.00001 -0.00001 -0.00001 -0.00002 1.83807 R9 2.66454 -0.00005 -0.00027 -0.00001 -0.00028 2.66426 R10 2.93264 -0.00009 -0.00007 -0.00007 -0.00014 2.93250 R11 2.08279 0.00004 0.00012 0.00007 0.00019 2.08297 R12 1.84290 0.00002 0.00004 0.00003 0.00007 1.84298 R13 2.67015 -0.00002 -0.00028 -0.00005 -0.00033 2.66982 R14 2.92661 -0.00005 0.00020 -0.00019 0.00001 2.92662 R15 2.08955 0.00001 0.00006 0.00007 0.00013 2.08968 R16 1.83834 -0.00000 0.00005 -0.00002 0.00003 1.83837 R17 2.68801 0.00002 0.00009 -0.00000 0.00009 2.68810 R18 1.83362 0.00001 0.00001 0.00000 0.00001 1.83363 R19 2.88462 -0.00004 -0.00022 0.00003 -0.00019 2.88443 R20 2.08256 0.00000 -0.00005 0.00004 -0.00001 2.08255 R21 2.30216 -0.00003 -0.00004 0.00004 -0.00000 2.30216 R22 2.52535 0.00002 0.00026 -0.00007 0.00019 2.52554 R23 1.84673 0.00001 -0.00010 0.00008 -0.00002 1.84672 A1 1.85017 0.00001 0.00013 -0.00003 0.00010 1.85027 A2 2.15229 0.00003 -0.00011 0.00017 0.00006 2.15235 A3 2.19381 -0.00002 -0.00018 -0.00012 -0.00030 2.19351 A4 1.93707 -0.00000 0.00029 -0.00005 0.00024 1.93731 A5 1.94034 -0.00001 -0.00021 0.00009 -0.00011 1.94023 A6 1.90638 0.00001 0.00021 -0.00021 0.00001 1.90639 A7 1.87900 0.00002 0.00020 0.00009 0.00030 1.87930 A8 1.96953 0.00000 0.00007 0.00024 0.00031 1.96984 A9 1.86499 0.00001 -0.00021 -0.00004 -0.00025 1.86474 A10 1.90071 -0.00003 -0.00008 -0.00018 -0.00026 1.90045 A11 1.86008 -0.00001 -0.00029 0.00028 -0.00001 1.86006 A12 1.83950 0.00009 0.00016 0.00007 0.00024 1.83975 A13 1.93663 -0.00009 0.00012 -0.00019 -0.00007 1.93655 A14 1.87681 0.00001 -0.00028 -0.00004 -0.00032 1.87649 A15 1.98129 -0.00003 0.00002 0.00022 0.00023 1.98152 A16 1.94224 -0.00002 0.00023 -0.00008 0.00014 1.94238 A17 1.88507 0.00004 -0.00024 0.00001 -0.00024 1.88483 A18 1.86764 -0.00006 -0.00017 -0.00011 -0.00029 1.86735 A19 1.91994 -0.00001 0.00022 0.00007 0.00030 1.92023 A20 2.01955 -0.00010 -0.00010 -0.00001 -0.00011 2.01944 A21 1.86211 0.00003 -0.00017 0.00001 -0.00016 1.86194 A22 1.89743 0.00008 0.00008 0.00000 0.00008 1.89751 A23 1.93376 -0.00003 0.00010 0.00019 0.00029 1.93405 A24 1.82871 0.00002 -0.00014 -0.00027 -0.00040 1.82831 A25 1.84988 0.00004 -0.00002 0.00008 0.00006 1.84994 A26 1.87644 0.00000 0.00015 -0.00015 0.00000 1.87644 A27 1.90592 -0.00000 -0.00014 -0.00023 -0.00038 1.90554 A28 1.95130 0.00003 0.00047 0.00057 0.00103 1.95233 A29 1.91768 -0.00003 -0.00010 -0.00033 -0.00043 1.91726 A30 1.89457 -0.00001 -0.00020 0.00009 -0.00010 1.89447 A31 1.94308 0.00002 0.00002 -0.00004 -0.00002 1.94306 A32 1.85114 -0.00001 -0.00004 -0.00004 -0.00007 1.85107 A33 2.14966 0.00003 0.00025 0.00011 0.00039 2.15005 A34 1.99390 -0.00004 -0.00029 0.00005 -0.00021 1.99369 A35 2.13922 0.00001 -0.00005 -0.00017 -0.00018 2.13903 A36 1.85022 -0.00002 -0.00004 -0.00005 -0.00009 1.85013 D1 0.03796 -0.00000 0.00068 -0.00028 0.00040 0.03835 D2 -3.10953 0.00002 0.00106 -0.00033 0.00073 -3.10879 D3 0.18944 -0.00001 -0.00016 -0.00084 -0.00100 0.18844 D4 -1.99525 -0.00002 -0.00026 -0.00106 -0.00132 -1.99657 D5 2.22660 0.00001 -0.00040 -0.00079 -0.00118 2.22542 D6 -2.94609 -0.00003 -0.00055 -0.00079 -0.00135 -2.94744 D7 1.15240 -0.00004 -0.00065 -0.00102 -0.00167 1.15073 D8 -0.90893 -0.00001 -0.00079 -0.00074 -0.00153 -0.91046 D9 -1.23276 0.00003 0.00426 0.00003 0.00429 -1.22846 D10 0.91612 0.00004 0.00444 0.00001 0.00445 0.92056 D11 3.00472 0.00000 0.00424 -0.00010 0.00414 3.00886 D12 0.96660 0.00002 0.00090 -0.00038 0.00051 0.96711 D13 3.11824 -0.00001 0.00108 -0.00018 0.00090 3.11914 D14 -1.10692 -0.00001 0.00069 -0.00030 0.00038 -1.10654 D15 -1.20104 0.00002 0.00095 -0.00052 0.00043 -1.20061 D16 0.95060 -0.00001 0.00113 -0.00031 0.00082 0.95142 D17 3.00863 -0.00001 0.00074 -0.00044 0.00030 3.00893 D18 3.01427 0.00003 0.00122 -0.00049 0.00072 3.01500 D19 -1.11727 -0.00000 0.00140 -0.00029 0.00112 -1.11615 D20 0.94076 0.00000 0.00101 -0.00041 0.00060 0.94136 D21 -3.13287 -0.00002 0.00232 0.00001 0.00233 -3.13054 D22 1.02739 0.00004 0.00204 0.00007 0.00212 1.02951 D23 -1.10357 0.00003 0.00220 -0.00004 0.00216 -1.10141 D24 -1.48022 0.00002 0.00117 0.00023 0.00140 -1.47881 D25 2.64467 -0.00001 0.00096 0.00018 0.00114 2.64581 D26 0.61836 0.00000 0.00131 0.00051 0.00182 0.62018 D27 0.58757 0.00006 0.00148 0.00034 0.00181 0.58938 D28 -1.57073 0.00003 0.00127 0.00028 0.00155 -1.56918 D29 2.68614 0.00004 0.00162 0.00061 0.00223 2.68837 D30 2.74997 0.00004 0.00158 0.00039 0.00197 2.75194 D31 0.59167 0.00001 0.00137 0.00033 0.00171 0.59338 D32 -1.43464 0.00002 0.00172 0.00066 0.00239 -1.43225 D33 3.13556 0.00004 0.00254 0.00036 0.00290 3.13846 D34 -0.91975 -0.00004 0.00262 0.00040 0.00302 -0.91673 D35 1.08089 0.00002 0.00256 0.00018 0.00274 1.08363 D36 -2.99109 -0.00002 -0.00172 -0.00031 -0.00204 -2.99312 D37 1.19522 -0.00003 -0.00168 -0.00063 -0.00231 1.19291 D38 -0.85523 -0.00002 -0.00186 -0.00073 -0.00258 -0.85781 D39 1.12208 -0.00000 -0.00200 -0.00041 -0.00241 1.11967 D40 -0.97480 -0.00001 -0.00196 -0.00072 -0.00269 -0.97748 D41 -3.02525 -0.00000 -0.00214 -0.00082 -0.00296 -3.02821 D42 -0.94601 -0.00002 -0.00208 -0.00049 -0.00257 -0.94859 D43 -3.04289 -0.00003 -0.00204 -0.00081 -0.00285 -3.04574 D44 1.18984 -0.00002 -0.00222 -0.00090 -0.00312 1.18672 D45 1.24363 -0.00002 0.00106 -0.00087 0.00019 1.24382 D46 -2.90816 0.00001 0.00142 -0.00026 0.00116 -2.90700 D47 -0.87690 0.00000 0.00127 -0.00028 0.00099 -0.87591 D48 -0.93911 0.00003 0.00055 0.00103 0.00157 -0.93754 D49 2.23240 0.00002 0.00060 0.00122 0.00181 2.23421 D50 -3.04262 0.00002 0.00056 0.00091 0.00147 -3.04115 D51 0.12889 0.00001 0.00061 0.00110 0.00171 0.13060 D52 1.15091 0.00000 0.00066 0.00093 0.00159 1.15250 D53 -1.96077 -0.00001 0.00071 0.00111 0.00183 -1.95894 D54 3.13897 0.00000 -0.00034 0.00000 -0.00033 3.13864 D55 0.02709 -0.00001 -0.00029 0.00019 -0.00010 0.02699 Item Value Threshold Converged? Maximum Force 0.000163 0.002500 YES RMS Force 0.000033 0.001667 YES Maximum Displacement 0.007577 0.010000 YES RMS Displacement 0.001817 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.2055 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3599 -DE/DX = -0.0002 ! ! R3 R(2,15) 0.9759 -DE/DX = 0.0 ! ! R4 R(3,4) 1.5341 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R6 R(4,6) 1.5439 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0966 -DE/DX = 0.0 ! ! R8 R(5,17) 0.9727 -DE/DX = 0.0 ! ! R9 R(6,7) 1.41 -DE/DX = 0.0 ! ! R10 R(6,8) 1.5519 -DE/DX = -0.0001 ! ! R11 R(6,18) 1.1022 -DE/DX = 0.0 ! ! R12 R(7,19) 0.9752 -DE/DX = 0.0 ! ! R13 R(8,9) 1.413 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5487 -DE/DX = -0.0001 ! ! R15 R(8,20) 1.1057 -DE/DX = 0.0 ! ! R16 R(9,21) 0.9728 -DE/DX = 0.0 ! ! R17 R(10,11) 1.4224 -DE/DX = 0.0 ! ! R18 R(10,22) 0.9703 -DE/DX = 0.0 ! ! R19 R(11,12) 1.5265 -DE/DX = 0.0 ! ! R20 R(11,23) 1.102 -DE/DX = 0.0 ! ! R21 R(12,13) 1.2183 -DE/DX = 0.0 ! ! R22 R(12,14) 1.3364 -DE/DX = 0.0 ! ! R23 R(14,24) 0.9772 -DE/DX = 0.0 ! ! A1 A(3,2,15) 106.0072 -DE/DX = 0.0 ! ! A2 A(1,3,2) 123.3173 -DE/DX = 0.0 ! ! A3 A(1,3,4) 125.6958 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.9859 -DE/DX = 0.0 ! ! A5 A(3,4,5) 111.1733 -DE/DX = 0.0 ! ! A6 A(3,4,6) 109.2275 -DE/DX = 0.0 ! ! A7 A(3,4,16) 107.6586 -DE/DX = 0.0 ! ! A8 A(5,4,6) 112.846 -DE/DX = 0.0 ! ! A9 A(5,4,16) 106.8559 -DE/DX = 0.0 ! ! A10 A(6,4,16) 108.9028 -DE/DX = 0.0 ! ! A11 A(4,5,17) 106.5745 -DE/DX = 0.0 ! ! A12 A(4,6,7) 105.3959 -DE/DX = 0.0001 ! ! A13 A(4,6,8) 110.9605 -DE/DX = -0.0001 ! ! A14 A(4,6,18) 107.5331 -DE/DX = 0.0 ! ! A15 A(7,6,8) 113.5196 -DE/DX = 0.0 ! ! A16 A(7,6,18) 111.2821 -DE/DX = 0.0 ! ! A17 A(8,6,18) 108.0063 -DE/DX = 0.0 ! ! A18 A(6,7,19) 107.0079 -DE/DX = -0.0001 ! ! A19 A(6,8,9) 110.0043 -DE/DX = 0.0 ! ! A20 A(6,8,11) 115.7117 -DE/DX = -0.0001 ! ! A21 A(6,8,20) 106.6909 -DE/DX = 0.0 ! ! A22 A(9,8,11) 108.7148 -DE/DX = 0.0001 ! ! A23 A(9,8,20) 110.7961 -DE/DX = 0.0 ! ! A24 A(11,8,20) 104.7774 -DE/DX = 0.0 ! ! A25 A(8,9,21) 105.9902 -DE/DX = 0.0 ! ! A26 A(11,10,22) 107.5122 -DE/DX = 0.0 ! ! A27 A(8,11,10) 109.2012 -DE/DX = 0.0 ! ! A28 A(8,11,12) 111.8012 -DE/DX = 0.0 ! ! A29 A(8,11,23) 109.8752 -DE/DX = 0.0 ! ! A30 A(10,11,12) 108.5511 -DE/DX = 0.0 ! ! A31 A(10,11,23) 111.3303 -DE/DX = 0.0 ! ! A32 A(12,11,23) 106.0626 -DE/DX = 0.0 ! ! A33 A(11,12,13) 123.1665 -DE/DX = 0.0 ! ! A34 A(11,12,14) 114.242 -DE/DX = 0.0 ! ! A35 A(13,12,14) 122.5682 -DE/DX = 0.0 ! ! A36 A(12,14,24) 106.0097 -DE/DX = 0.0 ! ! D1 D(15,2,3,1) 2.1748 -DE/DX = 0.0 ! ! D2 D(15,2,3,4) -178.1627 -DE/DX = 0.0 ! ! D3 D(1,3,4,5) 10.8541 -DE/DX = 0.0 ! ! D4 D(1,3,4,6) -114.3195 -DE/DX = 0.0 ! ! D5 D(1,3,4,16) 127.5748 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -168.7987 -DE/DX = 0.0 ! ! D7 D(2,3,4,6) 66.0278 -DE/DX = 0.0 ! ! D8 D(2,3,4,16) -52.078 -DE/DX = 0.0 ! ! D9 D(3,4,5,17) -70.6317 -DE/DX = 0.0 ! ! D10 D(6,4,5,17) 52.4896 -DE/DX = 0.0 ! ! D11 D(16,4,5,17) 172.1575 -DE/DX = 0.0 ! ! D12 D(3,4,6,7) 55.3819 -DE/DX = 0.0 ! ! D13 D(3,4,6,8) 178.662 -DE/DX = 0.0 ! ! D14 D(3,4,6,18) -63.4217 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -68.8146 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) 54.4655 -DE/DX = 0.0 ! ! D17 D(5,4,6,18) 172.3818 -DE/DX = 0.0 ! ! D18 D(16,4,6,7) 172.7052 -DE/DX = 0.0 ! ! D19 D(16,4,6,8) -64.0146 -DE/DX = 0.0 ! ! D20 D(16,4,6,18) 53.9016 -DE/DX = 0.0 ! ! D21 D(4,6,7,19) -179.5 -DE/DX = 0.0 ! ! D22 D(8,6,7,19) 58.8653 -DE/DX = 0.0 ! ! D23 D(18,6,7,19) -63.2301 -DE/DX = 0.0 ! ! D24 D(4,6,8,9) -84.8102 -DE/DX = 0.0 ! ! D25 D(4,6,8,11) 151.5286 -DE/DX = 0.0 ! ! D26 D(4,6,8,20) 35.4295 -DE/DX = 0.0 ! ! D27 D(7,6,8,9) 33.6651 -DE/DX = 0.0001 ! ! D28 D(7,6,8,11) -89.9962 -DE/DX = 0.0 ! ! D29 D(7,6,8,20) 153.9047 -DE/DX = 0.0 ! ! D30 D(18,6,8,9) 157.5616 -DE/DX = 0.0 ! ! D31 D(18,6,8,11) 33.9004 -DE/DX = 0.0 ! ! D32 D(18,6,8,20) -82.1988 -DE/DX = 0.0 ! ! D33 D(6,8,9,21) 179.6545 -DE/DX = 0.0 ! ! D34 D(11,8,9,21) -52.6979 -DE/DX = 0.0 ! ! D35 D(20,8,9,21) 61.9305 -DE/DX = 0.0 ! ! D36 D(6,8,11,10) -171.3767 -DE/DX = 0.0 ! ! D37 D(6,8,11,12) 68.4812 -DE/DX = 0.0 ! ! D38 D(6,8,11,23) -49.0013 -DE/DX = 0.0 ! ! D39 D(9,8,11,10) 64.2903 -DE/DX = 0.0 ! ! D40 D(9,8,11,12) -55.8518 -DE/DX = 0.0 ! ! D41 D(9,8,11,23) -173.3343 -DE/DX = 0.0 ! ! D42 D(20,8,11,10) -54.2027 -DE/DX = 0.0 ! ! D43 D(20,8,11,12) -174.3448 -DE/DX = 0.0 ! ! D44 D(20,8,11,23) 68.1728 -DE/DX = 0.0 ! ! D45 D(22,10,11,8) 71.2549 -DE/DX = 0.0 ! ! D46 D(22,10,11,12) -166.6253 -DE/DX = 0.0 ! ! D47 D(22,10,11,23) -50.2429 -DE/DX = 0.0 ! ! D48 D(8,11,12,13) -53.8072 -DE/DX = 0.0 ! ! D49 D(8,11,12,14) 127.907 -DE/DX = 0.0 ! ! D50 D(10,11,12,13) -174.3292 -DE/DX = 0.0 ! ! D51 D(10,11,12,14) 7.385 -DE/DX = 0.0 ! ! D52 D(23,11,12,13) 65.9422 -DE/DX = 0.0 ! ! D53 D(23,11,12,14) -112.3437 -DE/DX = 0.0 ! ! D54 D(11,12,14,24) 179.8497 -DE/DX = 0.0 ! ! D55 D(13,12,14,24) 1.5524 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.259116 0.000000 3 C 1.205486 1.359944 0.000000 4 C 2.442285 2.386893 1.534097 0.000000 5 O 2.771147 3.599819 2.422411 1.400803 0.000000 6 C 3.434996 2.938044 2.509409 1.543916 2.454650 7 O 3.275009 3.360899 2.753554 2.351111 2.882386 8 C 4.779029 4.365024 3.895879 2.550734 2.928678 9 O 5.110258 5.270640 4.501773 3.192278 2.967781 10 O 7.186987 6.484053 6.240618 4.895147 5.205338 11 C 6.056925 5.256105 5.092383 3.907576 4.467878 12 C 6.471686 5.818303 5.648579 4.700847 5.224846 13 O 5.970555 5.357341 5.244701 4.597887 5.231068 14 O 7.727023 7.150407 6.939461 5.915827 6.286648 15 H 2.292534 0.975856 1.879804 3.219148 4.290258 16 H 3.146960 2.571680 2.139279 1.096568 2.013835 17 H 2.743077 3.908766 2.648480 1.919819 0.972677 18 H 3.820523 2.618240 2.740512 2.150280 3.363918 19 H 4.189230 4.044527 3.642522 3.208309 3.758722 20 H 4.988516 4.478863 4.042717 2.564537 2.876880 21 H 6.029746 6.111863 5.388406 3.997463 3.709313 22 H 7.271837 6.455827 6.267251 4.876000 5.211067 23 H 6.137660 4.939201 5.060785 4.034632 4.877408 24 H 8.039398 7.536602 7.333647 6.448691 6.821865 6 7 8 9 10 6 C 0.000000 7 O 1.410016 0.000000 8 C 1.551889 2.478498 0.000000 9 O 2.430050 2.706710 1.412983 0.000000 10 O 3.835171 4.614637 2.422972 2.852371 0.000000 11 C 2.625302 3.373824 1.548695 2.408159 1.422434 12 C 3.207471 3.334447 2.546477 2.875752 2.394799 13 O 3.068680 2.785628 3.006371 3.331427 3.548811 14 O 4.472940 4.541902 3.567870 3.585081 2.536444 15 H 3.782312 3.949687 5.266471 6.091895 7.407302 16 H 2.164044 3.300132 2.807605 3.691480 4.863830 17 H 2.542849 2.468888 3.082034 2.799857 5.377034 18 H 1.102163 2.081114 2.163466 3.328577 3.999753 19 H 1.934849 0.975223 2.622879 2.813737 4.344353 20 H 2.148655 3.341892 1.105742 2.080534 2.559448 21 H 3.258947 3.645348 1.923588 0.972809 2.390242 22 H 4.040394 5.044520 2.659048 3.293576 0.970308 23 H 2.805409 3.725154 2.184820 3.356957 2.092419 24 H 4.963926 4.776946 4.269514 4.178354 3.508871 11 12 13 14 15 11 C 0.000000 12 C 1.526478 0.000000 13 O 2.418467 1.218250 0.000000 14 O 2.406478 1.336358 2.241143 0.000000 15 H 6.140491 6.577689 5.990328 7.913292 0.000000 16 H 4.027158 5.093874 5.163316 6.274594 3.476174 17 H 4.576275 5.059960 4.937854 6.085624 4.496962 18 H 2.682229 3.270915 3.052308 4.587692 3.471767 19 H 3.074140 2.638114 1.895192 3.806199 4.610323 20 H 2.120069 3.452025 4.032434 4.354138 5.434303 21 H 2.471164 3.019624 3.759455 3.400908 6.970134 22 H 1.948189 3.224339 4.305861 3.477004 7.412393 23 H 1.102044 2.115549 2.742321 3.041762 5.814933 24 H 3.227888 1.860438 2.263513 0.977249 8.222180 16 17 18 19 20 16 H 0.000000 17 H 2.809604 0.000000 18 H 2.423690 3.560733 0.000000 19 H 4.050102 3.325804 2.334952 0.000000 20 H 2.401239 3.342226 2.608440 3.647422 0.000000 21 H 4.325742 3.633507 4.040895 3.639199 2.309322 22 H 4.631240 5.550794 4.134800 4.919917 2.378932 23 H 3.978821 5.105094 2.418795 3.455454 2.501404 24 H 6.917668 6.506730 5.067176 3.924339 5.159171 21 22 23 24 21 H 0.000000 22 H 2.841118 0.000000 23 H 3.509231 2.273638 0.000000 24 H 4.096621 4.450028 3.788505 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.884158 -0.341153 -0.648115 2 8 0 -3.109416 -1.075892 1.342748 3 6 0 -3.072589 -0.279338 0.241116 4 6 0 -1.883062 0.687515 0.301733 5 8 0 -1.979732 1.671460 -0.690616 6 6 0 -0.568448 -0.118065 0.221075 7 8 0 -0.669142 -0.881557 -0.960063 8 6 0 0.663306 0.825625 0.245368 9 8 0 0.940549 1.292229 -1.059215 10 8 0 2.931362 1.252758 0.983118 11 6 0 1.958890 0.224073 0.843744 12 6 0 2.537318 -0.873855 -0.045136 13 8 0 1.891749 -1.836119 -0.421199 14 8 0 3.828260 -0.710290 -0.349387 15 1 0 -3.868379 -1.675991 1.215663 16 1 0 -1.923903 1.204998 1.267656 17 1 0 -1.816953 1.226002 -1.539833 18 1 0 -0.519977 -0.764560 1.112399 19 1 0 0.148965 -1.407711 -1.030233 20 1 0 0.406368 1.665971 0.916535 21 1 0 1.712830 1.877885 -0.975875 22 1 0 2.643776 1.830153 1.707968 23 1 0 1.737989 -0.252647 1.812475 24 1 0 4.071017 -1.471327 -0.912331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4007853 0.3677886 0.3400761 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22475 -19.19338 -19.18469 -19.16953 -19.15849 Alpha occ. eigenvalues -- -19.14105 -19.14015 -19.13482 -10.35211 -10.31218 Alpha occ. eigenvalues -- -10.27889 -10.25937 -10.24924 -10.24896 -1.13848 Alpha occ. eigenvalues -- -1.10070 -1.06418 -1.04757 -1.03737 -1.02478 Alpha occ. eigenvalues -- -1.01188 -1.00401 -0.79360 -0.75808 -0.70490 Alpha occ. eigenvalues -- -0.64409 -0.60529 -0.59543 -0.55445 -0.54496 Alpha occ. eigenvalues -- -0.53708 -0.51951 -0.50826 -0.48991 -0.48594 Alpha occ. eigenvalues -- -0.47422 -0.46379 -0.44556 -0.44265 -0.43035 Alpha occ. eigenvalues -- -0.41319 -0.40077 -0.39737 -0.38629 -0.36889 Alpha occ. eigenvalues -- -0.34861 -0.34675 -0.33148 -0.31554 -0.31325 Alpha occ. eigenvalues -- -0.30507 -0.28807 -0.27793 -0.26918 -0.25621 Alpha virt. eigenvalues -- -0.02358 0.01430 0.03848 0.06042 0.07672 Alpha virt. eigenvalues -- 0.08100 0.09696 0.11149 0.12046 0.14224 Alpha virt. eigenvalues -- 0.15527 0.16338 0.17534 0.19932 0.21433 Alpha virt. eigenvalues -- 0.21828 0.24337 0.25244 0.26335 0.27601 Alpha virt. eigenvalues -- 0.29400 0.32577 0.35437 0.38127 0.39394 Alpha virt. eigenvalues -- 0.51104 0.52466 0.53011 0.55040 0.55938 Alpha virt. eigenvalues -- 0.57626 0.58709 0.59962 0.60469 0.63808 Alpha virt. eigenvalues -- 0.64720 0.65834 0.67847 0.68815 0.69121 Alpha virt. eigenvalues -- 0.71085 0.73841 0.74674 0.75812 0.76751 Alpha virt. eigenvalues -- 0.78714 0.79216 0.80194 0.82489 0.82680 Alpha virt. eigenvalues -- 0.84402 0.85643 0.86540 0.87445 0.88881 Alpha virt. eigenvalues -- 0.90076 0.91769 0.92353 0.94130 0.94892 Alpha virt. eigenvalues -- 0.95702 0.96447 0.98923 1.00881 1.02407 Alpha virt. eigenvalues -- 1.02868 1.03899 1.06240 1.07511 1.07997 Alpha virt. eigenvalues -- 1.10078 1.11633 1.12689 1.13783 1.16640 Alpha virt. eigenvalues -- 1.23101 1.26691 1.28513 1.30298 1.32459 Alpha virt. eigenvalues -- 1.34994 1.35259 1.38435 1.39407 1.40806 Alpha virt. eigenvalues -- 1.43861 1.46309 1.46880 1.51852 1.54485 Alpha virt. eigenvalues -- 1.55070 1.57213 1.60029 1.63205 1.65907 Alpha virt. eigenvalues -- 1.67268 1.69391 1.69789 1.70352 1.71352 Alpha virt. eigenvalues -- 1.72329 1.74078 1.75790 1.76628 1.78957 Alpha virt. eigenvalues -- 1.79522 1.79747 1.82491 1.83298 1.85256 Alpha virt. eigenvalues -- 1.86215 1.86482 1.87701 1.89025 1.92319 Alpha virt. eigenvalues -- 1.94406 1.95527 2.01014 2.02227 2.03825 Alpha virt. eigenvalues -- 2.06210 2.08837 2.10203 2.12194 2.13859 Alpha virt. eigenvalues -- 2.16959 2.17544 2.21586 2.25115 2.28409 Alpha virt. eigenvalues -- 2.30043 2.33702 2.36900 2.37464 2.39696 Alpha virt. eigenvalues -- 2.42240 2.44709 2.46804 2.47662 2.52213 Alpha virt. eigenvalues -- 2.53484 2.55393 2.58482 2.60030 2.61774 Alpha virt. eigenvalues -- 2.64241 2.66972 2.68123 2.73285 2.76659 Alpha virt. eigenvalues -- 2.80625 2.81327 2.86179 2.89033 2.90791 Alpha virt. eigenvalues -- 2.95113 2.98305 3.00951 3.02522 3.10549 Alpha virt. eigenvalues -- 3.12072 3.69524 3.76616 3.80485 3.92421 Alpha virt. eigenvalues -- 3.96468 3.99022 4.17439 4.22251 4.28023 Alpha virt. eigenvalues -- 4.34499 4.45348 4.51355 4.61749 4.69834 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.451763 2 O -0.578939 3 C 0.574405 4 C 0.050528 5 O -0.608116 6 C 0.114889 7 O -0.655751 8 C 0.109852 9 O -0.612319 10 O -0.613007 11 C 0.004052 12 C 0.612139 13 O -0.491013 14 O -0.527574 15 H 0.410088 16 H 0.157441 17 H 0.418517 18 H 0.135300 19 H 0.436718 20 H 0.121088 21 H 0.404495 22 H 0.405663 23 H 0.163444 24 H 0.419862 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.451763 2 O -0.168851 3 C 0.574405 4 C 0.207969 5 O -0.189599 6 C 0.250190 7 O -0.219033 8 C 0.230939 9 O -0.207824 10 O -0.207344 11 C 0.167495 12 C 0.612139 13 O -0.491013 14 O -0.107712 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3206.1021 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1295 Y= -0.4185 Z= 3.6501 Tot= 5.5273 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H10O8\MILO\26-Sep-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\D_saccharate_668181\\0,1\O,3.16432717 69,1.0346682693,-2.1306381165\O,3.0159604606,-1.1301217538,-1.50192896 02\C,2.4910733386,0.0795785125,-1.8344456043\C,0.9581238633,0.04542371 1,-1.7859394307\O,0.4078295173,1.1961533353,-2.3649444775\C,0.50024127 93,-0.1692573945,-0.327195919\O,1.106928187,0.8669691385,0.4119329743\ C,-1.0483808319,-0.1768494185,-0.2268445776\O,-1.5323119192,1.14634888 28,-0.1197058494\O,-3.0547561566,-1.0933552122,0.7757868259\C,-1.64263 38327,-1.0184377912,0.9294630209\C,-1.3343513241,-0.4057036301,2.29315 39047\O,-0.206274808,-0.1265530426,2.6587388944\O,-2.4064285734,-0.232 7211763,3.0719856063\H,3.9851447303,-1.0189807352,-1.5269039011\H,0.62 50313479,-0.8057544255,-2.3917506925\H,0.5989123062,1.9311181653,-1.75 71489506\H,0.8673209499,-1.1576168774,-0.0060093612\H,0.8387950807,0.7 486497645,1.3420758088\H,-1.4239848267,-0.6588244162,-1.1484117622\H,- 2.5009601744,1.0739425904,-0.0664644362\H,-3.2356361425,-1.6692999639, 0.0161371374\H,-1.1863055186,-2.0215461335,0.9356992444\H,-2.074943785 8,0.1586805673,3.903813369\\Version=IA64L-G03RevC.02\State=1-A\HF=-836 .4158423\RMSD=5.130e-09\RMSF=4.276e-05\Dipole=-1.1497197,-1.6248892,0. 8756623\PG=C01 [X(C6H10O8)]\\@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 22 minutes 24.4 seconds. File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 19:35:14 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-23533.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 27514. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 26-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------------- D_saccharate_668181 ------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,3.1643271769,1.0346682693,-2.1306381165 O,0,3.0159604606,-1.1301217538,-1.5019289602 C,0,2.4910733386,0.0795785125,-1.8344456043 C,0,0.9581238633,0.045423711,-1.7859394307 O,0,0.4078295173,1.1961533353,-2.3649444775 C,0,0.5002412793,-0.1692573945,-0.327195919 O,0,1.106928187,0.8669691385,0.4119329743 C,0,-1.0483808319,-0.1768494185,-0.2268445776 O,0,-1.5323119192,1.1463488828,-0.1197058494 O,0,-3.0547561566,-1.0933552122,0.7757868259 C,0,-1.6426338327,-1.0184377912,0.9294630209 C,0,-1.3343513241,-0.4057036301,2.2931539047 O,0,-0.206274808,-0.1265530426,2.6587388944 O,0,-2.4064285734,-0.2327211763,3.0719856063 H,0,3.9851447303,-1.0189807352,-1.5269039011 H,0,0.6250313479,-0.8057544255,-2.3917506925 H,0,0.5989123062,1.9311181653,-1.7571489506 H,0,0.8673209499,-1.1576168774,-0.0060093612 H,0,0.8387950807,0.7486497645,1.3420758088 H,0,-1.4239848267,-0.6588244162,-1.1484117622 H,0,-2.5009601744,1.0739425904,-0.0664644362 H,0,-3.2356361425,-1.6692999639,0.0161371374 H,0,-1.1863055186,-2.0215461335,0.9356992444 H,0,-2.0749437858,0.1586805673,3.903813369 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.259116 0.000000 3 C 1.205486 1.359944 0.000000 4 C 2.442285 2.386893 1.534097 0.000000 5 O 2.771147 3.599819 2.422411 1.400803 0.000000 6 C 3.434996 2.938044 2.509409 1.543916 2.454650 7 O 3.275009 3.360899 2.753554 2.351111 2.882386 8 C 4.779029 4.365024 3.895879 2.550734 2.928678 9 O 5.110258 5.270640 4.501773 3.192278 2.967781 10 O 7.186987 6.484053 6.240618 4.895147 5.205338 11 C 6.056925 5.256105 5.092383 3.907576 4.467878 12 C 6.471686 5.818303 5.648579 4.700847 5.224846 13 O 5.970555 5.357341 5.244701 4.597887 5.231068 14 O 7.727023 7.150407 6.939461 5.915827 6.286648 15 H 2.292534 0.975856 1.879804 3.219148 4.290258 16 H 3.146960 2.571680 2.139279 1.096568 2.013835 17 H 2.743077 3.908766 2.648480 1.919819 0.972677 18 H 3.820523 2.618240 2.740512 2.150280 3.363918 19 H 4.189230 4.044527 3.642522 3.208309 3.758722 20 H 4.988516 4.478863 4.042717 2.564537 2.876880 21 H 6.029746 6.111863 5.388406 3.997463 3.709313 22 H 7.271837 6.455827 6.267251 4.876000 5.211067 23 H 6.137660 4.939201 5.060785 4.034632 4.877408 24 H 8.039398 7.536602 7.333647 6.448691 6.821865 6 7 8 9 10 6 C 0.000000 7 O 1.410016 0.000000 8 C 1.551889 2.478498 0.000000 9 O 2.430050 2.706710 1.412983 0.000000 10 O 3.835171 4.614637 2.422972 2.852371 0.000000 11 C 2.625302 3.373824 1.548695 2.408159 1.422434 12 C 3.207471 3.334447 2.546477 2.875752 2.394799 13 O 3.068680 2.785628 3.006371 3.331427 3.548811 14 O 4.472940 4.541902 3.567870 3.585081 2.536444 15 H 3.782312 3.949687 5.266471 6.091895 7.407302 16 H 2.164044 3.300132 2.807605 3.691480 4.863830 17 H 2.542849 2.468888 3.082034 2.799857 5.377034 18 H 1.102163 2.081114 2.163466 3.328577 3.999753 19 H 1.934849 0.975223 2.622879 2.813737 4.344353 20 H 2.148655 3.341892 1.105742 2.080534 2.559448 21 H 3.258947 3.645348 1.923588 0.972809 2.390242 22 H 4.040394 5.044520 2.659048 3.293576 0.970308 23 H 2.805409 3.725154 2.184820 3.356957 2.092419 24 H 4.963926 4.776946 4.269514 4.178354 3.508871 11 12 13 14 15 11 C 0.000000 12 C 1.526478 0.000000 13 O 2.418467 1.218250 0.000000 14 O 2.406478 1.336358 2.241143 0.000000 15 H 6.140491 6.577689 5.990328 7.913292 0.000000 16 H 4.027158 5.093874 5.163316 6.274594 3.476174 17 H 4.576275 5.059960 4.937854 6.085624 4.496962 18 H 2.682229 3.270915 3.052308 4.587692 3.471767 19 H 3.074140 2.638114 1.895192 3.806199 4.610323 20 H 2.120069 3.452025 4.032434 4.354138 5.434303 21 H 2.471164 3.019624 3.759455 3.400908 6.970134 22 H 1.948189 3.224339 4.305861 3.477004 7.412393 23 H 1.102044 2.115549 2.742321 3.041762 5.814933 24 H 3.227888 1.860438 2.263513 0.977249 8.222180 16 17 18 19 20 16 H 0.000000 17 H 2.809604 0.000000 18 H 2.423690 3.560733 0.000000 19 H 4.050102 3.325804 2.334952 0.000000 20 H 2.401239 3.342226 2.608440 3.647422 0.000000 21 H 4.325742 3.633507 4.040895 3.639199 2.309322 22 H 4.631240 5.550794 4.134800 4.919917 2.378932 23 H 3.978821 5.105094 2.418795 3.455454 2.501404 24 H 6.917668 6.506730 5.067176 3.924339 5.159171 21 22 23 24 21 H 0.000000 22 H 2.841118 0.000000 23 H 3.509231 2.273638 0.000000 24 H 4.096621 4.450028 3.788505 0.000000 Framework group C1[X(C6H10O8)] Deg. of freedom 66 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.884158 -0.341153 -0.648115 2 8 0 -3.109416 -1.075892 1.342748 3 6 0 -3.072589 -0.279338 0.241116 4 6 0 -1.883062 0.687515 0.301733 5 8 0 -1.979732 1.671460 -0.690616 6 6 0 -0.568448 -0.118065 0.221075 7 8 0 -0.669142 -0.881557 -0.960063 8 6 0 0.663306 0.825625 0.245368 9 8 0 0.940549 1.292229 -1.059215 10 8 0 2.931362 1.252758 0.983118 11 6 0 1.958890 0.224073 0.843744 12 6 0 2.537318 -0.873855 -0.045136 13 8 0 1.891749 -1.836119 -0.421199 14 8 0 3.828260 -0.710290 -0.349387 15 1 0 -3.868379 -1.675991 1.215663 16 1 0 -1.923903 1.204998 1.267656 17 1 0 -1.816953 1.226002 -1.539833 18 1 0 -0.519977 -0.764560 1.112399 19 1 0 0.148965 -1.407711 -1.030233 20 1 0 0.406368 1.665971 0.916535 21 1 0 1.712830 1.877885 -0.975875 22 1 0 2.643776 1.830153 1.707968 23 1 0 1.737989 -0.252647 1.812475 24 1 0 4.071017 -1.471327 -0.912331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4007853 0.3677886 0.3400761 176 basis functions, 270 primitive gaussians, 176 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1009.9347007313 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: 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) (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) SCF Done: E(RPBE+HF-PBE) = -831.000079890 A.U. after 12 cycles Convg = 0.7410D-08 -V/T = 2.0074 S**2 = 0.0000 NROrb= 176 NOA= 55 NOB= 55 NVA= 121 NVB= 121 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = -65.7880 Anisotropy = 572.5128 XX= -58.0839 YX= -187.9962 ZX= -178.6959 XY= -169.5784 YY= 25.1129 ZY= 211.1374 XZ= -176.9188 YZ= 188.9230 ZZ= -164.3929 Eigenvalues: -314.5748 -198.6763 315.8872 2 O Isotropic = 169.9760 Anisotropy = 172.3143 XX= 81.4718 YX= -88.3357 ZX= -26.3768 XY= -11.8236 YY= 209.5762 ZY= -29.9516 XZ= -111.4003 YZ= -107.5861 ZZ= 218.8799 Eigenvalues: 23.1973 201.8784 284.8521 3 C Isotropic = 50.6962 Anisotropy = 84.2461 XX= 77.3897 YX= -40.0460 ZX= 17.7850 XY= -50.0968 YY= 26.3738 ZY= 52.8308 XZ= 31.6406 YZ= 64.5656 ZZ= 48.3251 Eigenvalues: -43.5425 88.7708 106.8603 4 C Isotropic = 135.0901 Anisotropy = 21.5483 XX= 138.5959 YX= 7.3358 ZX= -3.6091 XY= -2.5737 YY= 142.3604 ZY= -13.7121 XZ= 3.8441 YZ= -12.0494 ZZ= 124.3139 Eigenvalues: 117.5411 138.2735 149.4556 5 O Isotropic = 323.6019 Anisotropy = 22.6563 XX= 325.7367 YX= 14.7956 ZX= -17.4279 XY= 2.1953 YY= 323.1993 ZY= 25.4980 XZ= 0.1572 YZ= 6.8125 ZZ= 321.8696 Eigenvalues: 300.5420 331.5576 338.7060 6 C Isotropic = 138.7049 Anisotropy = 19.4920 XX= 135.6798 YX= 4.3512 ZX= -3.1632 XY= 5.6349 YY= 140.1314 ZY= 10.9689 XZ= -4.7075 YZ= 11.9214 ZZ= 140.3035 Eigenvalues: 125.0220 139.3931 151.6996 7 O Isotropic = 328.6362 Anisotropy = 78.9335 XX= 369.5469 YX= -30.6131 ZX= -7.7835 XY= -15.6651 YY= 334.7971 ZY= 29.1369 XZ= 10.1480 YZ= -7.2441 ZZ= 281.5645 Eigenvalues: 279.0119 325.6381 381.2585 8 C Isotropic = 134.4744 Anisotropy = 12.8635 XX= 133.8759 YX= 3.0848 ZX= -2.7873 XY= 1.8555 YY= 129.7062 ZY= -9.1789 XZ= 9.8060 YZ= -2.4399 ZZ= 139.8413 Eigenvalues: 125.3951 134.9782 143.0501 9 O Isotropic = 311.4514 Anisotropy = 33.5521 XX= 329.7546 YX= 1.0996 ZX= -24.7982 XY= 1.6650 YY= 298.2519 ZY= 19.3706 XZ= 4.5852 YZ= 5.6430 ZZ= 306.3476 Eigenvalues: 287.9035 312.6312 333.8195 10 O Isotropic = 306.9067 Anisotropy = 93.2301 XX= 298.1767 YX= -43.8060 ZX= -22.7228 XY= 0.3148 YY= 327.3658 ZY= 40.4076 XZ= -13.9248 YZ= 46.7714 ZZ= 295.1776 Eigenvalues: 264.5354 287.1245 369.0601 11 C Isotropic = 132.5566 Anisotropy = 21.7771 XX= 139.4106 YX= 4.0170 ZX= 13.0734 XY= 5.9077 YY= 137.5289 ZY= 7.3845 XZ= 7.5260 YZ= -2.9262 ZZ= 120.7303 Eigenvalues: 116.1664 134.4288 147.0747 12 C Isotropic = 46.1686 Anisotropy = 98.1138 XX= -3.6951 YX= 30.7093 ZX= 57.4595 XY= 3.1639 YY= 67.5433 ZY= -29.1044 XZ= 42.6438 YZ= -35.8424 ZZ= 74.6577 Eigenvalues: -36.6878 63.6159 111.5779 13 O Isotropic = -22.0914 Anisotropy = 486.7735 XX= -174.1227 YX= -76.2630 ZX= 92.4237 XY= -107.5390 YY= -46.4612 ZY= -188.5346 XZ= 81.9037 YZ= -196.2741 ZZ= 154.3096 Eigenvalues: -222.9791 -145.7194 302.4243 14 O Isotropic = 140.9692 Anisotropy = 149.9527 XX= 238.0872 YX= -64.9346 ZX= -51.7065 XY= 34.4051 YY= 36.6721 ZY= -119.9039 XZ= 19.4566 YZ= -80.5613 ZZ= 148.1484 Eigenvalues: -24.0150 205.9850 240.9377 15 H Isotropic = 26.8440 Anisotropy = 13.8277 XX= 28.2466 YX= 4.2299 ZX= -3.4260 XY= 6.6970 YY= 30.3336 ZY= -0.3450 XZ= -5.7134 YZ= -2.6141 ZZ= 21.9517 Eigenvalues: 19.3667 25.1027 36.0624 16 H Isotropic = 28.0776 Anisotropy = 5.6613 XX= 26.2454 YX= -0.4305 ZX= -1.1943 XY= -0.0033 YY= 27.3233 ZY= 1.2812 XZ= -2.1666 YZ= 2.1055 ZZ= 30.6640 Eigenvalues: 25.5881 26.7929 31.8518 17 H Isotropic = 30.1269 Anisotropy = 14.7800 XX= 24.8211 YX= -2.3760 ZX= -0.9269 XY= -3.3086 YY= 26.1568 ZY= 3.6431 XZ= -0.5763 YZ= 1.4335 ZZ= 39.4029 Eigenvalues: 22.5079 27.8927 39.9802 18 H Isotropic = 28.0299 Anisotropy = 4.1844 XX= 29.0403 YX= 1.2226 ZX= 0.0760 XY= 0.2136 YY= 25.8629 ZY= -2.1159 XZ= -0.7179 YZ= -3.0475 ZZ= 29.1864 Eigenvalues: 24.4047 28.8655 30.8195 19 H Isotropic = 29.1645 Anisotropy = 24.8611 XX= 38.9139 YX= -10.0447 ZX= -0.6511 XY= -11.2076 YY= 28.2561 ZY= 5.6891 XZ= 1.2760 YZ= 5.0430 ZZ= 20.3234 Eigenvalues: 16.1023 25.6525 45.7386 20 H Isotropic = 28.6042 Anisotropy = 4.6368 XX= 29.8144 YX= -0.6526 ZX= -0.0625 XY= -0.1199 YY= 27.2857 ZY= 2.9258 XZ= -0.8215 YZ= 3.9546 ZZ= 28.7126 Eigenvalues: 24.4857 29.6316 31.6955 21 H Isotropic = 30.3059 Anisotropy = 18.2328 XX= 34.6944 YX= 9.7930 ZX= 2.0582 XY= 9.1933 YY= 30.4226 ZY= -5.3089 XZ= 0.9459 YZ= -3.7014 ZZ= 25.8007 Eigenvalues: 19.5759 28.8807 42.4611 22 H Isotropic = 32.1985 Anisotropy = 18.7689 XX= 28.4108 YX= 0.7405 ZX= -2.3856 XY= 0.3488 YY= 33.9072 ZY= 10.5909 XZ= -0.3741 YZ= 10.5987 ZZ= 34.2773 Eigenvalues: 23.1457 28.7386 44.7111 23 H Isotropic = 27.8912 Anisotropy = 4.8470 XX= 26.6116 YX= 2.2055 ZX= 0.9043 XY= 1.6077 YY= 26.7071 ZY= -1.6196 XZ= 0.3105 YZ= -2.0406 ZZ= 30.3550 Eigenvalues: 24.2564 28.2947 31.1226 24 H Isotropic = 25.7153 Anisotropy = 13.0017 XX= 26.7483 YX= -7.5092 ZX= -4.9682 XY= -5.0759 YY= 24.0693 ZY= 1.5161 XZ= -3.4570 YZ= 2.3811 ZZ= 26.3284 Eigenvalues: 18.7609 24.0020 34.3831 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19306 -19.15628 -19.14428 -19.14248 -19.11715 Alpha occ. eigenvalues -- -19.10389 -19.10042 -19.09839 -10.34209 -10.29892 Alpha occ. eigenvalues -- -10.26689 -10.24691 -10.23604 -10.23512 -1.18111 Alpha occ. eigenvalues -- -1.13983 -1.09281 -1.08666 -1.06660 -1.05385 Alpha occ. eigenvalues -- -1.04461 -1.03127 -0.81824 -0.78211 -0.72744 Alpha occ. eigenvalues -- -0.66221 -0.62009 -0.60770 -0.56561 -0.56109 Alpha occ. eigenvalues -- -0.54903 -0.53720 -0.51856 -0.49986 -0.49582 Alpha occ. eigenvalues -- -0.47864 -0.47371 -0.45758 -0.45203 -0.43870 Alpha occ. eigenvalues -- -0.41450 -0.40518 -0.39460 -0.38260 -0.36143 Alpha occ. eigenvalues -- -0.34783 -0.34294 -0.32503 -0.31452 -0.31089 Alpha occ. eigenvalues -- -0.30813 -0.28663 -0.27739 -0.26386 -0.25352 Alpha virt. eigenvalues -- -0.01078 0.02961 0.07601 0.09719 0.11599 Alpha virt. eigenvalues -- 0.12023 0.13683 0.14326 0.15987 0.17827 Alpha virt. eigenvalues -- 0.19062 0.19945 0.20967 0.22757 0.24427 Alpha virt. eigenvalues -- 0.25128 0.27166 0.28343 0.29621 0.31305 Alpha virt. eigenvalues -- 0.32311 0.35699 0.38892 0.45210 0.47294 Alpha virt. eigenvalues -- 0.68564 0.69114 0.70625 0.71619 0.73538 Alpha virt. eigenvalues -- 0.76075 0.76343 0.77354 0.80076 0.81171 Alpha virt. eigenvalues -- 0.83272 0.84464 0.86692 0.89921 0.91542 Alpha virt. eigenvalues -- 0.94073 0.94742 0.96063 0.98217 0.98961 Alpha virt. eigenvalues -- 1.01744 1.03614 1.06258 1.08903 1.10413 Alpha virt. eigenvalues -- 1.11764 1.23088 1.23944 1.27357 1.37070 Alpha virt. eigenvalues -- 1.44986 1.45542 1.50215 1.50700 1.53230 Alpha virt. eigenvalues -- 1.53816 1.57809 1.58283 1.59427 1.60209 Alpha virt. eigenvalues -- 1.61515 1.62805 1.63172 1.63697 1.65061 Alpha virt. eigenvalues -- 1.65900 1.66573 1.69114 1.70806 1.71576 Alpha virt. eigenvalues -- 1.74859 1.80035 1.81128 1.89386 1.92232 Alpha virt. eigenvalues -- 1.96749 2.00941 2.05498 2.06435 2.07338 Alpha virt. eigenvalues -- 2.08222 2.08981 2.09900 2.14296 2.16010 Alpha virt. eigenvalues -- 2.18390 2.23816 2.25303 2.28276 2.32643 Alpha virt. eigenvalues -- 2.34581 2.36094 2.40788 2.45089 2.46624 Alpha virt. eigenvalues -- 2.48759 2.51066 2.57549 2.60574 2.63988 Alpha virt. eigenvalues -- 2.66935 2.71945 2.74998 2.78849 2.79482 Alpha virt. eigenvalues -- 2.82380 2.84678 2.86833 3.10943 3.14224 Alpha virt. eigenvalues -- 3.18250 3.25550 3.27991 3.34756 3.53845 Alpha virt. eigenvalues -- 3.63967 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.485103 2 O -0.482864 3 C 0.655469 4 C 0.014453 5 O -0.470029 6 C 0.064868 7 O -0.493724 8 C 0.083232 9 O -0.466834 10 O -0.464642 11 C -0.048381 12 C 0.709823 13 O -0.519115 14 O -0.440668 15 H 0.283366 16 H 0.193087 17 H 0.277235 18 H 0.153564 19 H 0.273745 20 H 0.149546 21 H 0.263010 22 H 0.267783 23 H 0.189004 24 H 0.293177 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.485103 2 O -0.199499 3 C 0.655469 4 C 0.207540 5 O -0.192794 6 C 0.218432 7 O -0.219979 8 C 0.232777 9 O -0.203824 10 O -0.196859 11 C 0.140623 12 C 0.709823 13 O -0.519115 14 O -0.147491 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3205.3027 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0802 Y= -0.6161 Z= 3.6296 Tot= 5.4956 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H10O8\MILO\26-Sep-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\D_saccharate_668181\\0 ,1\O,0,3.1643271769,1.0346682693,-2.1306381165\O,0,3.0159604606,-1.130 1217538,-1.5019289602\C,0,2.4910733386,0.0795785125,-1.8344456043\C,0, 0.9581238633,0.045423711,-1.7859394307\O,0,0.4078295173,1.1961533353,- 2.3649444775\C,0,0.5002412793,-0.1692573945,-0.327195919\O,0,1.1069281 87,0.8669691385,0.4119329743\C,0,-1.0483808319,-0.1768494185,-0.226844 5776\O,0,-1.5323119192,1.1463488828,-0.1197058494\O,0,-3.0547561566,-1 .0933552122,0.7757868259\C,0,-1.6426338327,-1.0184377912,0.9294630209\ C,0,-1.3343513241,-0.4057036301,2.2931539047\O,0,-0.206274808,-0.12655 30426,2.6587388944\O,0,-2.4064285734,-0.2327211763,3.0719856063\H,0,3. 9851447303,-1.0189807352,-1.5269039011\H,0,0.6250313479,-0.8057544255, -2.3917506925\H,0,0.5989123062,1.9311181653,-1.7571489506\H,0,0.867320 9499,-1.1576168774,-0.0060093612\H,0,0.8387950807,0.7486497645,1.34207 58088\H,0,-1.4239848267,-0.6588244162,-1.1484117622\H,0,-2.5009601744, 1.0739425904,-0.0664644362\H,0,-3.2356361425,-1.6692999639,0.016137137 4\H,0,-1.1863055186,-2.0215461335,0.9356992444\H,0,-2.0749437858,0.158 6805673,3.903813369\\Version=IA64L-G03RevC.02\State=1-A\HF=-831.000079 9\RMSD=7.410e-09\Dipole=-1.0837825,-1.6280445,0.921791\PG=C01 [X(C6H10 O8)]\\@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 1 minutes 40.5 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 19:36:58 2006.