Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-9799.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 9800. 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 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------- adonitol_841607 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.0019 -1.5615 -1.6216 O 1.3653 -2.3871 -0.5501 O -2.5774 0.4001 -0.5585 O 3.1685 -0.882 0.7741 O -1.7499 2.6151 0.7937 C -0.5102 -0.8419 -0.4857 C 1.0441 -0.9934 -0.5136 C -1.1585 0.5773 -0.5123 C 1.8347 -0.3908 0.6738 C -0.8425 1.5239 0.6745 H -1.9782 -1.5826 -1.5355 H -2.9574 1.2955 -0.6805 H 0.9834 -2.734 -1.3835 H -1.4094 3.1407 1.5496 H 3.5585 -0.3897 1.5283 H -0.8818 -1.3702 0.3969 H 1.4315 -0.5565 -1.4381 H -0.874 1.0798 -1.4408 H -0.8512 0.9768 1.6196 H 0.1326 1.9881 0.5387 H 1.3295 -0.5928 1.6209 H 1.9445 0.6851 0.5502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4317 estimate D2E/DX2 ! ! R2 R(1,11) 0.9803 estimate D2E/DX2 ! ! R3 R(2,7) 1.4307 estimate D2E/DX2 ! ! R4 R(2,13) 0.9802 estimate D2E/DX2 ! ! R5 R(3,8) 1.4307 estimate D2E/DX2 ! ! R6 R(3,12) 0.9803 estimate D2E/DX2 ! ! R7 R(4,9) 1.4249 estimate D2E/DX2 ! ! R8 R(4,15) 0.9815 estimate D2E/DX2 ! ! R9 R(5,10) 1.4242 estimate D2E/DX2 ! ! R10 R(5,14) 0.9816 estimate D2E/DX2 ! ! R11 R(6,7) 1.5619 estimate D2E/DX2 ! ! R12 R(6,8) 1.5605 estimate D2E/DX2 ! ! R13 R(6,16) 1.0937 estimate D2E/DX2 ! ! R14 R(7,9) 1.5486 estimate D2E/DX2 ! ! R15 R(7,17) 1.0935 estimate D2E/DX2 ! ! R16 R(8,10) 1.5506 estimate D2E/DX2 ! ! R17 R(8,18) 1.0934 estimate D2E/DX2 ! ! R18 R(9,21) 1.0923 estimate D2E/DX2 ! ! R19 R(9,22) 1.0885 estimate D2E/DX2 ! ! R20 R(10,19) 1.0921 estimate D2E/DX2 ! ! R21 R(10,20) 1.0885 estimate D2E/DX2 ! ! A1 A(6,1,11) 106.4489 estimate D2E/DX2 ! ! A2 A(7,2,13) 106.1995 estimate D2E/DX2 ! ! A3 A(8,3,12) 105.9817 estimate D2E/DX2 ! ! A4 A(9,4,15) 104.6632 estimate D2E/DX2 ! ! A5 A(10,5,14) 104.6963 estimate D2E/DX2 ! ! A6 A(1,6,7) 106.1905 estimate D2E/DX2 ! ! A7 A(1,6,8) 107.5117 estimate D2E/DX2 ! ! A8 A(1,6,16) 106.3066 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0881 estimate D2E/DX2 ! ! A10 A(7,6,16) 107.7985 estimate D2E/DX2 ! ! A11 A(8,6,16) 108.1742 estimate D2E/DX2 ! ! A12 A(2,7,6) 108.5634 estimate D2E/DX2 ! ! A13 A(2,7,9) 106.4998 estimate D2E/DX2 ! ! A14 A(2,7,17) 106.7451 estimate D2E/DX2 ! ! A15 A(6,7,9) 117.1681 estimate D2E/DX2 ! ! A16 A(6,7,17) 109.2025 estimate D2E/DX2 ! ! A17 A(9,7,17) 108.1757 estimate D2E/DX2 ! ! A18 A(3,8,6) 107.4537 estimate D2E/DX2 ! ! A19 A(3,8,10) 107.6043 estimate D2E/DX2 ! ! A20 A(3,8,18) 106.7115 estimate D2E/DX2 ! ! A21 A(6,8,10) 117.2249 estimate D2E/DX2 ! ! A22 A(6,8,18) 108.9254 estimate D2E/DX2 ! ! A23 A(10,8,18) 108.4429 estimate D2E/DX2 ! ! A24 A(4,9,7) 113.4357 estimate D2E/DX2 ! ! A25 A(4,9,21) 107.9487 estimate D2E/DX2 ! ! A26 A(4,9,22) 104.7319 estimate D2E/DX2 ! ! A27 A(7,9,21) 110.9017 estimate D2E/DX2 ! ! A28 A(7,9,22) 110.4292 estimate D2E/DX2 ! ! A29 A(21,9,22) 109.1417 estimate D2E/DX2 ! ! A30 A(5,10,8) 113.7004 estimate D2E/DX2 ! ! A31 A(5,10,19) 107.8386 estimate D2E/DX2 ! ! A32 A(5,10,20) 104.7417 estimate D2E/DX2 ! ! A33 A(8,10,19) 110.7885 estimate D2E/DX2 ! ! A34 A(8,10,20) 110.3299 estimate D2E/DX2 ! ! A35 A(19,10,20) 109.1938 estimate D2E/DX2 ! ! D1 D(11,1,6,7) 171.7805 estimate D2E/DX2 ! ! D2 D(11,1,6,8) -58.5011 estimate D2E/DX2 ! ! D3 D(11,1,6,16) 57.1619 estimate D2E/DX2 ! ! D4 D(13,2,7,6) 62.0251 estimate D2E/DX2 ! ! D5 D(13,2,7,9) -170.9742 estimate D2E/DX2 ! ! D6 D(13,2,7,17) -55.5793 estimate D2E/DX2 ! ! D7 D(12,3,8,6) -173.5348 estimate D2E/DX2 ! ! D8 D(12,3,8,10) 59.3881 estimate D2E/DX2 ! ! D9 D(12,3,8,18) -56.8309 estimate D2E/DX2 ! ! D10 D(15,4,9,7) 177.2387 estimate D2E/DX2 ! ! D11 D(15,4,9,21) -59.4525 estimate D2E/DX2 ! ! D12 D(15,4,9,22) 56.7516 estimate D2E/DX2 ! ! D13 D(14,5,10,8) -177.6588 estimate D2E/DX2 ! ! D14 D(14,5,10,19) 59.0803 estimate D2E/DX2 ! ! D15 D(14,5,10,20) -57.1384 estimate D2E/DX2 ! ! D16 D(1,6,7,2) -55.0502 estimate D2E/DX2 ! ! D17 D(1,6,7,9) -175.6547 estimate D2E/DX2 ! ! D18 D(1,6,7,17) 60.9769 estimate D2E/DX2 ! ! D19 D(8,6,7,2) -177.0792 estimate D2E/DX2 ! ! D20 D(8,6,7,9) 62.3163 estimate D2E/DX2 ! ! D21 D(8,6,7,17) -61.0521 estimate D2E/DX2 ! ! D22 D(16,6,7,2) 58.5456 estimate D2E/DX2 ! ! D23 D(16,6,7,9) -62.0589 estimate D2E/DX2 ! ! D24 D(16,6,7,17) 174.5727 estimate D2E/DX2 ! ! D25 D(1,6,8,3) 55.2367 estimate D2E/DX2 ! ! D26 D(1,6,8,10) 176.4546 estimate D2E/DX2 ! ! D27 D(1,6,8,18) -60.0064 estimate D2E/DX2 ! ! D28 D(7,6,8,3) 176.6178 estimate D2E/DX2 ! ! D29 D(7,6,8,10) -62.1642 estimate D2E/DX2 ! ! D30 D(7,6,8,18) 61.3747 estimate D2E/DX2 ! ! D31 D(16,6,8,3) -59.1859 estimate D2E/DX2 ! ! D32 D(16,6,8,10) 62.032 estimate D2E/DX2 ! ! D33 D(16,6,8,18) -174.429 estimate D2E/DX2 ! ! D34 D(2,7,9,4) 41.672 estimate D2E/DX2 ! ! D35 D(2,7,9,21) -80.0014 estimate D2E/DX2 ! ! D36 D(2,7,9,22) 158.8801 estimate D2E/DX2 ! ! D37 D(6,7,9,4) 163.3554 estimate D2E/DX2 ! ! D38 D(6,7,9,21) 41.682 estimate D2E/DX2 ! ! D39 D(6,7,9,22) -79.4365 estimate D2E/DX2 ! ! D40 D(17,7,9,4) -72.754 estimate D2E/DX2 ! ! D41 D(17,7,9,21) 165.5726 estimate D2E/DX2 ! ! D42 D(17,7,9,22) 44.4541 estimate D2E/DX2 ! ! D43 D(3,8,10,5) -41.2826 estimate D2E/DX2 ! ! D44 D(3,8,10,19) 80.352 estimate D2E/DX2 ! ! D45 D(3,8,10,20) -158.6055 estimate D2E/DX2 ! ! D46 D(6,8,10,5) -162.422 estimate D2E/DX2 ! ! D47 D(6,8,10,19) -40.7874 estimate D2E/DX2 ! ! D48 D(6,8,10,20) 80.2552 estimate D2E/DX2 ! ! D49 D(18,8,10,5) 73.794 estimate D2E/DX2 ! ! D50 D(18,8,10,19) -164.5714 estimate D2E/DX2 ! ! D51 D(18,8,10,20) -43.5288 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 117 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.726420 0.000000 3 O 2.731347 4.828399 0.000000 4 O 4.857297 2.696361 6.036139 0.000000 5 O 4.882332 6.044193 2.723862 6.034961 0.000000 6 C 1.431734 2.430903 2.412712 3.888642 3.889032 7 C 2.395103 1.430700 3.880608 2.486696 4.747288 8 C 2.414443 3.893413 1.430668 4.744187 2.491590 9 C 3.832192 2.388196 4.648732 1.424907 4.679655 10 C 3.849309 4.655099 2.406885 4.678290 1.424184 11 H 0.980316 3.577321 2.290124 5.684506 4.806036 12 H 3.587771 5.680166 0.980319 6.662133 2.317901 13 H 2.317944 0.980175 4.814821 3.586057 6.389366 14 H 5.686233 6.531789 3.649548 6.143345 0.981621 15 H 5.665001 3.622082 6.528996 0.981467 6.143905 16 H 2.031099 2.642036 2.630933 4.097017 4.098007 17 H 2.639154 2.035687 4.214268 2.831422 5.016102 18 H 2.650568 4.222228 2.035195 5.009616 2.849094 19 H 4.119594 4.575619 2.838392 4.508658 2.042988 20 H 4.307394 4.674121 3.327115 4.184445 2.000490 21 H 4.109454 2.816742 4.582521 2.045147 4.523006 22 H 4.294788 3.314294 4.664549 2.001027 4.175259 6 7 8 9 10 6 C 0.000000 7 C 1.561915 0.000000 8 C 1.560490 2.705281 0.000000 9 C 2.654522 1.548578 3.362038 0.000000 10 C 2.655842 3.362684 1.550613 3.291425 0.000000 11 H 1.950831 3.244339 2.526661 4.565041 3.977971 12 H 3.255029 4.612908 1.944259 5.257562 2.522101 13 H 2.572339 1.946818 4.038741 3.232303 5.069417 14 H 4.562029 5.231371 3.299303 4.874700 1.923855 15 H 4.562346 3.294847 5.229649 1.923969 4.874386 16 H 1.093696 2.163349 2.167017 2.900909 2.907649 17 H 2.181449 1.093463 2.975014 2.156420 3.736605 18 H 2.176579 2.972703 1.093416 3.737814 2.161645 19 H 2.802898 3.467621 2.190669 3.158944 1.092066 20 H 3.077578 3.290518 2.182177 2.928235 1.088459 21 H 2.807901 2.190439 3.479917 1.092259 3.177055 22 H 3.070891 2.181686 3.281636 1.088528 2.913143 11 12 13 14 15 11 H 0.000000 12 H 3.158056 0.000000 13 H 3.181179 5.679875 0.000000 14 H 5.670180 3.282440 6.988610 0.000000 15 H 6.439327 7.083477 4.539324 6.094605 0.000000 16 H 2.231900 3.546105 2.916975 4.685648 4.685905 17 H 3.562081 4.823516 2.223799 5.537721 3.653968 18 H 2.883852 2.228259 4.242439 3.671029 5.533719 19 H 4.216078 3.134981 5.114138 2.235833 4.617479 20 H 4.637637 3.393264 5.168843 2.174435 4.286028 21 H 4.677974 5.219160 3.705529 4.630948 2.240149 22 H 4.988004 5.090760 4.043903 4.275210 2.171836 16 17 18 19 20 16 H 0.000000 17 H 3.062791 0.000000 18 H 3.062630 2.827157 0.000000 19 H 2.646571 4.112330 3.062218 0.000000 20 H 3.511025 3.474172 2.399307 1.777339 0.000000 21 H 2.644310 3.060915 4.126380 2.686838 3.043809 22 H 3.497961 2.399599 3.473300 3.007431 2.231798 21 22 21 H 0.000000 22 H 1.776978 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.037371 2.263632 0.183453 2 8 0 2.441439 1.053299 -0.251187 3 8 0 -2.386875 1.081773 -0.248400 4 8 0 3.032140 -1.558704 0.063262 5 8 0 -3.002810 -1.554400 0.052675 6 6 0 0.017102 0.883357 -0.196405 7 6 0 1.370424 0.276844 0.293740 8 6 0 -1.334853 0.280303 0.297226 9 6 0 1.661309 -1.197419 -0.080461 10 6 0 -1.630107 -1.196287 -0.072787 11 1 0 -0.745321 2.678589 -0.236339 12 1 0 -3.215982 0.751316 0.157069 13 1 0 2.333935 1.958426 0.109273 14 1 0 -3.032621 -2.509389 -0.172461 15 1 0 3.061969 -2.514059 -0.159636 16 1 0 0.019429 0.865739 -1.289957 17 1 0 1.434139 0.371668 1.381219 18 1 0 -1.392994 0.382782 1.384275 19 1 0 -1.321587 -1.407906 -1.098770 20 1 0 -1.105632 -1.867958 0.604359 21 1 0 1.365217 -1.403480 -1.111431 22 1 0 1.126089 -1.871313 0.586097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7304552 0.7820280 0.5554175 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 596.5559359816 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -573.786120934 A.U. after 13 cycles Convg = 0.3310D-08 -V/T = 2.0089 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15989 -19.15211 -19.14817 -19.13930 -19.13168 Alpha occ. eigenvalues -- -10.24810 -10.24621 -10.24286 -10.24175 -10.23565 Alpha occ. eigenvalues -- -1.04245 -1.02845 -1.01654 -1.00757 -0.99166 Alpha occ. eigenvalues -- -0.77539 -0.72781 -0.67545 -0.61573 -0.57904 Alpha occ. eigenvalues -- -0.54262 -0.52673 -0.50634 -0.50454 -0.48469 Alpha occ. eigenvalues -- -0.46879 -0.44445 -0.43916 -0.41651 -0.41057 Alpha occ. eigenvalues -- -0.39829 -0.36204 -0.34751 -0.34136 -0.33500 Alpha occ. eigenvalues -- -0.31966 -0.28400 -0.27367 -0.27135 -0.26052 Alpha occ. eigenvalues -- -0.25616 Alpha virt. eigenvalues -- 0.03963 0.05997 0.07453 0.09049 0.10198 Alpha virt. eigenvalues -- 0.10725 0.13074 0.14279 0.16273 0.17109 Alpha virt. eigenvalues -- 0.17197 0.18231 0.19611 0.19911 0.21899 Alpha virt. eigenvalues -- 0.23268 0.24665 0.25088 0.29016 0.29890 Alpha virt. eigenvalues -- 0.32324 0.51028 0.52645 0.54802 0.56004 Alpha virt. eigenvalues -- 0.56210 0.58576 0.62404 0.66037 0.66427 Alpha virt. eigenvalues -- 0.67801 0.69573 0.69982 0.71650 0.78338 Alpha virt. eigenvalues -- 0.78754 0.79390 0.80722 0.81309 0.83008 Alpha virt. eigenvalues -- 0.84143 0.84217 0.86098 0.88627 0.89001 Alpha virt. eigenvalues -- 0.90157 0.91786 0.92045 0.93358 0.96553 Alpha virt. eigenvalues -- 0.97740 0.98566 1.00133 1.02644 1.02984 Alpha virt. eigenvalues -- 1.06488 1.07528 1.10459 1.10905 1.14559 Alpha virt. eigenvalues -- 1.15759 1.20044 1.24276 1.27295 1.30678 Alpha virt. eigenvalues -- 1.31399 1.36731 1.40262 1.41477 1.44566 Alpha virt. eigenvalues -- 1.49920 1.51442 1.56407 1.58172 1.62943 Alpha virt. eigenvalues -- 1.66947 1.68370 1.69292 1.71168 1.73117 Alpha virt. eigenvalues -- 1.75125 1.76076 1.77870 1.78676 1.82703 Alpha virt. eigenvalues -- 1.83975 1.86936 1.89218 1.92427 1.93412 Alpha virt. eigenvalues -- 1.99939 2.02391 2.05052 2.08782 2.13046 Alpha virt. eigenvalues -- 2.13784 2.14009 2.15247 2.16040 2.16983 Alpha virt. eigenvalues -- 2.25834 2.26949 2.31307 2.34958 2.36315 Alpha virt. eigenvalues -- 2.38030 2.38967 2.42477 2.45950 2.47458 Alpha virt. eigenvalues -- 2.48750 2.51042 2.52428 2.56405 2.64405 Alpha virt. eigenvalues -- 2.66895 2.69866 2.80840 2.82279 2.92111 Alpha virt. eigenvalues -- 2.95366 2.97261 2.97401 3.69102 3.78580 Alpha virt. eigenvalues -- 3.80705 3.82174 3.86998 4.20681 4.28577 Alpha virt. eigenvalues -- 4.35796 4.57547 4.58595 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.654465 2 O -0.619919 3 O -0.650429 4 O -0.608431 5 O -0.640882 6 C 0.109117 7 C 0.118406 8 C 0.105916 9 C -0.034874 10 C -0.041504 11 H 0.416209 12 H 0.417166 13 H 0.405991 14 H 0.401776 15 H 0.388669 16 H 0.133590 17 H 0.129023 18 H 0.129146 19 H 0.128430 20 H 0.123648 21 H 0.123222 22 H 0.120195 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.238256 2 O -0.213928 3 O -0.233263 4 O -0.219762 5 O -0.239106 6 C 0.242707 7 C 0.247429 8 C 0.235062 9 C 0.208543 10 C 0.210574 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1941.8197 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6257 Y= -3.1232 Z= 0.2126 Tot= 4.0858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.034305255 RMS 0.007368189 Step number 1 out of a maximum of 117 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 0.00230 0.01272 Eigenvalues --- 0.01286 0.01286 0.01362 0.01372 0.03360 Eigenvalues --- 0.03640 0.03647 0.04600 0.04647 0.04663 Eigenvalues --- 0.04667 0.04668 0.05517 0.05526 0.08032 Eigenvalues --- 0.08033 0.08384 0.11900 0.11922 0.14018 Eigenvalues --- 0.14035 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17533 0.17564 0.18100 0.19587 Eigenvalues --- 0.19589 0.19600 0.22098 0.22106 0.26663 Eigenvalues --- 0.26778 0.27599 0.27772 0.34389 0.34416 Eigenvalues --- 0.34421 0.34553 0.34575 0.34983 0.34991 Eigenvalues --- 0.40741 0.40889 0.40893 0.41730 0.41836 Eigenvalues --- 0.51071 0.51101 0.51323 0.51323 0.51351 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=1.979D+00 exceeds max=3.000D-01 adjusted using Lamda=-7.853D-02. Angle between NR and scaled steps= 62.75 degrees. Angle between quadratic step and forces= 24.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06754824 RMS(Int)= 0.00223440 Iteration 2 RMS(Cart)= 0.00294993 RMS(Int)= 0.00072725 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00072725 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70558 -0.00367 0.00000 -0.00755 -0.00755 2.69803 R2 1.85253 -0.00905 0.00000 -0.01530 -0.01530 1.83723 R3 2.70363 -0.00636 0.00000 -0.01305 -0.01305 2.69058 R4 1.85226 -0.00885 0.00000 -0.01495 -0.01495 1.83731 R5 2.70357 0.00160 0.00000 0.00328 0.00328 2.70685 R6 1.85253 -0.00967 0.00000 -0.01634 -0.01634 1.83620 R7 2.69268 0.00377 0.00000 0.00761 0.00761 2.70029 R8 1.85470 -0.01204 0.00000 -0.02042 -0.02042 1.83428 R9 2.69132 0.00836 0.00000 0.01682 0.01682 2.70813 R10 1.85500 -0.01326 0.00000 -0.02250 -0.02250 1.83249 R11 2.95159 -0.01689 0.00000 -0.04893 -0.04893 2.90267 R12 2.94890 -0.01728 0.00000 -0.04989 -0.04989 2.89901 R13 2.06679 0.00519 0.00000 0.01229 0.01229 2.07907 R14 2.92639 -0.01456 0.00000 -0.04086 -0.04086 2.88553 R15 2.06634 0.00547 0.00000 0.01293 0.01293 2.07928 R16 2.93023 -0.01404 0.00000 -0.03961 -0.03961 2.89063 R17 2.06626 0.00539 0.00000 0.01276 0.01276 2.07902 R18 2.06407 0.00630 0.00000 0.01486 0.01486 2.07893 R19 2.05702 0.00757 0.00000 0.01768 0.01768 2.07470 R20 2.06371 0.00592 0.00000 0.01395 0.01395 2.07766 R21 2.05689 0.00770 0.00000 0.01798 0.01798 2.07487 A1 1.85788 -0.00352 0.00000 -0.01475 -0.01475 1.84314 A2 1.85353 -0.00322 0.00000 -0.01352 -0.01352 1.84001 A3 1.84973 0.00109 0.00000 0.00459 0.00459 1.85431 A4 1.82672 0.00406 0.00000 0.01701 0.01701 1.84373 A5 1.82729 0.00741 0.00000 0.03108 0.03108 1.85838 A6 1.85337 -0.00540 0.00000 -0.02729 -0.02741 1.82597 A7 1.87643 0.00206 0.00000 0.00213 0.00165 1.87808 A8 1.85540 0.00477 0.00000 0.03714 0.03720 1.89260 A9 2.09593 -0.00089 0.00000 -0.01075 -0.01096 2.08497 A10 1.88144 0.00119 0.00000 0.00566 0.00585 1.88729 A11 1.88800 -0.00094 0.00000 -0.00041 -0.00051 1.88749 A12 1.89479 -0.00223 0.00000 -0.01398 -0.01395 1.88084 A13 1.85877 0.00410 0.00000 0.01341 0.01285 1.87162 A14 1.86305 0.00321 0.00000 0.03196 0.03172 1.89478 A15 2.04497 -0.00654 0.00000 -0.03080 -0.03090 2.01407 A16 1.90594 -0.00010 0.00000 -0.00746 -0.00734 1.89861 A17 1.88802 0.00250 0.00000 0.01332 0.01282 1.90084 A18 1.87542 -0.01017 0.00000 -0.04702 -0.04684 1.82859 A19 1.87805 0.00755 0.00000 0.02629 0.02553 1.90358 A20 1.86247 0.00424 0.00000 0.03332 0.03289 1.89535 A21 2.04596 -0.00141 0.00000 -0.01211 -0.01204 2.03392 A22 1.90111 0.00089 0.00000 -0.00176 -0.00146 1.89965 A23 1.89268 -0.00049 0.00000 0.00600 0.00552 1.89821 A24 1.97983 -0.02330 0.00000 -0.07589 -0.07574 1.90408 A25 1.88406 0.01242 0.00000 0.04897 0.04760 1.93166 A26 1.82792 0.01657 0.00000 0.07421 0.07294 1.90086 A27 1.93560 0.00062 0.00000 -0.01092 -0.01055 1.92505 A28 1.92735 -0.00348 0.00000 -0.02521 -0.02439 1.90296 A29 1.90488 -0.00134 0.00000 -0.00416 -0.00603 1.89885 A30 1.98445 -0.03431 0.00000 -0.11423 -0.11414 1.87031 A31 1.88214 0.01559 0.00000 0.05507 0.05281 1.93495 A32 1.82809 0.01909 0.00000 0.08036 0.07903 1.90712 A33 1.93362 0.00303 0.00000 -0.00348 -0.00299 1.93063 A34 1.92562 0.00099 0.00000 -0.00585 -0.00432 1.92130 A35 1.90579 -0.00279 0.00000 -0.00448 -0.00635 1.89944 D1 2.99814 0.00295 0.00000 0.02995 0.02976 3.02790 D2 -1.02104 -0.00034 0.00000 0.00033 0.00025 -1.02079 D3 0.99766 0.00189 0.00000 0.01908 0.01934 1.01701 D4 1.08254 0.00033 0.00000 -0.00964 -0.00960 1.07294 D5 -2.98406 -0.00643 0.00000 -0.04747 -0.04774 -3.03180 D6 -0.97004 -0.00011 0.00000 -0.01082 -0.01058 -0.98062 D7 -3.02875 -0.00219 0.00000 -0.02480 -0.02468 -3.05344 D8 1.03652 0.00122 0.00000 0.00325 0.00376 1.04027 D9 -0.99189 -0.00404 0.00000 -0.03331 -0.03393 -1.02582 D10 3.09340 -0.00019 0.00000 0.00173 0.00133 3.09473 D11 -1.03764 -0.00598 0.00000 -0.02746 -0.02963 -1.06727 D12 0.99050 0.00623 0.00000 0.02634 0.02892 1.01942 D13 -3.10073 -0.00088 0.00000 -0.00883 -0.00823 -3.10896 D14 1.03115 0.00685 0.00000 0.03195 0.03466 1.06580 D15 -0.99725 -0.00633 0.00000 -0.02706 -0.03037 -1.02762 D16 -0.96081 -0.00313 0.00000 -0.03390 -0.03361 -0.99442 D17 -3.06575 -0.00224 0.00000 -0.01913 -0.01907 -3.08482 D18 1.06425 -0.00060 0.00000 -0.00762 -0.00758 1.05666 D19 -3.09061 -0.00061 0.00000 -0.00560 -0.00557 -3.09618 D20 1.08762 0.00027 0.00000 0.00917 0.00898 1.09660 D21 -1.06556 0.00191 0.00000 0.02069 0.02046 -1.04510 D22 1.02181 0.00030 0.00000 -0.00179 -0.00164 1.02018 D23 -1.08313 0.00119 0.00000 0.01297 0.01291 -1.07022 D24 3.04687 0.00283 0.00000 0.02449 0.02439 3.07126 D25 0.96406 0.00358 0.00000 0.03408 0.03392 0.99798 D26 3.07971 0.00449 0.00000 0.02315 0.02340 3.10312 D27 -1.04731 0.00351 0.00000 0.02067 0.02065 -1.02666 D28 3.08256 -0.00263 0.00000 -0.00904 -0.00925 3.07331 D29 -1.08497 -0.00173 0.00000 -0.01997 -0.01977 -1.10474 D30 1.07119 -0.00270 0.00000 -0.02245 -0.02253 1.04866 D31 -1.03299 -0.00254 0.00000 -0.00999 -0.01016 -1.04315 D32 1.08266 -0.00163 0.00000 -0.02092 -0.02068 1.06198 D33 -3.04436 -0.00261 0.00000 -0.02340 -0.02344 -3.06780 D34 0.72731 0.00353 0.00000 0.03076 0.03086 0.75817 D35 -1.39629 0.00356 0.00000 0.02938 0.02927 -1.36702 D36 2.77298 0.00717 0.00000 0.05880 0.05918 2.83216 D37 2.85109 -0.00050 0.00000 0.00256 0.00253 2.85362 D38 0.72749 -0.00048 0.00000 0.00118 0.00094 0.72843 D39 -1.38643 0.00313 0.00000 0.03060 0.03085 -1.35557 D40 -1.26980 -0.00339 0.00000 -0.01911 -0.01925 -1.28905 D41 2.88979 -0.00336 0.00000 -0.02049 -0.02084 2.86895 D42 0.77587 0.00025 0.00000 0.00894 0.00907 0.78494 D43 -0.72052 -0.00494 0.00000 -0.03339 -0.03375 -0.75427 D44 1.40241 -0.00689 0.00000 -0.04589 -0.04553 1.35688 D45 -2.76819 -0.00773 0.00000 -0.05772 -0.05828 -2.82647 D46 -2.83480 0.00341 0.00000 0.01585 0.01579 -2.81900 D47 -0.71187 0.00146 0.00000 0.00334 0.00402 -0.70785 D48 1.40072 0.00062 0.00000 -0.00848 -0.00873 1.39199 D49 1.28795 0.00367 0.00000 0.02220 0.02208 1.31003 D50 -2.87231 0.00172 0.00000 0.00969 0.01031 -2.86201 D51 -0.75972 0.00088 0.00000 -0.00214 -0.00244 -0.76217 Item Value Threshold Converged? Maximum Force 0.034305 0.002500 NO RMS Force 0.007368 0.001667 NO Maximum Displacement 0.226306 0.010000 NO RMS Displacement 0.068396 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.671690 0.000000 3 O 2.676063 4.721916 0.000000 4 O 4.729105 2.616210 5.909921 0.000000 5 O 4.746523 5.933037 2.619973 5.974195 0.000000 6 C 1.427738 2.391871 2.350672 3.792266 3.779106 7 C 2.346254 1.423796 3.801423 2.408542 4.654805 8 C 2.391000 3.829667 1.432403 4.636733 2.384777 9 C 3.758398 2.376378 4.538572 1.428932 4.595509 10 C 3.803368 4.571541 2.413120 4.579017 1.433082 11 H 0.972219 3.516982 2.219626 5.557520 4.648179 12 H 3.530372 5.583891 0.971673 6.555196 2.205069 13 H 2.240108 0.972265 4.684000 3.499616 6.240830 14 H 5.593240 6.503077 3.541710 6.197343 0.969714 15 H 5.559566 3.536097 6.448594 0.970660 6.156573 16 H 2.059730 2.607184 2.565029 4.009494 3.994520 17 H 2.577550 2.057987 4.132244 2.766323 4.902738 18 H 2.618632 4.158431 2.065724 4.887151 2.746563 19 H 4.075595 4.486240 2.826151 4.424259 2.094002 20 H 4.253001 4.580570 3.345082 4.065341 2.073123 21 H 4.029675 2.788725 4.453067 2.088591 4.447545 22 H 4.190532 3.307052 4.517484 2.064968 4.050497 6 7 8 9 10 6 C 0.000000 7 C 1.536025 0.000000 8 C 1.534090 2.651538 0.000000 9 C 2.588992 1.526956 3.267993 0.000000 10 C 2.605756 3.294656 1.529653 3.179875 0.000000 11 H 1.931423 3.188285 2.494029 4.481621 3.929633 12 H 3.196565 4.545293 1.942837 5.158540 2.540234 13 H 2.517079 1.925844 3.959626 3.206263 4.972223 14 H 4.505596 5.217110 3.221928 4.885744 1.944837 15 H 4.492452 3.232177 5.161306 1.931784 4.822319 16 H 1.100198 2.149824 2.148283 2.833625 2.850607 17 H 2.158326 1.100307 2.909937 2.152037 3.662719 18 H 2.157300 2.911871 1.100168 3.642577 2.152348 19 H 2.750948 3.405831 2.175548 3.055079 1.099449 20 H 3.026911 3.210104 2.167664 2.798670 1.097975 21 H 2.728495 2.169635 3.380553 1.100123 3.062756 22 H 2.976267 2.151810 3.137572 1.097885 2.748533 11 12 13 14 15 11 H 0.000000 12 H 3.073974 0.000000 13 H 3.093946 5.560065 0.000000 14 H 5.542029 3.138484 6.915357 0.000000 15 H 6.339648 7.025788 4.446910 6.229122 0.000000 16 H 2.255763 3.472185 2.867541 4.631014 4.620123 17 H 3.487502 4.755269 2.238317 5.499278 3.596507 18 H 2.842396 2.274254 4.167866 3.587218 5.448102 19 H 4.173316 3.127100 5.009370 2.324766 4.581276 20 H 4.584560 3.441155 5.069888 2.286820 4.210170 21 H 4.586845 5.096478 3.656118 4.653655 2.308026 22 H 4.863855 4.953553 4.017356 4.247117 2.263423 16 17 18 19 20 16 H 0.000000 17 H 3.055538 0.000000 18 H 3.054560 2.739107 0.000000 19 H 2.571486 4.054690 3.059478 0.000000 20 H 3.453580 3.387882 2.388348 1.787058 0.000000 21 H 2.543519 3.057430 4.037809 2.562268 2.930996 22 H 3.404830 2.378391 3.325727 2.872873 2.040544 21 22 21 H 0.000000 22 H 1.787158 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.047197 2.208024 0.217907 2 8 0 2.398205 1.035364 -0.267441 3 8 0 -2.323597 1.067793 -0.272521 4 8 0 2.993200 -1.488731 0.078220 5 8 0 -2.980830 -1.444409 0.075539 6 6 0 0.015102 0.842721 -0.198451 7 6 0 1.346794 0.256029 0.293244 8 6 0 -1.304677 0.237468 0.296812 9 6 0 1.604903 -1.198037 -0.094915 10 6 0 -1.574893 -1.218646 -0.086011 11 1 0 -0.740115 2.620234 -0.176342 12 1 0 -3.166851 0.752728 0.093273 13 1 0 2.266144 1.934529 0.078048 14 1 0 -3.136270 -2.376889 -0.140478 15 1 0 3.092629 -2.429502 -0.139136 16 1 0 0.013693 0.814273 -1.298280 17 1 0 1.390335 0.345706 1.389026 18 1 0 -1.348721 0.329313 1.392255 19 1 0 -1.264130 -1.410362 -1.123055 20 1 0 -1.020729 -1.892729 0.580370 21 1 0 1.297863 -1.375287 -1.136347 22 1 0 1.019364 -1.853551 0.562957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8256532 0.8070817 0.5788265 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 605.3593699238 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -573.798315350 A.U. after 11 cycles Convg = 0.5731D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005169234 RMS 0.001831444 Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.70D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00229 0.00230 0.00230 0.00231 0.01268 Eigenvalues --- 0.01279 0.01286 0.01362 0.01372 0.03490 Eigenvalues --- 0.03763 0.03885 0.04729 0.04774 0.05022 Eigenvalues --- 0.05150 0.05360 0.05772 0.05899 0.07708 Eigenvalues --- 0.07922 0.08237 0.11145 0.11848 0.13565 Eigenvalues --- 0.13722 0.15475 0.16000 0.16000 0.16000 Eigenvalues --- 0.16029 0.17114 0.17255 0.17787 0.18572 Eigenvalues --- 0.19417 0.19559 0.21998 0.23568 0.26720 Eigenvalues --- 0.27273 0.27691 0.30572 0.34273 0.34400 Eigenvalues --- 0.34423 0.34537 0.34585 0.34974 0.35187 Eigenvalues --- 0.40781 0.40806 0.40929 0.41754 0.42693 Eigenvalues --- 0.50740 0.51087 0.51234 0.51326 0.51344 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.961 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.18629 -0.18629 Cosine: 0.961 > 0.500 Length: 1.041 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.196 Iteration 1 RMS(Cart)= 0.06833383 RMS(Int)= 0.00283023 Iteration 2 RMS(Cart)= 0.00337817 RMS(Int)= 0.00002986 Iteration 3 RMS(Cart)= 0.00000782 RMS(Int)= 0.00002948 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002948 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69803 0.00149 -0.00028 0.00091 0.00063 2.69867 R2 1.83723 -0.00096 -0.00056 -0.00034 -0.00090 1.83633 R3 2.69058 -0.00218 -0.00048 -0.00114 -0.00162 2.68897 R4 1.83731 -0.00130 -0.00054 -0.00050 -0.00104 1.83627 R5 2.70685 -0.00101 0.00012 -0.00060 -0.00048 2.70637 R6 1.83620 -0.00137 -0.00060 -0.00052 -0.00112 1.83508 R7 2.70029 -0.00410 0.00028 -0.00234 -0.00206 2.69823 R8 1.83428 -0.00124 -0.00074 -0.00044 -0.00118 1.83310 R9 2.70813 -0.00142 0.00061 -0.00091 -0.00030 2.70783 R10 1.83249 -0.00128 -0.00082 -0.00044 -0.00126 1.83123 R11 2.90267 0.00173 -0.00178 0.00206 0.00027 2.90294 R12 2.89901 0.00094 -0.00182 0.00137 -0.00045 2.89856 R13 2.07907 0.00122 0.00045 0.00071 0.00116 2.08023 R14 2.88553 0.00084 -0.00149 0.00114 -0.00034 2.88518 R15 2.07928 0.00142 0.00047 0.00084 0.00131 2.08059 R16 2.89063 0.00077 -0.00144 0.00108 -0.00036 2.89026 R17 2.07902 0.00093 0.00047 0.00051 0.00098 2.08000 R18 2.07893 0.00110 0.00054 0.00061 0.00115 2.08008 R19 2.07470 0.00065 0.00064 0.00028 0.00092 2.07562 R20 2.07766 0.00058 0.00051 0.00026 0.00077 2.07843 R21 2.07487 -0.00030 0.00066 -0.00035 0.00030 2.07517 A1 1.84314 0.00051 -0.00054 0.00102 0.00048 1.84362 A2 1.84001 -0.00103 -0.00049 -0.00124 -0.00173 1.83828 A3 1.85431 0.00067 0.00017 0.00088 0.00105 1.85536 A4 1.84373 0.00350 0.00062 0.00476 0.00538 1.84911 A5 1.85838 0.00517 0.00113 0.00693 0.00806 1.86644 A6 1.82597 -0.00309 -0.00100 -0.00516 -0.00616 1.81981 A7 1.87808 -0.00157 0.00006 -0.00386 -0.00381 1.87427 A8 1.89260 0.00260 0.00136 0.00459 0.00595 1.89855 A9 2.08497 0.00457 -0.00040 0.00455 0.00413 2.08911 A10 1.88729 -0.00085 0.00021 0.00059 0.00081 1.88810 A11 1.88749 -0.00160 -0.00002 -0.00052 -0.00055 1.88694 A12 1.88084 -0.00206 -0.00051 -0.00315 -0.00366 1.87718 A13 1.87162 -0.00026 0.00047 -0.00024 0.00020 1.87182 A14 1.89478 0.00250 0.00116 0.00709 0.00823 1.90301 A15 2.01407 0.00194 -0.00113 0.00127 0.00013 2.01420 A16 1.89861 -0.00191 -0.00027 -0.00489 -0.00514 1.89346 A17 1.90084 -0.00006 0.00047 0.00052 0.00096 1.90179 A18 1.82859 -0.00449 -0.00171 -0.00718 -0.00888 1.81971 A19 1.90358 -0.00048 0.00093 -0.00270 -0.00179 1.90178 A20 1.89535 0.00269 0.00120 0.00495 0.00613 1.90148 A21 2.03392 0.00465 -0.00044 0.00443 0.00398 2.03790 A22 1.89965 -0.00121 -0.00005 -0.00064 -0.00069 1.89896 A23 1.89821 -0.00118 0.00020 0.00116 0.00134 1.89955 A24 1.90408 -0.00221 -0.00276 -0.00080 -0.00355 1.90053 A25 1.93166 0.00161 0.00173 0.00203 0.00371 1.93537 A26 1.90086 0.00202 0.00266 0.00246 0.00506 1.90592 A27 1.92505 -0.00029 -0.00038 -0.00090 -0.00127 1.92378 A28 1.90296 -0.00050 -0.00089 -0.00081 -0.00166 1.90130 A29 1.89885 -0.00063 -0.00022 -0.00198 -0.00228 1.89657 A30 1.87031 -0.00507 -0.00416 -0.00401 -0.00817 1.86214 A31 1.93495 0.00177 0.00193 0.00062 0.00246 1.93741 A32 1.90712 0.00215 0.00288 0.00100 0.00382 1.91094 A33 1.93063 0.00091 -0.00011 0.00095 0.00086 1.93150 A34 1.92130 0.00087 -0.00016 0.00119 0.00109 1.92239 A35 1.89944 -0.00062 -0.00023 0.00024 -0.00007 1.89937 D1 3.02790 0.00019 0.00108 0.02427 0.02533 3.05323 D2 -1.02079 0.00288 0.00001 0.02436 0.02438 -0.99641 D3 1.01701 0.00152 0.00071 0.02408 0.02480 1.04181 D4 1.07294 -0.00316 -0.00035 -0.03506 -0.03542 1.03752 D5 -3.03180 -0.00221 -0.00174 -0.03557 -0.03733 -3.06913 D6 -0.98062 -0.00112 -0.00039 -0.03137 -0.03173 -1.01235 D7 -3.05344 -0.00020 -0.00090 -0.02903 -0.02990 -3.08334 D8 1.04027 -0.00276 0.00014 -0.02842 -0.02827 1.01200 D9 -1.02582 -0.00262 -0.00124 -0.03112 -0.03239 -1.05821 D10 3.09473 0.00003 0.00005 0.00014 0.00017 3.09490 D11 -1.06727 -0.00075 -0.00108 -0.00021 -0.00137 -1.06865 D12 1.01942 0.00073 0.00105 0.00014 0.00130 1.02072 D13 -3.10896 -0.00021 -0.00030 -0.00149 -0.00177 -3.11073 D14 1.06580 0.00082 0.00126 -0.00051 0.00086 1.06667 D15 -1.02762 -0.00089 -0.00111 -0.00183 -0.00307 -1.03069 D16 -0.99442 -0.00105 -0.00123 0.02822 0.02701 -0.96741 D17 -3.08482 -0.00046 -0.00069 0.03002 0.02933 -3.05549 D18 1.05666 -0.00025 -0.00028 0.03227 0.03199 1.08865 D19 -3.09618 0.00061 -0.00020 0.03457 0.03437 -3.06181 D20 1.09660 0.00120 0.00033 0.03637 0.03669 1.13330 D21 -1.04510 0.00141 0.00075 0.03861 0.03935 -1.00575 D22 1.02018 0.00003 -0.00006 0.03122 0.03116 1.05134 D23 -1.07022 0.00063 0.00047 0.03302 0.03348 -1.03674 D24 3.07126 0.00083 0.00089 0.03526 0.03615 3.10741 D25 0.99798 0.00110 0.00124 -0.05001 -0.04877 0.94921 D26 3.10312 -0.00001 0.00085 -0.05606 -0.05520 3.04792 D27 -1.02666 0.00084 0.00075 -0.05176 -0.05101 -1.07768 D28 3.07331 -0.00122 -0.00034 -0.05698 -0.05732 3.01599 D29 -1.10474 -0.00233 -0.00072 -0.06303 -0.06374 -1.16849 D30 1.04866 -0.00148 -0.00082 -0.05873 -0.05956 0.98910 D31 -1.04315 -0.00028 -0.00037 -0.05309 -0.05346 -1.09661 D32 1.06198 -0.00140 -0.00075 -0.05913 -0.05988 1.00210 D33 -3.06780 -0.00054 -0.00085 -0.05484 -0.05570 -3.12349 D34 0.75817 0.00239 0.00112 0.09731 0.09844 0.85661 D35 -1.36702 0.00200 0.00107 0.09588 0.09694 -1.27008 D36 2.83216 0.00325 0.00216 0.09934 0.10151 2.93368 D37 2.85362 0.00080 0.00009 0.09392 0.09401 2.94763 D38 0.72843 0.00042 0.00003 0.09248 0.09251 0.82094 D39 -1.35557 0.00167 0.00112 0.09595 0.09708 -1.25849 D40 -1.28905 -0.00039 -0.00070 0.08879 0.08809 -1.20096 D41 2.86895 -0.00077 -0.00076 0.08736 0.08659 2.95554 D42 0.78494 0.00048 0.00033 0.09083 0.09116 0.87610 D43 -0.75427 -0.00250 -0.00123 -0.08034 -0.08158 -0.83585 D44 1.35688 -0.00297 -0.00166 -0.08152 -0.08317 1.27371 D45 -2.82647 -0.00259 -0.00212 -0.07984 -0.08198 -2.90845 D46 -2.81900 0.00062 0.00058 -0.07190 -0.07133 -2.89033 D47 -0.70785 0.00015 0.00015 -0.07309 -0.07291 -0.78077 D48 1.39199 0.00053 -0.00032 -0.07140 -0.07173 1.32026 D49 1.31003 -0.00022 0.00080 -0.07526 -0.07446 1.23557 D50 -2.86201 -0.00069 0.00038 -0.07645 -0.07605 -2.93806 D51 -0.76217 -0.00031 -0.00009 -0.07476 -0.07486 -0.83703 Item Value Threshold Converged? Maximum Force 0.005169 0.002500 NO RMS Force 0.001831 0.001667 NO Maximum Displacement 0.299960 0.010000 NO RMS Displacement 0.067912 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.644814 0.000000 3 O 2.633006 4.702647 0.000000 4 O 4.725556 2.660770 5.924162 0.000000 5 O 4.735657 5.954956 2.648835 6.003473 0.000000 6 C 1.428073 2.388125 2.342235 3.800255 3.785114 7 C 2.341050 1.422941 3.793769 2.404476 4.670250 8 C 2.387737 3.827075 1.432150 4.635522 2.377300 9 C 3.753451 2.375728 4.565541 1.427842 4.655433 10 C 3.800925 4.606557 2.411217 4.635940 1.432924 11 H 0.971743 3.502895 2.160254 5.564549 4.623204 12 H 3.504313 5.569546 0.971082 6.563623 2.211444 13 H 2.190360 0.971714 4.621067 3.539327 6.224849 14 H 5.588136 6.548168 3.560718 6.263039 0.969045 15 H 5.557850 3.568066 6.480089 0.970033 6.210310 16 H 2.064778 2.618446 2.581286 4.042435 4.014909 17 H 2.582808 2.063701 4.097434 2.720344 4.875795 18 H 2.638089 4.134581 2.070317 4.824255 2.702195 19 H 4.076672 4.596436 2.785020 4.622114 2.095905 20 H 4.250409 4.570322 3.353487 4.036898 2.075843 21 H 4.034617 2.739928 4.566488 2.090722 4.637548 22 H 4.168072 3.317016 4.478758 2.068027 4.019878 6 7 8 9 10 6 C 0.000000 7 C 1.536169 0.000000 8 C 1.533854 2.654650 0.000000 9 C 2.589068 1.526774 3.290754 0.000000 10 C 2.608593 3.334742 1.529460 3.254639 0.000000 11 H 1.931712 3.185347 2.478905 4.479818 3.901547 12 H 3.190980 4.542942 1.942919 5.189267 2.525746 13 H 2.494138 1.923509 3.930932 3.205861 4.977566 14 H 4.517420 5.254198 3.219107 4.973372 1.949731 15 H 4.501465 3.230900 5.172284 1.934102 4.894441 16 H 1.100812 2.151006 2.148117 2.819893 2.828249 17 H 2.155143 1.101003 2.893555 2.153100 3.689311 18 H 2.156967 2.891207 1.100686 3.633634 2.153556 19 H 2.781315 3.520870 2.176311 3.235968 1.099858 20 H 2.998304 3.208048 2.168408 2.799792 1.098135 21 H 2.761309 2.169010 3.482493 1.100733 3.231526 22 H 2.929516 2.150787 3.097976 1.098373 2.742402 11 12 13 14 15 11 H 0.000000 12 H 3.029627 0.000000 13 H 3.053492 5.506062 0.000000 14 H 5.515148 3.130371 6.921415 0.000000 15 H 6.347859 7.053147 4.477779 6.322490 0.000000 16 H 2.270815 3.477085 2.859542 4.645754 4.644106 17 H 3.484568 4.728458 2.254941 5.499772 3.564099 18 H 2.856606 2.291993 4.131640 3.555582 5.399871 19 H 4.127608 3.054651 5.070937 2.333254 4.797152 20 H 4.563047 3.462337 5.054100 2.297221 4.190193 21 H 4.608453 5.219815 3.609896 4.869115 2.314951 22 H 4.824238 4.919552 4.029001 4.244502 2.271521 16 17 18 19 20 16 H 0.000000 17 H 3.055215 0.000000 18 H 3.055646 2.694959 0.000000 19 H 2.562077 4.153223 3.067668 0.000000 20 H 3.375676 3.404570 2.414725 1.787480 0.000000 21 H 2.549573 3.065211 4.107122 2.841014 2.995843 22 H 3.320990 2.408480 3.280728 2.951940 1.989589 21 22 21 H 0.000000 22 H 1.786591 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.044125 2.187520 -0.210228 2 8 0 -2.391778 1.062311 0.256108 3 8 0 2.310666 1.092775 0.224760 4 8 0 -3.005374 -1.494639 -0.150344 5 8 0 2.997817 -1.441005 -0.127535 6 6 0 -0.016019 0.823619 0.212115 7 6 0 -1.353686 0.248166 -0.277084 8 6 0 1.300750 0.216070 -0.287599 9 6 0 -1.642677 -1.189610 0.147561 10 6 0 1.611858 -1.213957 0.156790 11 1 0 0.757563 2.592910 0.160232 12 1 0 3.157068 0.764685 -0.120149 13 1 0 -2.218566 1.955507 -0.085104 14 1 0 3.192000 -2.355750 0.126595 15 1 0 -3.130033 -2.424824 0.094971 16 1 0 -0.011024 0.793423 1.312501 17 1 0 -1.378648 0.308538 -1.376146 18 1 0 1.315807 0.257656 -1.387396 19 1 0 1.403400 -1.341220 1.229188 20 1 0 0.999783 -1.927839 -0.410341 21 1 0 -1.437507 -1.317777 1.221382 22 1 0 -0.988850 -1.866728 -0.418517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8298379 0.8001038 0.5759924 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 604.9025330856 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -573.800857995 A.U. after 13 cycles Convg = 0.9227D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004623007 RMS 0.001492591 Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.50D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00204 0.00230 0.00230 0.00382 0.01049 Eigenvalues --- 0.01281 0.01296 0.01364 0.01385 0.03457 Eigenvalues --- 0.03729 0.03904 0.04754 0.04789 0.04947 Eigenvalues --- 0.05166 0.05447 0.05785 0.05906 0.07752 Eigenvalues --- 0.08258 0.08451 0.11095 0.11631 0.13561 Eigenvalues --- 0.13795 0.15169 0.16000 0.16000 0.16008 Eigenvalues --- 0.16030 0.17128 0.17712 0.18040 0.18884 Eigenvalues --- 0.19361 0.19916 0.21986 0.23231 0.26720 Eigenvalues --- 0.27674 0.28845 0.30182 0.34271 0.34405 Eigenvalues --- 0.34426 0.34543 0.34584 0.34975 0.35234 Eigenvalues --- 0.40748 0.40804 0.40951 0.41747 0.42711 Eigenvalues --- 0.50939 0.51087 0.51314 0.51344 0.51403 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 3.26731 -2.08444 -0.18286 Cosine: 0.910 > 0.840 Length: 1.052 GDIIS step was calculated using 3 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.08611277 RMS(Int)= 0.00503163 Iteration 2 RMS(Cart)= 0.00568924 RMS(Int)= 0.00008672 Iteration 3 RMS(Cart)= 0.00002312 RMS(Int)= 0.00008506 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008506 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69867 0.00122 0.00002 0.00137 0.00139 2.70006 R2 1.83633 -0.00043 -0.00181 0.00067 -0.00114 1.83519 R3 2.68897 -0.00210 -0.00226 -0.00216 -0.00442 2.68455 R4 1.83627 -0.00056 -0.00190 0.00078 -0.00112 1.83515 R5 2.70637 -0.00049 -0.00018 0.00009 -0.00009 2.70628 R6 1.83508 -0.00037 -0.00206 0.00135 -0.00071 1.83437 R7 2.69823 -0.00378 -0.00123 -0.00448 -0.00570 2.69253 R8 1.83310 -0.00081 -0.00240 0.00030 -0.00210 1.83099 R9 2.70783 -0.00140 0.00090 -0.00223 -0.00134 2.70650 R10 1.83123 -0.00069 -0.00261 0.00069 -0.00192 1.82931 R11 2.90294 0.00254 -0.00311 0.00865 0.00554 2.90848 R12 2.89856 0.00214 -0.00379 0.00881 0.00502 2.90359 R13 2.08023 0.00105 0.00182 0.00089 0.00271 2.08295 R14 2.88518 -0.00114 -0.00308 -0.00540 -0.00848 2.87670 R15 2.08059 0.00109 0.00200 0.00064 0.00264 2.08323 R16 2.89026 -0.00105 -0.00301 -0.00495 -0.00796 2.88230 R17 2.08000 0.00060 0.00170 -0.00012 0.00158 2.08157 R18 2.08008 0.00076 0.00199 0.00003 0.00202 2.08210 R19 2.07562 0.00031 0.00199 -0.00072 0.00126 2.07689 R20 2.07843 0.00036 0.00161 -0.00031 0.00130 2.07973 R21 2.07517 -0.00058 0.00149 -0.00195 -0.00046 2.07471 A1 1.84362 0.00052 -0.00060 0.00237 0.00176 1.84538 A2 1.83828 -0.00070 -0.00239 -0.00039 -0.00278 1.83550 A3 1.85536 0.00030 0.00120 -0.00069 0.00052 1.85588 A4 1.84911 0.00309 0.00572 0.00779 0.01351 1.86262 A5 1.86644 0.00415 0.00895 0.00818 0.01714 1.88358 A6 1.81981 -0.00241 -0.00709 -0.00735 -0.01446 1.80535 A7 1.87427 -0.00094 -0.00312 -0.00438 -0.00757 1.86671 A8 1.89855 0.00196 0.00758 0.00592 0.01355 1.91210 A9 2.08911 0.00292 0.00275 0.00059 0.00322 2.09233 A10 1.88810 -0.00038 0.00109 0.00360 0.00472 1.89282 A11 1.88694 -0.00107 -0.00050 0.00199 0.00147 1.88841 A12 1.87718 -0.00092 -0.00405 0.00234 -0.00172 1.87546 A13 1.87182 -0.00118 0.00105 -0.00877 -0.00777 1.86405 A14 1.90301 0.00211 0.00914 0.00938 0.01851 1.92152 A15 2.01420 0.00183 -0.00200 0.00365 0.00162 2.01582 A16 1.89346 -0.00142 -0.00486 -0.00061 -0.00546 1.88800 A17 1.90179 -0.00031 0.00169 -0.00531 -0.00367 1.89813 A18 1.81971 -0.00185 -0.01072 0.00466 -0.00605 1.81365 A19 1.90178 -0.00188 0.00022 -0.01663 -0.01646 1.88532 A20 1.90148 0.00203 0.00744 0.00361 0.01101 1.91249 A21 2.03790 0.00332 0.00255 0.00403 0.00650 2.04440 A22 1.89896 -0.00071 -0.00068 0.00783 0.00716 1.90612 A23 1.89955 -0.00087 0.00151 -0.00318 -0.00173 1.89782 A24 1.90053 -0.00240 -0.00818 -0.00356 -0.01173 1.88880 A25 1.93537 0.00169 0.00640 0.00204 0.00824 1.94361 A26 1.90592 0.00167 0.00927 0.00298 0.01214 1.91806 A27 1.92378 -0.00070 -0.00180 -0.00682 -0.00859 1.91519 A28 1.90130 0.00019 -0.00307 0.00516 0.00219 1.90349 A29 1.89657 -0.00043 -0.00234 0.00038 -0.00217 1.89440 A30 1.86214 -0.00462 -0.01472 -0.00641 -0.02117 1.84097 A31 1.93741 0.00159 0.00569 -0.00438 0.00091 1.93832 A32 1.91094 0.00191 0.00864 0.00486 0.01345 1.92440 A33 1.93150 0.00011 0.00053 -0.00739 -0.00692 1.92458 A34 1.92239 0.00150 0.00063 0.01083 0.01165 1.93404 A35 1.89937 -0.00046 -0.00049 0.00263 0.00199 1.90136 D1 3.05323 0.00085 0.02349 0.06933 0.09270 -3.13726 D2 -0.99641 0.00237 0.02067 0.06317 0.08393 -0.91248 D3 1.04181 0.00162 0.02233 0.06624 0.08861 1.13042 D4 1.03752 -0.00272 -0.03066 -0.06970 -0.10036 0.93716 D5 -3.06913 -0.00176 -0.03488 -0.06916 -0.10404 3.11001 D6 -1.01235 -0.00166 -0.02760 -0.07530 -0.10289 -1.11524 D7 -3.08334 -0.00072 -0.02702 -0.05171 -0.07864 3.12121 D8 1.01200 -0.00252 -0.02369 -0.05009 -0.07385 0.93815 D9 -1.05821 -0.00156 -0.02976 -0.03873 -0.06851 -1.12672 D10 3.09490 0.00048 0.00024 0.01328 0.01350 3.10840 D11 -1.06865 -0.00089 -0.00319 0.00376 0.00032 -1.06833 D12 1.02072 0.00070 0.00308 0.00739 0.01074 1.03147 D13 -3.11073 -0.00093 -0.00206 -0.02717 -0.02913 -3.13987 D14 1.06667 0.00091 0.00310 -0.01165 -0.00835 1.05832 D15 -1.03069 -0.00077 -0.00467 -0.01532 -0.02030 -1.05099 D16 -0.96741 -0.00134 0.02058 -0.02635 -0.00574 -0.97315 D17 -3.05549 -0.00033 0.02354 -0.01917 0.00439 -3.05110 D18 1.08865 -0.00011 0.02658 -0.01431 0.01228 1.10093 D19 -3.06181 0.00001 0.02873 -0.01506 0.01368 -3.04813 D20 1.13330 0.00102 0.03170 -0.00788 0.02381 1.15710 D21 -1.00575 0.00124 0.03474 -0.00302 0.03170 -0.97405 D22 1.05134 -0.00045 0.02628 -0.02158 0.00471 1.05604 D23 -1.03674 0.00056 0.02925 -0.01441 0.01483 -1.02191 D24 3.10741 0.00078 0.03229 -0.00954 0.02272 3.13013 D25 0.94921 0.00172 -0.03900 0.02181 -0.01719 0.93202 D26 3.04792 -0.00006 -0.04516 0.00655 -0.03861 3.00930 D27 -1.07768 0.00065 -0.04180 0.01179 -0.03000 -1.10768 D28 3.01599 -0.00031 -0.04919 0.00885 -0.04035 2.97564 D29 -1.16849 -0.00209 -0.05535 -0.00642 -0.06178 -1.23027 D30 0.98910 -0.00138 -0.05199 -0.00118 -0.05317 0.93593 D31 -1.09661 0.00048 -0.04598 0.01614 -0.02984 -1.12644 D32 1.00210 -0.00130 -0.05214 0.00088 -0.05126 0.95084 D33 -3.12349 -0.00059 -0.04878 0.00612 -0.04265 3.11704 D34 0.85661 0.00145 0.08550 0.08402 0.16955 1.02616 D35 -1.27008 0.00135 0.08412 0.08810 0.17218 -1.09789 D36 2.93368 0.00217 0.09004 0.08854 0.17861 3.11228 D37 2.94763 0.00058 0.07981 0.08293 0.16277 3.11039 D38 0.82094 0.00048 0.07843 0.08701 0.16540 0.98634 D39 -1.25849 0.00131 0.08435 0.08746 0.17183 -1.08667 D40 -1.20096 -0.00022 0.07330 0.08058 0.15390 -1.04706 D41 2.95554 -0.00033 0.07192 0.08466 0.15653 3.11207 D42 0.87610 0.00050 0.07784 0.08511 0.16296 1.03906 D43 -0.83585 -0.00088 -0.07142 0.03245 -0.03908 -0.87493 D44 1.27371 -0.00175 -0.07356 0.01892 -0.05457 1.21914 D45 -2.90845 -0.00128 -0.07343 0.02449 -0.04898 -2.95743 D46 -2.89033 0.00077 -0.05934 0.03626 -0.02316 -2.91349 D47 -0.78077 -0.00011 -0.06149 0.02273 -0.03865 -0.81941 D48 1.32026 0.00036 -0.06136 0.02830 -0.03306 1.28720 D49 1.23557 -0.00003 -0.06157 0.02537 -0.03627 1.19930 D50 -2.93806 -0.00090 -0.06372 0.01184 -0.05176 -2.98981 D51 -0.83703 -0.00043 -0.06359 0.01742 -0.04617 -0.88320 Item Value Threshold Converged? Maximum Force 0.004623 0.002500 NO RMS Force 0.001493 0.001667 YES Maximum Displacement 0.347408 0.010000 NO RMS Displacement 0.085838 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.631721 0.000000 3 O 2.610276 4.692951 0.000000 4 O 4.708464 2.725967 5.909169 0.000000 5 O 4.703661 5.965244 2.621994 5.994276 0.000000 6 C 1.428809 2.387191 2.338823 3.799816 3.775583 7 C 2.330775 1.420601 3.792433 2.388274 4.687007 8 C 2.383852 3.829286 1.432104 4.598516 2.354503 9 C 3.742398 2.363409 4.586283 1.424825 4.717575 10 C 3.795317 4.637419 2.393492 4.658645 1.432217 11 H 0.971140 3.519274 2.096646 5.564080 4.541798 12 H 3.507180 5.566711 0.970704 6.529227 2.137861 13 H 2.126035 0.971120 4.543350 3.608549 6.179492 14 H 5.568501 6.593794 3.521893 6.315529 0.968028 15 H 5.548290 3.607463 6.490814 0.968920 6.243059 16 H 2.076231 2.624797 2.593943 4.097855 4.012378 17 H 2.572263 2.075940 4.074862 2.626972 4.865165 18 H 2.653660 4.130842 2.078811 4.714706 2.657361 19 H 4.065261 4.666049 2.733563 4.768970 2.096457 20 H 4.259955 4.594956 3.349287 4.010434 2.084609 21 H 4.051238 2.636848 4.714960 2.094686 4.879361 22 H 4.117665 3.317434 4.395602 2.074577 3.972020 6 7 8 9 10 6 C 0.000000 7 C 1.539100 0.000000 8 C 1.536511 2.661965 0.000000 9 C 2.589086 1.522285 3.309407 0.000000 10 C 2.612474 3.377440 1.525248 3.328236 0.000000 11 H 1.933152 3.180415 2.435837 4.479643 3.855196 12 H 3.189678 4.548616 1.942966 5.204731 2.472422 13 H 2.443074 1.919123 3.890538 3.194480 4.959909 14 H 4.523492 5.308068 3.206908 5.084433 1.959985 15 H 4.509405 3.222495 5.159738 1.939921 4.946333 16 H 1.102247 2.158145 2.152590 2.819613 2.815165 17 H 2.154656 1.102398 2.884077 2.147499 3.721284 18 H 2.165212 2.884922 1.101522 3.625625 2.149209 19 H 2.793984 3.605852 2.168102 3.381791 1.100544 20 H 2.996962 3.246531 2.172949 2.844625 1.097891 21 H 2.820111 2.159607 3.625333 1.101802 3.460170 22 H 2.852438 2.148967 3.023347 1.099042 2.690785 11 12 13 14 15 11 H 0.000000 12 H 2.982886 0.000000 13 H 3.005452 5.450190 0.000000 14 H 5.439246 3.029653 6.907171 0.000000 15 H 6.356751 7.043147 4.525558 6.421687 0.000000 16 H 2.317943 3.468030 2.792362 4.647217 4.696341 17 H 3.452818 4.725106 2.305007 5.532616 3.498358 18 H 2.817570 2.327334 4.117360 3.528773 5.318105 19 H 4.079344 2.944798 5.063580 2.343781 4.975883 20 H 4.531557 3.441562 5.060722 2.328076 4.184744 21 H 4.672153 5.367293 3.502181 5.158989 2.329697 22 H 4.744514 4.832259 4.033041 4.245422 2.293594 16 17 18 19 20 16 H 0.000000 17 H 3.059634 0.000000 18 H 3.064014 2.669834 0.000000 19 H 2.550401 4.224475 3.064686 0.000000 20 H 3.335579 3.457874 2.435485 1.789113 0.000000 21 H 2.602515 3.063700 4.213955 3.152449 3.162821 22 H 3.200974 2.463192 3.227661 2.937216 1.943571 21 22 21 H 0.000000 22 H 1.786610 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.045936 2.163632 -0.231021 2 8 0 -2.389781 1.085097 0.287734 3 8 0 2.301569 1.093319 0.165452 4 8 0 -2.982009 -1.517093 -0.267934 5 8 0 3.010211 -1.411027 -0.152244 6 6 0 -0.019263 0.810243 0.226274 7 6 0 -1.372664 0.247344 -0.243066 8 6 0 1.288270 0.188964 -0.288739 9 6 0 -1.686932 -1.170188 0.214306 10 6 0 1.641104 -1.206706 0.215238 11 1 0 0.800117 2.551826 0.045769 12 1 0 3.149607 0.722131 -0.126641 13 1 0 -2.150887 1.983635 0.007318 14 1 0 3.271736 -2.292283 0.151185 15 1 0 -3.146870 -2.430964 0.008593 16 1 0 0.002287 0.793491 1.328184 17 1 0 -1.394030 0.277217 -1.344853 18 1 0 1.273432 0.174209 -1.390062 19 1 0 1.512214 -1.261797 1.306819 20 1 0 1.003321 -1.964996 -0.257618 21 1 0 -1.640017 -1.225349 1.313726 22 1 0 -0.936432 -1.856487 -0.202390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8407363 0.7952019 0.5764611 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 605.2838983279 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -573.803838504 A.U. after 11 cycles Convg = 0.6372D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002360230 RMS 0.000869047 Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.28D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00186 0.00230 0.00288 0.00342 0.01058 Eigenvalues --- 0.01282 0.01304 0.01368 0.01394 0.03456 Eigenvalues --- 0.03718 0.03947 0.04814 0.04859 0.05208 Eigenvalues --- 0.05407 0.05673 0.05778 0.05993 0.07772 Eigenvalues --- 0.08276 0.08516 0.10964 0.11704 0.13464 Eigenvalues --- 0.13722 0.15546 0.16000 0.16001 0.16028 Eigenvalues --- 0.16102 0.17100 0.17676 0.18477 0.18840 Eigenvalues --- 0.19266 0.19885 0.22207 0.23550 0.26721 Eigenvalues --- 0.27860 0.29062 0.30512 0.34357 0.34407 Eigenvalues --- 0.34427 0.34560 0.34590 0.34977 0.35270 Eigenvalues --- 0.40774 0.40811 0.40950 0.41737 0.42628 Eigenvalues --- 0.51008 0.51087 0.51335 0.51351 0.51607 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.53466 0.81755 -1.39079 0.03858 Cosine: 0.965 > 0.500 Length: 0.879 GDIIS step was calculated using 4 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.709 Iteration 1 RMS(Cart)= 0.14208504 RMS(Int)= 0.01010405 Iteration 2 RMS(Cart)= 0.01118989 RMS(Int)= 0.00011467 Iteration 3 RMS(Cart)= 0.00012446 RMS(Int)= 0.00008549 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008549 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70006 0.00113 0.00134 0.00096 0.00230 2.70236 R2 1.83519 0.00090 -0.00088 0.00147 0.00060 1.83579 R3 2.68455 -0.00087 -0.00287 -0.00225 -0.00511 2.67943 R4 1.83515 0.00097 -0.00101 0.00206 0.00105 1.83620 R5 2.70628 -0.00009 -0.00058 0.00148 0.00090 2.70718 R6 1.83437 0.00058 -0.00089 0.00146 0.00056 1.83493 R7 2.69253 -0.00236 -0.00434 -0.00258 -0.00693 2.68560 R8 1.83099 0.00002 -0.00137 -0.00090 -0.00227 1.82872 R9 2.70650 -0.00073 -0.00125 0.00062 -0.00063 2.70587 R10 1.82931 0.00028 -0.00132 -0.00034 -0.00166 1.82765 R11 2.90848 0.00205 0.00370 0.00357 0.00727 2.91574 R12 2.90359 0.00134 0.00284 0.00216 0.00499 2.90858 R13 2.08295 0.00014 0.00180 0.00058 0.00239 2.08533 R14 2.87670 -0.00014 -0.00243 -0.01011 -0.01254 2.86416 R15 2.08323 0.00019 0.00190 0.00039 0.00229 2.08552 R16 2.88230 0.00217 -0.00228 -0.00047 -0.00276 2.87955 R17 2.08157 -0.00002 0.00119 0.00001 0.00120 2.08278 R18 2.08210 -0.00011 0.00146 -0.00020 0.00127 2.08337 R19 2.07689 -0.00022 0.00088 0.00010 0.00098 2.07787 R20 2.07973 -0.00008 0.00085 0.00040 0.00125 2.08098 R21 2.07471 -0.00074 -0.00038 -0.00074 -0.00111 2.07360 A1 1.84538 0.00024 0.00153 -0.00076 0.00077 1.84615 A2 1.83550 0.00002 -0.00234 0.00140 -0.00094 1.83455 A3 1.85588 -0.00055 0.00108 -0.00563 -0.00456 1.85133 A4 1.86262 0.00188 0.00981 0.00800 0.01781 1.88043 A5 1.88358 0.00211 0.01337 0.00631 0.01968 1.90325 A6 1.80535 -0.00103 -0.01063 -0.00446 -0.01507 1.79028 A7 1.86671 -0.00036 -0.00656 0.00087 -0.00571 1.86100 A8 1.91210 0.00041 0.00982 -0.00385 0.00604 1.91814 A9 2.09233 0.00160 0.00548 -0.00207 0.00321 2.09554 A10 1.89282 -0.00018 0.00240 0.00490 0.00728 1.90010 A11 1.88841 -0.00048 0.00004 0.00368 0.00366 1.89207 A12 1.87546 -0.00079 -0.00377 0.00261 -0.00115 1.87431 A13 1.86405 -0.00074 -0.00310 -0.00638 -0.00947 1.85458 A14 1.92152 0.00087 0.01404 0.00001 0.01405 1.93557 A15 2.01582 0.00205 0.00159 0.00676 0.00833 2.02415 A16 1.88800 -0.00084 -0.00680 0.00277 -0.00402 1.88397 A17 1.89813 -0.00052 -0.00082 -0.00589 -0.00669 1.89144 A18 1.81365 -0.00163 -0.00952 0.00057 -0.00890 1.80475 A19 1.88532 -0.00030 -0.00865 -0.00453 -0.01311 1.87221 A20 1.91249 0.00080 0.00914 -0.00102 0.00818 1.92067 A21 2.04440 0.00224 0.00661 0.00256 0.00898 2.05338 A22 1.90612 -0.00065 0.00210 0.00283 0.00488 1.91100 A23 1.89782 -0.00048 0.00048 -0.00070 -0.00028 1.89753 A24 1.88880 -0.00103 -0.00578 -0.01241 -0.01827 1.87053 A25 1.94361 0.00084 0.00538 0.00330 0.00831 1.95192 A26 1.91806 0.00031 0.00746 0.00980 0.01731 1.93537 A27 1.91519 -0.00105 -0.00418 -0.01522 -0.01946 1.89573 A28 1.90349 0.00120 -0.00010 0.01326 0.01326 1.91676 A29 1.89440 -0.00024 -0.00284 0.00153 -0.00132 1.89309 A30 1.84097 0.00002 -0.01273 -0.00584 -0.01867 1.82230 A31 1.93832 0.00014 0.00126 0.00089 0.00184 1.94016 A32 1.92440 -0.00053 0.00660 0.00346 0.01022 1.93462 A33 1.92458 -0.00041 -0.00171 -0.00940 -0.01127 1.91331 A34 1.93404 0.00095 0.00558 0.01163 0.01729 1.95133 A35 1.90136 -0.00015 0.00087 -0.00071 0.00023 1.90159 D1 -3.13726 0.00045 0.05857 0.06987 0.12827 -3.00899 D2 -0.91248 0.00155 0.05515 0.06538 0.12069 -0.79179 D3 1.13042 0.00100 0.05680 0.06819 0.12501 1.25543 D4 0.93716 -0.00204 -0.07169 -0.06436 -0.13607 0.80109 D5 3.11001 -0.00048 -0.07388 -0.05849 -0.13232 2.97770 D6 -1.11524 -0.00106 -0.06909 -0.06918 -0.13830 -1.25354 D7 3.12121 -0.00021 -0.05777 -0.05695 -0.11454 3.00667 D8 0.93815 -0.00176 -0.05517 -0.05788 -0.11326 0.82489 D9 -1.12672 -0.00145 -0.05606 -0.05384 -0.10986 -1.23658 D10 3.10840 0.00110 0.00524 0.03983 0.04511 -3.12968 D11 -1.06833 -0.00035 -0.00038 0.01496 0.01445 -1.05388 D12 1.03147 0.00009 0.00453 0.02553 0.03014 1.06161 D13 -3.13987 -0.00077 -0.01251 -0.04348 -0.05596 3.08736 D14 1.05832 -0.00037 -0.00328 -0.02920 -0.03254 1.02578 D15 -1.05099 0.00009 -0.00980 -0.03121 -0.04098 -1.09197 D16 -0.97315 0.00023 0.02462 0.12113 0.14576 -0.82739 D17 -3.05110 0.00046 0.03029 0.12315 0.15345 -2.89766 D18 1.10093 0.00038 0.03551 0.12406 0.15957 1.26051 D19 -3.04813 0.00057 0.03827 0.12474 0.16303 -2.88510 D20 1.15710 0.00080 0.04393 0.12676 0.17072 1.32783 D21 -0.97405 0.00072 0.04916 0.12767 0.17685 -0.79720 D22 1.05604 0.00012 0.03168 0.11667 0.14832 1.20437 D23 -1.02191 0.00035 0.03735 0.11869 0.15601 -0.86589 D24 3.13013 0.00027 0.04257 0.11960 0.16214 -2.99092 D25 0.93202 -0.00013 -0.05417 -0.04524 -0.09939 0.83263 D26 3.00930 -0.00042 -0.06816 -0.04908 -0.11728 2.89203 D27 -1.10768 0.00009 -0.06081 -0.04565 -0.10641 -1.21409 D28 2.97564 -0.00076 -0.06996 -0.05174 -0.12169 2.85394 D29 -1.23027 -0.00105 -0.08394 -0.05558 -0.13959 -1.36985 D30 0.93593 -0.00054 -0.07659 -0.05215 -0.12872 0.80722 D31 -1.12644 -0.00017 -0.06225 -0.04309 -0.10532 -1.23177 D32 0.95084 -0.00046 -0.07623 -0.04694 -0.12321 0.82763 D33 3.11704 0.00005 -0.06889 -0.04350 -0.11235 3.00469 D34 1.02616 0.00032 0.15771 -0.01471 0.14314 1.16930 D35 -1.09789 0.00057 0.15731 -0.00174 0.15547 -0.94242 D36 3.11228 0.00077 0.16331 -0.00255 0.16078 -3.01013 D37 3.11039 0.00005 0.15167 -0.01182 0.13997 -3.03283 D38 0.98634 0.00030 0.15127 0.00115 0.15230 1.13864 D39 -1.08667 0.00050 0.15727 0.00034 0.15760 -0.92906 D40 -1.04706 -0.00003 0.14323 -0.00806 0.13529 -0.91177 D41 3.11207 0.00023 0.14284 0.00491 0.14762 -3.02350 D42 1.03906 0.00043 0.14884 0.00411 0.15293 1.19199 D43 -0.87493 -0.00079 -0.09205 0.06146 -0.03074 -0.90568 D44 1.21914 -0.00082 -0.09912 0.05408 -0.04496 1.17418 D45 -2.95743 -0.00066 -0.09551 0.05460 -0.04090 -2.99834 D46 -2.91349 0.00014 -0.07755 0.06248 -0.01518 -2.92867 D47 -0.81941 0.00010 -0.08461 0.05510 -0.02940 -0.84881 D48 1.28720 0.00026 -0.08101 0.05562 -0.02534 1.26185 D49 1.19930 -0.00027 -0.08569 0.05728 -0.02853 1.17076 D50 -2.98981 -0.00031 -0.09276 0.04991 -0.04275 -3.03257 D51 -0.88320 -0.00014 -0.08916 0.05043 -0.03870 -0.92190 Item Value Threshold Converged? Maximum Force 0.002360 0.002500 YES RMS Force 0.000869 0.001667 YES Maximum Displacement 0.599540 0.010000 NO RMS Displacement 0.142452 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.532234 0.000000 3 O 2.539713 4.646983 0.000000 4 O 4.672217 2.773328 5.909599 0.000000 5 O 4.665224 6.009636 2.601531 6.097337 0.000000 6 C 1.430028 2.387224 2.333159 3.785460 3.769511 7 C 2.320877 1.417895 3.779700 2.364082 4.731716 8 C 2.381933 3.819396 1.432580 4.597767 2.336278 9 C 3.719731 2.347559 4.672773 1.421159 4.936171 10 C 3.786221 4.735634 2.381243 4.798893 1.431883 11 H 0.971456 3.469677 1.969292 5.533934 4.423365 12 H 3.475361 5.530316 0.971002 6.532908 2.061716 13 H 1.958432 0.971675 4.376241 3.669717 6.101109 14 H 5.535876 6.703579 3.481472 6.521515 0.967148 15 H 5.521024 3.623482 6.562963 0.967719 6.466640 16 H 2.082562 2.703295 2.644799 4.098758 4.003018 17 H 2.640167 2.084428 3.998681 2.532092 4.797885 18 H 2.706882 4.058777 2.085544 4.624262 2.622127 19 H 4.020677 4.842294 2.688573 5.029022 2.097968 20 H 4.294963 4.717423 3.349923 4.161037 2.091071 21 H 3.996016 2.529996 4.946197 2.097788 5.328272 22 H 4.113179 3.307282 4.451459 2.083997 4.160799 6 7 8 9 10 6 C 0.000000 7 C 1.542946 0.000000 8 C 1.539154 2.670059 0.000000 9 C 2.593527 1.515649 3.409598 0.000000 10 C 2.620635 3.464346 1.523790 3.559571 0.000000 11 H 1.934971 3.170807 2.380771 4.473318 3.775826 12 H 3.180745 4.545584 1.940460 5.304858 2.404976 13 H 2.381707 1.916494 3.793144 3.175188 4.948394 14 H 4.531927 5.406641 3.198647 5.380040 1.972205 15 H 4.513867 3.208831 5.227255 1.947895 5.176373 16 H 1.103510 2.167865 2.158563 2.770434 2.781804 17 H 2.155888 1.103611 2.822470 2.137644 3.716463 18 H 2.171603 2.850586 1.102158 3.685320 2.148196 19 H 2.804766 3.744361 2.159104 3.674034 1.101206 20 H 3.008551 3.353283 2.183586 3.091143 1.097301 21 H 2.875846 2.139985 3.863700 1.102472 3.898752 22 H 2.802126 2.153248 3.100469 1.099560 2.848462 11 12 13 14 15 11 H 0.000000 12 H 2.887227 0.000000 13 H 2.878735 5.300864 0.000000 14 H 5.312473 2.910715 6.881650 0.000000 15 H 6.344938 7.128234 4.556710 6.763299 0.000000 16 H 2.373371 3.472462 2.806684 4.630403 4.687003 17 H 3.465412 4.662596 2.367152 5.521715 3.434850 18 H 2.808863 2.373171 3.993705 3.515850 5.308856 19 H 3.966880 2.812241 5.098893 2.349112 5.318967 20 H 4.493427 3.406648 5.103377 2.365270 4.423441 21 H 4.687170 5.622985 3.377553 5.699838 2.341978 22 H 4.718211 4.909192 4.018725 4.494045 2.329318 16 17 18 19 20 16 H 0.000000 17 H 3.062245 0.000000 18 H 3.068869 2.557896 0.000000 19 H 2.513683 4.272970 3.060848 0.000000 20 H 3.262517 3.491993 2.462489 1.789317 0.000000 21 H 2.617633 3.044668 4.388612 3.691036 3.581974 22 H 3.002938 2.523267 3.347938 3.064017 2.157004 21 22 21 H 0.000000 22 H 1.786728 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.054078 2.107095 -0.138577 2 8 0 -2.373499 1.140708 0.175418 3 8 0 2.272383 1.111808 0.078505 4 8 0 -3.007747 -1.506605 -0.354502 5 8 0 3.085596 -1.342852 -0.206617 6 6 0 -0.022577 0.736409 0.267879 7 6 0 -1.384806 0.207698 -0.227579 8 6 0 1.283758 0.142046 -0.288192 9 6 0 -1.817254 -1.134963 0.326895 10 6 0 1.741158 -1.201879 0.265509 11 1 0 0.834198 2.456573 0.041860 12 1 0 3.131336 0.717404 -0.143959 13 1 0 -2.008330 2.011552 -0.053566 14 1 0 3.461356 -2.159565 0.149978 15 1 0 -3.297375 -2.358684 0.001248 16 1 0 0.006195 0.671723 1.369116 17 1 0 -1.340306 0.131708 -1.327671 18 1 0 1.216134 0.067911 -1.385773 19 1 0 1.706509 -1.179635 1.365945 20 1 0 1.112516 -2.026160 -0.094269 21 1 0 -1.981255 -1.031273 1.412158 22 1 0 -1.023879 -1.878648 0.164046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8994713 0.7699117 0.5697405 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 605.0002908851 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -573.804945064 A.U. after 11 cycles Convg = 0.7917D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010000649 RMS 0.002123653 Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.85D-01 RLast= 8.49D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00168 0.00241 0.00279 0.00493 0.00907 Eigenvalues --- 0.01282 0.01304 0.01368 0.01396 0.03529 Eigenvalues --- 0.03792 0.04107 0.04853 0.04926 0.05266 Eigenvalues --- 0.05474 0.05690 0.05872 0.06065 0.07796 Eigenvalues --- 0.08339 0.08583 0.10842 0.11582 0.13424 Eigenvalues --- 0.13770 0.15586 0.16000 0.16001 0.16036 Eigenvalues --- 0.16097 0.17149 0.17640 0.18462 0.19032 Eigenvalues --- 0.19786 0.22149 0.23339 0.26668 0.27796 Eigenvalues --- 0.28975 0.30446 0.31786 0.34352 0.34406 Eigenvalues --- 0.34432 0.34570 0.34622 0.35046 0.36061 Eigenvalues --- 0.40761 0.40832 0.40996 0.41732 0.42651 Eigenvalues --- 0.51023 0.51088 0.51335 0.51364 0.51605 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.34953 1.33326 0.02448 -0.79937 0.09211 Cosine: 0.783 > 0.670 Length: 0.608 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.06918258 RMS(Int)= 0.00265164 Iteration 2 RMS(Cart)= 0.00290627 RMS(Int)= 0.00010083 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00010075 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010075 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70236 0.00099 0.00059 0.00157 0.00217 2.70453 R2 1.83579 0.00134 -0.00039 0.00274 0.00235 1.83813 R3 2.67943 0.00050 0.00037 -0.00112 -0.00075 2.67868 R4 1.83620 0.00095 -0.00081 0.00315 0.00234 1.83854 R5 2.70718 0.00066 -0.00128 0.00230 0.00102 2.70820 R6 1.83493 0.00137 -0.00014 0.00235 0.00221 1.83714 R7 2.68560 -0.00073 -0.00155 -0.00183 -0.00337 2.68223 R8 1.82872 0.00109 0.00108 -0.00020 0.00088 1.82961 R9 2.70587 -0.00037 -0.00226 0.00134 -0.00093 2.70494 R10 1.82765 0.00118 0.00095 0.00041 0.00136 1.82900 R11 2.91574 0.00220 0.00375 0.00366 0.00741 2.92316 R12 2.90858 0.00002 0.00446 -0.00121 0.00325 2.91183 R13 2.08533 -0.00001 -0.00001 0.00008 0.00007 2.08540 R14 2.86416 0.00376 0.00588 -0.00448 0.00141 2.86557 R15 2.08552 0.00005 0.00005 0.00003 0.00007 2.08560 R16 2.87955 0.00284 -0.00025 0.00666 0.00640 2.88595 R17 2.08278 -0.00044 -0.00019 -0.00055 -0.00074 2.08204 R18 2.08337 -0.00094 0.00000 -0.00144 -0.00144 2.08193 R19 2.07787 0.00188 -0.00075 0.00211 0.00136 2.07923 R20 2.08098 -0.00059 -0.00067 -0.00013 -0.00080 2.08018 R21 2.07360 0.00054 -0.00103 0.00031 -0.00072 2.07288 A1 1.84615 0.00092 0.00240 -0.00007 0.00234 1.84848 A2 1.83455 0.00085 -0.00127 0.00394 0.00268 1.83723 A3 1.85133 -0.00037 0.00364 -0.00771 -0.00408 1.84725 A4 1.88043 0.00004 -0.00012 0.00636 0.00624 1.88667 A5 1.90325 -0.00063 0.00174 0.00254 0.00428 1.90754 A6 1.79028 0.00579 -0.00190 0.01277 0.01094 1.80123 A7 1.86100 0.00155 -0.00430 0.00931 0.00515 1.86615 A8 1.91814 -0.00200 0.00610 -0.00445 0.00167 1.91981 A9 2.09554 -0.01000 0.00404 -0.02217 -0.01833 2.07721 A10 1.90010 0.00229 -0.00148 0.00404 0.00243 1.90253 A11 1.89207 0.00263 -0.00172 0.00163 -0.00020 1.89187 A12 1.87431 0.00446 -0.00173 0.01356 0.01184 1.88615 A13 1.85458 0.00100 -0.00019 0.00020 0.00012 1.85470 A14 1.93557 -0.00150 0.00640 -0.00267 0.00377 1.93934 A15 2.02415 -0.00649 -0.00137 -0.00525 -0.00666 2.01750 A16 1.88397 0.00120 -0.00408 0.00257 -0.00160 1.88237 A17 1.89144 0.00130 0.00135 -0.00838 -0.00697 1.88447 A18 1.80475 0.00365 -0.00031 0.00794 0.00769 1.81245 A19 1.87221 0.00132 -0.00633 0.00882 0.00265 1.87486 A20 1.92067 -0.00145 0.00350 -0.00144 0.00211 1.92278 A21 2.05338 -0.00589 0.00252 -0.00969 -0.00737 2.04601 A22 1.91100 0.00087 0.00136 -0.00406 -0.00282 1.90818 A23 1.89753 0.00161 -0.00056 -0.00062 -0.00125 1.89628 A24 1.87053 0.00312 0.00834 -0.00738 0.00093 1.87146 A25 1.95192 -0.00082 -0.00154 0.00198 0.00063 1.95255 A26 1.93537 -0.00140 -0.00611 0.00866 0.00264 1.93800 A27 1.89573 -0.00088 0.00687 -0.01771 -0.01085 1.88488 A28 1.91676 0.00004 -0.00606 0.01519 0.00901 1.92577 A29 1.89309 -0.00004 -0.00168 -0.00092 -0.00241 1.89067 A30 1.82230 0.00492 0.00242 0.00594 0.00828 1.83058 A31 1.94016 -0.00147 -0.00370 0.00264 -0.00099 1.93917 A32 1.93462 -0.00172 -0.00204 -0.00201 -0.00385 1.93077 A33 1.91331 -0.00039 0.00349 -0.00743 -0.00412 1.90919 A34 1.95133 -0.00174 -0.00212 0.00491 0.00267 1.95400 A35 1.90159 0.00046 0.00175 -0.00370 -0.00174 1.89985 D1 -3.00899 0.00473 -0.00497 0.07951 0.07435 -2.93464 D2 -0.79179 -0.00294 -0.00398 0.06543 0.06165 -0.73014 D3 1.25543 0.00000 -0.00505 0.07027 0.06521 1.32063 D4 0.80109 0.00216 -0.00418 -0.05963 -0.06383 0.73726 D5 2.97770 -0.00246 -0.00697 -0.05804 -0.06491 2.91279 D6 -1.25354 -0.00112 -0.00176 -0.06933 -0.07117 -1.32471 D7 3.00667 -0.00260 0.00194 -0.06477 -0.06269 2.94399 D8 0.82489 0.00159 0.00291 -0.06232 -0.05969 0.76520 D9 -1.23658 -0.00031 0.00490 -0.06592 -0.06089 -1.29747 D10 -3.12968 0.00067 -0.02013 0.05576 0.03570 -3.09398 D11 -1.05388 0.00109 -0.00742 0.03064 0.02342 -1.03046 D12 1.06161 -0.00050 -0.01401 0.03688 0.02260 1.08421 D13 3.08736 0.00020 0.01601 -0.04847 -0.03246 3.05490 D14 1.02578 -0.00144 0.01289 -0.04442 -0.03187 0.99391 D15 -1.09197 0.00015 0.01343 -0.04014 -0.02638 -1.11834 D16 -0.82739 -0.00112 -0.07653 0.08194 0.00533 -0.82206 D17 -2.89766 -0.00158 -0.07432 0.07511 0.00077 -2.89689 D18 1.26051 0.00022 -0.07209 0.08764 0.01551 1.27602 D19 -2.88510 -0.00200 -0.07188 0.07251 0.00067 -2.88443 D20 1.32783 -0.00246 -0.06967 0.06568 -0.00390 1.32393 D21 -0.79720 -0.00066 -0.06744 0.07821 0.01084 -0.78635 D22 1.20437 0.00042 -0.07108 0.08486 0.01374 1.21811 D23 -0.86589 -0.00005 -0.06886 0.07803 0.00917 -0.85672 D24 -2.99092 0.00176 -0.06664 0.09056 0.02392 -2.96700 D25 0.83263 -0.00047 0.01529 0.01076 0.02610 0.85874 D26 2.89203 0.00059 0.00873 0.02224 0.03089 2.92292 D27 -1.21409 -0.00109 0.01075 0.01012 0.02094 -1.19315 D28 2.85394 0.00221 0.01192 0.02123 0.03314 2.88708 D29 -1.36985 0.00326 0.00535 0.03271 0.03793 -1.33192 D30 0.80722 0.00158 0.00738 0.02058 0.02798 0.83519 D31 -1.23177 -0.00032 0.01126 0.01013 0.02145 -1.21031 D32 0.82763 0.00074 0.00470 0.02161 0.02624 0.85387 D33 3.00469 -0.00094 0.00672 0.00948 0.01629 3.02098 D34 1.16930 -0.00068 0.08944 -0.00529 0.08412 1.25342 D35 -0.94242 -0.00102 0.08230 0.00658 0.08890 -0.85352 D36 -3.01013 -0.00047 0.08372 0.00940 0.09310 -2.91703 D37 -3.03283 0.00175 0.08635 0.00884 0.09515 -2.93767 D38 1.13864 0.00142 0.07921 0.02071 0.09993 1.23857 D39 -0.92906 0.00197 0.08062 0.02353 0.10413 -0.82494 D40 -0.91177 -0.00014 0.08115 0.00209 0.08325 -0.82853 D41 -3.02350 -0.00048 0.07401 0.01396 0.08803 -2.93547 D42 1.19199 0.00007 0.07543 0.01678 0.09222 1.28421 D43 -0.90568 0.00012 -0.06128 -0.01113 -0.07247 -0.97814 D44 1.17418 0.00092 -0.06264 -0.00843 -0.07111 1.10308 D45 -2.99834 0.00010 -0.05945 -0.01492 -0.07435 -3.07269 D46 -2.92867 -0.00198 -0.05784 -0.02194 -0.07980 -3.00847 D47 -0.84881 -0.00118 -0.05920 -0.01924 -0.07844 -0.92726 D48 1.26185 -0.00200 -0.05601 -0.02573 -0.08168 1.18017 D49 1.17076 0.00001 -0.06090 -0.00823 -0.06916 1.10160 D50 -3.03257 0.00081 -0.06227 -0.00553 -0.06780 -3.10037 D51 -0.92190 -0.00001 -0.05908 -0.01203 -0.07104 -0.99294 Item Value Threshold Converged? Maximum Force 0.010001 0.002500 NO RMS Force 0.002124 0.001667 NO Maximum Displacement 0.287103 0.010000 NO RMS Displacement 0.069469 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.559856 0.000000 3 O 2.571601 4.680562 0.000000 4 O 4.692649 2.825742 5.864130 0.000000 5 O 4.700603 5.991844 2.659127 5.906979 0.000000 6 C 1.431175 2.400466 2.342015 3.778149 3.782523 7 C 2.335020 1.417499 3.787875 2.364094 4.684938 8 C 2.388801 3.823379 1.433118 4.528937 2.346099 9 C 3.728831 2.347963 4.656039 1.419375 4.849066 10 C 3.795287 4.715651 2.386768 4.662490 1.431392 11 H 0.972699 3.511708 1.988839 5.538788 4.464333 12 H 3.516479 5.555605 0.972174 6.452153 2.109155 13 H 1.972059 0.972914 4.405236 3.727147 6.097577 14 H 5.566510 6.681058 3.520141 6.320790 0.967866 15 H 5.540219 3.653887 6.523593 0.968186 6.288883 16 H 2.084774 2.727013 2.643307 4.110447 4.038119 17 H 2.662283 2.086753 4.003914 2.490374 4.711110 18 H 2.701534 4.052155 2.087210 4.546457 2.597549 19 H 4.044124 4.873578 2.656667 4.972057 2.096521 20 H 4.272440 4.631994 3.358596 3.947304 2.087645 21 H 4.013304 2.480886 4.991931 2.096072 5.357119 22 H 4.097471 3.305186 4.380776 2.084846 4.023040 6 7 8 9 10 6 C 0.000000 7 C 1.546868 0.000000 8 C 1.540875 2.660701 0.000000 9 C 2.592077 1.516394 3.388794 0.000000 10 C 2.619139 3.426976 1.527178 3.494663 0.000000 11 H 1.938464 3.179228 2.366439 4.479760 3.784325 12 H 3.182834 4.544213 1.938944 5.263615 2.383104 13 H 2.374267 1.918874 3.793203 3.172488 4.928822 14 H 4.541891 5.359058 3.208391 5.288212 1.975132 15 H 4.511851 3.211395 5.175556 1.950845 5.056641 16 H 1.103545 2.173135 2.159946 2.765937 2.787281 17 H 2.158137 1.103650 2.801759 2.133133 3.657553 18 H 2.170743 2.842007 1.101768 3.676842 2.149941 19 H 2.827669 3.754004 2.158740 3.663640 1.100784 20 H 2.971962 3.265244 2.188193 2.963812 1.096919 21 H 2.909686 2.132017 3.908900 1.101711 3.935781 22 H 2.765312 2.160986 3.050993 1.100280 2.728717 11 12 13 14 15 11 H 0.000000 12 H 2.915924 0.000000 13 H 2.906452 5.332478 0.000000 14 H 5.350193 2.926124 6.871636 0.000000 15 H 6.353423 7.050697 4.592924 6.570963 0.000000 16 H 2.403460 3.450922 2.792589 4.658109 4.696047 17 H 3.459766 4.665535 2.400043 5.437281 3.410448 18 H 2.759882 2.396145 3.993180 3.505808 5.257615 19 H 3.991375 2.720810 5.111325 2.340485 5.271481 20 H 4.475055 3.410726 5.030884 2.374380 4.231328 21 H 4.732423 5.647364 3.321227 5.727816 2.337421 22 H 4.682431 4.811687 4.010465 4.347567 2.343398 16 17 18 19 20 16 H 0.000000 17 H 3.064198 0.000000 18 H 3.068999 2.536242 0.000000 19 H 2.546470 4.259589 3.061651 0.000000 20 H 3.220528 3.395932 2.491367 1.787551 0.000000 21 H 2.664333 3.030106 4.429874 3.791439 3.548368 22 H 2.924670 2.562967 3.354992 2.961382 2.002792 21 22 21 H 0.000000 22 H 1.785140 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.065368 2.144386 -0.160362 2 8 0 -2.398594 1.136149 0.143571 3 8 0 2.281721 1.125464 0.096737 4 8 0 -2.890373 -1.595961 -0.384210 5 8 0 3.012105 -1.407593 -0.251283 6 6 0 -0.028091 0.780945 0.273112 7 6 0 -1.382057 0.216874 -0.218213 8 6 0 1.277698 0.172131 -0.273294 9 6 0 -1.788046 -1.119466 0.372397 10 6 0 1.705002 -1.182747 0.287056 11 1 0 0.837893 2.486000 -0.043908 12 1 0 3.134989 0.690081 -0.069086 13 1 0 -2.030174 2.015257 -0.051358 14 1 0 3.378752 -2.219228 0.127640 15 1 0 -3.187800 -2.428970 0.009512 16 1 0 0.001246 0.736045 1.375353 17 1 0 -1.322576 0.100863 -1.314136 18 1 0 1.213034 0.095085 -1.370461 19 1 0 1.732484 -1.131361 1.386296 20 1 0 1.020136 -1.985238 -0.013273 21 1 0 -2.054734 -0.957688 1.429029 22 1 0 -0.946225 -1.826825 0.332429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8206527 0.7924647 0.5758983 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 604.8319964341 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -573.805740313 A.U. after 11 cycles Convg = 0.6397D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004372035 RMS 0.001060783 Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.91D-01 RLast= 4.23D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00177 0.00242 0.00380 0.00626 0.01103 Eigenvalues --- 0.01285 0.01307 0.01369 0.01449 0.03638 Eigenvalues --- 0.03857 0.04291 0.04846 0.04911 0.05329 Eigenvalues --- 0.05609 0.05650 0.05941 0.06370 0.07711 Eigenvalues --- 0.08196 0.08509 0.10907 0.11592 0.13434 Eigenvalues --- 0.13761 0.15704 0.16000 0.16004 0.16017 Eigenvalues --- 0.16081 0.17158 0.17496 0.18492 0.18992 Eigenvalues --- 0.19843 0.22128 0.23296 0.25870 0.26756 Eigenvalues --- 0.28939 0.29356 0.30601 0.34354 0.34406 Eigenvalues --- 0.34425 0.34553 0.34590 0.35032 0.35699 Eigenvalues --- 0.40780 0.40936 0.41024 0.41819 0.42635 Eigenvalues --- 0.50993 0.51088 0.51335 0.51350 0.51527 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.63907 -0.02206 0.62213 -0.04712 -0.25220 DIIS coeff's: 0.06017 Cosine: 0.794 > 0.620 Length: 0.918 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.04603209 RMS(Int)= 0.00106541 Iteration 2 RMS(Cart)= 0.00142409 RMS(Int)= 0.00007476 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00007476 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007476 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70453 -0.00085 -0.00076 -0.00013 -0.00088 2.70365 R2 1.83813 0.00042 -0.00060 0.00150 0.00090 1.83903 R3 2.67868 0.00054 0.00165 -0.00058 0.00107 2.67975 R4 1.83854 0.00021 -0.00082 0.00133 0.00052 1.83906 R5 2.70820 -0.00008 -0.00102 0.00086 -0.00016 2.70804 R6 1.83714 0.00077 -0.00042 0.00162 0.00120 1.83834 R7 2.68223 0.00049 0.00165 -0.00131 0.00035 2.68258 R8 1.82961 0.00053 0.00105 -0.00003 0.00102 1.83062 R9 2.70494 -0.00064 -0.00081 -0.00044 -0.00125 2.70369 R10 1.82900 0.00046 0.00080 0.00015 0.00095 1.82995 R11 2.92316 -0.00004 -0.00114 0.00184 0.00071 2.92386 R12 2.91183 -0.00088 0.00103 -0.00335 -0.00232 2.90951 R13 2.08540 -0.00008 -0.00081 0.00058 -0.00023 2.08517 R14 2.86557 0.00437 0.00466 0.00790 0.01256 2.87813 R15 2.08560 0.00002 -0.00080 0.00082 0.00003 2.08562 R16 2.88595 -0.00075 -0.00085 0.00160 0.00075 2.88670 R17 2.08204 -0.00036 -0.00040 -0.00041 -0.00081 2.08123 R18 2.08193 -0.00056 -0.00016 -0.00118 -0.00133 2.08060 R19 2.07923 0.00025 -0.00145 0.00234 0.00089 2.08012 R20 2.08018 -0.00027 -0.00057 -0.00014 -0.00071 2.07947 R21 2.07288 0.00009 -0.00045 0.00065 0.00020 2.07308 A1 1.84848 0.00059 0.00026 0.00260 0.00286 1.85135 A2 1.83723 0.00082 -0.00079 0.00434 0.00356 1.84078 A3 1.84725 0.00010 0.00327 -0.00296 0.00031 1.84756 A4 1.88667 -0.00072 -0.00583 0.00350 -0.00234 1.88433 A5 1.90754 -0.00188 -0.00531 -0.00159 -0.00689 1.90064 A6 1.80123 0.00314 -0.00117 0.01626 0.01513 1.81635 A7 1.86615 0.00003 -0.00232 0.00368 0.00151 1.86766 A8 1.91981 -0.00149 -0.00077 -0.00314 -0.00394 1.91587 A9 2.07721 -0.00436 0.00761 -0.02583 -0.01825 2.05896 A10 1.90253 0.00096 -0.00273 0.00585 0.00305 1.90558 A11 1.89187 0.00171 -0.00105 0.00422 0.00313 1.89500 A12 1.88615 0.00156 -0.00411 0.01260 0.00853 1.89468 A13 1.85470 0.00102 0.00099 0.00504 0.00610 1.86081 A14 1.93934 -0.00137 -0.00264 -0.00268 -0.00530 1.93404 A15 2.01750 -0.00301 0.00148 -0.01348 -0.01199 2.00550 A16 1.88237 0.00091 0.00027 0.00095 0.00123 1.88360 A17 1.88447 0.00081 0.00361 -0.00251 0.00114 1.88561 A18 1.81245 0.00172 0.00030 0.00895 0.00926 1.82171 A19 1.87486 0.00024 -0.00175 0.00868 0.00700 1.88186 A20 1.92278 -0.00127 -0.00206 -0.00601 -0.00805 1.91473 A21 2.04601 -0.00153 0.00226 -0.00703 -0.00484 2.04118 A22 1.90818 0.00006 0.00082 -0.00523 -0.00445 1.90373 A23 1.89628 0.00073 0.00007 0.00088 0.00095 1.89723 A24 1.87146 0.00229 0.00773 0.00169 0.00945 1.88091 A25 1.95255 -0.00076 -0.00359 0.00141 -0.00187 1.95067 A26 1.93800 -0.00146 -0.00810 0.00270 -0.00535 1.93266 A27 1.88488 -0.00036 0.00971 -0.01047 -0.00076 1.88413 A28 1.92577 0.00052 -0.00666 0.01017 0.00339 1.92916 A29 1.89067 -0.00017 0.00078 -0.00550 -0.00459 1.88608 A30 1.83058 0.00058 0.00440 0.00014 0.00452 1.83510 A31 1.93917 -0.00066 -0.00284 -0.00082 -0.00345 1.93573 A32 1.93077 0.00030 -0.00333 0.00560 0.00236 1.93313 A33 1.90919 0.00010 0.00449 -0.00410 0.00034 1.90953 A34 1.95400 -0.00053 -0.00433 0.00054 -0.00393 1.95007 A35 1.89985 0.00020 0.00139 -0.00139 0.00013 1.89999 D1 -2.93464 0.00160 -0.05072 0.05580 0.00503 -2.92961 D2 -0.73014 -0.00174 -0.04374 0.03654 -0.00714 -0.73727 D3 1.32063 -0.00048 -0.04662 0.04198 -0.00466 1.31598 D4 0.73726 0.00137 0.04493 -0.04012 0.00476 0.74203 D5 2.91279 -0.00074 0.04493 -0.04599 -0.00100 2.91179 D6 -1.32471 0.00010 0.04859 -0.04746 0.00112 -1.32359 D7 2.94399 0.00015 0.04343 -0.02678 0.01670 2.96069 D8 0.76520 0.00086 0.04161 -0.02801 0.01347 0.77867 D9 -1.29747 0.00055 0.04349 -0.03083 0.01273 -1.28474 D10 -3.09398 0.00071 -0.02698 0.05336 0.02639 -3.06760 D11 -1.03046 0.00125 -0.01239 0.04246 0.03029 -1.00017 D12 1.08421 -0.00051 -0.01862 0.03828 0.01944 1.10365 D13 3.05490 -0.00033 0.02634 -0.04655 -0.02025 3.03465 D14 0.99391 -0.00045 0.02005 -0.04134 -0.02152 0.97240 D15 -1.11834 -0.00046 0.02160 -0.04283 -0.02097 -1.13931 D16 -0.82206 0.00028 -0.05191 0.08639 0.03440 -0.78766 D17 -2.89689 -0.00023 -0.05122 0.07937 0.02811 -2.86878 D18 1.27602 0.00004 -0.05718 0.09083 0.03360 1.30961 D19 -2.88443 0.00033 -0.05247 0.08397 0.03154 -2.85289 D20 1.32393 -0.00018 -0.05178 0.07695 0.02525 1.34917 D21 -0.78635 0.00009 -0.05774 0.08841 0.03073 -0.75562 D22 1.21811 0.00058 -0.05456 0.09356 0.03899 1.25709 D23 -0.85672 0.00006 -0.05386 0.08654 0.03270 -0.82403 D24 -2.96700 0.00033 -0.05982 0.09800 0.03818 -2.92882 D25 0.85874 -0.00114 0.01312 -0.01743 -0.00430 0.85444 D26 2.92292 -0.00046 0.01253 -0.00404 0.00843 2.93135 D27 -1.19315 -0.00060 0.01498 -0.01277 0.00223 -1.19092 D28 2.88708 0.00028 0.01454 -0.00933 0.00523 2.89231 D29 -1.33192 0.00096 0.01395 0.00406 0.01796 -1.31396 D30 0.83519 0.00082 0.01640 -0.00467 0.01176 0.84695 D31 -1.21031 -0.00030 0.01580 -0.01795 -0.00213 -1.21244 D32 0.85387 0.00038 0.01520 -0.00456 0.01061 0.86447 D33 3.02098 0.00024 0.01766 -0.01329 0.00440 3.02538 D34 1.25342 -0.00046 -0.02759 0.06072 0.03306 1.28648 D35 -0.85352 -0.00064 -0.03360 0.06389 0.03037 -0.82315 D36 -2.91703 -0.00051 -0.03653 0.07099 0.03445 -2.88258 D37 -2.93767 0.00041 -0.03112 0.07206 0.04086 -2.89682 D38 1.23857 0.00023 -0.03713 0.07523 0.03817 1.27674 D39 -0.82494 0.00036 -0.04007 0.08233 0.04225 -0.78269 D40 -0.82853 0.00019 -0.02698 0.06245 0.03540 -0.79312 D41 -2.93547 0.00001 -0.03299 0.06562 0.03271 -2.90276 D42 1.28421 0.00013 -0.03593 0.07273 0.03679 1.32100 D43 -0.97814 0.00152 0.01495 0.06148 0.07645 -0.90169 D44 1.10308 0.00112 0.01660 0.05854 0.07507 1.17815 D45 -3.07269 0.00109 0.01855 0.05436 0.07293 -2.99976 D46 -3.00847 0.00008 0.01443 0.04798 0.06244 -2.94604 D47 -0.92726 -0.00032 0.01609 0.04503 0.06106 -0.86619 D48 1.18017 -0.00035 0.01803 0.04086 0.05892 1.23909 D49 1.10160 0.00055 0.01159 0.05970 0.07132 1.17292 D50 -3.10037 0.00014 0.01324 0.05675 0.06995 -3.03042 D51 -0.99294 0.00012 0.01519 0.05257 0.06780 -0.92514 Item Value Threshold Converged? Maximum Force 0.004372 0.002500 NO RMS Force 0.001061 0.001667 YES Maximum Displacement 0.212371 0.010000 NO RMS Displacement 0.046190 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.570226 0.000000 3 O 2.580511 4.695731 0.000000 4 O 4.723743 2.867286 5.842120 0.000000 5 O 4.698065 5.988724 2.628023 5.852418 0.000000 6 C 1.430707 2.408613 2.349411 3.778736 3.776898 7 C 2.348857 1.418064 3.786983 2.377894 4.675010 8 C 2.388758 3.816151 1.433035 4.493557 2.349973 9 C 3.736331 2.359191 4.647568 1.419558 4.834599 10 C 3.794062 4.701857 2.393138 4.575355 1.430731 11 H 0.973174 3.525782 2.002771 5.560372 4.459630 12 H 3.523255 5.564479 0.972808 6.412307 2.075029 13 H 1.989692 0.973187 4.430547 3.766014 6.099356 14 H 5.557191 6.668183 3.493241 6.242597 0.968367 15 H 5.561261 3.681628 6.501479 0.968724 6.244730 16 H 2.081465 2.757434 2.655428 4.104786 4.015603 17 H 2.696256 2.083541 3.991669 2.493748 4.688934 18 H 2.696790 4.022590 2.081077 4.513613 2.638534 19 H 4.032510 4.829608 2.700433 4.821752 2.093235 20 H 4.280569 4.633625 3.358634 3.866394 2.088815 21 H 4.014845 2.480234 5.016808 2.094387 5.381780 22 H 4.093166 3.312791 4.348569 2.081622 4.000506 6 7 8 9 10 6 C 0.000000 7 C 1.547241 0.000000 8 C 1.539646 2.645564 0.000000 9 C 2.588141 1.523041 3.376991 0.000000 10 C 2.614556 3.394681 1.527576 3.454577 0.000000 11 H 1.940364 3.190927 2.372443 4.482997 3.791840 12 H 3.190131 4.536356 1.939531 5.251461 2.397161 13 H 2.390015 1.922022 3.790897 3.184476 4.924985 14 H 4.527772 5.337360 3.208478 5.256264 1.970337 15 H 4.508414 3.222507 5.148542 1.949829 4.980071 16 H 1.103423 2.175636 2.161117 2.747217 2.788146 17 H 2.159400 1.103663 2.771266 2.139786 3.596093 18 H 2.166060 2.821125 1.101339 3.675854 2.150673 19 H 2.798030 3.679689 2.159057 3.548796 1.100407 20 H 2.989350 3.249505 2.185836 2.963128 1.097027 21 H 2.921409 2.136724 3.930410 1.101006 3.954525 22 H 2.745536 2.169637 3.032998 1.100750 2.668130 11 12 13 14 15 11 H 0.000000 12 H 2.929388 0.000000 13 H 2.930214 5.350002 0.000000 14 H 5.340754 2.906081 6.866213 0.000000 15 H 6.365749 7.015376 4.620157 6.501101 0.000000 16 H 2.400460 3.468530 2.838262 4.624541 4.677231 17 H 3.487278 4.636720 2.398843 5.402863 3.421297 18 H 2.763217 2.385148 3.959803 3.542383 5.243407 19 H 4.003485 2.793715 5.093115 2.324261 5.115805 20 H 4.487023 3.403412 5.033628 2.378281 4.176082 21 H 4.737259 5.678420 3.325739 5.738847 2.323614 22 H 4.668777 4.778920 4.018103 4.303618 2.344838 16 17 18 19 20 16 H 0.000000 17 H 3.064003 0.000000 18 H 3.067155 2.497486 0.000000 19 H 2.519418 4.166440 3.060021 0.000000 20 H 3.260837 3.323449 2.465223 1.787419 0.000000 21 H 2.671544 3.031913 4.450882 3.740082 3.623189 22 H 2.864316 2.587546 3.377018 2.793591 2.007982 21 22 21 H 0.000000 22 H 1.781986 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.052761 2.164180 -0.125874 2 8 0 -2.404109 1.152617 0.106421 3 8 0 2.291364 1.106749 0.088504 4 8 0 -2.844186 -1.637720 -0.385188 5 8 0 3.001295 -1.404486 -0.221663 6 6 0 -0.028963 0.793005 0.281848 7 6 0 -1.379391 0.228089 -0.219317 8 6 0 1.264953 0.177871 -0.281979 9 6 0 -1.784471 -1.105375 0.395042 10 6 0 1.665737 -1.197658 0.247910 11 1 0 0.853220 2.497597 -0.002994 12 1 0 3.134671 0.663094 -0.107353 13 1 0 -2.037769 2.029970 -0.101283 14 1 0 3.346569 -2.222429 0.164977 15 1 0 -3.149293 -2.452220 0.041340 16 1 0 0.003439 0.731566 1.383083 17 1 0 -1.306292 0.092687 -1.312201 18 1 0 1.190072 0.125450 -1.379518 19 1 0 1.633000 -1.189568 1.347800 20 1 0 0.997456 -1.985554 -0.120994 21 1 0 -2.096302 -0.919372 1.434455 22 1 0 -0.928772 -1.797522 0.414062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7983958 0.8019584 0.5780626 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 604.9178368522 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -573.806302091 A.U. after 10 cycles Convg = 0.6684D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001763968 RMS 0.000448238 Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 2.65D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00116 0.00265 0.00424 0.00595 0.01084 Eigenvalues --- 0.01283 0.01303 0.01345 0.01395 0.03690 Eigenvalues --- 0.03906 0.04594 0.04841 0.04898 0.05270 Eigenvalues --- 0.05501 0.05761 0.06018 0.06397 0.07601 Eigenvalues --- 0.08089 0.08462 0.11053 0.11658 0.13246 Eigenvalues --- 0.13760 0.15548 0.16000 0.16003 0.16028 Eigenvalues --- 0.16183 0.17100 0.17650 0.18339 0.18707 Eigenvalues --- 0.19919 0.22512 0.23085 0.26399 0.28615 Eigenvalues --- 0.29243 0.30061 0.30710 0.34353 0.34406 Eigenvalues --- 0.34448 0.34543 0.34622 0.35077 0.36074 Eigenvalues --- 0.40811 0.40934 0.41773 0.42549 0.43947 Eigenvalues --- 0.51087 0.51094 0.51344 0.51371 0.51844 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.46782 -0.14303 -0.33402 -0.16276 0.29574 DIIS coeff's: -0.12503 0.00127 Cosine: 0.946 > 0.500 Length: 0.910 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.15988806 RMS(Int)= 0.01241016 Iteration 2 RMS(Cart)= 0.01486159 RMS(Int)= 0.00016256 Iteration 3 RMS(Cart)= 0.00020500 RMS(Int)= 0.00008873 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008873 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70365 -0.00176 0.00012 -0.00562 -0.00550 2.69815 R2 1.83903 -0.00021 0.00128 -0.00018 0.00110 1.84013 R3 2.67975 -0.00060 0.00088 -0.00278 -0.00189 2.67786 R4 1.83906 -0.00014 0.00108 -0.00028 0.00080 1.83985 R5 2.70804 -0.00109 0.00020 -0.00347 -0.00327 2.70478 R6 1.83834 0.00003 0.00128 0.00087 0.00215 1.84049 R7 2.68258 0.00045 -0.00015 -0.00051 -0.00067 2.68191 R8 1.83062 -0.00004 0.00102 0.00000 0.00103 1.83165 R9 2.70369 -0.00001 -0.00071 -0.00139 -0.00210 2.70159 R10 1.82995 -0.00009 0.00110 -0.00006 0.00104 1.83099 R11 2.92386 -0.00072 0.00181 -0.00028 0.00153 2.92539 R12 2.90951 -0.00024 -0.00093 -0.00044 -0.00137 2.90814 R13 2.08517 0.00004 -0.00045 0.00102 0.00057 2.08574 R14 2.87813 0.00027 0.00792 0.00645 0.01436 2.89249 R15 2.08562 0.00002 -0.00029 0.00103 0.00073 2.08636 R16 2.88670 0.00017 0.00383 -0.00157 0.00226 2.88896 R17 2.08123 0.00011 -0.00080 0.00038 -0.00041 2.08082 R18 2.08060 -0.00022 -0.00133 -0.00116 -0.00249 2.07812 R19 2.08012 -0.00029 0.00072 0.00033 0.00105 2.08116 R20 2.07947 0.00012 -0.00075 0.00034 -0.00041 2.07906 R21 2.07308 -0.00005 -0.00003 -0.00012 -0.00015 2.07293 A1 1.85135 -0.00044 0.00187 -0.00078 0.00108 1.85243 A2 1.84078 -0.00002 0.00282 0.00136 0.00419 1.84497 A3 1.84756 -0.00021 -0.00110 -0.00148 -0.00258 1.84498 A4 1.88433 -0.00049 -0.00091 -0.00075 -0.00166 1.88267 A5 1.90064 -0.00053 -0.00400 -0.00286 -0.00686 1.89378 A6 1.81635 0.00069 0.01253 0.00916 0.02165 1.83800 A7 1.86766 0.00020 0.00326 -0.00203 0.00161 1.86927 A8 1.91587 -0.00058 -0.00300 -0.00245 -0.00572 1.91015 A9 2.05896 -0.00161 -0.01455 -0.02661 -0.04110 2.01786 A10 1.90558 0.00057 0.00143 0.01164 0.01290 1.91848 A11 1.89500 0.00070 0.00105 0.01043 0.01144 1.90644 A12 1.89468 0.00089 0.00771 0.01266 0.02036 1.91505 A13 1.86081 -0.00008 0.00433 -0.00289 0.00165 1.86245 A14 1.93404 -0.00063 -0.00359 -0.00403 -0.00775 1.92629 A15 2.00550 -0.00127 -0.00807 -0.01840 -0.02646 1.97904 A16 1.88360 0.00054 0.00041 0.00869 0.00897 1.89258 A17 1.88561 0.00052 -0.00093 0.00365 0.00269 1.88830 A18 1.82171 -0.00022 0.00692 0.00550 0.01247 1.83418 A19 1.88186 0.00010 0.00683 0.00054 0.00740 1.88926 A20 1.91473 -0.00004 -0.00434 -0.00257 -0.00685 1.90787 A21 2.04118 0.00032 -0.00535 -0.00113 -0.00660 2.03458 A22 1.90373 -0.00019 -0.00436 -0.00297 -0.00736 1.89638 A23 1.89723 0.00001 0.00049 0.00063 0.00104 1.89827 A24 1.88091 0.00020 0.00657 0.00410 0.01061 1.89153 A25 1.95067 0.00008 -0.00177 0.00164 -0.00002 1.95066 A26 1.93266 -0.00023 -0.00336 0.00076 -0.00279 1.92987 A27 1.88413 -0.00045 -0.00237 -0.00935 -0.01166 1.87246 A28 1.92916 0.00044 0.00384 0.00800 0.01177 1.94093 A29 1.88608 -0.00003 -0.00282 -0.00519 -0.00796 1.87812 A30 1.83510 0.00073 0.00775 0.00062 0.00839 1.84349 A31 1.93573 -0.00022 -0.00187 0.00081 -0.00102 1.93470 A32 1.93313 -0.00043 -0.00218 -0.00195 -0.00414 1.92900 A33 1.90953 0.00045 0.00023 0.00550 0.00574 1.91528 A34 1.95007 -0.00070 -0.00299 -0.00773 -0.01074 1.93933 A35 1.89999 0.00018 -0.00085 0.00271 0.00186 1.90184 D1 -2.92961 0.00074 0.01247 0.05301 0.06541 -2.86420 D2 -0.73727 -0.00066 0.00415 0.02587 0.03005 -0.70722 D3 1.31598 -0.00002 0.00565 0.03581 0.04150 1.35748 D4 0.74203 0.00066 -0.00436 -0.02759 -0.03207 0.70996 D5 2.91179 -0.00041 -0.00699 -0.04412 -0.05108 2.86070 D6 -1.32359 -0.00018 -0.00753 -0.04359 -0.05103 -1.37463 D7 2.96069 0.00018 -0.00163 -0.02324 -0.02477 2.93592 D8 0.77867 -0.00012 -0.00284 -0.02534 -0.02828 0.75039 D9 -1.28474 -0.00017 -0.00499 -0.02497 -0.02996 -1.31470 D10 -3.06760 0.00076 0.02122 0.07236 0.09355 -2.97405 D11 -1.00017 0.00039 0.02145 0.06444 0.08592 -0.91426 D12 1.10365 0.00024 0.01444 0.05948 0.07392 1.17757 D13 3.03465 0.00019 -0.01470 -0.04566 -0.06037 2.97427 D14 0.97240 -0.00066 -0.01862 -0.05296 -0.07157 0.90083 D15 -1.13931 -0.00045 -0.01485 -0.05561 -0.07045 -1.20976 D16 -0.78766 0.00014 0.02085 0.14419 0.16470 -0.62296 D17 -2.86878 0.00043 0.01488 0.15063 0.16535 -2.70343 D18 1.30961 0.00020 0.02114 0.15157 0.17256 1.48218 D19 -2.85289 0.00030 0.01537 0.15520 0.17057 -2.68232 D20 1.34917 0.00058 0.00940 0.16164 0.17122 1.52039 D21 -0.75562 0.00036 0.01566 0.16258 0.17844 -0.57719 D22 1.25709 0.00009 0.02438 0.15149 0.17584 1.43294 D23 -0.82403 0.00037 0.01841 0.15792 0.17649 -0.64754 D24 -2.92882 0.00015 0.02467 0.15887 0.18370 -2.74512 D25 0.85444 -0.00012 0.00426 0.08027 0.08448 0.93892 D26 2.93135 0.00003 0.01484 0.08427 0.09903 3.03038 D27 -1.19092 0.00013 0.00765 0.08177 0.08940 -1.10152 D28 2.89231 -0.00007 0.01419 0.07429 0.08850 2.98081 D29 -1.31396 0.00008 0.02477 0.07829 0.10305 -1.21091 D30 0.84695 0.00018 0.01758 0.07579 0.09342 0.94037 D31 -1.21244 0.00009 0.00547 0.07875 0.08425 -1.12819 D32 0.86447 0.00024 0.01605 0.08275 0.09880 0.96327 D33 3.02538 0.00033 0.00886 0.08024 0.08917 3.11456 D34 1.28648 -0.00033 0.02445 0.07704 0.10138 1.38786 D35 -0.82315 -0.00029 0.02399 0.07805 0.10205 -0.72110 D36 -2.88258 -0.00023 0.02664 0.08537 0.11205 -2.77053 D37 -2.89682 -0.00006 0.03236 0.07962 0.11188 -2.78494 D38 1.27674 -0.00001 0.03191 0.08063 0.11254 1.38928 D39 -0.78269 0.00005 0.03455 0.08795 0.12255 -0.66014 D40 -0.79312 0.00018 0.02681 0.08142 0.10819 -0.68494 D41 -2.90276 0.00022 0.02635 0.08244 0.10886 -2.79390 D42 1.32100 0.00028 0.02900 0.08975 0.11886 1.43986 D43 -0.90169 -0.00026 0.00918 0.03237 0.04155 -0.86015 D44 1.17815 0.00011 0.01159 0.03645 0.04802 1.22617 D45 -2.99976 0.00019 0.00870 0.03855 0.04724 -2.95251 D46 -2.94604 -0.00024 -0.00143 0.02562 0.02421 -2.92183 D47 -0.86619 0.00013 0.00098 0.02970 0.03068 -0.83551 D48 1.23909 0.00021 -0.00191 0.03181 0.02991 1.26899 D49 1.17292 -0.00024 0.00816 0.02995 0.03813 1.21105 D50 -3.03042 0.00013 0.01057 0.03403 0.04460 -2.98582 D51 -0.92514 0.00021 0.00768 0.03614 0.04382 -0.88132 Item Value Threshold Converged? Maximum Force 0.001764 0.002500 YES RMS Force 0.000448 0.001667 YES Maximum Displacement 0.535172 0.010000 NO RMS Displacement 0.161852 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.543182 0.000000 3 O 2.641923 4.715203 0.000000 4 O 4.758149 2.946464 5.781084 0.000000 5 O 4.715998 5.938737 2.623071 5.664533 0.000000 6 C 1.427797 2.425948 2.358778 3.760436 3.776277 7 C 2.366908 1.417061 3.785143 2.393049 4.600372 8 C 2.387292 3.777327 1.431307 4.434870 2.357586 9 C 3.713284 2.366070 4.638013 1.419205 4.845361 10 C 3.797915 4.651311 2.399173 4.354235 1.429622 11 H 0.973756 3.513211 2.070677 5.572470 4.487119 12 H 3.580529 5.563138 0.973945 6.313002 2.058462 13 H 1.963648 0.973609 4.448137 3.844470 6.027027 14 H 5.564444 6.612101 3.473907 5.992647 0.968917 15 H 5.564361 3.710304 6.466462 0.969268 6.168276 16 H 2.075082 2.871761 2.634059 4.049469 4.032205 17 H 2.812502 2.077512 3.977426 2.474097 4.473459 18 H 2.646447 3.915739 2.074510 4.550015 2.667516 19 H 4.061944 4.808714 2.735746 4.477786 2.091382 20 H 4.252794 4.546168 3.354731 3.638777 2.084879 21 H 3.944153 2.435844 5.087911 2.093046 5.577504 22 H 4.051511 3.309486 4.301494 2.079784 4.064666 6 7 8 9 10 6 C 0.000000 7 C 1.548050 0.000000 8 C 1.538923 2.612394 0.000000 9 C 2.573076 1.530642 3.414820 0.000000 10 C 2.609654 3.292065 1.528773 3.434819 0.000000 11 H 1.938972 3.198596 2.360795 4.463605 3.816336 12 H 3.194689 4.514010 1.937032 5.241178 2.391784 13 H 2.405017 1.924337 3.722588 3.188360 4.859527 14 H 4.512540 5.238971 3.208942 5.232974 1.965181 15 H 4.491214 3.231086 5.152478 1.948798 4.865853 16 H 1.103726 2.186090 2.169199 2.671123 2.831591 17 H 2.167125 1.104052 2.674549 2.148715 3.329322 18 H 2.159810 2.806345 1.101120 3.808580 2.152327 19 H 2.784974 3.542447 2.164155 3.383798 1.100189 20 H 2.988088 3.129588 2.179155 3.023093 1.096948 21 H 2.948428 2.133636 4.060155 1.099691 4.148788 22 H 2.690397 2.185250 3.107598 1.101305 2.680599 11 12 13 14 15 11 H 0.000000 12 H 2.994219 0.000000 13 H 2.915038 5.342225 0.000000 14 H 5.365352 2.876752 6.794125 0.000000 15 H 6.360924 6.963055 4.652480 6.367764 0.000000 16 H 2.411147 3.449650 2.970891 4.626156 4.598310 17 H 3.557518 4.574167 2.415678 5.147128 3.421341 18 H 2.672980 2.388627 3.781019 3.576562 5.368199 19 H 4.085265 2.819066 5.093354 2.293390 4.831313 20 H 4.473434 3.385030 4.912743 2.394683 4.119513 21 H 4.707923 5.774900 3.280820 5.934966 2.292795 22 H 4.620403 4.750644 4.007722 4.316550 2.368642 16 17 18 19 20 16 H 0.000000 17 H 3.057232 0.000000 18 H 3.071102 2.436338 0.000000 19 H 2.559970 3.880635 3.061914 0.000000 20 H 3.340159 2.963821 2.442668 1.788362 0.000000 21 H 2.694481 3.020370 4.611455 3.851779 3.914613 22 H 2.638478 2.653838 3.647315 2.496405 2.250571 21 22 21 H 0.000000 22 H 1.776211 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.064807 2.196890 -0.055599 2 8 0 -2.390999 1.172138 -0.136153 3 8 0 2.309882 1.071602 0.217046 4 8 0 -2.706744 -1.751962 -0.313891 5 8 0 2.948184 -1.424445 -0.275724 6 6 0 -0.033260 0.817489 0.311635 7 6 0 -1.349111 0.217334 -0.240460 8 6 0 1.263129 0.224416 -0.267955 9 6 0 -1.815021 -1.027242 0.519028 10 6 0 1.591961 -1.215806 0.125463 11 1 0 0.845473 2.526058 0.050418 12 1 0 3.140831 0.603635 0.019311 13 1 0 -1.992918 2.024981 -0.385365 14 1 0 3.249896 -2.270224 0.088182 15 1 0 -3.113938 -2.449376 0.222101 16 1 0 -0.012757 0.730543 1.411740 17 1 0 -1.189051 -0.062972 -1.296273 18 1 0 1.220478 0.290610 -1.366256 19 1 0 1.482165 -1.338099 1.213307 20 1 0 0.927246 -1.925675 -0.382017 21 1 0 -2.306655 -0.682764 1.440414 22 1 0 -0.961086 -1.657642 0.812735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7407134 0.8264469 0.5865650 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 605.5667862216 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -573.806839614 A.U. after 12 cycles Convg = 0.3057D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003353117 RMS 0.000874138 Step number 8 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.68D-01 RLast= 7.27D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00114 0.00285 0.00444 0.00607 0.01051 Eigenvalues --- 0.01261 0.01311 0.01342 0.01392 0.03773 Eigenvalues --- 0.04038 0.04772 0.04863 0.04993 0.05202 Eigenvalues --- 0.05473 0.05774 0.06003 0.06377 0.07496 Eigenvalues --- 0.08129 0.08466 0.11129 0.11828 0.13149 Eigenvalues --- 0.13818 0.15493 0.15992 0.16001 0.16024 Eigenvalues --- 0.16171 0.17023 0.17397 0.18210 0.18979 Eigenvalues --- 0.20152 0.22505 0.23234 0.26579 0.28886 Eigenvalues --- 0.29381 0.29898 0.32336 0.34365 0.34414 Eigenvalues --- 0.34463 0.34561 0.34650 0.35143 0.36384 Eigenvalues --- 0.40814 0.41018 0.41771 0.42987 0.44161 Eigenvalues --- 0.51088 0.51120 0.51351 0.51372 0.52024 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.67718 0.52044 0.05810 -0.29501 -0.15524 DIIS coeff's: 0.57359 -0.37907 Cosine: 0.779 > 0.560 Length: 1.063 GDIIS step was calculated using 7 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.02956915 RMS(Int)= 0.00067337 Iteration 2 RMS(Cart)= 0.00072011 RMS(Int)= 0.00005475 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00005475 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69815 -0.00008 0.00203 -0.00373 -0.00170 2.69645 R2 1.84013 -0.00068 0.00028 -0.00128 -0.00100 1.83913 R3 2.67786 -0.00039 0.00108 -0.00271 -0.00163 2.67623 R4 1.83985 -0.00062 0.00023 -0.00111 -0.00088 1.83897 R5 2.70478 -0.00085 0.00108 -0.00345 -0.00237 2.70241 R6 1.84049 -0.00077 -0.00020 -0.00041 -0.00061 1.83988 R7 2.68191 0.00100 0.00002 0.00097 0.00100 2.68291 R8 1.83165 -0.00061 0.00014 -0.00093 -0.00079 1.83086 R9 2.70159 0.00096 0.00036 0.00027 0.00064 2.70223 R10 1.83099 -0.00072 0.00016 -0.00107 -0.00091 1.83008 R11 2.92539 0.00027 0.00028 0.00152 0.00180 2.92719 R12 2.90814 -0.00325 -0.00053 -0.00585 -0.00638 2.90176 R13 2.08574 -0.00052 -0.00039 -0.00030 -0.00070 2.08504 R14 2.89249 -0.00335 0.00022 -0.00761 -0.00739 2.88510 R15 2.08636 -0.00006 -0.00032 0.00047 0.00015 2.08651 R16 2.88896 -0.00031 0.00257 -0.00645 -0.00388 2.88509 R17 2.08082 0.00026 -0.00020 0.00070 0.00051 2.08132 R18 2.07812 0.00017 0.00017 -0.00004 0.00012 2.07824 R19 2.08116 0.00065 0.00025 0.00029 0.00054 2.08170 R20 2.07906 0.00010 -0.00022 0.00044 0.00022 2.07928 R21 2.07293 0.00089 0.00015 0.00092 0.00107 2.07400 A1 1.85243 -0.00033 0.00062 -0.00168 -0.00106 1.85137 A2 1.84497 -0.00016 -0.00004 -0.00018 -0.00022 1.84475 A3 1.84498 -0.00014 0.00033 -0.00104 -0.00071 1.84426 A4 1.88267 -0.00005 0.00038 -0.00025 0.00013 1.88281 A5 1.89378 0.00054 0.00090 0.00059 0.00149 1.89527 A6 1.83800 0.00220 -0.00013 0.01156 0.01154 1.84954 A7 1.86927 -0.00031 0.00135 -0.00390 -0.00230 1.86697 A8 1.91015 -0.00045 0.00088 -0.00232 -0.00155 1.90859 A9 2.01786 -0.00222 0.00579 -0.01566 -0.00991 2.00795 A10 1.91848 0.00073 -0.00383 0.01015 0.00611 1.92458 A11 1.90644 0.00012 -0.00376 0.00041 -0.00347 1.90297 A12 1.91505 0.00168 -0.00287 0.01300 0.01019 1.92524 A13 1.86245 0.00025 0.00267 -0.00482 -0.00209 1.86037 A14 1.92629 -0.00047 0.00139 -0.00226 -0.00088 1.92541 A15 1.97904 -0.00237 0.00388 -0.01328 -0.00946 1.96959 A16 1.89258 0.00060 -0.00379 0.00937 0.00550 1.89807 A17 1.88830 0.00027 -0.00109 -0.00245 -0.00361 1.88469 A18 1.83418 -0.00157 -0.00207 -0.00001 -0.00205 1.83213 A19 1.88926 0.00205 0.00271 0.00406 0.00679 1.89605 A20 1.90787 0.00031 0.00102 0.00123 0.00229 1.91016 A21 2.03458 -0.00028 -0.00082 0.00283 0.00192 2.03650 A22 1.89638 -0.00030 -0.00107 -0.00578 -0.00687 1.88951 A23 1.89827 -0.00018 0.00039 -0.00213 -0.00182 1.89645 A24 1.89153 -0.00086 0.00033 -0.00278 -0.00243 1.88910 A25 1.95066 0.00067 -0.00073 0.00486 0.00420 1.95486 A26 1.92987 0.00099 -0.00061 0.00353 0.00286 1.93274 A27 1.87246 -0.00022 0.00279 -0.00685 -0.00403 1.86843 A28 1.94093 -0.00098 -0.00240 -0.00043 -0.00286 1.93807 A29 1.87812 0.00036 0.00066 0.00144 0.00204 1.88016 A30 1.84349 -0.00065 0.00206 -0.00648 -0.00439 1.83909 A31 1.93470 0.00034 0.00008 0.00077 0.00087 1.93557 A32 1.92900 0.00054 -0.00075 0.00315 0.00240 1.93139 A33 1.91528 0.00042 -0.00072 0.00276 0.00204 1.91732 A34 1.93933 -0.00058 0.00084 -0.00324 -0.00240 1.93694 A35 1.90184 -0.00007 -0.00144 0.00282 0.00134 1.90318 D1 -2.86420 0.00087 -0.01458 0.01700 0.00233 -2.86187 D2 -0.70722 -0.00069 -0.00717 0.00291 -0.00419 -0.71141 D3 1.35748 -0.00096 -0.01039 -0.00006 -0.01044 1.34704 D4 0.70996 0.00085 0.00641 -0.02203 -0.01569 0.69427 D5 2.86070 -0.00089 0.01098 -0.03349 -0.02247 2.83823 D6 -1.37463 -0.00067 0.01192 -0.04037 -0.02843 -1.40305 D7 2.93592 0.00034 0.00373 0.00286 0.00667 2.94259 D8 0.75039 0.00046 0.00463 -0.00280 0.00176 0.75215 D9 -1.31470 -0.00068 0.00198 -0.00327 -0.00130 -1.31600 D10 -2.97405 0.00012 -0.02019 0.05495 0.03475 -2.93929 D11 -0.91426 -0.00030 -0.01691 0.04767 0.03074 -0.88352 D12 1.17757 0.00127 -0.01702 0.05508 0.03809 1.21566 D13 2.97427 0.00024 0.01438 -0.03392 -0.01954 2.95473 D14 0.90083 -0.00005 0.01393 -0.03380 -0.01985 0.88097 D15 -1.20976 -0.00054 0.01625 -0.03996 -0.02374 -1.23350 D16 -0.62296 -0.00089 -0.03938 0.03554 -0.00398 -0.62693 D17 -2.70343 -0.00082 -0.04339 0.04128 -0.00219 -2.70562 D18 1.48218 -0.00008 -0.04163 0.04633 0.00459 1.48677 D19 -2.68232 -0.00076 -0.04470 0.04127 -0.00338 -2.68570 D20 1.52039 -0.00070 -0.04871 0.04701 -0.00159 1.51880 D21 -0.57719 0.00004 -0.04695 0.05206 0.00518 -0.57200 D22 1.43294 0.00017 -0.04048 0.04429 0.00381 1.43675 D23 -0.64754 0.00024 -0.04449 0.05004 0.00560 -0.64193 D24 -2.74512 0.00098 -0.04273 0.05508 0.01238 -2.73273 D25 0.93892 -0.00139 -0.03269 -0.01155 -0.04422 0.89470 D26 3.03038 -0.00010 -0.03121 -0.00472 -0.03595 2.99443 D27 -1.10152 -0.00079 -0.03239 -0.01024 -0.04258 -1.14410 D28 2.98081 -0.00014 -0.02816 -0.00897 -0.03717 2.94364 D29 -1.21091 0.00114 -0.02668 -0.00214 -0.02890 -1.23981 D30 0.94037 0.00046 -0.02786 -0.00765 -0.03554 0.90484 D31 -1.12819 -0.00074 -0.03245 -0.00682 -0.03924 -1.16743 D32 0.96327 0.00054 -0.03098 0.00000 -0.03096 0.93231 D33 3.11456 -0.00015 -0.03216 -0.00551 -0.03760 3.07696 D34 1.38786 -0.00032 -0.00597 0.00048 -0.00552 1.38234 D35 -0.72110 -0.00051 -0.00706 0.00015 -0.00687 -0.72798 D36 -2.77053 -0.00027 -0.00813 0.00276 -0.00537 -2.77590 D37 -2.78494 0.00050 -0.00524 0.00532 0.00002 -2.78492 D38 1.38928 0.00031 -0.00633 0.00499 -0.00133 1.38795 D39 -0.66014 0.00055 -0.00740 0.00760 0.00017 -0.65997 D40 -0.68494 -0.00005 -0.00850 0.00702 -0.00149 -0.68643 D41 -2.79390 -0.00024 -0.00959 0.00670 -0.00284 -2.79674 D42 1.43986 0.00000 -0.01067 0.00930 -0.00133 1.43852 D43 -0.86015 -0.00120 -0.03895 -0.00207 -0.04102 -0.90116 D44 1.22617 -0.00095 -0.03799 -0.00341 -0.04143 1.18474 D45 -2.95251 -0.00114 -0.03979 -0.00016 -0.03995 -2.99246 D46 -2.92183 -0.00052 -0.03782 -0.00689 -0.04470 -2.96652 D47 -0.83551 -0.00027 -0.03686 -0.00823 -0.04511 -0.88062 D48 1.26899 -0.00045 -0.03866 -0.00498 -0.04363 1.22537 D49 1.21105 0.00023 -0.03595 0.00051 -0.03544 1.17561 D50 -2.98582 0.00048 -0.03499 -0.00084 -0.03585 -3.02167 D51 -0.88132 0.00029 -0.03679 0.00242 -0.03437 -0.91569 Item Value Threshold Converged? Maximum Force 0.003353 0.002500 NO RMS Force 0.000874 0.001667 YES Maximum Displacement 0.138458 0.010000 NO RMS Displacement 0.029632 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.571963 0.000000 3 O 2.607835 4.711232 0.000000 4 O 4.763532 2.935509 5.764691 0.000000 5 O 4.705167 5.928302 2.645855 5.627340 0.000000 6 C 1.426898 2.434698 2.353225 3.752474 3.774244 7 C 2.377338 1.416199 3.773244 2.388142 4.583923 8 C 2.381790 3.775799 1.430054 4.411599 2.352259 9 C 3.712652 2.360358 4.627211 1.419733 4.820970 10 C 3.789925 4.655778 2.402346 4.347285 1.429960 11 H 0.973228 3.540822 2.028901 5.571119 4.474800 12 H 3.549367 5.558526 0.973622 6.296094 2.088727 13 H 1.992932 0.973144 4.439975 3.837569 6.022856 14 H 5.551654 6.613181 3.483596 5.980170 0.968436 15 H 5.564067 3.685017 6.461809 0.968850 6.151268 16 H 2.072911 2.887514 2.644757 4.042717 4.036681 17 H 2.829912 2.076203 3.958034 2.464858 4.444513 18 H 2.655516 3.895266 2.075266 4.492664 2.642239 19 H 4.056231 4.855587 2.721846 4.541540 2.092380 20 H 4.242744 4.522343 3.358742 3.594542 2.087295 21 H 3.937780 2.428127 5.079988 2.096461 5.560321 22 H 4.039334 3.304358 4.288191 2.082476 4.036261 6 7 8 9 10 6 C 0.000000 7 C 1.549002 0.000000 8 C 1.535546 2.602176 0.000000 9 C 2.562600 1.526729 3.392078 0.000000 10 C 2.606581 3.295856 1.526722 3.423740 0.000000 11 H 1.937085 3.205432 2.355863 4.456030 3.798541 12 H 3.189457 4.502639 1.935214 5.230586 2.397332 13 H 2.410736 1.923102 3.726690 3.179607 4.866778 14 H 4.512230 5.237341 3.203021 5.226838 1.966126 15 H 4.482864 3.223372 5.137516 1.949049 4.871078 16 H 1.103357 2.191131 2.163399 2.662544 2.813188 17 H 2.172125 1.104134 2.665638 2.142659 3.340088 18 H 2.151934 2.771869 1.101388 3.758006 2.149384 19 H 2.802377 3.593537 2.163936 3.440902 1.100308 20 H 2.964509 3.108018 2.176052 2.963112 1.097516 21 H 2.933147 2.127240 4.036747 1.099756 4.131056 22 H 2.673055 2.179955 3.075921 1.101591 2.658346 11 12 13 14 15 11 H 0.000000 12 H 2.955719 0.000000 13 H 2.946288 5.335173 0.000000 14 H 5.342722 2.888032 6.797235 0.000000 15 H 6.355536 6.961557 4.630688 6.377599 0.000000 16 H 2.403805 3.456626 2.977838 4.625565 4.589074 17 H 3.571760 4.554394 2.425134 5.138559 3.414351 18 H 2.697439 2.389297 3.779705 3.558027 5.320147 19 H 4.051640 2.797463 5.126659 2.289189 4.909253 20 H 4.460651 3.400982 4.902976 2.406841 4.082361 21 H 4.695265 5.767649 3.263236 5.931500 2.287014 22 H 4.598510 4.737737 3.997899 4.307158 2.385635 16 17 18 19 20 16 H 0.000000 17 H 3.062194 0.000000 18 H 3.062497 2.396678 0.000000 19 H 2.559368 3.934709 3.062561 0.000000 20 H 3.285870 2.969860 2.449098 1.789776 0.000000 21 H 2.681300 3.013877 4.565406 3.896160 3.842676 22 H 2.620423 2.645220 3.589412 2.552535 2.166312 21 22 21 H 0.000000 22 H 1.777821 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.045117 2.199028 -0.041897 2 8 0 -2.397497 1.164871 -0.150618 3 8 0 2.300849 1.083493 0.187949 4 8 0 -2.693358 -1.750903 -0.317772 5 8 0 2.925400 -1.440688 -0.300923 6 6 0 -0.033742 0.818554 0.318935 7 6 0 -1.346749 0.219999 -0.244229 8 6 0 1.255389 0.215299 -0.257367 9 6 0 -1.807069 -1.020732 0.517082 10 6 0 1.593222 -1.212163 0.165837 11 1 0 0.867961 2.515362 0.073840 12 1 0 3.132239 0.617430 -0.010836 13 1 0 -2.001063 2.023171 -0.381203 14 1 0 3.250822 -2.266531 0.086314 15 1 0 -3.123209 -2.428368 0.225311 16 1 0 -0.013127 0.728142 1.418389 17 1 0 -1.182572 -0.067699 -1.297503 18 1 0 1.192046 0.251355 -1.356341 19 1 0 1.540778 -1.299444 1.261424 20 1 0 0.896525 -1.930787 -0.284423 21 1 0 -2.300406 -0.670938 1.435628 22 1 0 -0.948515 -1.643840 0.813938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7368041 0.8315513 0.5890805 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.1737181182 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -573.807076952 A.U. after 10 cycles Convg = 0.7607D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001497424 RMS 0.000387043 Step number 9 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.84D-01 RLast= 1.87D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00114 0.00284 0.00494 0.00589 0.01007 Eigenvalues --- 0.01256 0.01283 0.01339 0.01391 0.03801 Eigenvalues --- 0.04059 0.04710 0.04855 0.04893 0.05178 Eigenvalues --- 0.05517 0.05825 0.06048 0.06356 0.07563 Eigenvalues --- 0.08257 0.08763 0.11085 0.11626 0.13275 Eigenvalues --- 0.13735 0.15501 0.15988 0.16001 0.16041 Eigenvalues --- 0.16147 0.17124 0.17909 0.18305 0.19668 Eigenvalues --- 0.19709 0.22538 0.22979 0.26667 0.29081 Eigenvalues --- 0.29669 0.29883 0.33377 0.34363 0.34416 Eigenvalues --- 0.34466 0.34543 0.34611 0.35033 0.36815 Eigenvalues --- 0.40831 0.41008 0.41796 0.42247 0.44660 Eigenvalues --- 0.50979 0.51089 0.51338 0.51390 0.51462 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.474 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.82810 0.27871 -0.29695 0.19777 -0.15955 DIIS coeff's: 0.15879 0.27317 -0.28004 Cosine: 0.819 > 0.500 Length: 0.794 GDIIS step was calculated using 8 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03478709 RMS(Int)= 0.00051702 Iteration 2 RMS(Cart)= 0.00071008 RMS(Int)= 0.00002202 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00002202 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69645 -0.00016 -0.00027 0.00032 0.00005 2.69649 R2 1.83913 -0.00025 -0.00021 -0.00043 -0.00064 1.83849 R3 2.67623 0.00018 0.00016 -0.00014 0.00003 2.67626 R4 1.83897 0.00008 -0.00030 0.00015 -0.00015 1.83882 R5 2.70241 0.00001 -0.00017 -0.00041 -0.00059 2.70182 R6 1.83988 -0.00043 -0.00028 -0.00055 -0.00083 1.83905 R7 2.68291 0.00056 0.00010 0.00115 0.00125 2.68415 R8 1.83086 -0.00020 0.00006 -0.00061 -0.00056 1.83031 R9 2.70223 0.00092 -0.00010 0.00201 0.00191 2.70415 R10 1.83008 -0.00016 -0.00002 -0.00052 -0.00053 1.82955 R11 2.92719 -0.00150 -0.00121 -0.00090 -0.00211 2.92508 R12 2.90176 0.00099 0.00057 -0.00109 -0.00052 2.90124 R13 2.08504 -0.00007 0.00021 -0.00093 -0.00072 2.08432 R14 2.88510 -0.00026 0.00218 -0.00559 -0.00341 2.88169 R15 2.08651 -0.00019 0.00009 -0.00050 -0.00041 2.08610 R16 2.88509 -0.00018 0.00108 -0.00358 -0.00250 2.88258 R17 2.08132 0.00018 0.00012 0.00033 0.00045 2.08177 R18 2.07824 0.00006 0.00010 0.00006 0.00016 2.07840 R19 2.08170 0.00012 -0.00002 0.00096 0.00094 2.08265 R20 2.07928 -0.00001 0.00008 -0.00026 -0.00018 2.07910 R21 2.07400 0.00028 0.00001 0.00126 0.00126 2.07527 A1 1.85137 -0.00029 -0.00020 -0.00042 -0.00062 1.85075 A2 1.84475 0.00002 -0.00053 0.00120 0.00067 1.84541 A3 1.84426 0.00019 0.00075 0.00019 0.00094 1.84520 A4 1.88281 0.00014 -0.00081 0.00243 0.00161 1.88442 A5 1.89527 0.00027 -0.00026 0.00267 0.00241 1.89768 A6 1.84954 -0.00131 -0.00200 0.00451 0.00253 1.85207 A7 1.86697 0.00100 0.00007 0.00548 0.00552 1.87249 A8 1.90859 0.00032 0.00126 0.00142 0.00274 1.91133 A9 2.00795 0.00049 0.00133 -0.00525 -0.00399 2.00397 A10 1.92458 -0.00018 -0.00108 -0.00112 -0.00224 1.92235 A11 1.90297 -0.00030 0.00052 -0.00426 -0.00379 1.89919 A12 1.92524 -0.00095 -0.00197 0.00258 0.00063 1.92587 A13 1.86037 0.00095 0.00082 0.00505 0.00586 1.86622 A14 1.92541 0.00003 0.00066 -0.00048 0.00023 1.92564 A15 1.96959 -0.00007 -0.00019 -0.00487 -0.00509 1.96450 A16 1.89807 0.00003 -0.00110 0.00003 -0.00106 1.89701 A17 1.88469 0.00005 0.00190 -0.00234 -0.00048 1.88421 A18 1.83213 -0.00023 -0.00120 0.00159 0.00040 1.83253 A19 1.89605 -0.00015 -0.00031 0.00461 0.00431 1.90036 A20 1.91016 0.00034 0.00097 0.00264 0.00362 1.91378 A21 2.03650 0.00055 -0.00038 0.00255 0.00215 2.03865 A22 1.88951 -0.00011 0.00033 -0.00552 -0.00519 1.88431 A23 1.89645 -0.00037 0.00064 -0.00542 -0.00480 1.89164 A24 1.88910 -0.00006 0.00146 -0.00174 -0.00024 1.88886 A25 1.95486 -0.00006 -0.00053 0.00248 0.00198 1.95684 A26 1.93274 0.00025 -0.00088 0.00244 0.00159 1.93433 A27 1.86843 0.00019 0.00205 -0.00206 -0.00002 1.86841 A28 1.93807 -0.00038 -0.00129 -0.00341 -0.00470 1.93337 A29 1.88016 0.00005 -0.00080 0.00209 0.00122 1.88138 A30 1.83909 -0.00020 0.00126 -0.00399 -0.00274 1.83635 A31 1.93557 0.00008 0.00080 -0.00133 -0.00058 1.93499 A32 1.93139 0.00022 -0.00172 0.00636 0.00466 1.93605 A33 1.91732 0.00005 0.00207 -0.00265 -0.00060 1.91672 A34 1.93694 -0.00007 -0.00221 0.00204 -0.00015 1.93679 A35 1.90318 -0.00009 -0.00011 -0.00052 -0.00064 1.90254 D1 -2.86187 -0.00044 -0.00556 -0.00028 -0.00586 -2.86773 D2 -0.71141 -0.00004 -0.00518 -0.00100 -0.00614 -0.71755 D3 1.34704 0.00034 -0.00383 -0.00222 -0.00607 1.34098 D4 0.69427 -0.00028 0.00795 -0.02865 -0.02070 0.67357 D5 2.83823 -0.00033 0.00704 -0.02987 -0.02283 2.81540 D6 -1.40305 0.00028 0.01010 -0.03003 -0.01994 -1.42299 D7 2.94259 0.00037 0.00104 0.01899 0.02006 2.96265 D8 0.75215 -0.00006 0.00244 0.01234 0.01477 0.76691 D9 -1.31600 0.00028 0.00129 0.01466 0.01594 -1.30005 D10 -2.93929 0.00012 -0.00744 0.03718 0.02973 -2.90956 D11 -0.88352 0.00028 -0.00427 0.03500 0.03072 -0.85280 D12 1.21566 0.00048 -0.00632 0.04101 0.03472 1.25038 D13 2.95473 -0.00005 0.00832 -0.02256 -0.01422 2.94051 D14 0.88097 -0.00003 0.00474 -0.01636 -0.01160 0.86937 D15 -1.23350 -0.00013 0.00557 -0.01909 -0.01354 -1.24704 D16 -0.62693 0.00089 -0.00285 0.03707 0.03426 -0.59267 D17 -2.70562 0.00038 -0.00237 0.03209 0.02975 -2.67586 D18 1.48677 0.00035 -0.00383 0.03809 0.03426 1.52103 D19 -2.68570 0.00025 -0.00224 0.03018 0.02796 -2.65774 D20 1.51880 -0.00025 -0.00177 0.02521 0.02345 1.54225 D21 -0.57200 -0.00028 -0.00322 0.03121 0.02796 -0.54404 D22 1.43675 0.00042 -0.00296 0.04076 0.03779 1.47454 D23 -0.64193 -0.00008 -0.00248 0.03578 0.03328 -0.60865 D24 -2.73273 -0.00012 -0.00394 0.04178 0.03779 -2.69494 D25 0.89470 0.00076 0.01896 0.00947 0.02844 0.92313 D26 2.99443 0.00072 0.01748 0.01805 0.03553 3.02996 D27 -1.14410 0.00054 0.01828 0.00819 0.02649 -1.11762 D28 2.94364 0.00009 0.01726 0.01578 0.03303 2.97667 D29 -1.23981 0.00005 0.01578 0.02436 0.04012 -1.19969 D30 0.90484 -0.00013 0.01658 0.01451 0.03108 0.93592 D31 -1.16743 -0.00002 0.01714 0.00700 0.02415 -1.14328 D32 0.93231 -0.00006 0.01566 0.01558 0.03124 0.96355 D33 3.07696 -0.00024 0.01645 0.00573 0.02220 3.09915 D34 1.38234 0.00040 0.01312 0.00232 0.01544 1.39777 D35 -0.72798 0.00039 0.01169 0.00150 0.01322 -0.71476 D36 -2.77590 0.00043 0.01228 0.00207 0.01432 -2.76158 D37 -2.78492 -0.00018 0.01108 0.00598 0.01707 -2.76786 D38 1.38795 -0.00019 0.00966 0.00516 0.01485 1.40280 D39 -0.65997 -0.00015 0.01024 0.00573 0.01595 -0.64402 D40 -0.68643 -0.00016 0.01089 0.00140 0.01228 -0.67415 D41 -2.79674 -0.00017 0.00946 0.00058 0.01007 -2.78668 D42 1.43852 -0.00013 0.01005 0.00115 0.01117 1.44969 D43 -0.90116 -0.00004 -0.02204 0.00212 -0.01994 -0.92110 D44 1.18474 -0.00003 -0.01940 -0.00311 -0.02250 1.16224 D45 -2.99246 -0.00015 -0.01960 -0.00420 -0.02379 -3.01625 D46 -2.96652 0.00002 -0.02004 -0.00508 -0.02514 -2.99166 D47 -0.88062 0.00003 -0.01739 -0.01032 -0.02770 -0.90831 D48 1.22537 -0.00009 -0.01759 -0.01140 -0.02899 1.19637 D49 1.17561 0.00007 -0.02069 0.00483 -0.01588 1.15973 D50 -3.02167 0.00008 -0.01805 -0.00040 -0.01844 -3.04011 D51 -0.91569 -0.00004 -0.01825 -0.00149 -0.01974 -0.93542 Item Value Threshold Converged? Maximum Force 0.001497 0.002500 YES RMS Force 0.000387 0.001667 YES Maximum Displacement 0.090266 0.010000 NO RMS Displacement 0.034763 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.560942 0.000000 3 O 2.630292 4.713023 0.000000 4 O 4.762698 2.949195 5.747618 0.000000 5 O 4.713207 5.904389 2.657734 5.575770 0.000000 6 C 1.426923 2.434303 2.353122 3.744721 3.775099 7 C 2.378705 1.416213 3.773164 2.386973 4.558340 8 C 2.386436 3.766747 1.429744 4.400574 2.349522 9 C 3.702404 2.364021 4.615270 1.420393 4.812398 10 C 3.795308 4.636774 2.404707 4.296863 1.430973 11 H 0.972889 3.530158 2.059754 5.568523 4.497397 12 H 3.565366 5.555409 0.973184 6.277566 2.109906 13 H 1.976006 0.973062 4.438837 3.851975 5.992716 14 H 5.561296 6.593200 3.487465 5.920901 0.968154 15 H 5.556297 3.685019 6.451234 0.968556 6.131826 16 H 2.074603 2.903085 2.629373 4.022732 4.049138 17 H 2.847744 2.076214 3.959120 2.458237 4.380943 18 H 2.643812 3.875712 2.077769 4.508806 2.626988 19 H 4.076384 4.859665 2.713636 4.483473 2.092779 20 H 4.229638 4.478565 3.362145 3.529195 2.091962 21 H 3.920368 2.428159 5.076480 2.098472 5.583191 22 H 4.019860 3.303133 4.260283 2.084552 4.040940 6 7 8 9 10 6 C 0.000000 7 C 1.547886 0.000000 8 C 1.535271 2.597695 0.000000 9 C 2.555839 1.524924 3.395045 0.000000 10 C 2.606942 3.270123 1.525397 3.412707 0.000000 11 H 1.936438 3.206264 2.364036 4.446315 3.815354 12 H 3.190915 4.499897 1.935284 5.225496 2.407701 13 H 2.403997 1.923516 3.708927 3.178962 4.842394 14 H 4.514915 5.211765 3.200150 5.217968 1.968423 15 H 4.477151 3.219779 5.140929 1.950502 4.850156 16 H 1.102975 2.188223 2.160069 2.641259 2.823516 17 H 2.170196 1.103916 2.650325 2.140570 3.277572 18 H 2.147987 2.774880 1.101626 3.783491 2.144835 19 H 2.813630 3.577638 2.162263 3.422274 1.100214 20 H 2.952547 3.062918 2.175281 2.949189 1.098183 21 H 2.933591 2.125718 4.050817 1.099840 4.152857 22 H 2.654697 2.175348 3.078390 1.102088 2.656703 11 12 13 14 15 11 H 0.000000 12 H 2.979047 0.000000 13 H 2.928345 5.325858 0.000000 14 H 5.366326 2.899405 6.771420 0.000000 15 H 6.348969 6.956712 4.631574 6.353829 0.000000 16 H 2.402673 3.451022 2.988984 4.641082 4.568771 17 H 3.587074 4.544249 2.433470 5.070180 3.409947 18 H 2.685412 2.386175 3.744314 3.546576 5.352599 19 H 4.080568 2.795691 5.127952 2.287758 4.874228 20 H 4.461479 3.416005 4.854225 2.418427 4.058983 21 H 4.680566 5.775959 3.256663 5.960803 2.280980 22 H 4.578447 4.723905 3.988841 4.311417 2.401808 16 17 18 19 20 16 H 0.000000 17 H 3.053534 0.000000 18 H 3.057872 2.397076 0.000000 19 H 2.582604 3.882188 3.059578 0.000000 20 H 3.286136 2.878743 2.450709 1.789833 0.000000 21 H 2.678113 3.010921 4.589572 3.923138 3.860555 22 H 2.570866 2.644505 3.628536 2.516424 2.192814 21 22 21 H 0.000000 22 H 1.779080 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.057456 2.206591 -0.043209 2 8 0 -2.389701 1.161298 -0.205749 3 8 0 2.301797 1.077785 0.236357 4 8 0 -2.660328 -1.774203 -0.291462 5 8 0 2.905701 -1.447262 -0.331960 6 6 0 -0.036413 0.826702 0.319521 7 6 0 -1.338705 0.213047 -0.249175 8 6 0 1.258953 0.226329 -0.244959 9 6 0 -1.805905 -1.004085 0.541843 10 6 0 1.577277 -1.213391 0.145825 11 1 0 0.850785 2.531632 0.083124 12 1 0 3.134296 0.619263 0.027098 13 1 0 -1.984382 2.015213 -0.436823 14 1 0 3.229500 -2.278529 0.044169 15 1 0 -3.118877 -2.419903 0.266126 16 1 0 -0.021649 0.734890 1.418568 17 1 0 -1.153979 -0.107409 -1.289278 18 1 0 1.210074 0.285324 -1.343918 19 1 0 1.529334 -1.322354 1.239579 20 1 0 0.866098 -1.912045 -0.314732 21 1 0 -2.326956 -0.628048 1.434452 22 1 0 -0.945583 -1.603323 0.881486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7218836 0.8387827 0.5923123 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.5028552244 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -573.807208118 A.U. after 10 cycles Convg = 0.6180D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000841099 RMS 0.000181467 Step number 10 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 1.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00101 0.00277 0.00496 0.00524 0.00911 Eigenvalues --- 0.01193 0.01277 0.01338 0.01392 0.03830 Eigenvalues --- 0.04207 0.04787 0.04843 0.05016 0.05204 Eigenvalues --- 0.05479 0.05851 0.06063 0.06316 0.07481 Eigenvalues --- 0.08246 0.08735 0.11099 0.11819 0.13164 Eigenvalues --- 0.13610 0.15553 0.15985 0.16017 0.16090 Eigenvalues --- 0.16137 0.17134 0.18284 0.18775 0.19440 Eigenvalues --- 0.20055 0.22540 0.22884 0.26977 0.29069 Eigenvalues --- 0.29866 0.31927 0.33362 0.34387 0.34456 Eigenvalues --- 0.34475 0.34603 0.34665 0.35176 0.36809 Eigenvalues --- 0.40809 0.41029 0.41790 0.42634 0.44763 Eigenvalues --- 0.51011 0.51094 0.51267 0.51401 0.51467 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.43284 -0.29100 0.10638 -0.29305 -0.05771 DIIS coeff's: -0.02415 0.24467 0.02776 -0.15737 0.01162 Cosine: 0.862 > 0.500 Length: 0.925 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.05200398 RMS(Int)= 0.00157900 Iteration 2 RMS(Cart)= 0.00166885 RMS(Int)= 0.00002631 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00002613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002613 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69649 -0.00054 -0.00172 -0.00037 -0.00208 2.69441 R2 1.83849 0.00007 -0.00059 0.00044 -0.00015 1.83834 R3 2.67626 0.00012 -0.00062 0.00040 -0.00021 2.67604 R4 1.83882 0.00010 -0.00050 0.00056 0.00006 1.83888 R5 2.70182 -0.00034 -0.00173 -0.00053 -0.00225 2.69957 R6 1.83905 -0.00011 -0.00032 -0.00025 -0.00057 1.83848 R7 2.68415 0.00009 0.00066 0.00030 0.00096 2.68512 R8 1.83031 0.00005 -0.00013 -0.00012 -0.00025 1.83006 R9 2.70415 0.00008 0.00023 0.00087 0.00110 2.70525 R10 1.82955 0.00011 -0.00022 0.00012 -0.00010 1.82945 R11 2.92508 0.00005 -0.00073 0.00242 0.00169 2.92677 R12 2.90124 0.00033 -0.00122 -0.00125 -0.00248 2.89877 R13 2.08432 0.00019 -0.00022 0.00029 0.00007 2.08439 R14 2.88169 0.00084 0.00135 -0.00091 0.00043 2.88212 R15 2.08610 0.00007 0.00008 0.00014 0.00021 2.08631 R16 2.88258 0.00013 -0.00195 0.00084 -0.00110 2.88148 R17 2.08177 0.00019 0.00030 0.00068 0.00098 2.08275 R18 2.07840 -0.00015 -0.00025 -0.00048 -0.00073 2.07766 R19 2.08265 -0.00008 0.00052 0.00027 0.00079 2.08344 R20 2.07910 0.00005 -0.00009 0.00013 0.00005 2.07915 R21 2.07527 -0.00011 0.00065 0.00001 0.00065 2.07592 A1 1.85075 -0.00013 -0.00017 -0.00096 -0.00113 1.84962 A2 1.84541 0.00002 0.00056 0.00042 0.00097 1.84639 A3 1.84520 -0.00018 0.00081 -0.00280 -0.00199 1.84321 A4 1.88442 -0.00003 -0.00031 0.00121 0.00090 1.88532 A5 1.89768 -0.00031 -0.00024 -0.00091 -0.00115 1.89653 A6 1.85207 -0.00009 0.00593 0.00247 0.00831 1.86038 A7 1.87249 -0.00030 0.00112 -0.00325 -0.00207 1.87042 A8 1.91133 0.00008 0.00082 -0.00065 0.00011 1.91144 A9 2.00397 0.00036 -0.00993 0.00154 -0.00841 1.99556 A10 1.92235 -0.00019 0.00240 -0.00009 0.00223 1.92458 A11 1.89919 0.00012 0.00022 -0.00014 0.00009 1.89928 A12 1.92587 -0.00014 0.00475 0.00172 0.00647 1.93233 A13 1.86622 0.00022 0.00252 0.00161 0.00422 1.87044 A14 1.92564 -0.00009 -0.00086 -0.00064 -0.00154 1.92410 A15 1.96450 -0.00010 -0.00938 -0.00015 -0.00952 1.95498 A16 1.89701 0.00002 0.00186 -0.00071 0.00109 1.89810 A17 1.88421 0.00010 0.00102 -0.00190 -0.00089 1.88332 A18 1.83253 -0.00014 0.00144 -0.00247 -0.00106 1.83147 A19 1.90036 -0.00015 0.00324 0.00171 0.00494 1.90530 A20 1.91378 0.00004 0.00111 0.00024 0.00137 1.91515 A21 2.03865 0.00033 0.00089 0.00083 0.00167 2.04032 A22 1.88431 0.00007 -0.00442 0.00070 -0.00373 1.88059 A23 1.89164 -0.00015 -0.00203 -0.00103 -0.00307 1.88857 A24 1.88886 0.00036 0.00296 -0.00064 0.00234 1.89120 A25 1.95684 -0.00029 0.00138 -0.00136 0.00004 1.95688 A26 1.93433 -0.00018 -0.00050 0.00135 0.00089 1.93522 A27 1.86841 0.00017 -0.00094 0.00017 -0.00078 1.86763 A28 1.93337 0.00005 -0.00198 0.00066 -0.00132 1.93204 A29 1.88138 -0.00010 -0.00106 -0.00020 -0.00128 1.88010 A30 1.83635 0.00012 -0.00078 -0.00018 -0.00097 1.83538 A31 1.93499 -0.00004 -0.00051 0.00114 0.00061 1.93559 A32 1.93605 -0.00014 0.00155 -0.00066 0.00091 1.93696 A33 1.91672 0.00010 0.00263 -0.00066 0.00194 1.91866 A34 1.93679 -0.00001 -0.00377 0.00177 -0.00201 1.93478 A35 1.90254 -0.00003 0.00082 -0.00132 -0.00047 1.90207 D1 -2.86773 -0.00020 0.00421 -0.00307 0.00115 -2.86658 D2 -0.71755 0.00002 -0.00363 -0.00165 -0.00528 -0.72283 D3 1.34098 0.00003 -0.00227 -0.00401 -0.00628 1.33469 D4 0.67357 -0.00012 -0.01247 -0.02097 -0.03345 0.64012 D5 2.81540 -0.00018 -0.01945 -0.01910 -0.03852 2.77688 D6 -1.42299 0.00001 -0.01720 -0.02078 -0.03799 -1.46098 D7 2.96265 0.00030 0.01032 0.01855 0.02889 2.99154 D8 0.76691 0.00007 0.00661 0.01808 0.02466 0.79158 D9 -1.30005 0.00032 0.00646 0.01818 0.02465 -1.27540 D10 -2.90956 0.00020 0.03206 0.02170 0.05376 -2.85580 D11 -0.85280 0.00046 0.03358 0.02070 0.05430 -0.79849 D12 1.25038 0.00001 0.03289 0.02046 0.05332 1.30370 D13 2.94051 0.00005 -0.01619 -0.00180 -0.01799 2.92252 D14 0.86937 -0.00012 -0.01851 -0.00150 -0.02005 0.84933 D15 -1.24704 0.00003 -0.02037 -0.00015 -0.02049 -1.26752 D16 -0.59267 0.00014 0.03824 0.00750 0.04565 -0.54702 D17 -2.67586 0.00002 0.03785 0.00437 0.04220 -2.63367 D18 1.52103 -0.00005 0.04120 0.00732 0.04848 1.56951 D19 -2.65774 0.00036 0.03851 0.00897 0.04747 -2.61028 D20 1.54225 0.00024 0.03812 0.00585 0.04401 1.58626 D21 -0.54404 0.00017 0.04147 0.00879 0.05030 -0.49374 D22 1.47454 0.00009 0.04371 0.00809 0.05180 1.52634 D23 -0.60865 -0.00003 0.04332 0.00497 0.04834 -0.56031 D24 -2.69494 -0.00010 0.04667 0.00791 0.05463 -2.64032 D25 0.92313 0.00015 0.02758 0.00754 0.03509 0.95823 D26 3.02996 0.00005 0.03330 0.00839 0.04164 3.07160 D27 -1.11762 0.00014 0.02763 0.00817 0.03578 -1.08184 D28 2.97667 0.00005 0.02977 0.00931 0.03910 3.01576 D29 -1.19969 -0.00004 0.03549 0.01016 0.04564 -1.15405 D30 0.93592 0.00004 0.02982 0.00994 0.03978 0.97569 D31 -1.14328 0.00015 0.02585 0.01019 0.03606 -1.10722 D32 0.96355 0.00006 0.03156 0.01104 0.04261 1.00616 D33 3.09915 0.00015 0.02590 0.01082 0.03674 3.13590 D34 1.39777 0.00005 0.03681 0.00236 0.03917 1.43694 D35 -0.71476 0.00010 0.03401 0.00425 0.03826 -0.67649 D36 -2.76158 0.00009 0.03697 0.00403 0.04097 -2.72061 D37 -2.76786 -0.00004 0.03871 0.00549 0.04420 -2.72365 D38 1.40280 0.00001 0.03591 0.00737 0.04330 1.44609 D39 -0.64402 0.00000 0.03887 0.00715 0.04600 -0.59802 D40 -0.67415 -0.00001 0.03592 0.00325 0.03918 -0.63496 D41 -2.78668 0.00004 0.03311 0.00513 0.03827 -2.74840 D42 1.44969 0.00003 0.03607 0.00491 0.04098 1.49067 D43 -0.92110 0.00001 -0.01235 -0.00138 -0.01373 -0.93483 D44 1.16224 0.00009 -0.01210 -0.00048 -0.01257 1.14968 D45 -3.01625 0.00011 -0.01175 -0.00143 -0.01317 -3.02943 D46 -2.99166 0.00009 -0.01722 -0.00002 -0.01726 -3.00892 D47 -0.90831 0.00017 -0.01697 0.00088 -0.01609 -0.92440 D48 1.19637 0.00019 -0.01662 -0.00007 -0.01669 1.17968 D49 1.15973 -0.00011 -0.01032 -0.00071 -0.01104 1.14869 D50 -3.04011 -0.00003 -0.01007 0.00019 -0.00987 -3.04998 D51 -0.93542 -0.00001 -0.00972 -0.00076 -0.01048 -0.94590 Item Value Threshold Converged? Maximum Force 0.000841 0.002500 YES RMS Force 0.000181 0.001667 YES Maximum Displacement 0.178073 0.010000 NO RMS Displacement 0.052010 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.562410 0.000000 3 O 2.644815 4.716347 0.000000 4 O 4.770409 2.979533 5.713862 0.000000 5 O 4.712966 5.874203 2.668968 5.500265 0.000000 6 C 1.425822 2.440409 2.350179 3.733433 3.775247 7 C 2.385972 1.416100 3.770275 2.389582 4.528815 8 C 2.382676 3.753949 1.428550 4.377028 2.348631 9 C 3.692089 2.367803 4.601658 1.420904 4.816015 10 C 3.794123 4.611522 2.407500 4.217765 1.431556 11 H 0.972809 3.532183 2.079480 5.568097 4.506666 12 H 3.569748 5.549191 0.972883 6.239306 2.130494 13 H 1.971845 0.973094 4.438064 3.882658 5.954142 14 H 5.561261 6.564054 3.489930 5.827297 0.968101 15 H 5.551218 3.687029 6.433203 0.968424 6.113175 16 H 2.073758 2.935455 2.608625 3.997878 4.064377 17 H 2.880373 2.075118 3.956256 2.446827 4.300310 18 H 2.619576 3.846268 2.078107 4.526429 2.617923 19 H 4.093769 4.857896 2.713135 4.375965 2.093732 20 H 4.210952 4.427140 3.363822 3.442228 2.093379 21 H 3.906508 2.417973 5.091698 2.098647 5.640741 22 H 3.989113 3.299022 4.227644 2.085944 4.081732 6 7 8 9 10 6 C 0.000000 7 C 1.548780 0.000000 8 C 1.533961 2.590344 0.000000 9 C 2.548621 1.525154 3.404478 0.000000 10 C 2.606667 3.237092 1.524813 3.410650 0.000000 11 H 1.934639 3.211160 2.360844 4.435320 3.822848 12 H 3.189205 4.492292 1.932650 5.222766 2.419867 13 H 2.401400 1.924112 3.684903 3.176671 4.809905 14 H 4.513844 5.177868 3.197274 5.216316 1.968133 15 H 4.469367 3.216387 5.143839 1.951462 4.824814 16 H 1.103012 2.190670 2.159017 2.618015 2.841593 17 H 2.171877 1.104030 2.627496 2.140186 3.189914 18 H 2.144429 2.779131 1.102145 3.825094 2.142425 19 H 2.822269 3.547306 2.163186 3.393926 1.100238 20 H 2.943855 3.013431 2.173583 2.960929 1.098530 21 H 2.946692 2.125044 4.087521 1.099452 4.209620 22 H 2.627588 2.174909 3.096982 1.102507 2.687544 11 12 13 14 15 11 H 0.000000 12 H 2.986449 0.000000 13 H 2.923829 5.310994 0.000000 14 H 5.376172 2.913054 6.734994 0.000000 15 H 6.341917 6.946563 4.634712 6.323823 0.000000 16 H 2.398498 3.444254 3.011942 4.656570 4.545766 17 H 3.612595 4.523805 2.447996 4.977923 3.401274 18 H 2.655494 2.375229 3.694403 3.540629 5.396838 19 H 4.108178 2.808097 5.124026 2.281620 4.812724 20 H 4.452774 3.427540 4.794701 2.426563 4.045657 21 H 4.674287 5.809293 3.238528 6.023821 2.265528 22 H 4.544602 4.717249 3.973565 4.347207 2.423859 16 17 18 19 20 16 H 0.000000 17 H 3.047272 0.000000 18 H 3.055780 2.400765 0.000000 19 H 2.612543 3.796677 3.059309 0.000000 20 H 3.303077 2.755489 2.449741 1.789836 0.000000 21 H 2.699099 3.004813 4.634124 3.979735 3.924042 22 H 2.493135 2.660005 3.703770 2.473983 2.292383 21 22 21 H 0.000000 22 H 1.778274 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.057475 2.215096 -0.037800 2 8 0 -2.378914 1.159543 -0.288148 3 8 0 2.299994 1.063935 0.297182 4 8 0 -2.607005 -1.811052 -0.254208 5 8 0 2.880611 -1.455343 -0.365775 6 6 0 -0.038970 0.836288 0.324849 7 6 0 -1.330000 0.208689 -0.256600 8 6 0 1.260039 0.239266 -0.231185 9 6 0 -1.817382 -0.971774 0.577102 10 6 0 1.552585 -1.217165 0.112734 11 1 0 0.848951 2.540348 0.099897 12 1 0 3.132116 0.615523 0.066966 13 1 0 -1.960000 2.008554 -0.513101 14 1 0 3.194624 -2.296028 -0.002643 15 1 0 -3.120243 -2.401139 0.316957 16 1 0 -0.030911 0.744410 1.423998 17 1 0 -1.117771 -0.159905 -1.275413 18 1 0 1.230872 0.334761 -1.328798 19 1 0 1.495432 -1.364191 1.201605 20 1 0 0.832214 -1.886834 -0.376526 21 1 0 -2.395677 -0.556717 1.415014 22 1 0 -0.964925 -1.528057 1.000642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7007109 0.8484123 0.5969988 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.8632661438 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -573.807225796 A.U. after 10 cycles Convg = 0.7848D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001094908 RMS 0.000264190 Step number 11 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.32D-01 RLast= 2.61D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00193 0.00214 0.00501 0.00604 0.00831 Eigenvalues --- 0.01177 0.01276 0.01329 0.01396 0.03860 Eigenvalues --- 0.04257 0.04734 0.04837 0.04946 0.05173 Eigenvalues --- 0.05487 0.05852 0.06068 0.06304 0.07420 Eigenvalues --- 0.08221 0.08678 0.11073 0.11804 0.13113 Eigenvalues --- 0.13570 0.15540 0.15984 0.16024 0.16085 Eigenvalues --- 0.16119 0.17083 0.18201 0.18396 0.19447 Eigenvalues --- 0.21737 0.22548 0.22992 0.27495 0.29055 Eigenvalues --- 0.29920 0.31460 0.33945 0.34382 0.34449 Eigenvalues --- 0.34527 0.34626 0.34645 0.35114 0.37067 Eigenvalues --- 0.40822 0.41046 0.41801 0.42350 0.44758 Eigenvalues --- 0.50965 0.51093 0.51256 0.51395 0.51481 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.48295 0.70054 -0.21629 -0.03374 0.06710 DIIS coeff's: -0.06269 -0.00857 0.11185 0.01630 -0.07195 DIIS coeff's: 0.01450 Cosine: 0.836 > 0.500 Length: 1.503 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.03864282 RMS(Int)= 0.00079910 Iteration 2 RMS(Cart)= 0.00091676 RMS(Int)= 0.00002340 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00002339 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69441 0.00020 0.00141 -0.00089 0.00052 2.69493 R2 1.83834 0.00012 -0.00014 0.00014 -0.00000 1.83834 R3 2.67604 0.00011 0.00062 -0.00013 0.00049 2.67653 R4 1.83888 0.00018 -0.00019 0.00026 0.00007 1.83895 R5 2.69957 0.00036 0.00115 -0.00030 0.00085 2.70041 R6 1.83848 0.00016 -0.00001 -0.00010 -0.00011 1.83837 R7 2.68512 0.00003 -0.00002 0.00022 0.00019 2.68531 R8 1.83006 0.00009 0.00023 -0.00015 0.00008 1.83014 R9 2.70525 -0.00023 -0.00031 0.00019 -0.00012 2.70513 R10 1.82945 0.00016 0.00012 0.00000 0.00012 1.82957 R11 2.92677 -0.00022 -0.00144 -0.00012 -0.00156 2.92521 R12 2.89877 0.00026 0.00183 -0.00009 0.00175 2.90051 R13 2.08439 0.00004 -0.00036 0.00052 0.00016 2.08455 R14 2.88212 0.00109 -0.00053 0.00142 0.00089 2.88301 R15 2.08631 -0.00001 -0.00041 0.00026 -0.00015 2.08617 R16 2.88148 0.00014 0.00011 0.00050 0.00062 2.88209 R17 2.08275 -0.00004 -0.00052 0.00050 -0.00002 2.08273 R18 2.07766 -0.00013 0.00050 -0.00036 0.00014 2.07780 R19 2.08344 0.00009 -0.00063 0.00013 -0.00050 2.08294 R20 2.07915 -0.00006 -0.00018 0.00024 0.00006 2.07921 R21 2.07592 -0.00006 -0.00027 -0.00011 -0.00038 2.07554 A1 1.84962 0.00009 0.00055 -0.00096 -0.00041 1.84921 A2 1.84639 0.00002 -0.00077 -0.00010 -0.00087 1.84552 A3 1.84321 0.00024 0.00199 -0.00095 0.00104 1.84425 A4 1.88532 -0.00000 -0.00109 0.00038 -0.00071 1.88461 A5 1.89653 -0.00022 0.00050 -0.00113 -0.00063 1.89590 A6 1.86038 -0.00045 -0.00581 -0.00154 -0.00733 1.85306 A7 1.87042 0.00077 0.00158 0.00012 0.00165 1.87208 A8 1.91144 -0.00010 0.00070 -0.00047 0.00030 1.91175 A9 1.99556 -0.00028 0.00811 -0.00033 0.00776 2.00332 A10 1.92458 0.00021 -0.00313 0.00077 -0.00232 1.92226 A11 1.89928 -0.00014 -0.00160 0.00134 -0.00027 1.89901 A12 1.93233 -0.00053 -0.00565 -0.00057 -0.00622 1.92612 A13 1.87044 0.00067 -0.00098 0.00214 0.00112 1.87156 A14 1.92410 -0.00009 0.00093 -0.00135 -0.00038 1.92372 A15 1.95498 0.00006 0.00640 -0.00012 0.00629 1.96127 A16 1.89810 0.00020 -0.00157 0.00053 -0.00097 1.89714 A17 1.88332 -0.00030 0.00094 -0.00066 0.00030 1.88362 A18 1.83147 0.00078 -0.00006 -0.00048 -0.00056 1.83091 A19 1.90530 -0.00031 -0.00286 -0.00110 -0.00395 1.90135 A20 1.91515 -0.00021 -0.00005 -0.00011 -0.00015 1.91500 A21 2.04032 -0.00068 0.00040 -0.00061 -0.00020 2.04012 A22 1.88059 0.00010 0.00179 0.00161 0.00340 1.88399 A23 1.88857 0.00033 0.00072 0.00068 0.00143 1.89000 A24 1.89120 0.00047 -0.00023 -0.00006 -0.00028 1.89092 A25 1.95688 -0.00024 -0.00056 -0.00080 -0.00130 1.95558 A26 1.93522 -0.00035 -0.00174 0.00011 -0.00160 1.93362 A27 1.86763 0.00016 0.00309 0.00030 0.00338 1.87101 A28 1.93204 -0.00004 -0.00202 0.00116 -0.00087 1.93118 A29 1.88010 0.00001 0.00146 -0.00068 0.00080 1.88090 A30 1.83538 0.00017 0.00071 -0.00036 0.00035 1.83573 A31 1.93559 -0.00009 -0.00104 0.00128 0.00028 1.93588 A32 1.93696 -0.00006 -0.00028 -0.00087 -0.00112 1.93585 A33 1.91866 -0.00003 -0.00070 0.00057 -0.00015 1.91851 A34 1.93478 0.00006 0.00102 0.00017 0.00116 1.93594 A35 1.90207 -0.00004 0.00022 -0.00074 -0.00048 1.90159 D1 -2.86658 -0.00005 -0.01495 -0.00014 -0.01508 -2.88166 D2 -0.72283 -0.00020 -0.00778 -0.00132 -0.00909 -0.73192 D3 1.33469 0.00001 -0.00839 0.00009 -0.00831 1.32638 D4 0.64012 -0.00015 0.02371 -0.01307 0.01066 0.65078 D5 2.77688 0.00003 0.02752 -0.01219 0.01533 2.79221 D6 -1.46098 0.00000 0.02861 -0.01247 0.01613 -1.44485 D7 2.99154 -0.00018 -0.00242 0.00884 0.00641 2.99795 D8 0.79158 0.00033 -0.00121 0.01051 0.00929 0.80087 D9 -1.27540 0.00024 -0.00041 0.01040 0.01000 -1.26540 D10 -2.85580 0.00000 -0.03455 0.01830 -0.01626 -2.87206 D11 -0.79849 0.00036 -0.03126 0.01817 -0.01304 -0.81153 D12 1.30370 -0.00004 -0.03080 0.01683 -0.01401 1.28969 D13 2.92252 0.00001 0.01613 -0.00125 0.01487 2.93739 D14 0.84933 -0.00000 0.01712 -0.00238 0.01469 0.86402 D15 -1.26752 0.00015 0.01753 -0.00173 0.01587 -1.25166 D16 -0.54702 0.00036 -0.03696 -0.00075 -0.03764 -0.58467 D17 -2.63367 -0.00016 -0.03603 -0.00299 -0.03899 -2.67265 D18 1.56951 0.00004 -0.04019 -0.00244 -0.04261 1.52690 D19 -2.61028 -0.00014 -0.03959 0.00033 -0.03924 -2.64951 D20 1.58626 -0.00066 -0.03865 -0.00191 -0.04058 1.54568 D21 -0.49374 -0.00045 -0.04281 -0.00136 -0.04420 -0.53794 D22 1.52634 0.00009 -0.04099 -0.00179 -0.04278 1.48356 D23 -0.56031 -0.00043 -0.04005 -0.00403 -0.04412 -0.60443 D24 -2.64032 -0.00023 -0.04421 -0.00348 -0.04774 -2.68806 D25 0.95823 0.00019 -0.01570 0.00018 -0.01550 0.94273 D26 3.07160 -0.00004 -0.01915 -0.00196 -0.02110 3.05050 D27 -1.08184 0.00001 -0.01643 -0.00020 -0.01662 -1.09847 D28 3.01576 -0.00001 -0.01710 -0.00185 -0.01893 2.99683 D29 -1.15405 -0.00024 -0.02054 -0.00399 -0.02453 -1.17858 D30 0.97569 -0.00019 -0.01783 -0.00223 -0.02006 0.95564 D31 -1.10722 -0.00004 -0.01657 -0.00005 -0.01663 -1.12385 D32 1.00616 -0.00027 -0.02002 -0.00219 -0.02223 0.98393 D33 3.13590 -0.00022 -0.01731 -0.00043 -0.01775 3.11815 D34 1.43694 0.00010 -0.02713 -0.00353 -0.03067 1.40628 D35 -0.67649 0.00004 -0.02819 -0.00272 -0.03090 -0.70739 D36 -2.72061 -0.00004 -0.03065 -0.00271 -0.03336 -2.75397 D37 -2.72365 -0.00007 -0.03089 -0.00290 -0.03378 -2.75744 D38 1.44609 -0.00014 -0.03196 -0.00209 -0.03401 1.41208 D39 -0.59802 -0.00022 -0.03441 -0.00208 -0.03648 -0.63450 D40 -0.63496 0.00001 -0.02820 -0.00275 -0.03098 -0.66594 D41 -2.74840 -0.00005 -0.02926 -0.00194 -0.03121 -2.77961 D42 1.49067 -0.00013 -0.03172 -0.00193 -0.03367 1.45700 D43 -0.93483 0.00019 0.00294 -0.00472 -0.00178 -0.93661 D44 1.14968 0.00017 0.00181 -0.00312 -0.00132 1.14836 D45 -3.02943 0.00013 0.00228 -0.00356 -0.00127 -3.03069 D46 -3.00892 -0.00013 0.00495 -0.00283 0.00212 -3.00680 D47 -0.92440 -0.00016 0.00382 -0.00123 0.00258 -0.92183 D48 1.17968 -0.00020 0.00430 -0.00167 0.00263 1.18231 D49 1.14869 -0.00005 0.00168 -0.00508 -0.00340 1.14530 D50 -3.04998 -0.00008 0.00055 -0.00348 -0.00294 -3.05292 D51 -0.94590 -0.00012 0.00103 -0.00392 -0.00288 -0.94878 Item Value Threshold Converged? Maximum Force 0.001095 0.002500 YES RMS Force 0.000264 0.001667 YES Maximum Displacement 0.149229 0.010000 NO RMS Displacement 0.038690 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.559157 0.000000 3 O 2.638174 4.714250 0.000000 4 O 4.765641 2.962289 5.736654 0.000000 5 O 4.714321 5.893988 2.666475 5.545353 0.000000 6 C 1.426096 2.434687 2.350772 3.743276 3.776305 7 C 2.378995 1.416359 3.772524 2.389814 4.546967 8 C 2.385099 3.764466 1.428998 4.394443 2.349157 9 C 3.700493 2.369366 4.604815 1.421007 4.802589 10 C 3.795472 4.628321 2.404745 4.268921 1.431492 11 H 0.972807 3.527984 2.072739 5.569982 4.508116 12 H 3.563824 5.552697 0.972824 6.268642 2.130196 13 H 1.966709 0.973130 4.436719 3.866784 5.980184 14 H 5.563205 6.581952 3.492488 5.882051 0.968166 15 H 5.553227 3.681163 6.446333 0.968466 6.126945 16 H 2.074275 2.907720 2.617132 4.018742 4.059782 17 H 2.851215 2.075011 3.962575 2.458109 4.355864 18 H 2.633226 3.874001 2.078378 4.520636 2.618008 19 H 4.087797 4.862002 2.708933 4.451332 2.093897 20 H 4.219755 4.457787 3.362368 3.493176 2.092382 21 H 3.922265 2.434735 5.071504 2.097896 5.587416 22 H 4.011178 3.305233 4.239052 2.084710 4.034892 6 7 8 9 10 6 C 0.000000 7 C 1.547953 0.000000 8 C 1.534884 2.596888 0.000000 9 C 2.553714 1.525625 3.393756 0.000000 10 C 2.607570 3.259000 1.525139 3.402520 0.000000 11 H 1.934595 3.207303 2.366734 4.442379 3.821976 12 H 3.190740 4.498245 1.933719 5.223332 2.420537 13 H 2.396638 1.923765 3.701915 3.179943 4.830821 14 H 4.515988 5.198013 3.198896 5.204528 1.967703 15 H 4.476276 3.218294 5.145881 1.951106 4.845198 16 H 1.103096 2.188307 2.159688 2.636390 2.832894 17 H 2.170372 1.103952 2.647785 2.140765 3.254113 18 H 2.147782 2.782227 1.102135 3.797023 2.143765 19 H 2.821799 3.571865 2.163388 3.409270 1.100268 20 H 2.946628 3.042028 2.174550 2.936563 1.098326 21 H 2.937762 2.128056 4.056171 1.099526 4.156708 22 H 2.646170 2.174498 3.074004 1.102243 2.648785 11 12 13 14 15 11 H 0.000000 12 H 2.981172 0.000000 13 H 2.919065 5.316447 0.000000 14 H 5.377542 2.919742 6.758324 0.000000 15 H 6.346244 6.961616 4.629308 6.343613 0.000000 16 H 2.395442 3.452935 2.981531 4.653042 4.564359 17 H 3.594585 4.539523 2.440938 5.040575 3.411195 18 H 2.678801 2.372326 3.737510 3.538954 5.376176 19 H 4.094897 2.809758 5.126171 2.285916 4.861415 20 H 4.460011 3.427889 4.832135 2.419217 4.054216 21 H 4.678848 5.782682 3.255693 5.963654 2.267814 22 H 4.566700 4.717585 3.983783 4.302316 2.416773 16 17 18 19 20 16 H 0.000000 17 H 3.052676 0.000000 18 H 3.058103 2.406828 0.000000 19 H 2.601082 3.863432 3.060347 0.000000 20 H 3.291123 2.841597 2.453272 1.789388 0.000000 21 H 2.682526 3.011384 4.604247 3.929173 3.860631 22 H 2.555089 2.646100 3.643984 2.494500 2.197232 21 22 21 H 0.000000 22 H 1.778642 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.059345 2.209996 -0.051552 2 8 0 -2.387344 1.161762 -0.227370 3 8 0 2.300281 1.073394 0.265087 4 8 0 -2.641225 -1.789169 -0.279393 5 8 0 2.893513 -1.453043 -0.347517 6 6 0 -0.037548 0.832937 0.318556 7 6 0 -1.336258 0.212702 -0.251375 8 6 0 1.260524 0.232165 -0.238177 9 6 0 -1.802271 -0.998212 0.551152 10 6 0 1.568130 -1.213628 0.137467 11 1 0 0.845220 2.539049 0.089301 12 1 0 3.133714 0.629382 0.031356 13 1 0 -1.976389 2.016396 -0.445770 14 1 0 3.211757 -2.289302 0.022264 15 1 0 -3.125215 -2.407800 0.287155 16 1 0 -0.026289 0.746678 1.418217 17 1 0 -1.145249 -0.119017 -1.286840 18 1 0 1.223650 0.303572 -1.337378 19 1 0 1.521694 -1.335138 1.230018 20 1 0 0.849801 -1.901320 -0.328798 21 1 0 -2.336003 -0.617479 1.433835 22 1 0 -0.939200 -1.584325 0.906847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7114966 0.8432090 0.5940185 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.6136675621 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -573.807258452 A.U. after 10 cycles Convg = 0.6794D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000601534 RMS 0.000172070 Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.65D-01 RLast= 1.79D-01 DXMaxT set to 5.36D-01 Eigenvalues --- 0.00208 0.00310 0.00459 0.00633 0.00712 Eigenvalues --- 0.01146 0.01272 0.01327 0.01413 0.03834 Eigenvalues --- 0.04211 0.04836 0.04921 0.05027 0.05299 Eigenvalues --- 0.05465 0.05875 0.06081 0.06379 0.07455 Eigenvalues --- 0.08265 0.08630 0.11107 0.11745 0.13110 Eigenvalues --- 0.13811 0.15547 0.16000 0.16010 0.16118 Eigenvalues --- 0.16346 0.17249 0.18215 0.19254 0.19764 Eigenvalues --- 0.22170 0.22498 0.23288 0.28844 0.29218 Eigenvalues --- 0.30438 0.31919 0.33311 0.34424 0.34490 Eigenvalues --- 0.34513 0.34634 0.34792 0.35207 0.37526 Eigenvalues --- 0.40956 0.41246 0.41796 0.43870 0.44318 Eigenvalues --- 0.51067 0.51099 0.51324 0.51428 0.51703 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.97174 0.31653 -0.17851 -0.06050 -0.01661 DIIS coeff's: 0.03583 -0.10763 0.04107 0.05202 -0.06818 DIIS coeff's: -0.00315 0.01739 Cosine: 0.836 > 0.500 Length: 1.837 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.02530560 RMS(Int)= 0.00050172 Iteration 2 RMS(Cart)= 0.00047203 RMS(Int)= 0.00002104 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00002103 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69493 0.00010 -0.00082 0.00054 -0.00028 2.69465 R2 1.83834 0.00015 0.00006 0.00020 0.00026 1.83860 R3 2.67653 -0.00004 -0.00011 -0.00018 -0.00029 2.67624 R4 1.83895 0.00005 0.00014 0.00009 0.00023 1.83918 R5 2.70041 0.00031 -0.00107 0.00124 0.00018 2.70059 R6 1.83837 0.00011 0.00005 0.00006 0.00011 1.83848 R7 2.68531 -0.00016 0.00017 -0.00001 0.00016 2.68548 R8 1.83014 0.00004 0.00015 -0.00020 -0.00005 1.83009 R9 2.70513 -0.00022 0.00008 -0.00007 0.00001 2.70514 R10 1.82957 0.00011 0.00021 -0.00005 0.00016 1.82973 R11 2.92521 0.00023 0.00136 -0.00044 0.00092 2.92613 R12 2.90051 0.00034 -0.00031 0.00004 -0.00027 2.90024 R13 2.08455 0.00010 -0.00018 0.00036 0.00018 2.08473 R14 2.88301 0.00038 0.00087 0.00059 0.00146 2.88447 R15 2.08617 0.00006 -0.00005 0.00024 0.00019 2.08636 R16 2.88209 0.00003 -0.00067 0.00074 0.00007 2.88216 R17 2.08273 -0.00014 0.00017 -0.00025 -0.00008 2.08265 R18 2.07780 -0.00008 -0.00047 -0.00014 -0.00061 2.07719 R19 2.08294 -0.00022 0.00016 0.00003 0.00019 2.08313 R20 2.07921 -0.00005 -0.00021 0.00003 -0.00018 2.07903 R21 2.07554 -0.00013 0.00008 0.00010 0.00018 2.07572 A1 1.84921 0.00021 0.00005 0.00075 0.00080 1.85001 A2 1.84552 0.00002 0.00075 -0.00022 0.00053 1.84605 A3 1.84425 0.00013 -0.00051 0.00100 0.00048 1.84473 A4 1.88461 -0.00004 0.00040 -0.00010 0.00030 1.88490 A5 1.89590 -0.00008 -0.00053 -0.00016 -0.00070 1.89520 A6 1.85306 0.00004 0.00452 -0.00050 0.00400 1.85706 A7 1.87208 -0.00043 -0.00059 0.00047 -0.00009 1.87199 A8 1.91175 0.00004 -0.00026 -0.00035 -0.00064 1.91111 A9 2.00332 0.00046 -0.00513 0.00034 -0.00477 1.99855 A10 1.92226 -0.00021 0.00145 -0.00035 0.00110 1.92336 A11 1.89901 0.00007 0.00015 0.00035 0.00051 1.89952 A12 1.92612 0.00017 0.00360 0.00030 0.00390 1.93002 A13 1.87156 -0.00045 0.00153 -0.00111 0.00045 1.87201 A14 1.92372 0.00005 -0.00086 0.00026 -0.00061 1.92311 A15 1.96127 0.00023 -0.00473 0.00002 -0.00470 1.95656 A16 1.89714 -0.00013 0.00083 0.00041 0.00123 1.89836 A17 1.88362 0.00012 -0.00050 0.00010 -0.00038 1.88324 A18 1.83091 -0.00009 0.00099 0.00051 0.00148 1.83239 A19 1.90135 -0.00029 0.00163 -0.00033 0.00130 1.90265 A20 1.91500 0.00004 0.00000 -0.00038 -0.00037 1.91463 A21 2.04012 0.00060 0.00108 0.00018 0.00125 2.04137 A22 1.88399 -0.00009 -0.00208 0.00029 -0.00179 1.88220 A23 1.89000 -0.00018 -0.00160 -0.00028 -0.00186 1.88814 A24 1.89092 0.00007 0.00219 -0.00079 0.00139 1.89231 A25 1.95558 -0.00003 -0.00010 0.00019 0.00014 1.95572 A26 1.93362 -0.00017 -0.00060 0.00028 -0.00031 1.93331 A27 1.87101 -0.00008 -0.00083 -0.00068 -0.00152 1.86949 A28 1.93118 0.00032 -0.00016 0.00171 0.00152 1.93270 A29 1.88090 -0.00010 -0.00062 -0.00067 -0.00123 1.87967 A30 1.83573 -0.00005 0.00038 -0.00051 -0.00014 1.83559 A31 1.93588 -0.00001 -0.00099 0.00090 -0.00002 1.93586 A32 1.93585 -0.00009 0.00042 -0.00057 -0.00012 1.93572 A33 1.91851 -0.00005 0.00062 -0.00038 0.00022 1.91874 A34 1.93594 0.00017 -0.00075 0.00062 -0.00017 1.93576 A35 1.90159 0.00004 0.00023 -0.00006 0.00022 1.90182 D1 -2.88166 -0.00019 0.00416 -0.00241 0.00176 -2.87990 D2 -0.73192 0.00015 0.00034 -0.00203 -0.00169 -0.73362 D3 1.32638 0.00001 0.00006 -0.00154 -0.00148 1.32490 D4 0.65078 -0.00003 -0.01621 -0.00030 -0.01652 0.63427 D5 2.79221 0.00007 -0.01885 -0.00080 -0.01964 2.77257 D6 -1.44485 -0.00001 -0.01898 -0.00118 -0.02016 -1.46502 D7 2.99795 0.00027 0.00986 0.00278 0.01264 3.01059 D8 0.80087 -0.00023 0.00703 0.00244 0.00945 0.81033 D9 -1.26540 0.00014 0.00793 0.00320 0.01116 -1.25424 D10 -2.87206 0.00028 0.02518 0.01243 0.03761 -2.83445 D11 -0.81153 0.00021 0.02545 0.01120 0.03671 -0.77482 D12 1.28969 -0.00005 0.02443 0.01066 0.03502 1.32471 D13 2.93739 -0.00007 -0.01173 0.00290 -0.00885 2.92854 D14 0.86402 0.00003 -0.01213 0.00318 -0.00902 0.85500 D15 -1.25166 0.00005 -0.01231 0.00303 -0.00920 -1.26086 D16 -0.58467 -0.00008 0.02548 -0.00133 0.02411 -0.56055 D17 -2.67265 0.00021 0.02416 -0.00015 0.02400 -2.64866 D18 1.52690 0.00000 0.02714 -0.00056 0.02657 1.55347 D19 -2.64951 0.00016 0.02605 -0.00178 0.02427 -2.62524 D20 1.54568 0.00045 0.02473 -0.00059 0.02415 1.56983 D21 -0.53794 0.00024 0.02771 -0.00101 0.02672 -0.51122 D22 1.48356 -0.00012 0.02847 -0.00222 0.02625 1.50981 D23 -0.60443 0.00018 0.02715 -0.00103 0.02613 -0.57830 D24 -2.68806 -0.00003 0.03013 -0.00144 0.02871 -2.65935 D25 0.94273 -0.00003 0.01193 -0.00063 0.01128 0.95401 D26 3.05050 -0.00010 0.01540 -0.00056 0.01483 3.06534 D27 -1.09847 0.00001 0.01239 -0.00058 0.01180 -1.08666 D28 2.99683 -0.00000 0.01412 -0.00073 0.01340 3.01023 D29 -1.17858 -0.00007 0.01759 -0.00066 0.01694 -1.16163 D30 0.95564 0.00004 0.01458 -0.00067 0.01392 0.96955 D31 -1.12385 0.00012 0.01247 -0.00066 0.01181 -1.11203 D32 0.98393 0.00005 0.01595 -0.00059 0.01536 0.99929 D33 3.11815 0.00016 0.01294 -0.00061 0.01233 3.13048 D34 1.40628 -0.00004 0.02334 0.00131 0.02464 1.43092 D35 -0.70739 -0.00000 0.02264 0.00193 0.02457 -0.68282 D36 -2.75397 -0.00001 0.02390 0.00221 0.02611 -2.72786 D37 -2.75744 0.00001 0.02596 0.00096 0.02690 -2.73054 D38 1.41208 0.00005 0.02526 0.00157 0.02683 1.43891 D39 -0.63450 0.00004 0.02652 0.00185 0.02837 -0.60613 D40 -0.66594 0.00007 0.02378 0.00155 0.02532 -0.64062 D41 -2.77961 0.00011 0.02308 0.00216 0.02525 -2.75436 D42 1.45700 0.00010 0.02434 0.00244 0.02679 1.48379 D43 -0.93661 0.00019 0.00089 -0.00126 -0.00035 -0.93696 D44 1.14836 0.00012 0.00034 -0.00068 -0.00034 1.14801 D45 -3.03069 0.00023 0.00057 -0.00060 -0.00003 -3.03072 D46 -3.00680 0.00013 -0.00234 -0.00178 -0.00412 -3.01092 D47 -0.92183 0.00005 -0.00289 -0.00121 -0.00411 -0.92594 D48 1.18231 0.00017 -0.00267 -0.00113 -0.00380 1.17851 D49 1.14530 -0.00004 0.00093 -0.00207 -0.00113 1.14417 D50 -3.05292 -0.00011 0.00038 -0.00149 -0.00112 -3.05404 D51 -0.94878 0.00001 0.00060 -0.00141 -0.00081 -0.94959 Item Value Threshold Converged? Maximum Force 0.000602 0.002500 YES RMS Force 0.000172 0.001667 YES Maximum Displacement 0.099178 0.010000 NO RMS Displacement 0.025289 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.560114 0.000000 3 O 2.646128 4.717678 0.000000 4 O 4.770230 2.979513 5.720433 0.000000 5 O 4.715197 5.882033 2.668033 5.509777 0.000000 6 C 1.425949 2.438261 2.352063 3.737143 3.776924 7 C 2.382839 1.416207 3.772631 2.391716 4.535733 8 C 2.384791 3.758489 1.429093 4.380583 2.349065 9 C 3.695598 2.370272 4.602979 1.421092 4.810144 10 C 3.796395 4.619089 2.405968 4.231010 1.431498 11 H 0.972947 3.529676 2.083555 5.570755 4.513224 12 H 3.567780 5.551577 0.972880 6.250004 2.135791 13 H 1.965139 0.973251 4.437545 3.883887 5.964000 14 H 5.563745 6.570970 3.490632 5.838696 0.968253 15 H 5.549609 3.678099 6.442410 0.968440 6.127110 16 H 2.073766 2.924695 2.613248 4.005521 4.065864 17 H 2.869396 2.074525 3.960856 2.451286 4.320824 18 H 2.625671 3.858023 2.078162 4.522759 2.615749 19 H 4.094569 4.862603 2.710336 4.399852 2.093814 20 H 4.215527 4.439615 3.363309 3.453685 2.092374 21 H 3.915100 2.425129 5.088361 2.097811 5.624226 22 H 3.996764 3.302438 4.230360 2.084644 4.064927 6 7 8 9 10 6 C 0.000000 7 C 1.548439 0.000000 8 C 1.534742 2.593206 0.000000 9 C 2.550727 1.526398 3.400114 0.000000 10 C 2.608483 3.246207 1.525175 3.407086 0.000000 11 H 1.935119 3.210561 2.367795 4.438345 3.827207 12 H 3.192670 4.496437 1.934175 5.227197 2.426354 13 H 2.396302 1.924085 3.690907 3.178202 4.818030 14 H 4.515829 5.185200 3.197872 5.210325 1.967305 15 H 4.472482 3.215607 5.149036 1.951360 4.840718 16 H 1.103191 2.189611 2.160010 2.624556 2.841032 17 H 2.171790 1.104055 2.636232 2.141231 3.215024 18 H 2.146281 2.781618 1.102091 3.815693 2.142376 19 H 2.824903 3.558999 2.163513 3.400383 1.100173 20 H 2.946017 3.024832 2.174529 2.950842 1.098422 21 H 2.946605 2.127350 4.078807 1.099201 4.193354 22 H 2.633729 2.176357 3.088099 1.102345 2.673244 11 12 13 14 15 11 H 0.000000 12 H 2.987150 0.000000 13 H 2.917470 5.310778 0.000000 14 H 5.382361 2.922957 6.743451 0.000000 15 H 6.343168 6.962506 4.627127 6.340671 0.000000 16 H 2.394958 3.454751 2.994352 4.658540 4.553023 17 H 3.609269 4.530023 2.448821 5.000634 3.405442 18 H 2.670327 2.368122 3.713293 3.537891 5.394653 19 H 4.107010 2.818018 5.125192 2.282493 4.840415 20 H 4.460125 3.432403 4.810107 2.422121 4.058059 21 H 4.677750 5.808648 3.243037 6.004247 2.257239 22 H 4.552140 4.722918 3.976041 4.330335 2.430113 16 17 18 19 20 16 H 0.000000 17 H 3.049878 0.000000 18 H 3.057428 2.405058 0.000000 19 H 2.612669 3.824063 3.059404 0.000000 20 H 3.300541 2.788743 2.451784 1.789532 0.000000 21 H 2.696533 3.007338 4.626332 3.966513 3.902359 22 H 2.513430 2.658604 3.683883 2.480596 2.258905 21 22 21 H 0.000000 22 H 1.777663 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.060475 2.214301 -0.044397 2 8 0 -2.383126 1.160913 -0.267663 3 8 0 2.300833 1.067104 0.287507 4 8 0 -2.612766 -1.809735 -0.263585 5 8 0 2.884691 -1.454397 -0.360217 6 6 0 -0.039635 0.836423 0.322143 7 6 0 -1.333015 0.210778 -0.255263 8 6 0 1.259955 0.237355 -0.232490 9 6 0 -1.811284 -0.982055 0.568326 10 6 0 1.558460 -1.215530 0.122731 11 1 0 0.843197 2.544184 0.101131 12 1 0 3.134032 0.627978 0.043699 13 1 0 -1.965781 2.013662 -0.481807 14 1 0 3.199608 -2.293988 0.005058 15 1 0 -3.133059 -2.393686 0.307530 16 1 0 -0.031701 0.747986 1.421754 17 1 0 -1.128709 -0.144651 -1.280380 18 1 0 1.229779 0.323639 -1.330783 19 1 0 1.506714 -1.353381 1.213006 20 1 0 0.838661 -1.892322 -0.357239 21 1 0 -2.378261 -0.580527 1.420122 22 1 0 -0.954611 -1.546213 0.972060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7016566 0.8470284 0.5958370 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.6481487328 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -573.807272088 A.U. after 10 cycles Convg = 0.4723D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000257561 RMS 0.000076153 Step number 13 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 1.40D-01 DXMaxT set to 5.36D-01 Eigenvalues --- 0.00217 0.00285 0.00429 0.00618 0.00654 Eigenvalues --- 0.01168 0.01270 0.01327 0.01479 0.03867 Eigenvalues --- 0.04239 0.04847 0.04934 0.05027 0.05279 Eigenvalues --- 0.05494 0.05874 0.06080 0.06353 0.07430 Eigenvalues --- 0.08269 0.08665 0.11095 0.11757 0.13128 Eigenvalues --- 0.13705 0.15632 0.15998 0.16029 0.16109 Eigenvalues --- 0.16429 0.17233 0.18456 0.19214 0.19646 Eigenvalues --- 0.22400 0.22464 0.23369 0.29032 0.29277 Eigenvalues --- 0.30836 0.31020 0.34237 0.34417 0.34477 Eigenvalues --- 0.34584 0.34629 0.35050 0.35809 0.36977 Eigenvalues --- 0.40961 0.41182 0.41815 0.43507 0.44556 Eigenvalues --- 0.51035 0.51079 0.51324 0.51427 0.51540 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.95919 0.36172 -0.21729 -0.14602 0.06119 DIIS coeff's: -0.01394 0.00771 -0.02186 0.01666 0.00207 DIIS coeff's: -0.02867 0.01650 0.00274 Cosine: 0.958 > 0.500 Length: 0.889 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00956344 RMS(Int)= 0.00004021 Iteration 2 RMS(Cart)= 0.00005753 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69465 0.00009 -0.00009 0.00033 0.00024 2.69489 R2 1.83860 -0.00001 0.00003 0.00000 0.00003 1.83864 R3 2.67624 0.00005 0.00011 0.00006 0.00017 2.67642 R4 1.83918 0.00002 0.00006 0.00000 0.00006 1.83924 R5 2.70059 0.00007 -0.00001 0.00046 0.00045 2.70104 R6 1.83848 -0.00001 -0.00001 -0.00010 -0.00010 1.83837 R7 2.68548 0.00000 0.00007 0.00001 0.00008 2.68555 R8 1.83009 -0.00000 0.00006 -0.00009 -0.00002 1.83006 R9 2.70514 -0.00017 -0.00007 -0.00022 -0.00029 2.70485 R10 1.82973 0.00001 0.00009 -0.00002 0.00007 1.82980 R11 2.92613 -0.00006 -0.00006 -0.00041 -0.00046 2.92566 R12 2.90024 -0.00026 0.00038 -0.00054 -0.00016 2.90009 R13 2.08473 -0.00002 0.00006 0.00001 0.00007 2.08480 R14 2.88447 0.00024 0.00044 0.00050 0.00094 2.88541 R15 2.08636 -0.00004 -0.00003 -0.00005 -0.00008 2.08628 R16 2.88216 -0.00001 0.00009 0.00014 0.00024 2.88240 R17 2.08265 -0.00007 0.00005 -0.00028 -0.00023 2.08242 R18 2.07719 -0.00002 -0.00006 -0.00004 -0.00010 2.07709 R19 2.08313 0.00003 -0.00016 -0.00000 -0.00016 2.08297 R20 2.07903 -0.00002 0.00001 -0.00006 -0.00006 2.07897 R21 2.07572 -0.00003 -0.00016 0.00001 -0.00014 2.07558 A1 1.85001 -0.00000 -0.00020 0.00029 0.00009 1.85010 A2 1.84605 0.00003 -0.00015 0.00018 0.00002 1.84608 A3 1.84473 -0.00008 0.00002 -0.00020 -0.00018 1.84455 A4 1.88490 0.00006 -0.00020 0.00035 0.00015 1.88506 A5 1.89520 -0.00001 -0.00046 0.00029 -0.00017 1.89503 A6 1.85706 -0.00001 -0.00140 0.00011 -0.00130 1.85576 A7 1.87199 0.00009 -0.00002 -0.00014 -0.00016 1.87183 A8 1.91111 -0.00002 -0.00015 0.00012 -0.00004 1.91108 A9 1.99855 -0.00006 0.00154 0.00041 0.00196 2.00051 A10 1.92336 0.00004 -0.00020 -0.00049 -0.00070 1.92266 A11 1.89952 -0.00003 0.00015 0.00001 0.00016 1.89968 A12 1.93002 -0.00014 -0.00114 -0.00010 -0.00124 1.92877 A13 1.87201 0.00011 0.00039 -0.00031 0.00008 1.87209 A14 1.92311 0.00001 -0.00039 0.00021 -0.00018 1.92293 A15 1.95656 0.00013 0.00120 0.00048 0.00168 1.95825 A16 1.89836 0.00003 0.00001 -0.00025 -0.00024 1.89812 A17 1.88324 -0.00013 -0.00007 -0.00001 -0.00008 1.88317 A18 1.83239 0.00011 -0.00012 -0.00067 -0.00079 1.83160 A19 1.90265 0.00002 -0.00105 -0.00018 -0.00123 1.90142 A20 1.91463 -0.00007 -0.00020 0.00002 -0.00018 1.91445 A21 2.04137 -0.00026 0.00006 0.00009 0.00015 2.04152 A22 1.88220 0.00008 0.00093 0.00051 0.00143 1.88363 A23 1.88814 0.00012 0.00036 0.00021 0.00057 1.88871 A24 1.89231 0.00015 0.00025 0.00022 0.00047 1.89278 A25 1.95572 -0.00003 -0.00052 0.00027 -0.00024 1.95548 A26 1.93331 -0.00012 -0.00058 -0.00050 -0.00108 1.93223 A27 1.86949 -0.00001 0.00086 -0.00034 0.00051 1.87001 A28 1.93270 -0.00002 -0.00010 0.00043 0.00033 1.93303 A29 1.87967 0.00003 0.00012 -0.00007 0.00006 1.87974 A30 1.83559 0.00001 0.00020 -0.00020 0.00000 1.83559 A31 1.93586 -0.00001 -0.00001 -0.00014 -0.00014 1.93572 A32 1.93572 0.00001 -0.00045 0.00018 -0.00027 1.93545 A33 1.91874 -0.00005 0.00012 -0.00055 -0.00043 1.91831 A34 1.93576 0.00005 0.00023 0.00058 0.00080 1.93657 A35 1.90182 -0.00001 -0.00009 0.00011 0.00003 1.90185 D1 -2.87990 0.00002 -0.00356 0.00039 -0.00317 -2.88307 D2 -0.73362 -0.00001 -0.00252 0.00085 -0.00167 -0.73529 D3 1.32490 -0.00001 -0.00244 0.00084 -0.00159 1.32331 D4 0.63427 -0.00003 0.00047 0.00228 0.00275 0.63701 D5 2.77257 0.00011 0.00152 0.00260 0.00411 2.77669 D6 -1.46502 0.00003 0.00145 0.00252 0.00397 -1.46104 D7 3.01059 -0.00013 0.00354 -0.00123 0.00231 3.01290 D8 0.81033 0.00010 0.00415 -0.00082 0.00333 0.81366 D9 -1.25424 -0.00002 0.00445 -0.00098 0.00347 -1.25077 D10 -2.83445 0.00006 -0.00088 0.01084 0.00996 -2.82449 D11 -0.77482 0.00012 0.00001 0.01072 0.01074 -0.76408 D12 1.32471 0.00006 -0.00055 0.01047 0.00992 1.33463 D13 2.92854 -0.00000 0.00263 0.00181 0.00444 2.93298 D14 0.85500 0.00005 0.00237 0.00265 0.00502 0.86002 D15 -1.26086 0.00007 0.00276 0.00248 0.00526 -1.25560 D16 -0.56055 0.00002 -0.00809 -0.00153 -0.00963 -0.57018 D17 -2.64866 -0.00011 -0.00862 -0.00138 -0.01000 -2.65866 D18 1.55347 -0.00005 -0.00929 -0.00149 -0.01079 1.54268 D19 -2.62524 -0.00005 -0.00801 -0.00166 -0.00968 -2.63492 D20 1.56983 -0.00018 -0.00854 -0.00151 -0.01006 1.55978 D21 -0.51122 -0.00011 -0.00922 -0.00163 -0.01084 -0.52206 D22 1.50981 0.00000 -0.00921 -0.00159 -0.01079 1.49902 D23 -0.57830 -0.00013 -0.00973 -0.00144 -0.01117 -0.58946 D24 -2.65935 -0.00006 -0.01041 -0.00155 -0.01195 -2.67130 D25 0.95401 -0.00002 -0.00377 0.00047 -0.00330 0.95071 D26 3.06534 -0.00008 -0.00517 -0.00021 -0.00538 3.05996 D27 -1.08666 -0.00004 -0.00391 0.00054 -0.00336 -1.09003 D28 3.01023 -0.00001 -0.00463 0.00075 -0.00387 3.00635 D29 -1.16163 -0.00007 -0.00603 0.00008 -0.00595 -1.16759 D30 0.96955 -0.00003 -0.00477 0.00083 -0.00394 0.96562 D31 -1.11203 -0.00003 -0.00366 0.00040 -0.00326 -1.11529 D32 0.99929 -0.00008 -0.00506 -0.00027 -0.00533 0.99396 D33 3.13048 -0.00004 -0.00380 0.00048 -0.00332 3.12716 D34 1.43092 0.00001 -0.00675 0.00053 -0.00623 1.42469 D35 -0.68282 -0.00003 -0.00677 0.00028 -0.00650 -0.68932 D36 -2.72786 -0.00005 -0.00738 0.00032 -0.00705 -2.73491 D37 -2.73054 -0.00001 -0.00717 0.00049 -0.00668 -2.73722 D38 1.43891 -0.00005 -0.00719 0.00024 -0.00695 1.43196 D39 -0.60613 -0.00008 -0.00779 0.00028 -0.00751 -0.61364 D40 -0.64062 0.00002 -0.00647 0.00045 -0.00601 -0.64663 D41 -2.75436 -0.00002 -0.00649 0.00020 -0.00629 -2.76064 D42 1.48379 -0.00005 -0.00709 0.00025 -0.00684 1.47694 D43 -0.93696 0.00001 0.00100 -0.00014 0.00086 -0.93611 D44 1.14801 -0.00003 0.00118 -0.00070 0.00048 1.14849 D45 -3.03072 -0.00004 0.00130 -0.00055 0.00075 -3.02997 D46 -3.01092 0.00003 0.00193 0.00081 0.00274 -3.00818 D47 -0.92594 -0.00001 0.00211 0.00025 0.00236 -0.92358 D48 1.17851 -0.00001 0.00223 0.00041 0.00264 1.18114 D49 1.14417 0.00001 0.00037 -0.00010 0.00027 1.14444 D50 -3.05404 -0.00003 0.00055 -0.00066 -0.00011 -3.05415 D51 -0.94959 -0.00004 0.00067 -0.00050 0.00017 -0.94942 Item Value Threshold Converged? Maximum Force 0.000258 0.002500 YES RMS Force 0.000076 0.001667 YES Maximum Displacement 0.036727 0.010000 NO RMS Displacement 0.009563 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.560434 0.000000 3 O 2.643228 4.716852 0.000000 4 O 4.770336 2.976726 5.725357 0.000000 5 O 4.714419 5.887306 2.666345 5.520654 0.000000 6 C 1.426077 2.437080 2.351466 3.739895 3.776682 7 C 2.381584 1.416298 3.772698 2.392562 4.540595 8 C 2.384680 3.760996 1.429330 4.384313 2.349047 9 C 3.698543 2.370825 4.603415 1.421132 4.807402 10 C 3.796327 4.623282 2.405207 4.242475 1.431344 11 H 0.972964 3.529733 2.080417 5.572109 4.511651 12 H 3.564718 5.551991 0.972825 6.256232 2.134450 13 H 1.965422 0.973282 4.437376 3.881416 5.970972 14 H 5.563311 6.575570 3.490680 5.851269 0.968288 15 H 5.549473 3.671505 6.448237 0.968427 6.138378 16 H 2.073879 2.917897 2.614231 4.010967 4.063864 17 H 2.862519 2.074442 3.962392 2.454323 4.335562 18 H 2.628306 3.865533 2.078146 4.521913 2.616331 19 H 4.092142 4.862260 2.709187 4.415593 2.093559 20 H 4.218524 4.448747 3.363095 3.466384 2.091992 21 H 3.920136 2.428636 5.083547 2.097639 5.612095 22 H 4.002969 3.304187 4.233135 2.083853 4.054576 6 7 8 9 10 6 C 0.000000 7 C 1.548193 0.000000 8 C 1.534660 2.594563 0.000000 9 C 2.552376 1.526893 3.397604 0.000000 10 C 2.608641 3.251541 1.525301 3.405266 0.000000 11 H 1.935302 3.209971 2.368395 4.440878 3.826301 12 H 3.192224 4.497293 1.934218 5.227033 2.426423 13 H 2.395711 1.924202 3.695369 3.179435 4.823551 14 H 4.515945 5.190321 3.198241 5.207654 1.967083 15 H 4.474846 3.215167 5.152850 1.951488 4.851923 16 H 1.103227 2.188913 2.160085 2.629402 2.839123 17 H 2.171360 1.104010 2.641051 2.141572 3.230713 18 H 2.147195 2.783064 1.101969 3.809891 2.142823 19 H 2.823781 3.563527 2.163290 3.402510 1.100143 20 H 2.948023 3.033443 2.175162 2.947012 1.098347 21 H 2.945248 2.128129 4.071780 1.099149 4.181395 22 H 2.638846 2.176967 3.083291 1.102260 2.664677 11 12 13 14 15 11 H 0.000000 12 H 2.983852 0.000000 13 H 2.917840 5.312042 0.000000 14 H 5.381151 2.924169 6.749627 0.000000 15 H 6.344394 6.970062 4.621242 6.354049 0.000000 16 H 2.394506 3.456035 2.987200 4.657057 4.558262 17 H 3.604943 4.533565 2.447204 5.016682 3.408218 18 H 2.674659 2.366599 3.724661 3.537878 5.393804 19 H 4.102999 2.819002 5.124924 2.283655 4.856763 20 H 4.462134 3.432088 4.820953 2.419679 4.069057 21 H 4.680273 5.802475 3.247057 5.990322 2.254047 22 H 4.558282 4.723199 3.979179 4.320066 2.433130 16 17 18 19 20 16 H 0.000000 17 H 3.051129 0.000000 18 H 3.058126 2.407504 0.000000 19 H 2.609126 3.839073 3.059458 0.000000 20 H 3.299496 2.810836 2.452972 1.789466 0.000000 21 H 2.693620 3.008718 4.620221 3.953655 3.889711 22 H 2.528665 2.656350 3.671201 2.484121 2.239029 21 22 21 H 0.000000 22 H 1.777594 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.059286 2.213078 -0.047925 2 8 0 -2.385155 1.162188 -0.252332 3 8 0 2.300601 1.068565 0.280223 4 8 0 -2.620654 -1.805156 -0.269953 5 8 0 2.888144 -1.453577 -0.354592 6 6 0 -0.038945 0.835518 0.320330 7 6 0 -1.334612 0.212316 -0.253923 8 6 0 1.259779 0.235238 -0.234792 9 6 0 -1.808081 -0.988319 0.561985 10 6 0 1.561747 -1.215260 0.127717 11 1 0 0.844331 2.543064 0.097832 12 1 0 3.133870 0.630630 0.034737 13 1 0 -1.969842 2.016335 -0.464997 14 1 0 3.203469 -2.292619 0.011685 15 1 0 -3.143293 -2.387352 0.300789 16 1 0 -0.030163 0.748468 1.420083 17 1 0 -1.135971 -0.134011 -1.283213 18 1 0 1.228492 0.316404 -1.333323 19 1 0 1.511104 -1.347123 1.218754 20 1 0 0.843642 -1.896745 -0.347962 21 1 0 -2.364893 -0.594890 1.424134 22 1 0 -0.949275 -1.559907 0.950206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7043184 0.8457567 0.5950932 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.5850344299 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -573.807282434 A.U. after 9 cycles Convg = 0.5960D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000153047 RMS 0.000039226 Step number 14 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 4.57D-02 DXMaxT set to 5.36D-01 Eigenvalues --- 0.00209 0.00272 0.00350 0.00519 0.00656 Eigenvalues --- 0.01164 0.01254 0.01321 0.01438 0.03868 Eigenvalues --- 0.04241 0.04820 0.05001 0.05015 0.05310 Eigenvalues --- 0.05511 0.05873 0.06080 0.06338 0.07441 Eigenvalues --- 0.08268 0.08701 0.11100 0.11941 0.13146 Eigenvalues --- 0.13609 0.15683 0.16000 0.16038 0.16159 Eigenvalues --- 0.16496 0.17393 0.18183 0.19311 0.19464 Eigenvalues --- 0.22382 0.22478 0.23430 0.28582 0.29306 Eigenvalues --- 0.30780 0.33277 0.34336 0.34418 0.34483 Eigenvalues --- 0.34628 0.34742 0.35165 0.36672 0.37374 Eigenvalues --- 0.40968 0.41387 0.41841 0.42973 0.45007 Eigenvalues --- 0.51077 0.51126 0.51372 0.51486 0.51628 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.18192 -0.93589 -0.40908 -0.01534 0.24914 DIIS coeff's: -0.02075 -0.00483 -0.09857 0.03823 0.00720 DIIS coeff's: 0.01303 -0.00932 0.00438 -0.00013 Cosine: 0.824 > 0.500 Length: 1.318 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00480420 RMS(Int)= 0.00005606 Iteration 2 RMS(Cart)= 0.00005268 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69489 0.00003 0.00017 -0.00003 0.00014 2.69503 R2 1.83864 -0.00003 -0.00001 -0.00001 -0.00002 1.83862 R3 2.67642 -0.00001 -0.00010 0.00017 0.00007 2.67649 R4 1.83924 -0.00003 0.00001 -0.00003 -0.00002 1.83922 R5 2.70104 0.00008 0.00052 0.00013 0.00065 2.70169 R6 1.83837 0.00002 -0.00007 0.00010 0.00003 1.83840 R7 2.68555 -0.00003 0.00010 -0.00006 0.00005 2.68560 R8 1.83006 -0.00004 -0.00010 -0.00006 -0.00016 1.82990 R9 2.70485 -0.00006 -0.00036 0.00012 -0.00024 2.70461 R10 1.82980 -0.00002 0.00002 -0.00000 0.00001 1.82981 R11 2.92566 -0.00002 -0.00055 0.00017 -0.00038 2.92528 R12 2.90009 -0.00007 -0.00045 0.00013 -0.00033 2.89976 R13 2.08480 -0.00002 0.00003 -0.00005 -0.00002 2.08478 R14 2.88541 -0.00014 0.00064 -0.00042 0.00022 2.88563 R15 2.08628 -0.00000 -0.00006 0.00006 -0.00000 2.08627 R16 2.88240 -0.00002 -0.00003 0.00007 0.00004 2.88244 R17 2.08242 -0.00003 -0.00037 0.00014 -0.00023 2.08219 R18 2.07709 0.00001 -0.00016 -0.00005 -0.00021 2.07688 R19 2.08297 -0.00002 -0.00013 0.00006 -0.00007 2.08290 R20 2.07897 0.00001 -0.00010 0.00011 0.00000 2.07897 R21 2.07558 -0.00002 -0.00003 -0.00007 -0.00010 2.07547 A1 1.85010 -0.00005 0.00033 -0.00085 -0.00052 1.84958 A2 1.84608 -0.00003 0.00012 -0.00030 -0.00018 1.84590 A3 1.84455 -0.00001 0.00008 -0.00022 -0.00014 1.84441 A4 1.88506 0.00002 0.00019 0.00016 0.00035 1.88540 A5 1.89503 0.00004 0.00008 -0.00000 0.00007 1.89511 A6 1.85576 -0.00004 -0.00001 -0.00023 -0.00024 1.85552 A7 1.87183 -0.00002 0.00010 -0.00033 -0.00024 1.87159 A8 1.91108 0.00001 -0.00022 0.00005 -0.00017 1.91090 A9 2.00051 0.00009 -0.00003 0.00046 0.00042 2.00093 A10 1.92266 0.00000 -0.00008 0.00011 0.00003 1.92269 A11 1.89968 -0.00003 0.00024 -0.00009 0.00016 1.89983 A12 1.92877 -0.00003 0.00020 -0.00040 -0.00020 1.92857 A13 1.87209 -0.00011 -0.00063 -0.00016 -0.00079 1.87131 A14 1.92293 0.00005 -0.00023 0.00037 0.00013 1.92306 A15 1.95825 0.00015 0.00016 0.00043 0.00059 1.95883 A16 1.89812 -0.00003 0.00057 -0.00035 0.00021 1.89833 A17 1.88317 -0.00003 -0.00009 0.00014 0.00006 1.88322 A18 1.83160 0.00001 -0.00034 0.00057 0.00022 1.83182 A19 1.90142 -0.00001 -0.00078 0.00037 -0.00041 1.90101 A20 1.91445 -0.00002 -0.00010 -0.00048 -0.00057 1.91387 A21 2.04152 -0.00002 0.00049 -0.00033 0.00016 2.04168 A22 1.88363 -0.00001 0.00060 -0.00028 0.00032 1.88396 A23 1.88871 0.00003 0.00011 0.00011 0.00021 1.88892 A24 1.89278 -0.00004 0.00044 0.00008 0.00052 1.89330 A25 1.95548 0.00003 0.00036 -0.00028 0.00008 1.95556 A26 1.93223 0.00001 -0.00097 0.00035 -0.00061 1.93162 A27 1.87001 -0.00003 -0.00059 0.00026 -0.00033 1.86968 A28 1.93303 0.00001 0.00079 -0.00045 0.00034 1.93336 A29 1.87974 0.00002 -0.00001 0.00002 0.00001 1.87974 A30 1.83559 -0.00001 -0.00026 0.00031 0.00005 1.83563 A31 1.93572 0.00001 -0.00018 0.00031 0.00012 1.93584 A32 1.93545 0.00001 -0.00016 0.00015 -0.00001 1.93545 A33 1.91831 -0.00002 -0.00036 -0.00010 -0.00045 1.91786 A34 1.93657 0.00001 0.00055 -0.00036 0.00018 1.93675 A35 1.90185 0.00001 0.00038 -0.00029 0.00010 1.90195 D1 -2.88307 -0.00001 -0.00046 0.00071 0.00025 -2.88282 D2 -0.73529 0.00005 -0.00045 0.00094 0.00049 -0.73481 D3 1.32331 0.00000 -0.00023 0.00068 0.00044 1.32375 D4 0.63701 0.00000 0.00115 0.00216 0.00331 0.64032 D5 2.77669 0.00011 0.00107 0.00234 0.00340 2.78009 D6 -1.46104 0.00003 0.00048 0.00261 0.00309 -1.45795 D7 3.01290 -0.00005 0.00097 -0.00132 -0.00036 3.01254 D8 0.81366 -0.00003 0.00104 -0.00150 -0.00045 0.81321 D9 -1.25077 -0.00006 0.00143 -0.00157 -0.00014 -1.25091 D10 -2.82449 0.00008 0.01991 0.00773 0.02764 -2.79685 D11 -0.76408 0.00004 0.01968 0.00794 0.02762 -0.73646 D12 1.33463 0.00009 0.01924 0.00803 0.02727 1.36189 D13 2.93298 0.00002 0.00102 0.00253 0.00355 2.93653 D14 0.86002 0.00004 0.00169 0.00231 0.00400 0.86402 D15 -1.25560 0.00002 0.00144 0.00236 0.00380 -1.25181 D16 -0.57018 -0.00003 -0.00101 -0.00136 -0.00237 -0.57255 D17 -2.65866 0.00002 -0.00046 -0.00117 -0.00163 -2.66029 D18 1.54268 -0.00001 -0.00083 -0.00137 -0.00220 1.54048 D19 -2.63492 -0.00003 -0.00109 -0.00106 -0.00216 -2.63708 D20 1.55978 0.00003 -0.00054 -0.00087 -0.00141 1.55837 D21 -0.52206 -0.00000 -0.00092 -0.00107 -0.00198 -0.52404 D22 1.49902 -0.00004 -0.00133 -0.00137 -0.00270 1.49632 D23 -0.58946 0.00001 -0.00078 -0.00117 -0.00195 -0.59142 D24 -2.67130 -0.00002 -0.00116 -0.00138 -0.00253 -2.67383 D25 0.95071 -0.00002 -0.00049 -0.00090 -0.00139 0.94932 D26 3.05996 -0.00003 -0.00145 -0.00019 -0.00165 3.05831 D27 -1.09003 -0.00000 -0.00048 -0.00051 -0.00099 -1.09102 D28 3.00635 -0.00004 -0.00047 -0.00113 -0.00160 3.00475 D29 -1.16759 -0.00005 -0.00143 -0.00043 -0.00186 -1.16945 D30 0.96562 -0.00002 -0.00046 -0.00074 -0.00120 0.96441 D31 -1.11529 -0.00000 -0.00041 -0.00073 -0.00114 -1.11643 D32 0.99396 -0.00001 -0.00137 -0.00003 -0.00139 0.99256 D33 3.12716 0.00001 -0.00040 -0.00034 -0.00074 3.12642 D34 1.42469 -0.00001 -0.00162 0.00166 0.00004 1.42473 D35 -0.68932 -0.00001 -0.00196 0.00179 -0.00017 -0.68948 D36 -2.73491 -0.00002 -0.00202 0.00186 -0.00016 -2.73508 D37 -2.73722 -0.00002 -0.00170 0.00132 -0.00038 -2.73759 D38 1.43196 -0.00002 -0.00204 0.00146 -0.00058 1.43138 D39 -0.61364 -0.00003 -0.00210 0.00153 -0.00058 -0.61422 D40 -0.64663 0.00001 -0.00096 0.00123 0.00028 -0.64636 D41 -2.76064 0.00001 -0.00130 0.00137 0.00007 -2.76057 D42 1.47694 0.00000 -0.00136 0.00144 0.00007 1.47702 D43 -0.93611 0.00000 -0.00051 0.00120 0.00070 -0.93541 D44 1.14849 -0.00000 -0.00106 0.00169 0.00063 1.14912 D45 -3.02997 -0.00000 -0.00046 0.00103 0.00058 -3.02939 D46 -3.00818 0.00000 0.00022 0.00039 0.00062 -3.00756 D47 -0.92358 0.00000 -0.00033 0.00088 0.00055 -0.92303 D48 1.18114 0.00000 0.00028 0.00022 0.00050 1.18164 D49 1.14444 -0.00000 -0.00100 0.00091 -0.00010 1.14434 D50 -3.05415 -0.00001 -0.00155 0.00139 -0.00016 -3.05432 D51 -0.94942 -0.00001 -0.00095 0.00073 -0.00022 -0.94964 Item Value Threshold Converged? Maximum Force 0.000153 0.002500 YES RMS Force 0.000039 0.001667 YES Maximum Displacement 0.037024 0.010000 NO RMS Displacement 0.004805 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.560642 0.000000 3 O 2.642437 4.716894 0.000000 4 O 4.770678 2.976629 5.726830 0.000000 5 O 4.713867 5.888425 2.665684 5.522997 0.000000 6 C 1.426150 2.436774 2.351788 3.740534 3.776479 7 C 2.381264 1.416336 3.772927 2.393126 4.541628 8 C 2.384386 3.761356 1.429673 4.384958 2.349007 9 C 3.699139 2.370263 4.604537 1.421156 4.807842 10 C 3.796141 4.624368 2.405150 4.245127 1.431217 11 H 0.972953 3.529845 2.078654 5.572237 4.509911 12 H 3.564109 5.552228 0.972838 6.257522 2.133375 13 H 1.966467 0.973274 4.437999 3.880974 5.972407 14 H 5.563287 6.576502 3.491471 5.853328 0.968294 15 H 5.545742 3.658146 6.455883 0.968340 6.155569 16 H 2.073812 2.916328 2.615195 4.012276 4.063370 17 H 2.861238 2.074565 3.962931 2.455020 4.338849 18 H 2.628650 3.866911 2.077942 4.521414 2.616400 19 H 4.091065 4.862220 2.708916 4.419439 2.093534 20 H 4.219203 4.451056 3.363168 3.469241 2.091835 21 H 3.920871 2.427546 5.084023 2.097631 5.611089 22 H 4.004332 3.303926 4.235307 2.083416 4.054467 6 7 8 9 10 6 C 0.000000 7 C 1.547993 0.000000 8 C 1.534486 2.594600 0.000000 9 C 2.552808 1.527008 3.397484 0.000000 10 C 2.608638 3.252901 1.525321 3.406032 0.000000 11 H 1.934998 3.209422 2.367434 4.441174 3.824991 12 H 3.192374 4.497498 1.934433 5.227719 2.425986 13 H 2.396346 1.924107 3.696347 3.179489 4.825060 14 H 4.516189 5.191301 3.198550 5.208052 1.967025 15 H 4.475606 3.211965 5.160092 1.951680 4.867525 16 H 1.103218 2.188752 2.160041 2.630629 2.838700 17 H 2.171340 1.104008 2.642040 2.141712 3.234443 18 H 2.147196 2.782966 1.101847 3.808837 2.142909 19 H 2.823218 3.564686 2.162977 3.404297 1.100144 20 H 2.948425 3.035632 2.175272 2.947325 1.098294 21 H 2.945136 2.127898 4.070934 1.099036 4.180531 22 H 2.640073 2.177281 3.083422 1.102221 2.664937 11 12 13 14 15 11 H 0.000000 12 H 2.982430 0.000000 13 H 2.918986 5.312868 0.000000 14 H 5.380203 2.924686 6.751034 0.000000 15 H 6.342656 6.980254 4.608940 6.373666 0.000000 16 H 2.394218 3.456666 2.986990 4.657453 4.560016 17 H 3.603633 4.534418 2.445983 5.019676 3.408360 18 H 2.674507 2.366333 3.726445 3.537493 5.399299 19 H 4.100734 2.818564 5.125393 2.284962 4.873985 20 H 4.461657 3.431607 4.823484 2.418182 4.086719 21 H 4.680677 5.802416 3.247247 5.989361 2.246504 22 H 4.559351 4.724600 3.979894 4.319956 2.443223 16 17 18 19 20 16 H 0.000000 17 H 3.051507 0.000000 18 H 3.058133 2.407843 0.000000 19 H 2.608034 3.842635 3.059256 0.000000 20 H 3.299151 2.816136 2.453340 1.789487 0.000000 21 H 2.693778 3.008543 4.619029 3.953124 3.888466 22 H 2.531543 2.656743 3.669712 2.486759 2.236987 21 22 21 H 0.000000 22 H 1.777478 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.058467 2.212472 -0.048525 2 8 0 -2.385271 1.162389 -0.249019 3 8 0 2.301139 1.068780 0.278131 4 8 0 -2.622014 -1.804725 -0.271522 5 8 0 2.889199 -1.453465 -0.353009 6 6 0 -0.038616 0.834915 0.320049 7 6 0 -1.334649 0.212558 -0.253757 8 6 0 1.259792 0.234422 -0.235102 9 6 0 -1.808166 -0.989276 0.560572 10 6 0 1.562866 -1.215411 0.129227 11 1 0 0.845525 2.541574 0.096833 12 1 0 3.134221 0.630382 0.032782 13 1 0 -1.970603 2.016367 -0.463578 14 1 0 3.204000 -2.293396 0.011698 15 1 0 -3.162710 -2.369873 0.299387 16 1 0 -0.029755 0.748293 1.419825 17 1 0 -1.137322 -0.132022 -1.283883 18 1 0 1.228257 0.314380 -1.333591 19 1 0 1.512513 -1.345393 1.220504 20 1 0 0.845187 -1.898132 -0.345197 21 1 0 -2.363736 -0.596682 1.423759 22 1 0 -0.949629 -1.562348 0.947086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7054426 0.8452270 0.5948701 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.5646455064 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -573.807288291 A.U. after 9 cycles Convg = 0.5868D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000170633 RMS 0.000035372 Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.07D+00 RLast= 4.91D-02 DXMaxT set to 5.36D-01 Eigenvalues --- 0.00125 0.00241 0.00324 0.00490 0.00686 Eigenvalues --- 0.01071 0.01195 0.01325 0.01380 0.03880 Eigenvalues --- 0.04244 0.04809 0.05010 0.05050 0.05296 Eigenvalues --- 0.05549 0.05873 0.06085 0.06395 0.07455 Eigenvalues --- 0.08320 0.08716 0.11113 0.11889 0.13148 Eigenvalues --- 0.13783 0.15694 0.16004 0.16046 0.16217 Eigenvalues --- 0.16624 0.17477 0.17868 0.19401 0.19711 Eigenvalues --- 0.22374 0.22514 0.23436 0.28389 0.29341 Eigenvalues --- 0.30802 0.33404 0.34314 0.34449 0.34521 Eigenvalues --- 0.34603 0.34744 0.35232 0.35390 0.37326 Eigenvalues --- 0.41124 0.41833 0.41845 0.42950 0.45650 Eigenvalues --- 0.51074 0.51171 0.51368 0.51446 0.51611 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.97171 -0.43353 -0.69875 -0.05155 0.13715 DIIS coeff's: 0.13841 -0.04988 0.00816 -0.04708 0.01694 DIIS coeff's: 0.00931 -0.00369 -0.00609 0.00787 0.00101 Cosine: 0.906 > 0.500 Length: 0.911 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00674123 RMS(Int)= 0.00007696 Iteration 2 RMS(Cart)= 0.00007199 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69503 0.00007 0.00022 0.00024 0.00046 2.69549 R2 1.83862 0.00000 -0.00008 0.00012 0.00004 1.83866 R3 2.67649 0.00002 0.00007 0.00017 0.00024 2.67673 R4 1.83922 -0.00002 -0.00005 -0.00003 -0.00008 1.83914 R5 2.70169 -0.00007 0.00069 -0.00033 0.00035 2.70205 R6 1.83840 0.00001 -0.00002 0.00007 0.00005 1.83845 R7 2.68560 0.00003 0.00006 0.00012 0.00018 2.68578 R8 1.82990 -0.00004 -0.00018 -0.00008 -0.00026 1.82963 R9 2.70461 -0.00000 -0.00034 0.00015 -0.00018 2.70443 R10 1.82981 -0.00003 -0.00002 -0.00002 -0.00003 1.82978 R11 2.92528 0.00001 -0.00068 0.00048 -0.00020 2.92508 R12 2.89976 0.00000 -0.00062 0.00059 -0.00002 2.89973 R13 2.08478 -0.00001 -0.00011 0.00010 -0.00002 2.08476 R14 2.88563 -0.00017 -0.00002 -0.00028 -0.00030 2.88532 R15 2.08627 -0.00000 -0.00010 0.00013 0.00002 2.08630 R16 2.88244 -0.00002 -0.00007 0.00004 -0.00002 2.88242 R17 2.08219 0.00003 -0.00038 0.00035 -0.00002 2.08217 R18 2.07688 0.00001 -0.00016 -0.00007 -0.00023 2.07665 R19 2.08290 -0.00002 -0.00012 0.00002 -0.00010 2.08280 R20 2.07897 0.00002 -0.00003 0.00013 0.00010 2.07907 R21 2.07547 -0.00000 -0.00010 0.00004 -0.00006 2.07542 A1 1.84958 0.00004 -0.00054 0.00076 0.00023 1.84980 A2 1.84590 0.00000 -0.00008 0.00010 0.00002 1.84592 A3 1.84441 -0.00001 -0.00038 0.00035 -0.00003 1.84439 A4 1.88540 0.00003 0.00044 0.00016 0.00060 1.88601 A5 1.89511 0.00004 0.00034 -0.00012 0.00022 1.89533 A6 1.85552 -0.00005 -0.00022 -0.00012 -0.00034 1.85518 A7 1.87159 0.00001 -0.00018 -0.00001 -0.00019 1.87139 A8 1.91090 0.00002 -0.00017 0.00024 0.00008 1.91098 A9 2.00093 0.00006 0.00052 -0.00003 0.00050 2.00143 A10 1.92269 0.00000 -0.00009 0.00002 -0.00007 1.92262 A11 1.89983 -0.00003 0.00010 -0.00008 0.00002 1.89985 A12 1.92857 -0.00005 -0.00030 -0.00011 -0.00041 1.92816 A13 1.87131 -0.00007 -0.00112 -0.00007 -0.00119 1.87012 A14 1.92306 0.00004 0.00012 0.00014 0.00025 1.92331 A15 1.95883 0.00014 0.00098 0.00030 0.00129 1.96012 A16 1.89833 -0.00004 0.00025 -0.00045 -0.00020 1.89813 A17 1.88322 -0.00003 0.00007 0.00020 0.00028 1.88350 A18 1.83182 -0.00005 -0.00015 -0.00022 -0.00038 1.83144 A19 1.90101 0.00003 -0.00045 0.00034 -0.00011 1.90090 A20 1.91387 0.00002 -0.00048 0.00039 -0.00008 1.91379 A21 2.04168 -0.00000 0.00012 -0.00018 -0.00006 2.04163 A22 1.88396 -0.00000 0.00048 -0.00036 0.00012 1.88407 A23 1.88892 0.00001 0.00041 0.00007 0.00049 1.88941 A24 1.89330 -0.00004 0.00048 0.00007 0.00055 1.89385 A25 1.95556 0.00002 0.00033 -0.00029 0.00005 1.95561 A26 1.93162 0.00002 -0.00080 0.00030 -0.00049 1.93113 A27 1.86968 -0.00001 -0.00063 0.00031 -0.00032 1.86936 A28 1.93336 -0.00000 0.00034 -0.00005 0.00029 1.93365 A29 1.87974 0.00001 0.00027 -0.00034 -0.00007 1.87968 A30 1.83563 -0.00002 0.00006 -0.00005 0.00001 1.83565 A31 1.93584 0.00000 -0.00009 0.00015 0.00008 1.93591 A32 1.93545 0.00001 0.00010 -0.00002 0.00008 1.93552 A33 1.91786 0.00002 -0.00068 0.00067 -0.00001 1.91785 A34 1.93675 -0.00001 0.00032 -0.00051 -0.00019 1.93657 A35 1.90195 -0.00000 0.00024 -0.00022 0.00003 1.90197 D1 -2.88282 -0.00001 0.00130 0.00029 0.00159 -2.88124 D2 -0.73481 0.00004 0.00169 0.00018 0.00187 -0.73293 D3 1.32375 0.00001 0.00162 0.00021 0.00183 1.32558 D4 0.64032 -0.00002 0.00627 0.00055 0.00681 0.64713 D5 2.78009 0.00009 0.00657 0.00081 0.00738 2.78747 D6 -1.45795 0.00003 0.00607 0.00109 0.00716 -1.45079 D7 3.01254 -0.00005 -0.00333 -0.00120 -0.00454 3.00800 D8 0.81321 -0.00003 -0.00313 -0.00104 -0.00417 0.80904 D9 -1.25091 -0.00007 -0.00308 -0.00156 -0.00464 -1.25555 D10 -2.79685 0.00004 0.02902 0.00369 0.03270 -2.76414 D11 -0.73646 0.00002 0.02874 0.00394 0.03269 -0.70377 D12 1.36189 0.00006 0.02878 0.00352 0.03230 1.39419 D13 2.93653 0.00003 0.00382 0.00186 0.00567 2.94220 D14 0.86402 0.00002 0.00463 0.00101 0.00563 0.86965 D15 -1.25181 0.00001 0.00429 0.00120 0.00550 -1.24631 D16 -0.57255 -0.00001 -0.00207 -0.00074 -0.00281 -0.57536 D17 -2.66029 0.00002 -0.00109 -0.00078 -0.00187 -2.66216 D18 1.54048 -0.00001 -0.00197 -0.00092 -0.00289 1.53760 D19 -2.63708 -0.00002 -0.00200 -0.00062 -0.00263 -2.63970 D20 1.55837 0.00001 -0.00102 -0.00066 -0.00169 1.55668 D21 -0.52404 -0.00002 -0.00189 -0.00081 -0.00270 -0.52674 D22 1.49632 -0.00002 -0.00245 -0.00051 -0.00296 1.49336 D23 -0.59142 0.00001 -0.00147 -0.00055 -0.00202 -0.59344 D24 -2.67383 -0.00002 -0.00234 -0.00070 -0.00304 -2.67687 D25 0.94932 -0.00000 -0.00100 -0.00019 -0.00118 0.94814 D26 3.05831 -0.00001 -0.00161 -0.00004 -0.00165 3.05666 D27 -1.09102 0.00001 -0.00059 -0.00036 -0.00095 -1.09197 D28 3.00475 -0.00003 -0.00108 -0.00036 -0.00145 3.00330 D29 -1.16945 -0.00003 -0.00170 -0.00021 -0.00191 -1.17136 D30 0.96441 -0.00002 -0.00068 -0.00054 -0.00122 0.96319 D31 -1.11643 -0.00001 -0.00075 -0.00042 -0.00117 -1.11760 D32 0.99256 -0.00001 -0.00137 -0.00027 -0.00164 0.99092 D33 3.12642 -0.00000 -0.00035 -0.00060 -0.00094 3.12548 D34 1.42473 -0.00001 -0.00339 -0.00021 -0.00360 1.42113 D35 -0.68948 -0.00001 -0.00370 -0.00008 -0.00378 -0.69327 D36 -2.73508 -0.00001 -0.00384 0.00017 -0.00368 -2.73876 D37 -2.73759 -0.00002 -0.00392 -0.00021 -0.00412 -2.74172 D38 1.43138 -0.00002 -0.00423 -0.00007 -0.00430 1.42707 D39 -0.61422 -0.00002 -0.00437 0.00017 -0.00420 -0.61841 D40 -0.64636 -0.00000 -0.00296 -0.00045 -0.00340 -0.64976 D41 -2.76057 -0.00000 -0.00327 -0.00032 -0.00359 -2.76416 D42 1.47702 -0.00000 -0.00341 -0.00007 -0.00348 1.47354 D43 -0.93541 -0.00003 0.00119 0.00072 0.00192 -0.93349 D44 1.14912 -0.00003 0.00079 0.00122 0.00201 1.15113 D45 -3.02939 -0.00003 0.00086 0.00105 0.00192 -3.02747 D46 -3.00756 0.00001 0.00166 0.00087 0.00254 -3.00503 D47 -0.92303 0.00002 0.00126 0.00137 0.00263 -0.92040 D48 1.18164 0.00002 0.00133 0.00121 0.00254 1.18418 D49 1.14434 0.00001 0.00061 0.00143 0.00203 1.14637 D50 -3.05432 0.00001 0.00020 0.00192 0.00213 -3.05219 D51 -0.94964 0.00001 0.00028 0.00176 0.00203 -0.94761 Item Value Threshold Converged? Maximum Force 0.000171 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.051471 0.010000 NO RMS Displacement 0.006738 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.560821 0.000000 3 O 2.641295 4.716497 0.000000 4 O 4.771000 2.973848 5.730578 0.000000 5 O 4.713461 5.890255 2.664524 5.530897 0.000000 6 C 1.426393 2.436440 2.351584 3.742300 3.776184 7 C 2.381061 1.416464 3.772868 2.393543 4.543376 8 C 2.384397 3.762030 1.429861 4.388519 2.348931 9 C 3.700074 2.369193 4.605836 1.421253 4.809108 10 C 3.796117 4.625512 2.405192 4.252077 1.431120 11 H 0.972976 3.530039 2.076926 5.573244 4.508174 12 H 3.564111 5.552659 0.972865 6.261518 2.130640 13 H 1.968731 0.973233 4.439260 3.877834 5.974879 14 H 5.563666 6.577733 3.492825 5.860522 0.968276 15 H 5.540658 3.639694 6.466013 0.968200 6.179976 16 H 2.074070 2.914509 2.615486 4.014649 4.061931 17 H 2.859422 2.074863 3.963061 2.457029 4.343635 18 H 2.629129 3.868630 2.078035 4.523488 2.617768 19 H 4.090062 4.860823 2.709870 4.425506 2.093543 20 H 4.220180 4.454125 3.363055 3.477957 2.091783 21 H 3.920890 2.427131 5.082025 2.097654 5.607976 22 H 4.007522 3.303827 4.238875 2.083112 4.054082 6 7 8 9 10 6 C 0.000000 7 C 1.547886 0.000000 8 C 1.534473 2.594913 0.000000 9 C 2.553689 1.526847 3.397911 0.000000 10 C 2.608569 3.254323 1.525309 3.407233 0.000000 11 H 1.935383 3.209199 2.366892 4.442474 3.824244 12 H 3.191988 4.497727 1.934598 5.227931 2.424317 13 H 2.398237 1.924201 3.698220 3.179741 4.827228 14 H 4.516498 5.192551 3.199032 5.208841 1.967075 15 H 4.476855 3.207573 5.170545 1.952070 4.888894 16 H 1.103210 2.188598 2.160039 2.632564 2.837949 17 H 2.171107 1.104021 2.643082 2.141791 3.238520 18 H 2.147262 2.782996 1.101835 3.807904 2.143251 19 H 2.822101 3.564594 2.163001 3.404934 1.100196 20 H 2.949292 3.038490 2.175103 2.949158 1.098263 21 H 2.943637 2.127430 4.068523 1.098915 4.177454 22 H 2.643068 2.177309 3.084294 1.102169 2.665056 11 12 13 14 15 11 H 0.000000 12 H 2.981880 0.000000 13 H 2.921250 5.315134 0.000000 14 H 5.379957 2.924246 6.753297 0.000000 15 H 6.340912 6.993466 4.591806 6.400741 0.000000 16 H 2.395378 3.455397 2.988690 4.657397 4.562362 17 H 3.601619 4.535923 2.443445 5.023462 3.409089 18 H 2.674033 2.368226 3.728294 3.537925 5.407545 19 H 4.099846 2.817142 5.126036 2.286913 4.895030 20 H 4.461580 3.429932 4.826668 2.416263 4.112285 21 H 4.680747 5.798809 3.249014 5.985914 2.238030 22 H 4.563228 4.725666 3.981984 4.319122 2.455539 16 17 18 19 20 16 H 0.000000 17 H 3.051765 0.000000 18 H 3.058173 2.407946 0.000000 19 H 2.606084 3.845372 3.059473 0.000000 20 H 3.299542 2.821980 2.452859 1.789521 0.000000 21 H 2.691834 3.008796 4.616681 3.948143 3.886940 22 H 2.537799 2.655599 3.667621 2.488908 2.234524 21 22 21 H 0.000000 22 H 1.777295 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.057214 2.211580 -0.049045 2 8 0 -2.385008 1.162254 -0.244209 3 8 0 2.301813 1.068791 0.275708 4 8 0 -2.627651 -1.801539 -0.273033 5 8 0 2.891719 -1.453087 -0.350256 6 6 0 -0.037588 0.833811 0.319688 7 6 0 -1.334284 0.212378 -0.253333 8 6 0 1.260488 0.233188 -0.236064 9 6 0 -1.808105 -0.990918 0.558352 10 6 0 1.564589 -1.215987 0.129969 11 1 0 0.847308 2.540217 0.094204 12 1 0 3.134938 0.628486 0.033835 13 1 0 -1.971816 2.015683 -0.463560 14 1 0 3.205144 -2.294831 0.011391 15 1 0 -3.188976 -2.345892 0.297935 16 1 0 -0.028249 0.747188 1.419452 17 1 0 -1.138429 -0.129470 -1.284664 18 1 0 1.228136 0.312217 -1.334585 19 1 0 1.512829 -1.345060 1.221341 20 1 0 0.848178 -1.899706 -0.344863 21 1 0 -2.358944 -0.599586 1.424983 22 1 0 -0.949997 -1.568085 0.939540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7080322 0.8440016 0.5944231 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.5226876649 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -573.807292638 A.U. after 9 cycles Convg = 0.5935D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000137681 RMS 0.000028373 Step number 16 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 6.13D-02 DXMaxT set to 5.36D-01 Eigenvalues --- 0.00098 0.00230 0.00322 0.00473 0.00672 Eigenvalues --- 0.00930 0.01179 0.01325 0.01364 0.03927 Eigenvalues --- 0.04239 0.04813 0.05027 0.05065 0.05296 Eigenvalues --- 0.05538 0.05878 0.06089 0.06405 0.07462 Eigenvalues --- 0.08306 0.08728 0.11120 0.11831 0.13151 Eigenvalues --- 0.13821 0.15625 0.16009 0.16040 0.16270 Eigenvalues --- 0.16694 0.17387 0.17773 0.19418 0.19790 Eigenvalues --- 0.22387 0.22576 0.23375 0.28387 0.29367 Eigenvalues --- 0.30703 0.31827 0.34249 0.34434 0.34480 Eigenvalues --- 0.34577 0.34687 0.35009 0.35339 0.37128 Eigenvalues --- 0.41046 0.41807 0.41880 0.43112 0.46329 Eigenvalues --- 0.51061 0.51080 0.51378 0.51426 0.51713 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.39236 -0.31297 -0.35055 0.21406 0.17648 DIIS coeff's: -0.07524 -0.05456 0.02219 -0.00019 -0.01291 DIIS coeff's: 0.00123 0.01096 -0.01231 -0.01151 0.01296 Cosine: 0.640 > 0.500 Length: 0.876 GDIIS step was calculated using 15 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00302438 RMS(Int)= 0.00001328 Iteration 2 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69549 -0.00007 0.00004 -0.00016 -0.00011 2.69538 R2 1.83866 -0.00002 0.00001 -0.00003 -0.00002 1.83863 R3 2.67673 -0.00001 0.00005 -0.00000 0.00004 2.67677 R4 1.83914 -0.00000 -0.00002 -0.00001 -0.00003 1.83911 R5 2.70205 -0.00014 0.00002 -0.00028 -0.00026 2.70178 R6 1.83845 0.00000 0.00005 -0.00003 0.00003 1.83847 R7 2.68578 0.00001 0.00006 0.00002 0.00008 2.68586 R8 1.82963 -0.00002 -0.00011 -0.00002 -0.00013 1.82950 R9 2.70443 0.00003 -0.00001 0.00004 0.00003 2.70446 R10 1.82978 -0.00000 -0.00002 0.00002 -0.00000 1.82978 R11 2.92508 0.00001 -0.00002 0.00009 0.00006 2.92515 R12 2.89973 0.00006 0.00009 0.00022 0.00031 2.90005 R13 2.08476 -0.00001 -0.00000 -0.00001 -0.00001 2.08475 R14 2.88532 -0.00012 -0.00033 -0.00003 -0.00037 2.88495 R15 2.08630 0.00000 0.00003 0.00001 0.00004 2.08634 R16 2.88242 -0.00000 -0.00006 0.00004 -0.00002 2.88240 R17 2.08217 0.00003 0.00008 0.00000 0.00008 2.08225 R18 2.07665 0.00001 -0.00009 0.00001 -0.00008 2.07657 R19 2.08280 -0.00002 -0.00003 -0.00002 -0.00005 2.08274 R20 2.07907 0.00000 0.00008 -0.00007 0.00001 2.07908 R21 2.07542 0.00001 -0.00004 0.00007 0.00003 2.07545 A1 1.84980 -0.00005 -0.00012 -0.00009 -0.00021 1.84960 A2 1.84592 -0.00002 -0.00005 -0.00005 -0.00011 1.84581 A3 1.84439 0.00001 -0.00008 0.00021 0.00013 1.84452 A4 1.88601 0.00001 0.00023 -0.00001 0.00022 1.88623 A5 1.89533 0.00001 0.00006 0.00002 0.00008 1.89541 A6 1.85518 -0.00008 -0.00026 -0.00009 -0.00036 1.85481 A7 1.87139 0.00004 -0.00001 -0.00008 -0.00009 1.87131 A8 1.91098 0.00001 -0.00004 0.00011 0.00006 1.91104 A9 2.00143 0.00005 -0.00002 0.00011 0.00009 2.00151 A10 1.92262 0.00002 0.00022 0.00001 0.00024 1.92285 A11 1.89985 -0.00004 0.00009 -0.00005 0.00004 1.89990 A12 1.92816 -0.00004 -0.00015 0.00009 -0.00006 1.92810 A13 1.87012 -0.00001 -0.00043 -0.00009 -0.00051 1.86961 A14 1.92331 0.00002 0.00000 0.00012 0.00011 1.92342 A15 1.96012 0.00007 0.00043 -0.00006 0.00037 1.96049 A16 1.89813 -0.00001 0.00008 -0.00026 -0.00019 1.89794 A17 1.88350 -0.00002 0.00007 0.00022 0.00029 1.88379 A18 1.83144 -0.00000 0.00002 0.00003 0.00004 1.83148 A19 1.90090 0.00001 -0.00006 0.00023 0.00018 1.90107 A20 1.91379 0.00000 -0.00005 0.00014 0.00008 1.91387 A21 2.04163 -0.00003 -0.00011 -0.00008 -0.00018 2.04144 A22 1.88407 0.00000 -0.00003 -0.00009 -0.00011 1.88396 A23 1.88941 0.00001 0.00022 -0.00021 0.00001 1.88942 A24 1.89385 -0.00002 0.00007 0.00014 0.00021 1.89406 A25 1.95561 0.00000 -0.00001 0.00003 0.00001 1.95562 A26 1.93113 0.00000 0.00001 -0.00035 -0.00034 1.93079 A27 1.86936 0.00002 -0.00020 0.00021 0.00001 1.86937 A28 1.93365 -0.00000 0.00011 0.00008 0.00019 1.93385 A29 1.87968 0.00000 0.00001 -0.00009 -0.00008 1.87960 A30 1.83565 -0.00001 0.00002 -0.00001 0.00000 1.83565 A31 1.93591 -0.00001 0.00013 -0.00027 -0.00014 1.93578 A32 1.93552 0.00000 -0.00001 0.00008 0.00006 1.93559 A33 1.91785 0.00003 0.00011 0.00012 0.00022 1.91808 A34 1.93657 -0.00000 -0.00021 0.00014 -0.00007 1.93650 A35 1.90197 -0.00001 -0.00004 -0.00004 -0.00008 1.90190 D1 -2.88124 -0.00002 0.00141 -0.00026 0.00116 -2.88008 D2 -0.73293 0.00002 0.00124 -0.00023 0.00102 -0.73192 D3 1.32558 0.00000 0.00133 -0.00028 0.00105 1.32663 D4 0.64713 -0.00003 0.00172 -0.00020 0.00151 0.64865 D5 2.78747 0.00003 0.00189 -0.00028 0.00161 2.78907 D6 -1.45079 0.00001 0.00173 -0.00000 0.00172 -1.44907 D7 3.00800 -0.00003 -0.00229 -0.00068 -0.00297 3.00503 D8 0.80904 -0.00001 -0.00214 -0.00074 -0.00288 0.80616 D9 -1.25555 -0.00003 -0.00234 -0.00071 -0.00305 -1.25859 D10 -2.76414 0.00000 0.01222 0.00060 0.01283 -2.75132 D11 -0.70377 0.00001 0.01202 0.00096 0.01298 -0.69078 D12 1.39419 0.00002 0.01204 0.00062 0.01266 1.40686 D13 2.94220 0.00001 0.00150 0.00034 0.00184 2.94404 D14 0.86965 -0.00001 0.00129 0.00035 0.00164 0.87129 D15 -1.24631 0.00001 0.00125 0.00054 0.00179 -1.24452 D16 -0.57536 0.00001 0.00016 -0.00022 -0.00007 -0.57543 D17 -2.66216 0.00001 0.00051 -0.00013 0.00038 -2.66179 D18 1.53760 -0.00000 0.00010 -0.00019 -0.00009 1.53751 D19 -2.63970 -0.00000 0.00036 -0.00012 0.00024 -2.63947 D20 1.55668 -0.00001 0.00070 -0.00002 0.00068 1.55736 D21 -0.52674 -0.00002 0.00030 -0.00009 0.00021 -0.52653 D22 1.49336 -0.00001 0.00007 -0.00014 -0.00007 1.49329 D23 -0.59344 -0.00001 0.00041 -0.00004 0.00037 -0.59307 D24 -2.67687 -0.00002 0.00001 -0.00011 -0.00009 -2.67696 D25 0.94814 0.00001 -0.00088 -0.00007 -0.00096 0.94718 D26 3.05666 0.00001 -0.00101 0.00020 -0.00081 3.05585 D27 -1.09197 0.00001 -0.00082 -0.00020 -0.00102 -1.09299 D28 3.00330 -0.00004 -0.00123 -0.00018 -0.00142 3.00189 D29 -1.17136 -0.00004 -0.00136 0.00009 -0.00127 -1.17263 D30 0.96319 -0.00004 -0.00117 -0.00031 -0.00148 0.96172 D31 -1.11760 -0.00001 -0.00088 -0.00013 -0.00101 -1.11861 D32 0.99092 -0.00001 -0.00101 0.00014 -0.00086 0.99006 D33 3.12548 -0.00001 -0.00082 -0.00026 -0.00107 3.12441 D34 1.42113 0.00000 -0.00213 -0.00014 -0.00227 1.41886 D35 -0.69327 0.00000 -0.00204 -0.00037 -0.00241 -0.69568 D36 -2.73876 -0.00001 -0.00201 -0.00042 -0.00243 -2.74119 D37 -2.74172 -0.00001 -0.00233 -0.00013 -0.00246 -2.74418 D38 1.42707 -0.00002 -0.00224 -0.00036 -0.00260 1.42447 D39 -0.61841 -0.00003 -0.00221 -0.00041 -0.00262 -0.62104 D40 -0.64976 -0.00000 -0.00194 -0.00034 -0.00228 -0.65204 D41 -2.76416 -0.00000 -0.00185 -0.00057 -0.00242 -2.76658 D42 1.47354 -0.00002 -0.00182 -0.00063 -0.00244 1.47110 D43 -0.93349 -0.00001 0.00067 0.00035 0.00102 -0.93247 D44 1.15113 -0.00001 0.00090 0.00008 0.00098 1.15211 D45 -3.02747 -0.00001 0.00079 0.00020 0.00099 -3.02648 D46 -3.00503 -0.00000 0.00076 0.00019 0.00096 -3.00407 D47 -0.92040 -0.00000 0.00099 -0.00008 0.00091 -0.91949 D48 1.18418 -0.00000 0.00088 0.00004 0.00092 1.18510 D49 1.14637 0.00000 0.00070 0.00053 0.00123 1.14760 D50 -3.05219 0.00000 0.00093 0.00026 0.00118 -3.05101 D51 -0.94761 0.00001 0.00082 0.00038 0.00119 -0.94642 Item Value Threshold Converged? Maximum Force 0.000138 0.002500 YES RMS Force 0.000028 0.001667 YES Maximum Displacement 0.023510 0.010000 NO RMS Displacement 0.003023 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.560334 0.000000 3 O 2.640749 4.716167 0.000000 4 O 4.770683 2.972073 5.732819 0.000000 5 O 4.713367 5.890964 2.664075 5.535725 0.000000 6 C 1.426334 2.436436 2.351648 3.743065 3.776206 7 C 2.380722 1.416487 3.772858 2.393596 4.544229 8 C 2.384409 3.762183 1.429722 4.390893 2.348937 9 C 3.699747 2.368606 4.606907 1.421296 4.810818 10 C 3.795998 4.626138 2.405224 4.256356 1.431136 11 H 0.972964 3.529578 2.075787 5.573238 4.507179 12 H 3.564349 5.552714 0.972879 6.264033 2.129301 13 H 1.968661 0.973217 4.438845 3.876169 5.975287 14 H 5.563768 6.578399 3.493297 5.865383 0.968276 15 H 5.537792 3.631726 6.470640 0.968130 6.191397 16 H 2.074061 2.914637 2.616130 4.015424 4.061456 17 H 2.858910 2.074980 3.962527 2.458206 4.344833 18 H 2.629559 3.868336 2.078006 4.524779 2.618415 19 H 4.089665 4.861109 2.710608 4.429461 2.093465 20 H 4.220438 4.455390 3.362972 3.483135 2.091854 21 H 3.919623 2.427264 5.081448 2.097669 5.607724 22 H 4.008560 3.303835 4.241503 2.082889 4.055618 6 7 8 9 10 6 C 0.000000 7 C 1.547921 0.000000 8 C 1.534639 2.595154 0.000000 9 C 2.553875 1.526652 3.398733 0.000000 10 C 2.608558 3.255079 1.525300 3.408863 0.000000 11 H 1.935180 3.208724 2.366256 4.442331 3.823456 12 H 3.191967 4.497880 1.934576 5.228570 2.423339 13 H 2.398625 1.924136 3.698313 3.179429 4.827689 14 H 4.516673 5.193300 3.199220 5.210559 1.967145 15 H 4.477124 3.205598 5.175467 1.952204 4.898872 16 H 1.103204 2.188796 2.160213 2.633065 2.837580 17 H 2.171009 1.104044 2.643065 2.141855 3.239494 18 H 2.147352 2.782531 1.101877 3.807651 2.143282 19 H 2.821850 3.565108 2.163161 3.406569 1.100201 20 H 2.949575 3.039707 2.175058 2.951087 1.098281 21 H 2.942517 2.127237 4.067865 1.098874 4.177160 22 H 2.644394 2.177255 3.085751 1.102140 2.666708 11 12 13 14 15 11 H 0.000000 12 H 2.981634 0.000000 13 H 2.921144 5.315317 0.000000 14 H 5.379402 2.923577 6.753755 0.000000 15 H 6.339437 6.999459 4.584421 6.413637 0.000000 16 H 2.395631 3.455012 2.989547 4.657288 4.562831 17 H 3.600618 4.536044 2.442798 5.024366 3.409581 18 H 2.673873 2.369488 3.727872 3.538210 5.411105 19 H 4.099124 2.816193 5.126388 2.287395 4.904953 20 H 4.461075 3.429056 4.827602 2.415737 4.124171 21 H 4.679574 5.797525 3.249328 5.985767 2.234733 22 H 4.564591 4.727172 3.982564 4.320585 2.460239 16 17 18 19 20 16 H 0.000000 17 H 3.051838 0.000000 18 H 3.058281 2.406991 0.000000 19 H 2.605428 3.846120 3.059588 0.000000 20 H 3.299476 2.823540 2.452402 1.789491 0.000000 21 H 2.690478 3.009125 4.615578 3.947454 3.887379 22 H 2.540167 2.654805 3.667374 2.491546 2.234955 21 22 21 H 0.000000 22 H 1.777190 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.056977 2.210762 -0.048317 2 8 0 -2.384518 1.162096 -0.243672 3 8 0 2.302187 1.068927 0.274350 4 8 0 -2.631073 -1.799585 -0.273189 5 8 0 2.893250 -1.452751 -0.349410 6 6 0 -0.037146 0.832944 0.319995 7 6 0 -1.333974 0.211992 -0.253343 8 6 0 1.261042 0.232660 -0.236316 9 6 0 -1.808687 -0.991187 0.557627 10 6 0 1.565778 -1.216248 0.130208 11 1 0 0.847815 2.539020 0.094008 12 1 0 3.135398 0.627586 0.034620 13 1 0 -1.971303 2.015254 -0.463960 14 1 0 3.206423 -2.295034 0.011202 15 1 0 -3.200680 -2.335054 0.297861 16 1 0 -0.027606 0.745930 1.419721 17 1 0 -1.137987 -0.129264 -1.284869 18 1 0 1.227842 0.311146 -1.334893 19 1 0 1.513735 -1.345303 1.221573 20 1 0 0.849866 -1.900425 -0.344759 21 1 0 -2.357316 -0.599836 1.425598 22 1 0 -0.951209 -1.570571 0.936783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7096297 0.8432290 0.5941898 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.5054816847 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) 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) = -573.807293343 A.U. after 8 cycles Convg = 0.6545D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000087206 RMS 0.000018361 Step number 17 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 2.49D-02 DXMaxT set to 5.36D-01 Eigenvalues --- 0.00076 0.00213 0.00341 0.00426 0.00660 Eigenvalues --- 0.01009 0.01173 0.01332 0.01358 0.03979 Eigenvalues --- 0.04233 0.04806 0.05040 0.05114 0.05321 Eigenvalues --- 0.05561 0.05877 0.06097 0.06404 0.07443 Eigenvalues --- 0.08294 0.08723 0.11103 0.11813 0.13173 Eigenvalues --- 0.13719 0.15613 0.16020 0.16046 0.16315 Eigenvalues --- 0.16777 0.17472 0.17767 0.19439 0.19614 Eigenvalues --- 0.22405 0.22612 0.23397 0.28329 0.29257 Eigenvalues --- 0.29849 0.30957 0.34290 0.34409 0.34464 Eigenvalues --- 0.34585 0.34694 0.35045 0.35474 0.36988 Eigenvalues --- 0.40941 0.41637 0.41929 0.43150 0.44035 Eigenvalues --- 0.50967 0.51076 0.51397 0.51446 0.51641 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.23243 -0.05836 -0.37856 0.28522 -0.08727 DIIS coeff's: 0.04957 -0.04342 -0.00137 0.00973 -0.00450 DIIS coeff's: -0.00800 0.00212 0.00518 -0.00611 0.00332 Cosine: 0.977 > 0.500 Length: 0.819 GDIIS step was calculated using 15 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00321912 RMS(Int)= 0.00000596 Iteration 2 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69538 -0.00000 0.00004 -0.00004 0.00000 2.69538 R2 1.83863 0.00000 -0.00000 -0.00001 -0.00001 1.83863 R3 2.67677 -0.00001 0.00005 -0.00005 0.00000 2.67678 R4 1.83911 0.00001 -0.00002 0.00000 -0.00001 1.83910 R5 2.70178 -0.00009 -0.00009 -0.00012 -0.00021 2.70157 R6 1.83847 0.00000 -0.00001 0.00001 -0.00000 1.83847 R7 2.68586 0.00002 0.00006 -0.00001 0.00006 2.68592 R8 1.82950 -0.00001 -0.00005 -0.00001 -0.00006 1.82944 R9 2.70446 0.00002 -0.00000 0.00005 0.00005 2.70451 R10 1.82978 -0.00000 -0.00001 0.00000 -0.00001 1.82977 R11 2.92515 0.00002 -0.00005 0.00012 0.00007 2.92522 R12 2.90005 -0.00001 0.00015 0.00005 0.00020 2.90025 R13 2.08475 -0.00001 0.00001 -0.00000 0.00000 2.08476 R14 2.88495 -0.00004 -0.00015 -0.00012 -0.00026 2.88469 R15 2.08634 -0.00001 0.00000 0.00000 0.00000 2.08634 R16 2.88240 -0.00000 0.00001 -0.00002 -0.00000 2.88239 R17 2.08225 0.00001 0.00005 -0.00001 0.00004 2.08228 R18 2.07657 0.00000 -0.00001 0.00002 0.00001 2.07658 R19 2.08274 0.00001 -0.00005 0.00001 -0.00004 2.08270 R20 2.07908 0.00000 0.00002 -0.00000 0.00002 2.07910 R21 2.07545 -0.00001 -0.00001 -0.00003 -0.00004 2.07541 A1 1.84960 0.00002 0.00006 0.00005 0.00010 1.84970 A2 1.84581 -0.00000 -0.00003 -0.00007 -0.00010 1.84571 A3 1.84452 0.00000 0.00006 0.00010 0.00016 1.84467 A4 1.88623 0.00001 0.00006 -0.00002 0.00004 1.88627 A5 1.89541 0.00000 0.00001 0.00004 0.00005 1.89546 A6 1.85481 -0.00003 -0.00047 0.00011 -0.00036 1.85445 A7 1.87131 0.00004 0.00002 -0.00003 -0.00001 1.87130 A8 1.91104 -0.00000 0.00003 0.00002 0.00005 1.91109 A9 2.00151 0.00001 0.00046 0.00016 0.00062 2.00214 A10 1.92285 0.00001 -0.00005 -0.00009 -0.00013 1.92272 A11 1.89990 -0.00003 -0.00001 -0.00018 -0.00018 1.89971 A12 1.92810 -0.00004 -0.00035 0.00004 -0.00032 1.92778 A13 1.86961 0.00004 -0.00016 -0.00004 -0.00020 1.86940 A14 1.92342 -0.00000 -0.00003 0.00007 0.00005 1.92347 A15 1.96049 0.00003 0.00056 -0.00006 0.00050 1.96100 A16 1.89794 0.00001 -0.00011 -0.00002 -0.00013 1.89781 A17 1.88379 -0.00003 0.00010 0.00000 0.00011 1.88390 A18 1.83148 0.00002 -0.00024 0.00012 -0.00012 1.83136 A19 1.90107 0.00001 -0.00012 -0.00007 -0.00020 1.90087 A20 1.91387 -0.00001 0.00011 0.00000 0.00011 1.91398 A21 2.04144 -0.00006 -0.00006 -0.00011 -0.00017 2.04128 A22 1.88396 0.00001 0.00015 0.00007 0.00022 1.88418 A23 1.88942 0.00003 0.00017 -0.00000 0.00017 1.88958 A24 1.89406 0.00001 0.00001 0.00000 0.00002 1.89408 A25 1.95562 -0.00001 -0.00005 -0.00002 -0.00007 1.95556 A26 1.93079 0.00000 -0.00016 0.00003 -0.00012 1.93066 A27 1.86937 0.00001 0.00014 0.00005 0.00019 1.86956 A28 1.93385 -0.00002 0.00003 -0.00013 -0.00010 1.93375 A29 1.87960 0.00001 0.00003 0.00006 0.00009 1.87970 A30 1.83565 -0.00000 -0.00001 -0.00002 -0.00004 1.83561 A31 1.93578 0.00000 -0.00002 0.00006 0.00005 1.93582 A32 1.93559 -0.00000 -0.00006 -0.00001 -0.00007 1.93552 A33 1.91808 0.00001 0.00014 -0.00005 0.00009 1.91817 A34 1.93650 0.00000 -0.00001 0.00002 0.00001 1.93650 A35 1.90190 -0.00001 -0.00004 -0.00000 -0.00004 1.90186 D1 -2.88008 -0.00001 -0.00032 -0.00005 -0.00037 -2.88044 D2 -0.73192 0.00001 -0.00003 0.00019 0.00016 -0.73176 D3 1.32663 -0.00001 -0.00001 -0.00002 -0.00004 1.32659 D4 0.64865 -0.00002 0.00155 -0.00062 0.00092 0.64957 D5 2.78907 0.00001 0.00192 -0.00070 0.00122 2.79029 D6 -1.44907 -0.00001 0.00193 -0.00067 0.00126 -1.44781 D7 3.00503 -0.00003 -0.00109 -0.00046 -0.00155 3.00348 D8 0.80616 0.00002 -0.00080 -0.00036 -0.00116 0.80499 D9 -1.25859 -0.00001 -0.00099 -0.00032 -0.00131 -1.25990 D10 -2.75132 -0.00001 0.00329 0.00040 0.00369 -2.74763 D11 -0.69078 0.00000 0.00344 0.00045 0.00389 -0.68689 D12 1.40686 0.00001 0.00335 0.00053 0.00388 1.41074 D13 2.94404 0.00000 0.00152 -0.00005 0.00147 2.94551 D14 0.87129 -0.00000 0.00137 -0.00002 0.00135 0.87265 D15 -1.24452 0.00000 0.00147 -0.00005 0.00142 -1.24310 D16 -0.57543 0.00002 -0.00185 -0.00005 -0.00190 -0.57733 D17 -2.66179 -0.00002 -0.00177 0.00001 -0.00176 -2.66354 D18 1.53751 -0.00000 -0.00218 0.00006 -0.00212 1.53539 D19 -2.63947 -0.00001 -0.00182 -0.00018 -0.00200 -2.64147 D20 1.55736 -0.00005 -0.00174 -0.00012 -0.00187 1.55550 D21 -0.52653 -0.00003 -0.00215 -0.00008 -0.00223 -0.52876 D22 1.49329 0.00001 -0.00212 -0.00000 -0.00212 1.49117 D23 -0.59307 -0.00003 -0.00204 0.00006 -0.00198 -0.59505 D24 -2.67696 -0.00001 -0.00244 0.00010 -0.00234 -2.67930 D25 0.94718 -0.00000 -0.00154 0.00007 -0.00146 0.94572 D26 3.05585 -0.00001 -0.00191 0.00000 -0.00191 3.05394 D27 -1.09299 -0.00001 -0.00161 -0.00002 -0.00163 -1.09462 D28 3.00189 -0.00000 -0.00184 0.00029 -0.00155 3.00033 D29 -1.17263 -0.00002 -0.00221 0.00021 -0.00200 -1.17463 D30 0.96172 -0.00001 -0.00191 0.00019 -0.00172 0.96000 D31 -1.11861 -0.00001 -0.00157 0.00015 -0.00142 -1.12003 D32 0.99006 -0.00002 -0.00195 0.00008 -0.00186 0.98820 D33 3.12441 -0.00001 -0.00165 0.00006 -0.00159 3.12282 D34 1.41886 -0.00000 -0.00339 -0.00064 -0.00404 1.41482 D35 -0.69568 -0.00001 -0.00343 -0.00065 -0.00408 -0.69975 D36 -2.74119 -0.00001 -0.00356 -0.00068 -0.00424 -2.74543 D37 -2.74418 -0.00001 -0.00360 -0.00066 -0.00426 -2.74843 D38 1.42447 -0.00001 -0.00363 -0.00066 -0.00429 1.42018 D39 -0.62104 -0.00002 -0.00377 -0.00069 -0.00446 -0.62550 D40 -0.65204 -0.00000 -0.00333 -0.00071 -0.00404 -0.65608 D41 -2.76658 -0.00001 -0.00336 -0.00072 -0.00408 -2.77066 D42 1.47110 -0.00002 -0.00350 -0.00075 -0.00425 1.46685 D43 -0.93247 -0.00001 0.00016 0.00039 0.00055 -0.93192 D44 1.15211 -0.00001 0.00020 0.00043 0.00063 1.15274 D45 -3.02648 -0.00001 0.00024 0.00041 0.00065 -3.02584 D46 -3.00407 -0.00000 0.00060 0.00037 0.00097 -3.00310 D47 -0.91949 -0.00000 0.00064 0.00041 0.00105 -0.91844 D48 1.18510 -0.00000 0.00069 0.00038 0.00107 1.18616 D49 1.14760 -0.00000 0.00031 0.00035 0.00066 1.14826 D50 -3.05101 0.00000 0.00036 0.00039 0.00074 -3.05026 D51 -0.94642 -0.00000 0.00040 0.00036 0.00076 -0.94566 Item Value Threshold Converged? Maximum Force 0.000087 0.002500 YES RMS Force 0.000018 0.001667 YES Maximum Displacement 0.012842 0.010000 NO RMS Displacement 0.003219 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.560259 0.000000 3 O 2.639805 4.715843 0.000000 4 O 4.770363 2.969356 5.735761 0.000000 5 O 4.713226 5.892556 2.663460 5.542310 0.000000 6 C 1.426334 2.436204 2.351540 3.744169 3.776166 7 C 2.380432 1.416489 3.772974 2.393518 4.545900 8 C 2.384491 3.762938 1.429611 4.393911 2.348923 9 C 3.700112 2.368316 4.607491 1.421326 4.811211 10 C 3.795911 4.627412 2.404963 4.262610 1.431164 11 H 0.972960 3.529459 2.074675 5.573653 4.506590 12 H 3.563944 5.552976 0.972878 6.267738 2.128247 13 H 1.968597 0.973209 4.438435 3.873787 5.976991 14 H 5.563709 6.579881 3.493324 5.872721 0.968272 15 H 5.536743 3.627608 6.473554 0.968099 6.198316 16 H 2.074098 2.913299 2.616582 4.016839 4.060500 17 H 2.857456 2.075017 3.962772 2.459629 4.348923 18 H 2.630627 3.869966 2.078003 4.526255 2.618870 19 H 4.088826 4.861130 2.710718 4.436217 2.093530 20 H 4.221143 4.457967 3.362701 3.490406 2.091815 21 H 3.919483 2.428617 5.079029 2.097653 5.604017 22 H 4.010496 3.304233 4.243416 2.082811 4.053691 6 7 8 9 10 6 C 0.000000 7 C 1.547960 0.000000 8 C 1.534745 2.595793 0.000000 9 C 2.554223 1.526512 3.398668 0.000000 10 C 2.608514 3.256770 1.525297 3.409389 0.000000 11 H 1.935249 3.208602 2.366338 4.442790 3.823001 12 H 3.191881 4.498356 1.934588 5.228809 2.422678 13 H 2.398502 1.924064 3.699320 3.179304 4.829027 14 H 4.516744 5.195045 3.199347 5.211095 1.967199 15 H 4.477648 3.204907 5.178280 1.952235 4.905129 16 H 1.103207 2.188737 2.160170 2.634125 2.836555 17 H 2.170948 1.104045 2.644408 2.141814 3.243657 18 H 2.147622 2.782791 1.101897 3.806250 2.143417 19 H 2.821411 3.566428 2.163235 3.407905 1.100211 20 H 2.949954 3.042208 2.175046 2.951286 1.098260 21 H 2.940877 2.127261 4.065220 1.098878 4.173412 22 H 2.646248 2.177044 3.085178 1.102120 2.665296 11 12 13 14 15 11 H 0.000000 12 H 2.981114 0.000000 13 H 2.921060 5.315716 0.000000 14 H 5.378947 2.923088 6.755322 0.000000 15 H 6.339204 7.003213 4.580638 6.421633 0.000000 16 H 2.395730 3.454822 2.988254 4.656482 4.563606 17 H 3.599613 4.537280 2.442265 5.028733 3.410752 18 H 2.675238 2.370118 3.730277 3.538408 5.412457 19 H 4.097912 2.815684 5.126257 2.287933 4.911904 20 H 4.461337 3.428386 4.830298 2.415207 4.131294 21 H 4.678762 5.794350 3.250421 5.981716 2.233688 22 H 4.566823 4.727744 3.983401 4.318776 2.461646 16 17 18 19 20 16 H 0.000000 17 H 3.052101 0.000000 18 H 3.058388 2.407343 0.000000 19 H 2.603859 3.849918 3.059725 0.000000 20 H 3.298699 2.829234 2.452286 1.789457 0.000000 21 H 2.687881 3.009734 4.613165 3.942970 3.884072 22 H 2.545119 2.652961 3.663737 2.493865 2.229850 21 22 21 H 0.000000 22 H 1.777237 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.056551 2.209995 -0.048425 2 8 0 -2.384654 1.162079 -0.240086 3 8 0 2.302380 1.069240 0.272031 4 8 0 -2.636083 -1.796415 -0.274375 5 8 0 2.895049 -1.452368 -0.347852 6 6 0 -0.036689 0.832106 0.319618 7 6 0 -1.334172 0.211944 -0.253200 8 6 0 1.261495 0.231872 -0.237048 9 6 0 -1.808169 -0.992783 0.555625 10 6 0 1.567330 -1.216317 0.131390 11 1 0 0.848273 2.538263 0.093652 12 1 0 3.135757 0.627545 0.033535 13 1 0 -1.971773 2.015465 -0.460078 14 1 0 3.208422 -2.294565 0.012774 15 1 0 -3.206809 -2.330040 0.297230 16 1 0 -0.026779 0.744829 1.419322 17 1 0 -1.139419 -0.127000 -1.285723 18 1 0 1.227597 0.308936 -1.335723 19 1 0 1.515250 -1.344107 1.222913 20 1 0 0.852064 -1.901672 -0.342802 21 1 0 -2.352104 -0.603318 1.427396 22 1 0 -0.950379 -1.575519 0.928833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7114990 0.8423520 0.5938596 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.4820611391 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) SCF Done: E(RB+HF-LYP) = -573.807293926 A.U. after 7 cycles Convg = 0.8874D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000023946 RMS 0.000007636 Step number 18 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 1.70D-02 DXMaxT set to 5.36D-01 Eigenvalues --- 0.00076 0.00172 0.00343 0.00415 0.00647 Eigenvalues --- 0.01043 0.01180 0.01317 0.01383 0.03996 Eigenvalues --- 0.04226 0.04788 0.05034 0.05122 0.05316 Eigenvalues --- 0.05582 0.05877 0.06086 0.06428 0.07443 Eigenvalues --- 0.08282 0.08743 0.11077 0.11830 0.13151 Eigenvalues --- 0.13699 0.15663 0.16044 0.16052 0.16339 Eigenvalues --- 0.16661 0.17556 0.17834 0.19417 0.19531 Eigenvalues --- 0.22318 0.22575 0.23321 0.27945 0.29080 Eigenvalues --- 0.29764 0.30908 0.34330 0.34406 0.34464 Eigenvalues --- 0.34600 0.34709 0.35072 0.35394 0.37080 Eigenvalues --- 0.40452 0.41386 0.42006 0.43003 0.43655 Eigenvalues --- 0.50980 0.51077 0.51406 0.51461 0.51627 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.481 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.44796 -0.20203 -0.32285 0.01032 0.15402 DIIS coeff's: -0.07722 -0.03163 0.01324 0.01083 -0.00322 DIIS coeff's: 0.00058 Cosine: 0.980 > 0.500 Length: 1.074 GDIIS step was calculated using 11 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00180944 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69538 -0.00001 -0.00005 0.00001 -0.00003 2.69535 R2 1.83863 0.00000 -0.00001 0.00001 0.00001 1.83863 R3 2.67678 -0.00000 -0.00001 -0.00000 -0.00001 2.67677 R4 1.83910 0.00001 -0.00000 0.00002 0.00002 1.83912 R5 2.70157 -0.00002 -0.00019 0.00005 -0.00014 2.70143 R6 1.83847 0.00000 -0.00000 0.00002 0.00002 1.83849 R7 2.68592 -0.00001 0.00003 -0.00004 -0.00002 2.68590 R8 1.82944 0.00000 -0.00003 0.00002 -0.00001 1.82943 R9 2.70451 0.00000 0.00003 -0.00001 0.00002 2.70453 R10 1.82977 0.00000 0.00000 0.00001 0.00001 1.82978 R11 2.92522 0.00001 0.00007 0.00001 0.00008 2.92530 R12 2.90025 -0.00000 0.00016 -0.00006 0.00009 2.90034 R13 2.08476 0.00000 0.00000 0.00001 0.00002 2.08478 R14 2.88469 -0.00001 -0.00013 0.00001 -0.00012 2.88457 R15 2.08634 -0.00000 0.00001 0.00001 0.00002 2.08636 R16 2.88239 0.00002 0.00001 0.00007 0.00008 2.88247 R17 2.08228 0.00000 0.00003 -0.00001 0.00001 2.08229 R18 2.07658 -0.00000 0.00000 -0.00001 -0.00000 2.07658 R19 2.08270 -0.00000 -0.00002 0.00001 -0.00001 2.08270 R20 2.07910 -0.00000 -0.00001 0.00000 -0.00000 2.07909 R21 2.07541 -0.00001 -0.00000 -0.00003 -0.00003 2.07538 A1 1.84970 0.00000 0.00005 0.00001 0.00006 1.84976 A2 1.84571 0.00001 -0.00004 0.00010 0.00006 1.84577 A3 1.84467 -0.00001 0.00010 -0.00006 0.00004 1.84471 A4 1.88627 -0.00000 0.00003 -0.00003 0.00001 1.88627 A5 1.89546 -0.00000 0.00003 -0.00003 -0.00001 1.89546 A6 1.85445 -0.00002 -0.00019 0.00001 -0.00018 1.85427 A7 1.87130 0.00001 -0.00001 0.00001 0.00000 1.87130 A8 1.91109 0.00000 0.00003 -0.00004 -0.00000 1.91109 A9 2.00214 0.00002 0.00025 -0.00001 0.00025 2.00238 A10 1.92272 -0.00000 -0.00002 0.00002 -0.00000 1.92272 A11 1.89971 -0.00001 -0.00007 -0.00000 -0.00007 1.89964 A12 1.92778 -0.00002 -0.00010 -0.00001 -0.00012 1.92766 A13 1.86940 0.00002 -0.00010 0.00005 -0.00005 1.86935 A14 1.92347 -0.00000 0.00002 -0.00004 -0.00002 1.92345 A15 1.96100 0.00001 0.00021 -0.00006 0.00016 1.96116 A16 1.89781 0.00001 -0.00011 0.00009 -0.00001 1.89779 A17 1.88390 -0.00001 0.00009 -0.00004 0.00004 1.88395 A18 1.83136 -0.00000 -0.00006 0.00002 -0.00004 1.83132 A19 1.90087 0.00000 -0.00005 0.00004 -0.00001 1.90086 A20 1.91398 -0.00000 0.00009 -0.00004 0.00005 1.91403 A21 2.04128 -0.00001 -0.00010 -0.00009 -0.00020 2.04108 A22 1.88418 0.00001 0.00009 0.00002 0.00011 1.88429 A23 1.88958 0.00000 0.00004 0.00006 0.00010 1.88968 A24 1.89408 -0.00001 0.00003 -0.00005 -0.00002 1.89406 A25 1.95556 -0.00000 -0.00003 -0.00004 -0.00006 1.95550 A26 1.93066 -0.00000 -0.00013 0.00003 -0.00010 1.93056 A27 1.86956 0.00000 0.00010 -0.00002 0.00008 1.86964 A28 1.93375 0.00000 0.00002 0.00002 0.00004 1.93379 A29 1.87970 0.00000 0.00002 0.00005 0.00007 1.87976 A30 1.83561 0.00001 -0.00003 0.00012 0.00009 1.83570 A31 1.93582 -0.00001 -0.00005 0.00000 -0.00005 1.93577 A32 1.93552 -0.00001 -0.00002 -0.00009 -0.00011 1.93541 A33 1.91817 -0.00000 0.00008 -0.00006 0.00002 1.91819 A34 1.93650 0.00001 0.00005 -0.00000 0.00005 1.93655 A35 1.90186 0.00000 -0.00003 0.00003 -0.00000 1.90186 D1 -2.88044 -0.00001 0.00002 -0.00000 0.00002 -2.88043 D2 -0.73176 0.00001 0.00021 0.00000 0.00021 -0.73155 D3 1.32659 -0.00000 0.00014 -0.00001 0.00013 1.32672 D4 0.64957 -0.00001 0.00011 -0.00031 -0.00019 0.64938 D5 2.79029 0.00000 0.00025 -0.00035 -0.00010 2.79019 D6 -1.44781 -0.00001 0.00030 -0.00039 -0.00009 -1.44790 D7 3.00348 -0.00001 -0.00105 -0.00025 -0.00130 3.00217 D8 0.80499 0.00000 -0.00086 -0.00017 -0.00103 0.80396 D9 -1.25990 -0.00000 -0.00093 -0.00025 -0.00117 -1.26108 D10 -2.74763 -0.00000 0.00167 0.00024 0.00191 -2.74572 D11 -0.68689 -0.00000 0.00179 0.00017 0.00196 -0.68493 D12 1.41074 0.00000 0.00171 0.00023 0.00194 1.41267 D13 2.94551 -0.00001 0.00054 -0.00022 0.00032 2.94583 D14 0.87265 -0.00001 0.00049 -0.00022 0.00027 0.87292 D15 -1.24310 0.00000 0.00057 -0.00020 0.00038 -1.24273 D16 -0.57733 0.00002 -0.00056 0.00045 -0.00011 -0.57744 D17 -2.66354 0.00000 -0.00050 0.00043 -0.00007 -2.66361 D18 1.53539 0.00000 -0.00067 0.00046 -0.00021 1.53518 D19 -2.64147 0.00001 -0.00057 0.00043 -0.00013 -2.64161 D20 1.55550 -0.00001 -0.00051 0.00042 -0.00009 1.55540 D21 -0.52876 -0.00001 -0.00067 0.00044 -0.00024 -0.52899 D22 1.49117 0.00000 -0.00064 0.00042 -0.00022 1.49095 D23 -0.59505 -0.00001 -0.00059 0.00041 -0.00018 -0.59523 D24 -2.67930 -0.00001 -0.00075 0.00043 -0.00032 -2.67962 D25 0.94572 -0.00000 -0.00074 -0.00016 -0.00090 0.94482 D26 3.05394 -0.00000 -0.00091 -0.00016 -0.00107 3.05287 D27 -1.09462 0.00000 -0.00086 -0.00013 -0.00098 -1.09560 D28 3.00033 -0.00001 -0.00083 -0.00014 -0.00098 2.99936 D29 -1.17463 -0.00001 -0.00101 -0.00014 -0.00115 -1.17578 D30 0.96000 -0.00001 -0.00095 -0.00011 -0.00106 0.95893 D31 -1.12003 -0.00000 -0.00073 -0.00012 -0.00086 -1.12089 D32 0.98820 -0.00000 -0.00091 -0.00012 -0.00103 0.98716 D33 3.12282 0.00000 -0.00086 -0.00009 -0.00095 3.12188 D34 1.41482 -0.00000 -0.00200 -0.00092 -0.00293 1.41190 D35 -0.69975 0.00000 -0.00205 -0.00084 -0.00289 -0.70264 D36 -2.74543 -0.00001 -0.00213 -0.00090 -0.00304 -2.74847 D37 -2.74843 -0.00001 -0.00207 -0.00094 -0.00301 -2.75144 D38 1.42018 -0.00001 -0.00211 -0.00086 -0.00298 1.41720 D39 -0.62550 -0.00001 -0.00220 -0.00092 -0.00312 -0.62862 D40 -0.65608 -0.00000 -0.00202 -0.00088 -0.00290 -0.65899 D41 -2.77066 0.00000 -0.00206 -0.00081 -0.00287 -2.77352 D42 1.46685 -0.00001 -0.00215 -0.00087 -0.00301 1.46384 D43 -0.93192 -0.00000 0.00050 -0.00001 0.00049 -0.93142 D44 1.15274 -0.00000 0.00046 0.00003 0.00050 1.15324 D45 -3.02584 -0.00000 0.00051 0.00003 0.00054 -3.02530 D46 -3.00310 0.00000 0.00069 0.00001 0.00069 -3.00241 D47 -0.91844 0.00000 0.00065 0.00005 0.00070 -0.91775 D48 1.18616 0.00001 0.00070 0.00004 0.00074 1.18691 D49 1.14826 -0.00000 0.00060 -0.00000 0.00060 1.14887 D50 -3.05026 -0.00000 0.00057 0.00004 0.00060 -3.04966 D51 -0.94566 0.00000 0.00061 0.00003 0.00065 -0.94501 Item Value Threshold Converged? Maximum Force 0.000024 0.002500 YES RMS Force 0.000008 0.001667 YES Maximum Displacement 0.009231 0.010000 YES RMS Displacement 0.001809 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4263 -DE/DX = 0.0 ! ! R2 R(1,11) 0.973 -DE/DX = 0.0 ! ! R3 R(2,7) 1.4165 -DE/DX = 0.0 ! ! R4 R(2,13) 0.9732 -DE/DX = 0.0 ! ! R5 R(3,8) 1.4296 -DE/DX = 0.0 ! ! R6 R(3,12) 0.9729 -DE/DX = 0.0 ! ! R7 R(4,9) 1.4213 -DE/DX = 0.0 ! ! R8 R(4,15) 0.9681 -DE/DX = 0.0 ! ! R9 R(5,10) 1.4312 -DE/DX = 0.0 ! ! R10 R(5,14) 0.9683 -DE/DX = 0.0 ! ! R11 R(6,7) 1.548 -DE/DX = 0.0 ! ! R12 R(6,8) 1.5347 -DE/DX = 0.0 ! ! R13 R(6,16) 1.1032 -DE/DX = 0.0 ! ! R14 R(7,9) 1.5265 -DE/DX = 0.0 ! ! R15 R(7,17) 1.104 -DE/DX = 0.0 ! ! R16 R(8,10) 1.5253 -DE/DX = 0.0 ! ! R17 R(8,18) 1.1019 -DE/DX = 0.0 ! ! R18 R(9,21) 1.0989 -DE/DX = 0.0 ! ! R19 R(9,22) 1.1021 -DE/DX = 0.0 ! ! R20 R(10,19) 1.1002 -DE/DX = 0.0 ! ! R21 R(10,20) 1.0983 -DE/DX = 0.0 ! ! A1 A(6,1,11) 105.98 -DE/DX = 0.0 ! ! A2 A(7,2,13) 105.7513 -DE/DX = 0.0 ! ! A3 A(8,3,12) 105.6921 -DE/DX = 0.0 ! ! A4 A(9,4,15) 108.0752 -DE/DX = 0.0 ! ! A5 A(10,5,14) 108.602 -DE/DX = 0.0 ! ! A6 A(1,6,7) 106.2523 -DE/DX = 0.0 ! ! A7 A(1,6,8) 107.2176 -DE/DX = 0.0 ! ! A8 A(1,6,16) 109.4975 -DE/DX = 0.0 ! ! A9 A(7,6,8) 114.7139 -DE/DX = 0.0 ! ! A10 A(7,6,16) 110.1639 -DE/DX = 0.0 ! ! A11 A(8,6,16) 108.8456 -DE/DX = 0.0 ! ! A12 A(2,7,6) 110.4538 -DE/DX = 0.0 ! ! A13 A(2,7,9) 107.1089 -DE/DX = 0.0 ! ! A14 A(2,7,17) 110.2065 -DE/DX = 0.0 ! ! A15 A(6,7,9) 112.3569 -DE/DX = 0.0 ! ! A16 A(6,7,17) 108.7363 -DE/DX = 0.0 ! ! A17 A(9,7,17) 107.9396 -DE/DX = 0.0 ! ! A18 A(3,8,6) 104.9293 -DE/DX = 0.0 ! ! A19 A(3,8,10) 108.9121 -DE/DX = 0.0 ! ! A20 A(3,8,18) 109.6631 -DE/DX = 0.0 ! ! A21 A(6,8,10) 116.9566 -DE/DX = 0.0 ! ! A22 A(6,8,18) 107.9553 -DE/DX = 0.0 ! ! A23 A(10,8,18) 108.2652 -DE/DX = 0.0 ! ! A24 A(4,9,7) 108.5227 -DE/DX = 0.0 ! ! A25 A(4,9,21) 112.0451 -DE/DX = 0.0 ! ! A26 A(4,9,22) 110.6189 -DE/DX = 0.0 ! ! A27 A(7,9,21) 107.1178 -DE/DX = 0.0 ! ! A28 A(7,9,22) 110.7955 -DE/DX = 0.0 ! ! A29 A(21,9,22) 107.6986 -DE/DX = 0.0 ! ! A30 A(5,10,8) 105.1726 -DE/DX = 0.0 ! ! A31 A(5,10,19) 110.9145 -DE/DX = 0.0 ! ! A32 A(5,10,20) 110.897 -DE/DX = 0.0 ! ! A33 A(8,10,19) 109.9031 -DE/DX = 0.0 ! ! A34 A(8,10,20) 110.9535 -DE/DX = 0.0 ! ! A35 A(19,10,20) 108.9683 -DE/DX = 0.0 ! ! D1 D(11,1,6,7) -165.0373 -DE/DX = 0.0 ! ! D2 D(11,1,6,8) -41.9265 -DE/DX = 0.0 ! ! D3 D(11,1,6,16) 76.0083 -DE/DX = 0.0 ! ! D4 D(13,2,7,6) 37.2177 -DE/DX = 0.0 ! ! D5 D(13,2,7,9) 159.872 -DE/DX = 0.0 ! ! D6 D(13,2,7,17) -82.9534 -DE/DX = 0.0 ! ! D7 D(12,3,8,6) 172.0864 -DE/DX = 0.0 ! ! D8 D(12,3,8,10) 46.1227 -DE/DX = 0.0 ! ! D9 D(12,3,8,18) -72.1872 -DE/DX = 0.0 ! ! D10 D(15,4,9,7) -157.4275 -DE/DX = 0.0 ! ! D11 D(15,4,9,21) -39.3561 -DE/DX = 0.0 ! ! D12 D(15,4,9,22) 80.8292 -DE/DX = 0.0 ! ! D13 D(14,5,10,8) 168.7653 -DE/DX = 0.0 ! ! D14 D(14,5,10,19) 49.999 -DE/DX = 0.0 ! ! D15 D(14,5,10,20) -71.2246 -DE/DX = 0.0 ! ! D16 D(1,6,7,2) -33.0784 -DE/DX = 0.0 ! ! D17 D(1,6,7,9) -152.6099 -DE/DX = 0.0 ! ! D18 D(1,6,7,17) 87.9713 -DE/DX = 0.0 ! ! D19 D(8,6,7,2) -151.3452 -DE/DX = 0.0 ! ! D20 D(8,6,7,9) 89.1233 -DE/DX = 0.0 ! ! D21 D(8,6,7,17) -30.2955 -DE/DX = 0.0 ! ! D22 D(16,6,7,2) 85.4378 -DE/DX = 0.0 ! ! D23 D(16,6,7,9) -34.0937 -DE/DX = 0.0 ! ! D24 D(16,6,7,17) -153.5125 -DE/DX = 0.0 ! ! D25 D(1,6,8,3) 54.1856 -DE/DX = 0.0 ! ! D26 D(1,6,8,10) 174.9779 -DE/DX = 0.0 ! ! D27 D(1,6,8,18) -62.717 -DE/DX = 0.0 ! ! D28 D(7,6,8,3) 171.9064 -DE/DX = 0.0 ! ! D29 D(7,6,8,10) -67.3013 -DE/DX = 0.0 ! ! D30 D(7,6,8,18) 55.0038 -DE/DX = 0.0 ! ! D31 D(16,6,8,3) -64.1728 -DE/DX = 0.0 ! ! D32 D(16,6,8,10) 56.6195 -DE/DX = 0.0 ! ! D33 D(16,6,8,18) 178.9246 -DE/DX = 0.0 ! ! D34 D(2,7,9,4) 81.0634 -DE/DX = 0.0 ! ! D35 D(2,7,9,21) -40.0929 -DE/DX = 0.0 ! ! D36 D(2,7,9,22) -157.3015 -DE/DX = 0.0 ! ! D37 D(6,7,9,4) -157.4735 -DE/DX = 0.0 ! ! D38 D(6,7,9,21) 81.3703 -DE/DX = 0.0 ! ! D39 D(6,7,9,22) -35.8383 -DE/DX = 0.0 ! ! D40 D(17,7,9,4) -37.5908 -DE/DX = 0.0 ! ! D41 D(17,7,9,21) -158.747 -DE/DX = 0.0 ! ! D42 D(17,7,9,22) 84.0444 -DE/DX = 0.0 ! ! D43 D(3,8,10,5) -53.3949 -DE/DX = 0.0 ! ! D44 D(3,8,10,19) 66.0473 -DE/DX = 0.0 ! ! D45 D(3,8,10,20) -173.3676 -DE/DX = 0.0 ! ! D46 D(6,8,10,5) -172.0651 -DE/DX = 0.0 ! ! D47 D(6,8,10,19) -52.6228 -DE/DX = 0.0 ! ! D48 D(6,8,10,20) 67.9622 -DE/DX = 0.0 ! ! D49 D(18,8,10,5) 65.7906 -DE/DX = 0.0 ! ! D50 D(18,8,10,19) -174.7671 -DE/DX = 0.0 ! ! D51 D(18,8,10,20) -54.1821 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.560259 0.000000 3 O 2.639805 4.715843 0.000000 4 O 4.770363 2.969356 5.735761 0.000000 5 O 4.713226 5.892556 2.663460 5.542310 0.000000 6 C 1.426334 2.436204 2.351540 3.744169 3.776166 7 C 2.380432 1.416489 3.772974 2.393518 4.545900 8 C 2.384491 3.762938 1.429611 4.393911 2.348923 9 C 3.700112 2.368316 4.607491 1.421326 4.811211 10 C 3.795911 4.627412 2.404963 4.262610 1.431164 11 H 0.972960 3.529459 2.074675 5.573653 4.506590 12 H 3.563944 5.552976 0.972878 6.267738 2.128247 13 H 1.968597 0.973209 4.438435 3.873787 5.976991 14 H 5.563709 6.579881 3.493324 5.872721 0.968272 15 H 5.536743 3.627608 6.473554 0.968099 6.198316 16 H 2.074098 2.913299 2.616582 4.016839 4.060500 17 H 2.857456 2.075017 3.962772 2.459629 4.348923 18 H 2.630627 3.869966 2.078003 4.526255 2.618870 19 H 4.088826 4.861130 2.710718 4.436217 2.093530 20 H 4.221143 4.457967 3.362701 3.490406 2.091815 21 H 3.919483 2.428617 5.079029 2.097653 5.604017 22 H 4.010496 3.304233 4.243416 2.082811 4.053691 6 7 8 9 10 6 C 0.000000 7 C 1.547960 0.000000 8 C 1.534745 2.595793 0.000000 9 C 2.554223 1.526512 3.398668 0.000000 10 C 2.608514 3.256770 1.525297 3.409389 0.000000 11 H 1.935249 3.208602 2.366338 4.442790 3.823001 12 H 3.191881 4.498356 1.934588 5.228809 2.422678 13 H 2.398502 1.924064 3.699320 3.179304 4.829027 14 H 4.516744 5.195045 3.199347 5.211095 1.967199 15 H 4.477648 3.204907 5.178280 1.952235 4.905129 16 H 1.103207 2.188737 2.160170 2.634125 2.836555 17 H 2.170948 1.104045 2.644408 2.141814 3.243657 18 H 2.147622 2.782791 1.101897 3.806250 2.143417 19 H 2.821411 3.566428 2.163235 3.407905 1.100211 20 H 2.949954 3.042208 2.175046 2.951286 1.098260 21 H 2.940877 2.127261 4.065220 1.098878 4.173412 22 H 2.646248 2.177044 3.085178 1.102120 2.665296 11 12 13 14 15 11 H 0.000000 12 H 2.981114 0.000000 13 H 2.921060 5.315716 0.000000 14 H 5.378947 2.923088 6.755322 0.000000 15 H 6.339204 7.003213 4.580638 6.421633 0.000000 16 H 2.395730 3.454822 2.988254 4.656482 4.563606 17 H 3.599613 4.537280 2.442265 5.028733 3.410752 18 H 2.675238 2.370118 3.730277 3.538408 5.412457 19 H 4.097912 2.815684 5.126257 2.287933 4.911904 20 H 4.461337 3.428386 4.830298 2.415207 4.131294 21 H 4.678762 5.794350 3.250421 5.981716 2.233688 22 H 4.566823 4.727744 3.983401 4.318776 2.461646 16 17 18 19 20 16 H 0.000000 17 H 3.052101 0.000000 18 H 3.058388 2.407343 0.000000 19 H 2.603859 3.849918 3.059725 0.000000 20 H 3.298699 2.829234 2.452286 1.789457 0.000000 21 H 2.687881 3.009734 4.613165 3.942970 3.884072 22 H 2.545119 2.652961 3.663737 2.493865 2.229850 21 22 21 H 0.000000 22 H 1.777237 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.056551 2.209995 -0.048425 2 8 0 -2.384654 1.162079 -0.240086 3 8 0 2.302380 1.069240 0.272031 4 8 0 -2.636083 -1.796415 -0.274375 5 8 0 2.895049 -1.452368 -0.347852 6 6 0 -0.036689 0.832106 0.319618 7 6 0 -1.334172 0.211944 -0.253200 8 6 0 1.261495 0.231872 -0.237048 9 6 0 -1.808169 -0.992783 0.555625 10 6 0 1.567330 -1.216317 0.131390 11 1 0 0.848273 2.538263 0.093652 12 1 0 3.135757 0.627545 0.033535 13 1 0 -1.971773 2.015465 -0.460078 14 1 0 3.208422 -2.294565 0.012774 15 1 0 -3.206809 -2.330040 0.297230 16 1 0 -0.026779 0.744829 1.419322 17 1 0 -1.139419 -0.127000 -1.285723 18 1 0 1.227597 0.308936 -1.335723 19 1 0 1.515250 -1.344107 1.222913 20 1 0 0.852064 -1.901672 -0.342802 21 1 0 -2.352104 -0.603318 1.427396 22 1 0 -0.950379 -1.575519 0.928833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7114990 0.8423520 0.5938596 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16983 -19.15394 -19.14848 -19.14138 -19.12381 Alpha occ. eigenvalues -- -10.24823 -10.24432 -10.24045 -10.23049 -10.22999 Alpha occ. eigenvalues -- -1.05246 -1.03533 -1.01847 -1.01031 -0.99017 Alpha occ. eigenvalues -- -0.78440 -0.73267 -0.67770 -0.61502 -0.58438 Alpha occ. eigenvalues -- -0.55086 -0.52943 -0.51461 -0.49629 -0.48475 Alpha occ. eigenvalues -- -0.48029 -0.44505 -0.42447 -0.41819 -0.39961 Alpha occ. eigenvalues -- -0.39376 -0.37010 -0.35676 -0.34597 -0.33998 Alpha occ. eigenvalues -- -0.31301 -0.29456 -0.28571 -0.27479 -0.26786 Alpha occ. eigenvalues -- -0.24636 Alpha virt. eigenvalues -- 0.04586 0.07399 0.08293 0.09618 0.10889 Alpha virt. eigenvalues -- 0.12877 0.14231 0.14796 0.15618 0.16291 Alpha virt. eigenvalues -- 0.17523 0.18193 0.19710 0.20551 0.22686 Alpha virt. eigenvalues -- 0.24091 0.25003 0.26748 0.27006 0.32467 Alpha virt. eigenvalues -- 0.33529 0.52799 0.54057 0.55882 0.56697 Alpha virt. eigenvalues -- 0.57261 0.59567 0.62306 0.63708 0.65153 Alpha virt. eigenvalues -- 0.68540 0.70039 0.71134 0.71706 0.76318 Alpha virt. eigenvalues -- 0.79013 0.80196 0.80507 0.81730 0.82641 Alpha virt. eigenvalues -- 0.83465 0.84514 0.86450 0.86915 0.89717 Alpha virt. eigenvalues -- 0.92033 0.92435 0.92939 0.94328 0.96921 Alpha virt. eigenvalues -- 0.97995 1.00001 1.00637 1.01899 1.04799 Alpha virt. eigenvalues -- 1.05786 1.07574 1.08833 1.12216 1.13575 Alpha virt. eigenvalues -- 1.21996 1.23452 1.24978 1.27098 1.30375 Alpha virt. eigenvalues -- 1.33881 1.36347 1.38158 1.39726 1.42781 Alpha virt. eigenvalues -- 1.49514 1.52149 1.56585 1.58332 1.64487 Alpha virt. eigenvalues -- 1.66404 1.67311 1.69695 1.70996 1.74605 Alpha virt. eigenvalues -- 1.77940 1.80923 1.81720 1.84224 1.86601 Alpha virt. eigenvalues -- 1.88371 1.89036 1.89677 1.95148 1.96509 Alpha virt. eigenvalues -- 1.99756 2.02102 2.05059 2.08539 2.08787 Alpha virt. eigenvalues -- 2.10970 2.11787 2.13840 2.16674 2.18383 Alpha virt. eigenvalues -- 2.23110 2.26379 2.30226 2.33652 2.35804 Alpha virt. eigenvalues -- 2.41516 2.42887 2.46320 2.49034 2.51798 Alpha virt. eigenvalues -- 2.52806 2.55315 2.57580 2.58756 2.63118 Alpha virt. eigenvalues -- 2.67468 2.70626 2.78294 2.88248 2.90389 Alpha virt. eigenvalues -- 2.93438 2.95180 3.00600 3.72748 3.79052 Alpha virt. eigenvalues -- 3.81784 3.84245 3.95403 4.23543 4.27618 Alpha virt. eigenvalues -- 4.39758 4.58318 4.61500 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.674615 2 O -0.645604 3 O -0.668585 4 O -0.616116 5 O -0.638832 6 C 0.122436 7 C 0.138597 8 C 0.112983 9 C -0.050517 10 C -0.063645 11 H 0.424141 12 H 0.417905 13 H 0.417442 14 H 0.405604 15 H 0.394061 16 H 0.120493 17 H 0.128517 18 H 0.138025 19 H 0.132771 20 H 0.150760 21 H 0.142612 22 H 0.111569 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.250474 2 O -0.228162 3 O -0.250681 4 O -0.222055 5 O -0.233228 6 C 0.242928 7 C 0.267113 8 C 0.251008 9 C 0.203664 10 C 0.219886 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1844.7528 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7414 Y= -2.9278 Z= 1.9618 Tot= 4.4650 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C5H12O5\MILO\21-Dec-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\adonitol_841607\\0,1\O,-1.0083412392, -1.5870322021,-1.1637005031\O,1.4731653214,-2.0805308255,-0.7718938497 \O,-2.4943762704,0.4305012384,-0.3331415105\O,3.1217922588,-0.10043594 94,0.7040232086\O,-1.5794851764,2.8197174691,0.4075588531\C,-0.4667880 292,-0.7459243339,-0.1469964288\C,1.071346968,-0.8025784783,-0.3116536 643\C,-1.0813675057,0.6477338325,-0.3352773177\C,1.8057396936,-0.54698 57268,1.0019586457\C,-0.7415030351,1.7008648799,0.714455349\H,-1.95452 72868,-1.3668629308,-1.2176302539\H,-2.8967513431,1.3162122051,-0.3230 006816\H,0.7851446624,-2.3637643544,-1.399223354\H,-1.5367110535,3.448 4786037,1.1426642165\H,3.6812614497,-0.2798878995,1.4734431665\H,-0.75 76131874,-1.1326655193,0.8444251122\H,1.3799371436,-0.0238505463,-1.03 08693605\H,-0.7661439478,1.0277323929,-1.3203720029\H,-0.95924291,1.31 12421147,1.7200637506\H,0.3194090671,1.9798982705,0.6617131751\H,1.807 8537328,-1.4931835714,1.5607411954\H,1.2707759696,0.2002323493,1.61035 59463\\Version=IA64L-G03RevC.02\State=1-A\HF=-573.8072939\RMSD=8.874e- 09\RMSF=9.325e-06\Dipole=-0.5592305,1.1131925,1.2385047\PG=C01 [X(C5H1 2O5)]\\@ SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 11 minutes 14.9 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 14:23:38 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-9799.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 12096. 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 21-Dec-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 ------------------------------------------------- --------------- adonitol_841607 --------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,-1.0083412392,-1.5870322021,-1.1637005031 O,0,1.4731653214,-2.0805308255,-0.7718938497 O,0,-2.4943762704,0.4305012384,-0.3331415105 O,0,3.1217922588,-0.1004359494,0.7040232086 O,0,-1.5794851764,2.8197174691,0.4075588531 C,0,-0.4667880292,-0.7459243339,-0.1469964288 C,0,1.071346968,-0.8025784783,-0.3116536643 C,0,-1.0813675057,0.6477338325,-0.3352773177 C,0,1.8057396936,-0.5469857268,1.0019586457 C,0,-0.7415030351,1.7008648799,0.714455349 H,0,-1.9545272868,-1.3668629308,-1.2176302539 H,0,-2.8967513431,1.3162122051,-0.3230006816 H,0,0.7851446624,-2.3637643544,-1.399223354 H,0,-1.5367110535,3.4484786037,1.1426642165 H,0,3.6812614497,-0.2798878995,1.4734431665 H,0,-0.7576131874,-1.1326655193,0.8444251122 H,0,1.3799371436,-0.0238505463,-1.0308693605 H,0,-0.7661439478,1.0277323929,-1.3203720029 H,0,-0.95924291,1.3112421147,1.7200637506 H,0,0.3194090671,1.9798982705,0.6617131751 H,0,1.8078537328,-1.4931835714,1.5607411954 H,0,1.2707759696,0.2002323493,1.6103559463 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 2.560259 0.000000 3 O 2.639805 4.715843 0.000000 4 O 4.770363 2.969356 5.735761 0.000000 5 O 4.713226 5.892556 2.663460 5.542310 0.000000 6 C 1.426334 2.436204 2.351540 3.744169 3.776166 7 C 2.380432 1.416489 3.772974 2.393518 4.545900 8 C 2.384491 3.762938 1.429611 4.393911 2.348923 9 C 3.700112 2.368316 4.607491 1.421326 4.811211 10 C 3.795911 4.627412 2.404963 4.262610 1.431164 11 H 0.972960 3.529459 2.074675 5.573653 4.506590 12 H 3.563944 5.552976 0.972878 6.267738 2.128247 13 H 1.968597 0.973209 4.438435 3.873787 5.976991 14 H 5.563709 6.579881 3.493324 5.872721 0.968272 15 H 5.536743 3.627608 6.473554 0.968099 6.198316 16 H 2.074098 2.913299 2.616582 4.016839 4.060500 17 H 2.857456 2.075017 3.962772 2.459629 4.348923 18 H 2.630627 3.869966 2.078003 4.526255 2.618870 19 H 4.088826 4.861130 2.710718 4.436217 2.093530 20 H 4.221143 4.457967 3.362701 3.490406 2.091815 21 H 3.919483 2.428617 5.079029 2.097653 5.604017 22 H 4.010496 3.304233 4.243416 2.082811 4.053691 6 7 8 9 10 6 C 0.000000 7 C 1.547960 0.000000 8 C 1.534745 2.595793 0.000000 9 C 2.554223 1.526512 3.398668 0.000000 10 C 2.608514 3.256770 1.525297 3.409389 0.000000 11 H 1.935249 3.208602 2.366338 4.442790 3.823001 12 H 3.191881 4.498356 1.934588 5.228809 2.422678 13 H 2.398502 1.924064 3.699320 3.179304 4.829027 14 H 4.516744 5.195045 3.199347 5.211095 1.967199 15 H 4.477648 3.204907 5.178280 1.952235 4.905129 16 H 1.103207 2.188737 2.160170 2.634125 2.836555 17 H 2.170948 1.104045 2.644408 2.141814 3.243657 18 H 2.147622 2.782791 1.101897 3.806250 2.143417 19 H 2.821411 3.566428 2.163235 3.407905 1.100211 20 H 2.949954 3.042208 2.175046 2.951286 1.098260 21 H 2.940877 2.127261 4.065220 1.098878 4.173412 22 H 2.646248 2.177044 3.085178 1.102120 2.665296 11 12 13 14 15 11 H 0.000000 12 H 2.981114 0.000000 13 H 2.921060 5.315716 0.000000 14 H 5.378947 2.923088 6.755322 0.000000 15 H 6.339204 7.003213 4.580638 6.421633 0.000000 16 H 2.395730 3.454822 2.988254 4.656482 4.563606 17 H 3.599613 4.537280 2.442265 5.028733 3.410752 18 H 2.675238 2.370118 3.730277 3.538408 5.412457 19 H 4.097912 2.815684 5.126257 2.287933 4.911904 20 H 4.461337 3.428386 4.830298 2.415207 4.131294 21 H 4.678762 5.794350 3.250421 5.981716 2.233688 22 H 4.566823 4.727744 3.983401 4.318776 2.461646 16 17 18 19 20 16 H 0.000000 17 H 3.052101 0.000000 18 H 3.058388 2.407343 0.000000 19 H 2.603859 3.849918 3.059725 0.000000 20 H 3.298699 2.829234 2.452286 1.789457 0.000000 21 H 2.687881 3.009734 4.613165 3.942970 3.884072 22 H 2.545119 2.652961 3.663737 2.493865 2.229850 21 22 21 H 0.000000 22 H 1.777237 0.000000 Framework group C1[X(C5H12O5)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.056551 2.209995 -0.048425 2 8 0 -2.384654 1.162079 -0.240086 3 8 0 2.302380 1.069240 0.272031 4 8 0 -2.636083 -1.796415 -0.274375 5 8 0 2.895049 -1.452368 -0.347852 6 6 0 -0.036689 0.832106 0.319618 7 6 0 -1.334172 0.211944 -0.253200 8 6 0 1.261495 0.231872 -0.237048 9 6 0 -1.808169 -0.992783 0.555625 10 6 0 1.567330 -1.216317 0.131390 11 1 0 0.848273 2.538263 0.093652 12 1 0 3.135757 0.627545 0.033535 13 1 0 -1.971773 2.015465 -0.460078 14 1 0 3.208422 -2.294565 0.012774 15 1 0 -3.206809 -2.330040 0.297230 16 1 0 -0.026779 0.744829 1.419322 17 1 0 -1.139419 -0.127000 -1.285723 18 1 0 1.227597 0.308936 -1.335723 19 1 0 1.515250 -1.344107 1.222913 20 1 0 0.852064 -1.901672 -0.342802 21 1 0 -2.352104 -0.603318 1.427396 22 1 0 -0.950379 -1.575519 0.928833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7114990 0.8423520 0.5938596 150 basis functions, 222 primitive gaussians, 150 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.4820611391 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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) 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) SCF Done: E(RPBE+HF-PBE) = -570.119017258 A.U. after 10 cycles Convg = 0.9495D-08 -V/T = 2.0078 S**2 = 0.0000 NROrb= 150 NOA= 41 NOB= 41 NVA= 109 NVB= 109 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = 323.4267 Anisotropy = 49.5079 XX= 349.3481 YX= 25.8074 ZX= -3.0677 XY= 3.0701 YY= 314.5651 ZY= -6.0955 XZ= 0.0485 YZ= -37.4962 ZZ= 306.3670 Eigenvalues: 287.1872 326.6610 356.4320 2 O Isotropic = 319.7664 Anisotropy = 49.3331 XX= 311.3100 YX= 20.9047 ZX= -8.9110 XY= 4.9424 YY= 338.8728 ZY= -12.7295 XZ= -38.4258 YZ= -6.6605 ZZ= 309.1164 Eigenvalues: 286.4416 320.2025 352.6551 3 O Isotropic = 319.8115 Anisotropy = 41.6952 XX= 330.4250 YX= -3.1199 ZX= 3.6096 XY= -23.3204 YY= 302.5934 ZY= 0.1121 XZ= 34.5559 YZ= 29.2685 ZZ= 326.4161 Eigenvalues: 285.8732 325.9530 347.6083 4 O Isotropic = 321.3592 Anisotropy = 105.7738 XX= 305.0598 YX= 25.7808 ZX= -30.7641 XY= 43.7001 YY= 336.9130 ZY= -13.5174 XZ= -50.3707 YZ= -45.3699 ZZ= 322.1048 Eigenvalues: 270.4727 301.7298 391.8750 5 O Isotropic = 329.2122 Anisotropy = 83.6171 XX= 299.9827 YX= -15.5644 ZX= 2.4560 XY= -47.1120 YY= 365.8014 ZY= -18.6875 XZ= -2.5556 YZ= -25.1430 ZZ= 321.8524 Eigenvalues: 285.3584 317.3212 384.9569 6 C Isotropic = 141.5593 Anisotropy = 27.4722 XX= 137.4295 YX= -1.1834 ZX= -1.0769 XY= -3.0979 YY= 158.8197 ZY= -8.9217 XZ= 0.6944 YZ= -1.4565 ZZ= 128.4288 Eigenvalues: 127.5374 137.2664 159.8742 7 C Isotropic = 140.3644 Anisotropy = 20.4330 XX= 146.0546 YX= -9.9050 ZX= 0.7144 XY= -6.3029 YY= 145.0180 ZY= 2.3117 XZ= 5.3925 YZ= -3.9943 ZZ= 130.0204 Eigenvalues: 129.4239 137.6828 153.9864 8 C Isotropic = 138.7072 Anisotropy = 25.9902 XX= 153.1491 YX= 7.7186 ZX= 8.2479 XY= 4.6484 YY= 135.7663 ZY= 5.1063 XZ= 0.0957 YZ= 2.2994 ZZ= 127.2063 Eigenvalues: 125.6928 134.3949 156.0340 9 C Isotropic = 142.7052 Anisotropy = 44.1653 XX= 140.1824 YX= 21.0027 ZX= 12.7264 XY= 17.7679 YY= 154.7450 ZY= 6.9806 XZ= 9.1655 YZ= 7.9482 ZZ= 133.1881 Eigenvalues: 123.2847 132.6821 172.1487 10 C Isotropic = 147.1508 Anisotropy = 46.0893 XX= 169.1716 YX= -15.4974 ZX= -16.5703 XY= -7.3448 YY= 139.9709 ZY= 1.6610 XZ= -12.1210 YZ= 5.5356 ZZ= 132.3101 Eigenvalues: 127.3753 136.2002 177.8770 11 H Isotropic = 29.7983 Anisotropy = 19.2381 XX= 39.2715 YX= 5.4941 ZX= 3.6995 XY= 5.4869 YY= 32.3180 ZY= -0.1017 XZ= 2.2716 YZ= 1.1085 ZZ= 17.8053 Eigenvalues: 17.3934 29.3778 42.6237 12 H Isotropic = 29.7070 Anisotropy = 19.7560 XX= 40.9758 YX= -3.7120 ZX= -3.2487 XY= -3.8728 YY= 29.4234 ZY= 3.9331 XZ= -3.8848 YZ= 2.1332 ZZ= 18.7218 Eigenvalues: 17.6378 28.6055 42.8777 13 H Isotropic = 29.7659 Anisotropy = 18.2389 XX= 30.9724 YX= 3.6014 ZX= -0.0491 XY= 3.4177 YY= 39.3946 ZY= -5.5046 XZ= 1.3590 YZ= -6.2772 ZZ= 18.9306 Eigenvalues: 17.1786 30.1938 41.9251 14 H Isotropic = 32.3876 Anisotropy = 21.3863 XX= 31.8959 YX= -8.8282 ZX= 0.5004 XY= -8.1223 YY= 39.8209 ZY= -6.1455 XZ= 0.7430 YZ= -6.0044 ZZ= 25.4459 Eigenvalues: 22.3423 28.1753 46.6451 15 H Isotropic = 32.8535 Anisotropy = 20.9585 XX= 34.0168 YX= 10.0711 ZX= -4.8223 XY= 10.4520 YY= 33.2740 ZY= -5.0003 XZ= -4.8876 YZ= -4.3231 ZZ= 31.2697 Eigenvalues: 23.3771 28.3576 46.8258 16 H Isotropic = 29.1641 Anisotropy = 6.1120 XX= 26.8444 YX= 0.2908 ZX= -0.3324 XY= 1.3463 YY= 28.7272 ZY= -3.2316 XZ= -0.6597 YZ= -1.3905 ZZ= 31.9207 Eigenvalues: 26.5018 27.7518 33.2388 17 H Isotropic = 28.3448 Anisotropy = 5.1023 XX= 29.2514 YX= -1.7389 ZX= -1.2161 XY= -0.7062 YY= 26.7522 ZY= 3.1650 XZ= -0.1579 YZ= 2.8262 ZZ= 29.0309 Eigenvalues: 24.6004 28.6877 31.7464 18 H Isotropic = 28.4228 Anisotropy = 6.1746 XX= 27.8510 YX= 0.4283 ZX= 1.9892 XY= 0.3404 YY= 25.8020 ZY= 1.2577 XZ= 1.7005 YZ= 0.7431 ZZ= 31.6154 Eigenvalues: 25.6313 27.0979 32.5392 19 H Isotropic = 28.7496 Anisotropy = 6.5144 XX= 29.7411 YX= -1.5288 ZX= -3.7179 XY= -1.8598 YY= 26.3127 ZY= -2.7728 XZ= -2.2032 YZ= -2.8070 ZZ= 30.1951 Eigenvalues: 23.4511 29.7052 33.0926 20 H Isotropic = 28.1805 Anisotropy = 7.7218 XX= 33.0079 YX= 1.7845 ZX= 0.2878 XY= 0.3894 YY= 29.2708 ZY= 2.0173 XZ= -0.2878 YZ= 2.0301 ZZ= 22.2627 Eigenvalues: 21.7132 29.4999 33.3283 21 H Isotropic = 28.3862 Anisotropy = 4.8211 XX= 27.1811 YX= 2.0825 ZX= -1.0073 XY= 1.7361 YY= 27.2797 ZY= 1.4025 XZ= -2.7994 YZ= 1.3176 ZZ= 30.6978 Eigenvalues: 24.4596 29.0987 31.6003 22 H Isotropic = 28.8854 Anisotropy = 6.8772 XX= 32.8521 YX= -0.2168 ZX= 2.1642 XY= 1.6004 YY= 29.2025 ZY= -2.0912 XZ= 2.5086 YZ= -2.4234 ZZ= 24.6016 Eigenvalues: 23.0772 30.1088 33.4702 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12876 -19.11273 -19.10822 -19.09643 -19.07896 Alpha occ. eigenvalues -- -10.23618 -10.23189 -10.22808 -10.21717 -10.21637 Alpha occ. eigenvalues -- -1.07997 -1.06175 -1.04323 -1.03454 -1.01308 Alpha occ. eigenvalues -- -0.80899 -0.75443 -0.69697 -0.63105 -0.59760 Alpha occ. eigenvalues -- -0.56162 -0.54108 -0.52381 -0.50713 -0.49383 Alpha occ. eigenvalues -- -0.49083 -0.45592 -0.43269 -0.42534 -0.40759 Alpha occ. eigenvalues -- -0.39923 -0.36574 -0.35199 -0.34142 -0.33105 Alpha occ. eigenvalues -- -0.30650 -0.29097 -0.28179 -0.27002 -0.26147 Alpha occ. eigenvalues -- -0.23988 Alpha virt. eigenvalues -- 0.08302 0.11534 0.11819 0.12866 0.14279 Alpha virt. eigenvalues -- 0.16655 0.17725 0.18303 0.19435 0.20447 Alpha virt. eigenvalues -- 0.20761 0.22313 0.23461 0.24291 0.26071 Alpha virt. eigenvalues -- 0.27434 0.27868 0.29783 0.30782 0.36201 Alpha virt. eigenvalues -- 0.37431 0.67134 0.69092 0.73146 0.74855 Alpha virt. eigenvalues -- 0.75934 0.78335 0.79645 0.81230 0.84201 Alpha virt. eigenvalues -- 0.86136 0.87735 0.88445 0.90442 0.94720 Alpha virt. eigenvalues -- 0.97653 1.00362 1.03032 1.03866 1.05195 Alpha virt. eigenvalues -- 1.05914 1.06649 1.07548 1.09052 1.12207 Alpha virt. eigenvalues -- 1.18291 1.19605 1.25116 1.41703 1.49974 Alpha virt. eigenvalues -- 1.52968 1.56012 1.57712 1.60031 1.61366 Alpha virt. eigenvalues -- 1.61897 1.64054 1.65903 1.67346 1.70860 Alpha virt. eigenvalues -- 1.72723 1.75856 1.79242 1.82529 1.85053 Alpha virt. eigenvalues -- 1.93387 2.00339 2.00947 2.05793 2.07700 Alpha virt. eigenvalues -- 2.08689 2.10494 2.13284 2.15018 2.15657 Alpha virt. eigenvalues -- 2.17572 2.18571 2.20906 2.22635 2.23392 Alpha virt. eigenvalues -- 2.25206 2.26252 2.29630 2.32942 2.37361 Alpha virt. eigenvalues -- 2.41795 2.46696 2.48556 2.52912 2.54851 Alpha virt. eigenvalues -- 2.58680 2.59865 2.61675 2.63700 2.65466 Alpha virt. eigenvalues -- 2.68740 2.70982 2.77982 2.80352 2.83081 Alpha virt. eigenvalues -- 2.83414 2.84586 2.86047 2.88701 3.22549 Alpha virt. eigenvalues -- 3.30845 3.35300 3.39317 3.52020 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.501488 2 O -0.487665 3 O -0.500436 4 O -0.480034 5 O -0.494439 6 C 0.058865 7 C 0.053548 8 C 0.026354 9 C -0.006465 10 C -0.039085 11 H 0.280969 12 H 0.273750 13 H 0.267941 14 H 0.269021 15 H 0.254384 16 H 0.147525 17 H 0.156107 18 H 0.168861 19 H 0.139776 20 H 0.152788 21 H 0.152660 22 H 0.107062 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.220519 2 O -0.219725 3 O -0.226685 4 O -0.225650 5 O -0.225418 6 C 0.206390 7 C 0.209656 8 C 0.195215 9 C 0.253257 10 C 0.253479 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 1843.5171 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9118 Y= -3.0077 Z= 2.0517 Tot= 4.6620 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C5H12O5\MILO\21-Dec-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\adonitol_841607\\0,1\O ,0,-1.0083412392,-1.5870322021,-1.1637005031\O,0,1.4731653214,-2.08053 08255,-0.7718938497\O,0,-2.4943762704,0.4305012384,-0.3331415105\O,0,3 .1217922588,-0.1004359494,0.7040232086\O,0,-1.5794851764,2.8197174691, 0.4075588531\C,0,-0.4667880292,-0.7459243339,-0.1469964288\C,0,1.07134 6968,-0.8025784783,-0.3116536643\C,0,-1.0813675057,0.6477338325,-0.335 2773177\C,0,1.8057396936,-0.5469857268,1.0019586457\C,0,-0.7415030351, 1.7008648799,0.714455349\H,0,-1.9545272868,-1.3668629308,-1.2176302539 \H,0,-2.8967513431,1.3162122051,-0.3230006816\H,0,0.7851446624,-2.3637 643544,-1.399223354\H,0,-1.5367110535,3.4484786037,1.1426642165\H,0,3. 6812614497,-0.2798878995,1.4734431665\H,0,-0.7576131874,-1.1326655193, 0.8444251122\H,0,1.3799371436,-0.0238505463,-1.0308693605\H,0,-0.76614 39478,1.0277323929,-1.3203720029\H,0,-0.95924291,1.3112421147,1.720063 7506\H,0,0.3194090671,1.9798982705,0.6617131751\H,0,1.8078537328,-1.49 31835714,1.5607411954\H,0,1.2707759696,0.2002323493,1.6103559463\\Vers ion=IA64L-G03RevC.02\State=1-A\HF=-570.1190173\RMSD=9.495e-09\Dipole=- 0.6096837,1.1589598,1.2842379\PG=C01 [X(C5H12O5)]\\@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 14:24:45 2006.