Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-11448.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 11449. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 26-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------------ alpha_D_glucuronate_3491 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.2018 -0.8976 0.017 C 0.135 -1.6539 0.2446 C 1.3341 -0.8931 -0.3763 O 1.3499 0.4836 0.0495 C 0.1928 1.2738 -0.3 C -1.0975 0.6276 0.2942 C 0.4478 2.6467 0.1086 O 1.4129 3.2622 -0.3301 O -2.2201 -1.4451 0.8576 O -2.2453 1.2957 -0.2328 O 0.0361 -2.9673 -0.3072 O -0.2691 3.2624 0.8864 O 1.21 -0.9615 -1.7936 H -1.5176 -1.0473 -1.0198 H 0.309 -1.755 1.3197 H 2.273 -1.3881 -0.1107 H 0.0988 1.2906 -1.3916 H -1.0932 0.7738 1.3788 H 1.5608 4.0968 -0.0873 H -2.2376 -2.408 0.6769 H -3.0192 0.877 0.1979 H 0.9024 -3.3953 -0.1435 H 1.2358 -1.917 -2.0116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 estimate D2E/DX2 ! ! R2 R(1,6) 1.5537 estimate D2E/DX2 ! ! R3 R(1,9) 1.4294 estimate D2E/DX2 ! ! R4 R(1,14) 1.0941 estimate D2E/DX2 ! ! R5 R(2,3) 1.5499 estimate D2E/DX2 ! ! R6 R(2,11) 1.428 estimate D2E/DX2 ! ! R7 R(2,15) 1.0938 estimate D2E/DX2 ! ! R8 R(3,4) 1.4411 estimate D2E/DX2 ! ! R9 R(3,13) 1.4244 estimate D2E/DX2 ! ! R10 R(3,16) 1.0941 estimate D2E/DX2 ! ! R11 R(4,5) 1.4441 estimate D2E/DX2 ! ! R12 R(5,6) 1.5606 estimate D2E/DX2 ! ! R13 R(5,7) 1.4549 estimate D2E/DX2 ! ! R14 R(5,17) 1.0958 estimate D2E/DX2 ! ! R15 R(6,10) 1.4288 estimate D2E/DX2 ! ! R16 R(6,18) 1.0944 estimate D2E/DX2 ! ! R17 R(7,8) 1.2259 estimate D2E/DX2 ! ! R18 R(7,12) 1.2239 estimate D2E/DX2 ! ! R19 R(8,19) 0.8817 estimate D2E/DX2 ! ! R20 R(9,20) 0.9799 estimate D2E/DX2 ! ! R21 R(10,21) 0.9797 estimate D2E/DX2 ! ! R22 R(11,22) 0.98 estimate D2E/DX2 ! ! R23 R(13,23) 0.9804 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.2168 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.9112 estimate D2E/DX2 ! ! A3 A(2,1,14) 108.7091 estimate D2E/DX2 ! ! A4 A(6,1,9) 108.5963 estimate D2E/DX2 ! ! A5 A(6,1,14) 108.8297 estimate D2E/DX2 ! ! A6 A(9,1,14) 107.4116 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.6091 estimate D2E/DX2 ! ! A8 A(1,2,11) 109.3734 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.0304 estimate D2E/DX2 ! ! A10 A(3,2,11) 110.5027 estimate D2E/DX2 ! ! A11 A(3,2,15) 108.4251 estimate D2E/DX2 ! ! A12 A(11,2,15) 107.8071 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.0415 estimate D2E/DX2 ! ! A14 A(2,3,13) 107.9171 estimate D2E/DX2 ! ! A15 A(2,3,16) 110.1561 estimate D2E/DX2 ! ! A16 A(4,3,13) 109.9272 estimate D2E/DX2 ! ! A17 A(4,3,16) 110.5521 estimate D2E/DX2 ! ! A18 A(13,3,16) 107.1328 estimate D2E/DX2 ! ! A19 A(3,4,5) 116.2592 estimate D2E/DX2 ! ! A20 A(4,5,6) 110.1054 estimate D2E/DX2 ! ! A21 A(4,5,7) 107.9349 estimate D2E/DX2 ! ! A22 A(4,5,17) 108.5554 estimate D2E/DX2 ! ! A23 A(6,5,7) 115.3851 estimate D2E/DX2 ! ! A24 A(6,5,17) 108.344 estimate D2E/DX2 ! ! A25 A(7,5,17) 106.2803 estimate D2E/DX2 ! ! A26 A(1,6,5) 113.2065 estimate D2E/DX2 ! ! A27 A(1,6,10) 109.8331 estimate D2E/DX2 ! ! A28 A(1,6,18) 107.9517 estimate D2E/DX2 ! ! A29 A(5,6,10) 109.2766 estimate D2E/DX2 ! ! A30 A(5,6,18) 108.5885 estimate D2E/DX2 ! ! A31 A(10,6,18) 107.8315 estimate D2E/DX2 ! ! A32 A(5,7,8) 120.7484 estimate D2E/DX2 ! ! A33 A(5,7,12) 123.4012 estimate D2E/DX2 ! ! A34 A(8,7,12) 115.8482 estimate D2E/DX2 ! ! A35 A(7,8,19) 120.5835 estimate D2E/DX2 ! ! A36 A(1,9,20) 106.2997 estimate D2E/DX2 ! ! A37 A(6,10,21) 105.8189 estimate D2E/DX2 ! ! A38 A(2,11,22) 106.0157 estimate D2E/DX2 ! ! A39 A(3,13,23) 105.4125 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -44.6826 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -167.2728 estimate D2E/DX2 ! ! D3 D(6,1,2,15) 75.0689 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -166.3125 estimate D2E/DX2 ! ! D5 D(9,1,2,11) 71.0973 estimate D2E/DX2 ! ! D6 D(9,1,2,15) -46.561 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 76.3855 estimate D2E/DX2 ! ! D8 D(14,1,2,11) -46.2048 estimate D2E/DX2 ! ! D9 D(14,1,2,15) -163.863 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 43.7975 estimate D2E/DX2 ! ! D11 D(2,1,6,10) 166.2414 estimate D2E/DX2 ! ! D12 D(2,1,6,18) -76.4334 estimate D2E/DX2 ! ! D13 D(9,1,6,5) 166.1624 estimate D2E/DX2 ! ! D14 D(9,1,6,10) -71.3936 estimate D2E/DX2 ! ! D15 D(9,1,6,18) 45.9316 estimate D2E/DX2 ! ! D16 D(14,1,6,5) -77.2025 estimate D2E/DX2 ! ! D17 D(14,1,6,10) 45.2415 estimate D2E/DX2 ! ! D18 D(14,1,6,18) 162.5667 estimate D2E/DX2 ! ! D19 D(2,1,9,20) -53.8902 estimate D2E/DX2 ! ! D20 D(6,1,9,20) -178.24 estimate D2E/DX2 ! ! D21 D(14,1,9,20) 64.2175 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 51.1092 estimate D2E/DX2 ! ! D23 D(1,2,3,13) -69.4328 estimate D2E/DX2 ! ! D24 D(1,2,3,16) 173.9211 estimate D2E/DX2 ! ! D25 D(11,2,3,4) 173.0505 estimate D2E/DX2 ! ! D26 D(11,2,3,13) 52.5086 estimate D2E/DX2 ! ! D27 D(11,2,3,16) -64.1375 estimate D2E/DX2 ! ! D28 D(15,2,3,4) -68.9988 estimate D2E/DX2 ! ! D29 D(15,2,3,13) 170.4593 estimate D2E/DX2 ! ! D30 D(15,2,3,16) 53.8131 estimate D2E/DX2 ! ! D31 D(1,2,11,22) 179.571 estimate D2E/DX2 ! ! D32 D(3,2,11,22) 56.3228 estimate D2E/DX2 ! ! D33 D(15,2,11,22) -62.0059 estimate D2E/DX2 ! ! D34 D(2,3,4,5) -60.418 estimate D2E/DX2 ! ! D35 D(13,3,4,5) 58.9277 estimate D2E/DX2 ! ! D36 D(16,3,4,5) 176.9989 estimate D2E/DX2 ! ! D37 D(2,3,13,23) -60.569 estimate D2E/DX2 ! ! D38 D(4,3,13,23) 178.1933 estimate D2E/DX2 ! ! D39 D(16,3,13,23) 58.0268 estimate D2E/DX2 ! ! D40 D(3,4,5,6) 58.1654 estimate D2E/DX2 ! ! D41 D(3,4,5,7) -175.0852 estimate D2E/DX2 ! ! D42 D(3,4,5,17) -60.2849 estimate D2E/DX2 ! ! D43 D(4,5,6,1) -48.1672 estimate D2E/DX2 ! ! D44 D(4,5,6,10) -170.9203 estimate D2E/DX2 ! ! D45 D(4,5,6,18) 71.7001 estimate D2E/DX2 ! ! D46 D(7,5,6,1) -170.6241 estimate D2E/DX2 ! ! D47 D(7,5,6,10) 66.6229 estimate D2E/DX2 ! ! D48 D(7,5,6,18) -50.7567 estimate D2E/DX2 ! ! D49 D(17,5,6,1) 70.4129 estimate D2E/DX2 ! ! D50 D(17,5,6,10) -52.3401 estimate D2E/DX2 ! ! D51 D(17,5,6,18) -169.7197 estimate D2E/DX2 ! ! D52 D(4,5,7,8) 58.5265 estimate D2E/DX2 ! ! D53 D(4,5,7,12) -122.0316 estimate D2E/DX2 ! ! D54 D(6,5,7,8) -177.8658 estimate D2E/DX2 ! ! D55 D(6,5,7,12) 1.5761 estimate D2E/DX2 ! ! D56 D(17,5,7,8) -57.7672 estimate D2E/DX2 ! ! D57 D(17,5,7,12) 121.6747 estimate D2E/DX2 ! ! D58 D(1,6,10,21) 57.4739 estimate D2E/DX2 ! ! D59 D(5,6,10,21) -177.7818 estimate D2E/DX2 ! ! D60 D(18,6,10,21) -59.9263 estimate D2E/DX2 ! ! D61 D(5,7,8,19) 179.3791 estimate D2E/DX2 ! ! D62 D(12,7,8,19) -0.1032 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 134 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552683 0.000000 3 C 2.566222 1.549895 0.000000 4 O 2.901714 2.466364 1.441131 0.000000 5 C 2.600072 2.978482 2.450274 1.444108 0.000000 6 C 1.553690 2.593600 2.945297 2.463814 1.560616 7 C 3.910452 4.314105 3.681147 2.344414 1.454934 8 O 4.925553 5.111883 4.156304 2.805117 2.333085 9 O 1.429440 2.442512 3.802572 4.137367 3.815041 10 O 2.441691 3.820194 4.198040 3.696574 2.439124 11 O 2.433343 1.428035 2.447833 3.709719 4.244000 12 O 4.351021 4.974456 4.629562 3.323145 2.361234 13 O 3.016477 2.406097 1.424366 2.346253 2.874387 14 H 1.094118 2.167431 2.927467 3.421931 2.971714 15 H 2.171331 1.093772 2.161045 2.776366 3.436650 16 H 3.511571 2.183559 1.094121 2.093093 3.383604 17 H 2.909284 3.368760 2.706538 2.072021 1.095769 18 H 2.158673 2.947645 3.427932 2.796425 2.173054 19 H 5.708491 5.934106 5.003400 3.621934 3.144200 20 H 1.946704 2.526812 4.020099 4.650284 4.518499 21 H 2.546541 4.044331 4.734362 4.389285 3.274492 22 H 3.269851 1.942163 2.549817 3.909395 4.725306 23 H 3.331109 2.524167 1.931901 3.166075 3.768107 6 7 8 9 10 6 C 0.000000 7 C 2.549346 0.000000 8 O 3.692286 1.225853 0.000000 9 O 2.423579 4.941813 6.063662 0.000000 10 O 1.428822 3.032250 4.154397 2.949846 0.000000 11 O 3.817072 5.644412 6.379872 2.960454 4.835648 12 O 2.824733 1.223930 2.075812 5.095860 3.004311 13 O 3.494096 4.149509 4.474667 4.362146 4.412499 14 H 2.169878 4.333788 5.256929 2.043620 2.576541 15 H 2.950708 4.567383 5.395621 2.589579 4.271004 16 H 3.948071 4.433854 4.734258 4.596608 5.256684 17 H 2.170858 2.052172 2.596314 4.233232 2.614890 18 H 1.094418 2.737854 3.923393 2.542650 2.048650 19 H 4.387192 1.838460 0.881693 6.775005 4.727973 20 H 3.265142 5.751898 6.818458 0.979865 3.813792 21 H 1.940207 3.893572 5.060778 2.542816 0.979660 22 H 4.513857 6.064320 6.679651 3.815165 5.649909 23 H 4.151625 5.093481 5.448203 4.516441 5.060003 11 12 13 14 15 11 O 0.000000 12 O 6.350354 0.000000 13 O 2.758742 5.216461 0.000000 14 H 2.570639 4.875025 2.836535 0.000000 15 H 2.047181 5.069147 3.336777 3.051322 0.000000 16 H 2.745215 5.392924 2.035708 3.912960 2.457225 17 H 4.394265 3.035231 2.543290 2.866489 4.083015 18 H 4.256024 2.667345 4.287204 3.041349 2.892142 19 H 7.230116 2.234468 5.349852 6.066949 6.147375 20 H 2.539878 6.006024 4.481259 2.291003 2.706432 21 H 4.936459 3.705026 5.023175 2.727733 4.388938 22 H 0.980029 6.837988 2.956490 3.483878 2.276766 23 H 2.333964 6.122852 0.980393 3.053073 3.461613 16 17 18 19 20 16 H 0.000000 17 H 3.680120 0.000000 18 H 4.268925 3.059912 0.000000 19 H 5.530995 3.422485 4.498388 0.000000 20 H 4.691058 4.839122 3.453428 7.571279 0.000000 21 H 5.764832 3.524131 2.261559 5.605787 3.410508 22 H 2.430735 4.915403 4.866334 7.521184 3.392258 23 H 2.229112 3.459171 4.915227 6.322527 4.419686 21 22 23 21 H 0.000000 22 H 5.809307 0.000000 23 H 5.549176 2.405478 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273094 0.963723 0.149951 2 6 0 1.834560 -0.298964 -0.558005 3 6 0 0.960828 -1.547603 -0.275754 4 8 0 -0.428285 -1.280000 -0.550735 5 6 0 -1.039740 -0.222192 0.219079 6 6 0 -0.266035 1.115589 0.001724 7 6 0 -2.455264 -0.185472 -0.115253 8 8 0 -3.165117 -1.170348 0.054582 9 8 0 1.899579 2.135903 -0.376177 10 8 0 -0.747691 2.094352 0.924525 11 8 0 3.179048 -0.522582 -0.131822 12 8 0 -3.015814 0.805132 -0.565245 13 8 0 1.125767 -1.897035 1.095198 14 1 0 1.521711 0.909214 1.214053 15 1 0 1.850472 -0.125060 -1.637747 16 1 0 1.313306 -2.396408 -0.869379 17 1 0 -0.981685 -0.485514 1.281152 18 1 0 -0.473348 1.478105 -1.009886 19 1 0 -4.024381 -1.143144 -0.141143 20 1 0 2.865302 1.992721 -0.292423 21 1 0 -0.257083 2.917525 0.720996 22 1 0 3.480493 -1.329083 -0.599950 23 1 0 2.080658 -2.092231 1.201269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2304526 0.6124885 0.4538222 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 918.0796349311 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.128976375 A.U. after 14 cycles Convg = 0.5217D-08 -V/T = 2.0080 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19397 -19.18384 -19.17661 -19.16268 -19.15582 Alpha occ. eigenvalues -- -19.14149 -19.10907 -10.30968 -10.30576 -10.25802 Alpha occ. eigenvalues -- -10.25273 -10.24670 -10.24557 -1.16304 -1.07766 Alpha occ. eigenvalues -- -1.05035 -1.03044 -1.01237 -1.00683 -0.99496 Alpha occ. eigenvalues -- -0.79020 -0.77433 -0.71228 -0.65801 -0.64708 Alpha occ. eigenvalues -- -0.58403 -0.56189 -0.53931 -0.52819 -0.52065 Alpha occ. eigenvalues -- -0.50072 -0.48615 -0.47494 -0.47286 -0.45152 Alpha occ. eigenvalues -- -0.44473 -0.42247 -0.41310 -0.39095 -0.37858 Alpha occ. eigenvalues -- -0.36598 -0.35438 -0.34569 -0.33295 -0.31755 Alpha occ. eigenvalues -- -0.30273 -0.29464 -0.28449 -0.26457 -0.26291 Alpha occ. eigenvalues -- -0.25111 Alpha virt. eigenvalues -- 0.00570 0.02716 0.06852 0.08873 0.09440 Alpha virt. eigenvalues -- 0.10102 0.11000 0.13357 0.13963 0.14706 Alpha virt. eigenvalues -- 0.16664 0.17408 0.18604 0.18899 0.21275 Alpha virt. eigenvalues -- 0.21846 0.22662 0.25546 0.27007 0.28568 Alpha virt. eigenvalues -- 0.31204 0.31369 0.38393 0.41347 0.52433 Alpha virt. eigenvalues -- 0.52805 0.54434 0.54991 0.56961 0.57724 Alpha virt. eigenvalues -- 0.58746 0.60154 0.62597 0.63977 0.65031 Alpha virt. eigenvalues -- 0.66772 0.68695 0.69871 0.73434 0.74342 Alpha virt. eigenvalues -- 0.75647 0.77408 0.77820 0.79956 0.81581 Alpha virt. eigenvalues -- 0.82604 0.82723 0.84808 0.86742 0.87208 Alpha virt. eigenvalues -- 0.87744 0.89017 0.90208 0.90381 0.93530 Alpha virt. eigenvalues -- 0.94562 0.97014 0.97485 0.97805 1.00045 Alpha virt. eigenvalues -- 1.01171 1.03301 1.05404 1.07788 1.08334 Alpha virt. eigenvalues -- 1.10864 1.11359 1.14403 1.15505 1.18686 Alpha virt. eigenvalues -- 1.19615 1.21962 1.24889 1.26861 1.30240 Alpha virt. eigenvalues -- 1.32940 1.33716 1.36310 1.40002 1.41918 Alpha virt. eigenvalues -- 1.44084 1.47770 1.48544 1.49858 1.58044 Alpha virt. eigenvalues -- 1.59265 1.61474 1.61963 1.63907 1.64995 Alpha virt. eigenvalues -- 1.66978 1.68978 1.70637 1.74939 1.76314 Alpha virt. eigenvalues -- 1.76513 1.80181 1.82439 1.83421 1.84664 Alpha virt. eigenvalues -- 1.85595 1.87646 1.88197 1.89697 1.91919 Alpha virt. eigenvalues -- 1.92367 1.94664 1.95680 1.97659 2.01430 Alpha virt. eigenvalues -- 2.05599 2.06315 2.07685 2.10237 2.11394 Alpha virt. eigenvalues -- 2.12630 2.13450 2.14247 2.17808 2.19066 Alpha virt. eigenvalues -- 2.23827 2.27240 2.29143 2.32802 2.34888 Alpha virt. eigenvalues -- 2.40131 2.41130 2.45067 2.45735 2.47457 Alpha virt. eigenvalues -- 2.50109 2.52227 2.55229 2.55910 2.59014 Alpha virt. eigenvalues -- 2.63300 2.64978 2.66252 2.69932 2.72942 Alpha virt. eigenvalues -- 2.79629 2.81138 2.85769 2.91853 2.92049 Alpha virt. eigenvalues -- 2.95446 2.97675 3.01711 3.02215 3.12539 Alpha virt. eigenvalues -- 3.21543 3.67815 3.78414 3.82575 3.90312 Alpha virt. eigenvalues -- 3.93063 4.08478 4.20240 4.32698 4.37425 Alpha virt. eigenvalues -- 4.42968 4.59093 4.61296 4.72498 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.104751 2 C 0.074423 3 C 0.320264 4 O -0.512787 5 C 0.068971 6 C 0.130303 7 C 0.535376 8 O -0.473393 9 O -0.650863 10 O -0.633102 11 O -0.639757 12 O -0.488846 13 O -0.615283 14 H 0.148091 15 H 0.138478 16 H 0.128670 17 H 0.187425 18 H 0.152153 19 H 0.417092 20 H 0.408298 21 H 0.407907 22 H 0.395718 23 H 0.396112 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.252841 2 C 0.212900 3 C 0.448934 4 O -0.512787 5 C 0.256396 6 C 0.282456 7 C 0.535376 8 O -0.056300 9 O -0.242565 10 O -0.225195 11 O -0.244039 12 O -0.488846 13 O -0.219171 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 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2410.7944 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5430 Y= -2.9070 Z= -0.7903 Tot= 4.6506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.140369884 RMS 0.018850925 Step number 1 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00401 0.00470 0.01231 0.01302 0.01311 Eigenvalues --- 0.01321 0.01362 0.01369 0.01949 0.02797 Eigenvalues --- 0.02976 0.03995 0.04214 0.04524 0.04659 Eigenvalues --- 0.04918 0.05128 0.05362 0.05554 0.06738 Eigenvalues --- 0.07147 0.07193 0.07436 0.08618 0.09150 Eigenvalues --- 0.10979 0.12035 0.15035 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17007 0.17589 Eigenvalues --- 0.18858 0.19773 0.20109 0.25000 0.25000 Eigenvalues --- 0.25737 0.26728 0.26914 0.27347 0.34154 Eigenvalues --- 0.34307 0.34341 0.34341 0.34380 0.37599 Eigenvalues --- 0.37606 0.38103 0.41070 0.41159 0.41273 Eigenvalues --- 0.41810 0.51309 0.51379 0.51411 0.51451 Eigenvalues --- 0.76402 0.92836 0.936631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=1.379D+00 exceeds max=3.000D-01 adjusted using Lamda=-2.001D-01. Angle between NR and scaled steps= 58.68 degrees. Angle between quadratic step and forces= 26.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03508288 RMS(Int)= 0.00103623 Iteration 2 RMS(Cart)= 0.00164097 RMS(Int)= 0.00008190 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00008185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93415 -0.01606 0.00000 -0.03375 -0.03377 2.90037 R2 2.93605 -0.01641 0.00000 -0.03263 -0.03266 2.90339 R3 2.70125 -0.00120 0.00000 -0.00197 -0.00197 2.69928 R4 2.06758 0.00292 0.00000 0.00537 0.00537 2.07295 R5 2.92888 -0.00534 0.00000 -0.01135 -0.01141 2.91747 R6 2.69860 0.00528 0.00000 0.00862 0.00862 2.70722 R7 2.06693 0.00437 0.00000 0.00803 0.00803 2.07496 R8 2.72334 -0.03373 0.00000 -0.05853 -0.05850 2.66484 R9 2.69166 -0.00123 0.00000 -0.00199 -0.00199 2.68968 R10 2.06759 0.00335 0.00000 0.00616 0.00616 2.07375 R11 2.72897 -0.00519 0.00000 -0.00878 -0.00877 2.72020 R12 2.94914 -0.01752 0.00000 -0.03734 -0.03729 2.91185 R13 2.74943 0.03735 0.00000 0.06483 0.06483 2.81425 R14 2.07070 0.00376 0.00000 0.00695 0.00695 2.07765 R15 2.70008 -0.00634 0.00000 -0.01037 -0.01037 2.68971 R16 2.06815 0.00286 0.00000 0.00527 0.00527 2.07342 R17 2.31653 0.14037 0.00000 0.12439 0.12439 2.44092 R18 2.31289 0.01881 0.00000 0.01655 0.01655 2.32944 R19 1.66616 0.11312 0.00000 0.11733 0.11733 1.78349 R20 1.85168 -0.00868 0.00000 -0.01215 -0.01215 1.83952 R21 1.85129 -0.00824 0.00000 -0.01153 -0.01153 1.83976 R22 1.85199 -0.00765 0.00000 -0.01071 -0.01071 1.84127 R23 1.85267 -0.00898 0.00000 -0.01259 -0.01259 1.84009 A1 1.97601 -0.00016 0.00000 -0.00122 -0.00123 1.97478 A2 1.91831 0.00522 0.00000 0.01411 0.01402 1.93233 A3 1.89733 -0.00160 0.00000 -0.00375 -0.00379 1.89355 A4 1.89536 -0.00658 0.00000 -0.02075 -0.02066 1.87470 A5 1.89944 0.00005 0.00000 -0.00035 -0.00035 1.89909 A6 1.87469 0.00325 0.00000 0.01276 0.01269 1.88738 A7 1.94795 -0.00151 0.00000 -0.00458 -0.00464 1.94330 A8 1.90893 -0.00581 0.00000 -0.01607 -0.01605 1.89287 A9 1.90294 0.00063 0.00000 -0.00191 -0.00184 1.90110 A10 1.92864 0.00390 0.00000 0.00772 0.00768 1.93631 A11 1.89238 0.00082 0.00000 0.00648 0.00640 1.89878 A12 1.88159 0.00215 0.00000 0.00898 0.00888 1.89047 A13 1.93804 0.00195 0.00000 0.00228 0.00228 1.94031 A14 1.88351 0.00675 0.00000 0.02219 0.02204 1.90555 A15 1.92259 0.00066 0.00000 0.00331 0.00299 1.92558 A16 1.91859 -0.00537 0.00000 -0.01571 -0.01569 1.90290 A17 1.92950 -0.00857 0.00000 -0.03039 -0.03038 1.89912 A18 1.86982 0.00501 0.00000 0.02010 0.01972 1.88954 A19 2.02911 -0.00810 0.00000 -0.02480 -0.02472 2.00439 A20 1.92170 0.00708 0.00000 0.01706 0.01696 1.93866 A21 1.88382 -0.00391 0.00000 -0.01301 -0.01296 1.87086 A22 1.89465 -0.00052 0.00000 0.00134 0.00131 1.89596 A23 2.01385 -0.00788 0.00000 -0.02069 -0.02070 1.99315 A24 1.89096 -0.00046 0.00000 -0.00142 -0.00139 1.88957 A25 1.85494 0.00592 0.00000 0.01769 0.01773 1.87267 A26 1.97583 -0.00587 0.00000 -0.01409 -0.01413 1.96170 A27 1.91695 0.00188 0.00000 0.00191 0.00179 1.91874 A28 1.88411 0.00177 0.00000 0.00522 0.00517 1.88928 A29 1.90724 -0.00143 0.00000 -0.00702 -0.00710 1.90014 A30 1.89523 0.00140 0.00000 0.00221 0.00227 1.89750 A31 1.88202 0.00269 0.00000 0.01332 0.01331 1.89532 A32 2.10746 -0.04309 0.00000 -0.09573 -0.09573 2.01173 A33 2.15376 -0.01121 0.00000 -0.02490 -0.02490 2.12886 A34 2.02193 0.05429 0.00000 0.12061 0.12061 2.14255 A35 2.10458 -0.03306 0.00000 -0.09180 -0.09180 2.01278 A36 1.85528 -0.00038 0.00000 -0.00105 -0.00105 1.85423 A37 1.84689 -0.00059 0.00000 -0.00163 -0.00163 1.84526 A38 1.85032 0.00658 0.00000 0.01828 0.01828 1.86860 A39 1.83979 0.00422 0.00000 0.01171 0.01171 1.85150 D1 -0.77986 -0.00153 0.00000 -0.01027 -0.01019 -0.79004 D2 -2.91946 -0.00142 0.00000 -0.00582 -0.00582 -2.92528 D3 1.31020 -0.00104 0.00000 -0.00633 -0.00632 1.30388 D4 -2.90270 0.00326 0.00000 0.00705 0.00714 -2.89556 D5 1.24088 0.00337 0.00000 0.01150 0.01150 1.25239 D6 -0.81264 0.00375 0.00000 0.01100 0.01101 -0.80164 D7 1.33318 -0.00270 0.00000 -0.01416 -0.01408 1.31910 D8 -0.80643 -0.00259 0.00000 -0.00971 -0.00971 -0.81614 D9 -2.85995 -0.00221 0.00000 -0.01022 -0.01021 -2.87016 D10 0.76441 0.00066 0.00000 0.00517 0.00518 0.76959 D11 2.90146 -0.00391 0.00000 -0.01236 -0.01238 2.88908 D12 -1.33401 0.00136 0.00000 0.00763 0.00764 -1.32637 D13 2.90008 0.00249 0.00000 0.00741 0.00745 2.90753 D14 -1.24605 -0.00209 0.00000 -0.01012 -0.01011 -1.25616 D15 0.80166 0.00318 0.00000 0.00988 0.00991 0.81157 D16 -1.34744 0.00276 0.00000 0.01098 0.01103 -1.33641 D17 0.78961 -0.00181 0.00000 -0.00655 -0.00653 0.78308 D18 2.83732 0.00346 0.00000 0.01344 0.01349 2.85081 D19 -0.94056 -0.00210 0.00000 -0.00916 -0.00929 -0.94985 D20 -3.11087 -0.00092 0.00000 -0.00300 -0.00299 -3.11387 D21 1.12081 0.00074 0.00000 0.00148 0.00161 1.12241 D22 0.89202 0.00672 0.00000 0.02307 0.02313 0.91516 D23 -1.21183 0.00784 0.00000 0.02686 0.02691 -1.18492 D24 3.03550 -0.00239 0.00000 -0.01172 -0.01175 3.02375 D25 3.02030 0.00099 0.00000 0.00481 0.00483 3.02513 D26 0.91645 0.00211 0.00000 0.00860 0.00861 0.92506 D27 -1.11941 -0.00812 0.00000 -0.02998 -0.03005 -1.14947 D28 -1.20426 0.00634 0.00000 0.02404 0.02411 -1.18014 D29 2.97508 0.00746 0.00000 0.02783 0.02790 3.00297 D30 0.93922 -0.00277 0.00000 -0.01075 -0.01077 0.92845 D31 3.13411 0.00245 0.00000 0.01282 0.01280 -3.13628 D32 0.98302 0.00570 0.00000 0.02433 0.02439 1.00741 D33 -1.08221 0.00121 0.00000 0.00676 0.00672 -1.07549 D34 -1.05449 -0.00173 0.00000 -0.00892 -0.00881 -1.06330 D35 1.02848 0.00444 0.00000 0.00999 0.00985 1.03834 D36 3.08921 0.00205 0.00000 0.00644 0.00658 3.09579 D37 -1.05713 0.00175 0.00000 0.00748 0.00720 -1.04993 D38 3.11006 -0.00161 0.00000 0.00033 0.00032 3.11038 D39 1.01276 0.00877 0.00000 0.03385 0.03414 1.04690 D40 1.01518 0.00503 0.00000 0.01449 0.01462 1.02980 D41 -3.05581 -0.00285 0.00000 -0.00915 -0.00916 -3.06497 D42 -1.05217 0.00179 0.00000 0.00552 0.00552 -1.04665 D43 -0.84068 -0.00321 0.00000 -0.01210 -0.01210 -0.85278 D44 -2.98312 -0.00052 0.00000 0.00034 0.00026 -2.98286 D45 1.25140 -0.00374 0.00000 -0.01295 -0.01298 1.23842 D46 -2.97795 0.00215 0.00000 0.00684 0.00694 -2.97101 D47 1.16279 0.00484 0.00000 0.01928 0.01930 1.18209 D48 -0.88587 0.00162 0.00000 0.00599 0.00606 -0.87981 D49 1.22894 -0.00003 0.00000 -0.00149 -0.00144 1.22750 D50 -0.91351 0.00266 0.00000 0.01095 0.01093 -0.90258 D51 -2.96217 -0.00056 0.00000 -0.00234 -0.00232 -2.96449 D52 1.02148 0.00036 0.00000 0.00425 0.00408 1.02556 D53 -2.12985 0.00022 0.00000 0.00344 0.00332 -2.12653 D54 -3.10434 0.00104 0.00000 0.00185 0.00199 -3.10235 D55 0.02751 0.00090 0.00000 0.00105 0.00123 0.02874 D56 -1.00823 -0.00013 0.00000 0.00008 0.00004 -1.00819 D57 2.12362 -0.00027 0.00000 -0.00073 -0.00072 2.12290 D58 1.00311 0.00415 0.00000 0.01309 0.01313 1.01624 D59 -3.10288 -0.00295 0.00000 -0.00815 -0.00816 -3.11104 D60 -1.04591 -0.00054 0.00000 -0.00183 -0.00185 -1.04776 D61 3.13076 0.00002 0.00000 0.00029 0.00023 3.13098 D62 -0.00180 0.00046 0.00000 0.00172 0.00179 -0.00002 Item Value Threshold Converged? Maximum Force 0.140370 0.002500 NO RMS Force 0.018851 0.001667 NO Maximum Displacement 0.136317 0.010000 NO RMS Displacement 0.035228 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534811 0.000000 3 C 2.542426 1.543858 0.000000 4 O 2.881312 2.438173 1.410175 0.000000 5 C 2.557138 2.927277 2.401314 1.439467 0.000000 6 C 1.536409 2.563213 2.915044 2.457992 1.540885 7 C 3.893064 4.289167 3.661086 2.357371 1.489239 8 O 4.903586 5.059763 4.077910 2.769566 2.351212 9 O 1.428399 2.438622 3.788097 4.114330 3.764599 10 O 2.424392 3.785454 4.153901 3.679049 2.412228 11 O 2.408310 1.432597 2.452940 3.687094 4.193995 12 O 4.307589 4.925667 4.598081 3.330716 2.383609 13 O 3.001570 2.419334 1.423315 2.307208 2.806718 14 H 1.096958 2.151039 2.895016 3.395865 2.925277 15 H 2.157421 1.098022 2.163631 2.749865 3.389455 16 H 3.491831 2.182850 1.097382 2.047154 3.332793 17 H 2.866117 3.320344 2.658563 2.071720 1.099447 18 H 2.149450 2.921036 3.402441 2.790061 2.159476 19 H 5.731577 5.932426 4.982932 3.638395 3.205102 20 H 1.940515 2.531111 4.015614 4.628608 4.467362 21 H 2.535281 4.015969 4.695619 4.371015 3.242268 22 H 3.249384 1.954707 2.581952 3.908669 4.696526 23 H 3.310577 2.546576 1.934393 3.127408 3.693602 6 7 8 9 10 6 C 0.000000 7 C 2.544294 0.000000 8 O 3.709614 1.291678 0.000000 9 O 2.390468 4.903513 6.044588 0.000000 10 O 1.423334 3.015501 4.174948 2.918493 0.000000 11 O 3.783153 5.625550 6.323292 2.951717 4.791967 12 O 2.797083 1.232686 2.216094 5.018942 2.973509 13 O 3.456419 4.110622 4.350914 4.359761 4.351446 14 H 2.156544 4.319009 5.221026 2.054082 2.557667 15 H 2.919757 4.534053 5.351425 2.583631 4.239499 16 H 3.915912 4.400964 4.630729 4.588924 5.213498 17 H 2.155222 2.097669 2.600546 4.183736 2.581518 18 H 1.097207 2.719034 3.953604 2.512444 2.055642 19 H 4.438437 1.897897 0.943781 6.793039 4.777473 20 H 3.229414 5.716479 6.791666 0.973433 3.776109 21 H 1.929985 3.867285 5.079982 2.516284 0.973560 22 H 4.492783 6.067751 6.638299 3.802983 5.615840 23 H 4.107429 5.050796 5.320247 4.519370 4.987420 11 12 13 14 15 11 O 0.000000 12 O 6.304921 0.000000 13 O 2.792971 5.171321 0.000000 14 H 2.539670 4.840056 2.808256 0.000000 15 H 2.060742 5.007562 3.354067 3.042296 0.000000 16 H 2.768123 5.351359 2.051586 3.888634 2.459814 17 H 4.339687 3.072805 2.459915 2.809236 4.042989 18 H 4.228278 2.618431 4.256681 3.037513 2.857462 19 H 7.228791 2.369492 5.290062 6.081559 6.145529 20 H 2.540857 5.929928 4.498082 2.299078 2.707375 21 H 4.896781 3.654462 4.972018 2.716906 4.363726 22 H 0.974360 6.815720 3.013739 3.453615 2.299895 23 H 2.383689 6.072037 0.973732 3.006878 3.498525 16 17 18 19 20 16 H 0.000000 17 H 3.634425 0.000000 18 H 4.236088 3.051657 0.000000 19 H 5.482178 3.479525 4.551601 0.000000 20 H 4.697404 4.788491 3.418321 7.585732 0.000000 21 H 5.728692 3.484699 2.266202 5.651853 3.374668 22 H 2.486429 4.881598 4.850182 7.536332 3.382555 23 H 2.266068 3.359810 4.885812 6.258312 4.445554 21 22 23 21 H 0.000000 22 H 5.775622 0.000000 23 H 5.488730 2.483381 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277485 0.937800 0.151372 2 6 0 1.810141 -0.311374 -0.563810 3 6 0 0.922295 -1.542303 -0.280897 4 8 0 -0.432149 -1.268883 -0.562533 5 6 0 -1.009111 -0.205067 0.216874 6 6 0 -0.241869 1.114635 0.006991 7 6 0 -2.454022 -0.134028 -0.136706 8 8 0 -3.127013 -1.216171 0.074197 9 8 0 1.896040 2.117553 -0.364281 10 8 0 -0.710372 2.074169 0.948097 11 8 0 3.156764 -0.541292 -0.132443 12 8 0 -2.966032 0.892710 -0.587452 13 8 0 1.047380 -1.903928 1.090018 14 1 0 1.524855 0.860511 1.217276 15 1 0 1.821520 -0.124628 -1.645774 16 1 0 1.245831 -2.394294 -0.892194 17 1 0 -0.945825 -0.474970 1.280796 18 1 0 -0.449979 1.485926 -1.004294 19 1 0 -4.044691 -1.169289 -0.141190 20 1 0 2.856258 1.976913 -0.288304 21 1 0 -0.218872 2.892624 0.757370 22 1 0 3.475792 -1.333668 -0.601206 23 1 0 1.988665 -2.110354 1.229748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242723 0.6251095 0.4610231 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 920.2433699552 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.165164978 A.U. after 13 cycles Convg = 0.4168D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.043064286 RMS 0.006505454 Step number 2 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.73D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00405 0.00476 0.01233 0.01302 0.01311 Eigenvalues --- 0.01321 0.01362 0.01370 0.02029 0.02827 Eigenvalues --- 0.03035 0.03995 0.04322 0.04598 0.04696 Eigenvalues --- 0.04945 0.05175 0.05379 0.05587 0.06713 Eigenvalues --- 0.07039 0.07140 0.07380 0.08562 0.09250 Eigenvalues --- 0.10941 0.11884 0.14902 0.15511 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16896 0.17533 Eigenvalues --- 0.18857 0.19777 0.19995 0.24379 0.25664 Eigenvalues --- 0.26569 0.26859 0.27274 0.29620 0.34174 Eigenvalues --- 0.34305 0.34329 0.34342 0.34389 0.36640 Eigenvalues --- 0.37637 0.38031 0.41075 0.41157 0.41269 Eigenvalues --- 0.41808 0.51291 0.51354 0.51411 0.51444 Eigenvalues --- 0.70290 0.85168 1.003841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.47244 -0.47244 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.05632306 RMS(Int)= 0.00128570 Iteration 2 RMS(Cart)= 0.00190039 RMS(Int)= 0.00023528 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00023528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023528 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90037 -0.00702 -0.00586 -0.00882 -0.01503 2.88534 R2 2.90339 -0.00528 -0.00567 -0.00196 -0.00777 2.89562 R3 2.69928 0.00052 -0.00034 0.00114 0.00080 2.70008 R4 2.07295 0.00126 0.00093 0.00066 0.00159 2.07454 R5 2.91747 -0.00292 -0.00198 -0.00517 -0.00732 2.91015 R6 2.70722 0.00208 0.00150 0.00076 0.00225 2.70947 R7 2.07496 0.00153 0.00139 0.00044 0.00184 2.07680 R8 2.66484 -0.01382 -0.01015 -0.00508 -0.01508 2.64977 R9 2.68968 -0.00096 -0.00034 -0.00079 -0.00113 2.68855 R10 2.07375 0.00194 0.00107 0.00155 0.00262 2.07637 R11 2.72020 -0.00135 -0.00152 0.00298 0.00181 2.72201 R12 2.91185 -0.00734 -0.00647 -0.00168 -0.00794 2.90391 R13 2.81425 0.01888 0.01125 0.01184 0.02308 2.83734 R14 2.07765 0.00021 0.00121 -0.00138 -0.00017 2.07748 R15 2.68971 -0.00238 -0.00180 -0.00075 -0.00255 2.68716 R16 2.07342 0.00130 0.00091 0.00076 0.00167 2.07509 R17 2.44092 0.04306 0.02158 0.00253 0.02411 2.46503 R18 2.32944 -0.02192 0.00287 -0.01564 -0.01277 2.31666 R19 1.78349 0.02899 0.02035 -0.00170 0.01865 1.80214 R20 1.83952 -0.00252 -0.00211 -0.00008 -0.00219 1.83733 R21 1.83976 -0.00263 -0.00200 -0.00033 -0.00233 1.83743 R22 1.84127 -0.00282 -0.00186 -0.00071 -0.00256 1.83871 R23 1.84009 -0.00275 -0.00218 -0.00023 -0.00242 1.83767 A1 1.97478 -0.00064 -0.00021 -0.01575 -0.01707 1.95771 A2 1.93233 0.00281 0.00243 0.00853 0.01126 1.94359 A3 1.89355 -0.00063 -0.00066 -0.00039 -0.00103 1.89252 A4 1.87470 -0.00345 -0.00358 -0.00136 -0.00444 1.87026 A5 1.89909 0.00009 -0.00006 -0.00431 -0.00419 1.89489 A6 1.88738 0.00192 0.00220 0.01447 0.01643 1.90381 A7 1.94330 -0.00062 -0.00081 -0.01896 -0.02088 1.92242 A8 1.89287 -0.00317 -0.00278 -0.00400 -0.00632 1.88655 A9 1.90110 -0.00015 -0.00032 -0.00199 -0.00206 1.89904 A10 1.93631 0.00157 0.00133 0.00491 0.00641 1.94273 A11 1.89878 0.00072 0.00111 0.00604 0.00723 1.90600 A12 1.89047 0.00169 0.00154 0.01478 0.01603 1.90650 A13 1.94031 0.00071 0.00039 -0.01050 -0.01070 1.92962 A14 1.90555 0.00246 0.00382 0.00752 0.01134 1.91689 A15 1.92558 0.00012 0.00052 0.00103 0.00133 1.92691 A16 1.90290 -0.00143 -0.00272 0.00312 0.00058 1.90348 A17 1.89912 -0.00506 -0.00527 -0.01881 -0.02391 1.87521 A18 1.88954 0.00324 0.00342 0.01842 0.02159 1.91113 A19 2.00439 -0.00351 -0.00429 0.00216 -0.00248 2.00191 A20 1.93866 0.00259 0.00294 0.00238 0.00504 1.94371 A21 1.87086 -0.00206 -0.00225 -0.00999 -0.01217 1.85870 A22 1.89596 0.00035 0.00023 0.00785 0.00808 1.90404 A23 1.99315 -0.00351 -0.00359 -0.00731 -0.01086 1.98229 A24 1.88957 -0.00002 -0.00024 0.00219 0.00194 1.89151 A25 1.87267 0.00281 0.00308 0.00578 0.00888 1.88155 A26 1.96170 -0.00262 -0.00245 -0.01175 -0.01485 1.94685 A27 1.91874 0.00117 0.00031 -0.00286 -0.00258 1.91615 A28 1.88928 0.00034 0.00090 0.00412 0.00511 1.89440 A29 1.90014 -0.00196 -0.00123 -0.00840 -0.00952 1.89062 A30 1.89750 0.00094 0.00039 0.00236 0.00289 1.90039 A31 1.89532 0.00231 0.00231 0.01778 0.02000 1.91532 A32 2.01173 -0.01546 -0.01661 -0.00636 -0.02297 1.98876 A33 2.12886 0.00900 -0.00432 0.02651 0.02219 2.15105 A34 2.14255 0.00646 0.02092 -0.02011 0.00081 2.14336 A35 2.01278 -0.02307 -0.01593 -0.04483 -0.06076 1.95202 A36 1.85423 0.00091 -0.00018 0.00346 0.00328 1.85751 A37 1.84526 0.00039 -0.00028 0.00190 0.00162 1.84688 A38 1.86860 0.00321 0.00317 0.00424 0.00741 1.87602 A39 1.85150 0.00313 0.00203 0.00636 0.00840 1.85990 D1 -0.79004 -0.00176 -0.00177 -0.08509 -0.08659 -0.87664 D2 -2.92528 -0.00119 -0.00101 -0.07637 -0.07731 -3.00260 D3 1.30388 -0.00135 -0.00110 -0.09067 -0.09175 1.21213 D4 -2.89556 0.00110 0.00124 -0.07858 -0.07708 -2.97265 D5 1.25239 0.00167 0.00200 -0.06985 -0.06781 1.18458 D6 -0.80164 0.00152 0.00191 -0.08415 -0.08225 -0.88388 D7 1.31910 -0.00250 -0.00244 -0.10098 -0.10333 1.21576 D8 -0.81614 -0.00193 -0.00169 -0.09225 -0.09406 -0.91020 D9 -2.87016 -0.00209 -0.00177 -0.10655 -0.10850 -2.97866 D10 0.76959 0.00113 0.00090 0.05865 0.05927 0.82886 D11 2.88908 -0.00232 -0.00215 0.03797 0.03566 2.92474 D12 -1.32637 0.00135 0.00133 0.06025 0.06147 -1.26490 D13 2.90753 0.00184 0.00129 0.05832 0.05949 2.96702 D14 -1.25616 -0.00161 -0.00175 0.03764 0.03588 -1.22028 D15 0.81157 0.00205 0.00172 0.05992 0.06169 0.87326 D16 -1.33641 0.00228 0.00191 0.07239 0.07425 -1.26215 D17 0.78308 -0.00117 -0.00113 0.05171 0.05065 0.83373 D18 2.85081 0.00250 0.00234 0.07398 0.07646 2.92727 D19 -0.94985 -0.00190 -0.00161 -0.03174 -0.03387 -0.98372 D20 -3.11387 -0.00058 -0.00052 -0.01666 -0.01677 -3.13064 D21 1.12241 0.00014 0.00028 -0.01842 -0.01804 1.10437 D22 0.91516 0.00407 0.00401 0.05917 0.06288 0.97804 D23 -1.18492 0.00379 0.00467 0.05700 0.06158 -1.12333 D24 3.02375 -0.00176 -0.00204 0.02921 0.02695 3.05070 D25 3.02513 0.00070 0.00084 0.04457 0.04518 3.07031 D26 0.92506 0.00042 0.00149 0.04239 0.04389 0.96894 D27 -1.14947 -0.00514 -0.00521 0.01460 0.00925 -1.14021 D28 -1.18014 0.00417 0.00418 0.06946 0.07365 -1.10650 D29 3.00297 0.00389 0.00484 0.06729 0.07235 3.07532 D30 0.92845 -0.00166 -0.00187 0.03950 0.03771 0.96616 D31 -3.13628 0.00245 0.00222 0.06273 0.06454 -3.07175 D32 1.00741 0.00433 0.00423 0.08591 0.09063 1.09804 D33 -1.07549 0.00145 0.00117 0.06635 0.06745 -1.00805 D34 -1.06330 -0.00124 -0.00153 -0.00500 -0.00623 -1.06953 D35 1.03834 0.00133 0.00171 -0.00021 0.00150 1.03984 D36 3.09579 0.00152 0.00114 0.01295 0.01406 3.10985 D37 -1.04993 0.00208 0.00125 0.06339 0.06423 -0.98570 D38 3.11038 0.00056 0.00006 0.06968 0.06998 -3.10283 D39 1.04690 0.00558 0.00592 0.07997 0.08605 1.13295 D40 1.02980 0.00228 0.00254 -0.02090 -0.01839 1.01140 D41 -3.06497 -0.00185 -0.00159 -0.03544 -0.03705 -3.10202 D42 -1.04665 0.00054 0.00096 -0.02994 -0.02901 -1.07566 D43 -0.85278 -0.00166 -0.00210 -0.00463 -0.00655 -0.85934 D44 -2.98286 -0.00004 0.00005 0.01264 0.01268 -2.97018 D45 1.23842 -0.00223 -0.00225 -0.00526 -0.00753 1.23089 D46 -2.97101 0.00162 0.00120 0.01200 0.01336 -2.95766 D47 1.18209 0.00324 0.00335 0.02927 0.03259 1.21468 D48 -0.87981 0.00104 0.00105 0.01136 0.01238 -0.86743 D49 1.22750 0.00030 -0.00025 0.00777 0.00765 1.23515 D50 -0.90258 0.00192 0.00190 0.02504 0.02688 -0.87570 D51 -2.96449 -0.00028 -0.00040 0.00714 0.00667 -2.95781 D52 1.02556 0.00091 0.00071 0.01923 0.01988 1.04544 D53 -2.12653 0.00101 0.00058 0.02379 0.02432 -2.10221 D54 -3.10235 0.00036 0.00035 0.00998 0.01037 -3.09199 D55 0.02874 0.00047 0.00021 0.01453 0.01482 0.04355 D56 -1.00819 0.00013 0.00001 0.01224 0.01223 -0.99595 D57 2.12290 0.00023 -0.00012 0.01680 0.01668 2.13959 D58 1.01624 0.00226 0.00228 0.01612 0.01862 1.03486 D59 -3.11104 -0.00154 -0.00142 -0.00594 -0.00753 -3.11857 D60 -1.04776 -0.00021 -0.00032 0.00224 0.00187 -1.04589 D61 3.13098 0.00036 0.00004 0.00543 0.00543 3.13642 D62 -0.00002 0.00023 0.00031 0.00052 0.00086 0.00085 Item Value Threshold Converged? Maximum Force 0.043064 0.002500 NO RMS Force 0.006505 0.001667 NO Maximum Displacement 0.312526 0.010000 NO RMS Displacement 0.056628 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526855 0.000000 3 C 2.514469 1.539984 0.000000 4 O 2.867143 2.419567 1.402195 0.000000 5 C 2.537484 2.907699 2.393534 1.440424 0.000000 6 C 1.532297 2.538664 2.902496 2.459486 1.536683 7 C 3.882166 4.260109 3.657355 2.357407 1.501455 8 O 4.887760 5.035427 4.071164 2.762328 2.354970 9 O 1.428821 2.441717 3.781297 4.128467 3.753830 10 O 2.417692 3.767237 4.134699 3.671892 2.399467 11 O 2.397224 1.433789 2.456042 3.677846 4.195897 12 O 4.316287 4.889404 4.587361 3.326174 2.403227 13 O 2.946284 2.425309 1.422718 2.300714 2.798815 14 H 1.097801 2.143938 2.812318 3.325034 2.864665 15 H 2.149650 1.098994 2.166296 2.703949 3.322600 16 H 3.471714 2.181442 1.098769 2.024113 3.316401 17 H 2.850096 3.333727 2.671577 2.078312 1.099356 18 H 2.150306 2.869911 3.381884 2.791214 2.158589 19 H 5.704450 5.894863 4.976457 3.628547 3.200432 20 H 1.942314 2.555328 4.013164 4.643695 4.456325 21 H 2.538082 3.999868 4.678623 4.368490 3.231314 22 H 3.239816 1.959831 2.632884 3.926017 4.721277 23 H 3.204859 2.532747 1.938724 3.122580 3.665199 6 7 8 9 10 6 C 0.000000 7 C 2.541945 0.000000 8 O 3.709150 1.304436 0.000000 9 O 2.383536 4.900718 6.043284 0.000000 10 O 1.421983 3.016499 4.171646 2.886149 0.000000 11 O 3.769054 5.620024 6.324615 2.911095 4.791251 12 O 2.814880 1.225926 2.221989 5.037844 3.018251 13 O 3.434132 4.125495 4.361618 4.302938 4.316548 14 H 2.150460 4.281682 5.159993 2.066929 2.566443 15 H 2.847421 4.435557 5.269038 2.620055 4.175716 16 H 3.899378 4.378596 4.604557 4.598134 5.192536 17 H 2.152929 2.114805 2.600578 4.157716 2.556771 18 H 1.098093 2.708684 3.954880 2.534868 2.069449 19 H 4.418936 1.880602 0.953652 6.774899 4.758282 20 H 3.223587 5.714400 6.789100 0.972273 3.743413 21 H 1.929052 3.864565 5.076878 2.484962 0.972329 22 H 4.480704 6.076737 6.666216 3.752934 5.618448 23 H 4.044680 5.051143 5.331539 4.400980 4.903978 11 12 13 14 15 11 O 0.000000 12 O 6.286583 0.000000 13 O 2.832196 5.182301 0.000000 14 H 2.564970 4.843100 2.678827 0.000000 15 H 2.074065 4.887681 3.365152 3.044730 0.000000 16 H 2.769500 5.315183 2.067615 3.818029 2.478274 17 H 4.388707 3.098616 2.473624 2.742094 4.014049 18 H 4.174126 2.621742 4.231374 3.043314 2.744136 19 H 7.219694 2.327972 5.313401 6.020578 6.037849 20 H 2.507252 5.947407 4.436805 2.308763 2.797398 21 H 4.888195 3.691729 4.933722 2.756111 4.309058 22 H 0.973003 6.792982 3.133896 3.481594 2.295895 23 H 2.403673 6.061762 0.972453 2.824323 3.517069 16 17 18 19 20 16 H 0.000000 17 H 3.642312 0.000000 18 H 4.206482 3.051394 0.000000 19 H 5.456649 3.483162 4.524371 0.000000 20 H 4.717245 4.762694 3.437292 7.569362 0.000000 21 H 5.712352 3.461992 2.282396 5.628652 3.344138 22 H 2.537167 4.969529 4.780787 7.551136 3.340390 23 H 2.322556 3.351051 4.822837 6.282924 4.318671 21 22 23 21 H 0.000000 22 H 5.760563 0.000000 23 H 5.394720 2.629129 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.280240 0.903693 0.162394 2 6 0 1.777899 -0.326506 -0.592743 3 6 0 0.907411 -1.548997 -0.247321 4 8 0 -0.442663 -1.284574 -0.518488 5 6 0 -1.005980 -0.194740 0.236334 6 6 0 -0.229411 1.110103 0.000279 7 6 0 -2.453861 -0.110582 -0.152161 8 8 0 -3.133492 -1.195167 0.099493 9 8 0 1.920627 2.093616 -0.301846 10 8 0 -0.686251 2.077883 0.936620 11 8 0 3.148764 -0.544856 -0.233848 12 8 0 -2.957977 0.887542 -0.654664 13 8 0 1.050335 -1.869125 1.131525 14 1 0 1.502185 0.769515 1.229121 15 1 0 1.713113 -0.129921 -1.672069 16 1 0 1.202534 -2.414020 -0.857182 17 1 0 -0.958917 -0.437092 1.307611 18 1 0 -0.426135 1.460890 -1.021512 19 1 0 -4.048542 -1.107403 -0.154345 20 1 0 2.876834 1.947425 -0.203798 21 1 0 -0.189057 2.890463 0.741850 22 1 0 3.475468 -1.290242 -0.767139 23 1 0 1.999977 -2.010002 1.286441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2324850 0.6245751 0.4640625 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 921.6877464181 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.172777130 A.U. after 12 cycles Convg = 0.6024D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.033279308 RMS 0.004524927 Step number 3 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.97D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00439 0.00577 0.01115 0.01270 0.01306 Eigenvalues --- 0.01314 0.01345 0.01365 0.02015 0.02872 Eigenvalues --- 0.03104 0.03994 0.04467 0.04677 0.04786 Eigenvalues --- 0.05010 0.05345 0.05402 0.05643 0.06717 Eigenvalues --- 0.06999 0.07098 0.07265 0.08524 0.09238 Eigenvalues --- 0.10704 0.11516 0.14730 0.15051 0.16000 Eigenvalues --- 0.16000 0.16008 0.16277 0.16719 0.17407 Eigenvalues --- 0.18772 0.19725 0.19973 0.24264 0.25641 Eigenvalues --- 0.26782 0.26873 0.27318 0.29532 0.34145 Eigenvalues --- 0.34306 0.34324 0.34347 0.34412 0.36051 Eigenvalues --- 0.37673 0.38723 0.41125 0.41152 0.41317 Eigenvalues --- 0.42331 0.51304 0.51384 0.51429 0.51508 Eigenvalues --- 0.64952 0.83884 1.005601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.767 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.64675 -1.64675 Cosine: 0.767 > 0.500 Length: 1.299 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.06027862 RMS(Int)= 0.00397572 Iteration 2 RMS(Cart)= 0.00408738 RMS(Int)= 0.00046553 Iteration 3 RMS(Cart)= 0.00002774 RMS(Int)= 0.00046503 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046503 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88534 -0.00330 -0.01710 0.00599 -0.01173 2.87361 R2 2.89562 -0.00224 -0.00884 -0.00066 -0.00987 2.88575 R3 2.70008 -0.00119 0.00091 -0.00659 -0.00568 2.69440 R4 2.07454 0.00052 0.00181 -0.00056 0.00125 2.07580 R5 2.91015 -0.00150 -0.00833 0.00460 -0.00383 2.90632 R6 2.70947 0.00056 0.00256 -0.00207 0.00049 2.70996 R7 2.07680 0.00058 0.00209 -0.00101 0.00108 2.07788 R8 2.64977 -0.00625 -0.01715 0.00539 -0.01138 2.63838 R9 2.68855 -0.00332 -0.00129 -0.01265 -0.01393 2.67461 R10 2.07637 0.00126 0.00298 0.00158 0.00456 2.08093 R11 2.72201 -0.00095 0.00206 -0.00391 -0.00124 2.72077 R12 2.90391 -0.00403 -0.00903 -0.00701 -0.01589 2.88802 R13 2.83734 0.01241 0.02626 0.01502 0.04127 2.87861 R14 2.07748 -0.00053 -0.00019 -0.00343 -0.00362 2.07386 R15 2.68716 -0.00211 -0.00290 -0.00426 -0.00716 2.68000 R16 2.07509 0.00073 0.00190 0.00044 0.00234 2.07744 R17 2.46503 0.03328 0.02742 0.02811 0.05554 2.52057 R18 2.31666 -0.01584 -0.01453 -0.00910 -0.02363 2.29303 R19 1.80214 0.01971 0.02122 0.01647 0.03769 1.83983 R20 1.83733 -0.00145 -0.00249 -0.00093 -0.00343 1.83390 R21 1.83743 -0.00140 -0.00265 -0.00051 -0.00316 1.83427 R22 1.83871 -0.00188 -0.00292 -0.00191 -0.00483 1.83388 R23 1.83767 -0.00069 -0.00275 0.00224 -0.00051 1.83716 A1 1.95771 -0.00070 -0.01942 0.00570 -0.01598 1.94172 A2 1.94359 0.00164 0.01280 -0.00343 0.00991 1.95350 A3 1.89252 -0.00017 -0.00117 0.00448 0.00328 1.89580 A4 1.87026 -0.00191 -0.00505 -0.00539 -0.00945 1.86082 A5 1.89489 0.00008 -0.00477 -0.00303 -0.00735 1.88755 A6 1.90381 0.00109 0.01869 0.00149 0.01964 1.92345 A7 1.92242 -0.00005 -0.02375 0.01738 -0.00844 1.91398 A8 1.88655 -0.00200 -0.00719 -0.01830 -0.02484 1.86171 A9 1.89904 0.00002 -0.00234 0.01223 0.01032 1.90936 A10 1.94273 0.00043 0.00729 -0.01542 -0.00816 1.93457 A11 1.90600 0.00015 0.00822 -0.00485 0.00361 1.90961 A12 1.90650 0.00144 0.01824 0.00954 0.02749 1.93399 A13 1.92962 0.00021 -0.01217 0.02341 0.01015 1.93977 A14 1.91689 0.00079 0.01289 -0.00535 0.00745 1.92434 A15 1.92691 0.00062 0.00151 -0.00193 -0.00067 1.92624 A16 1.90348 0.00003 0.00066 0.01617 0.01678 1.92026 A17 1.87521 -0.00295 -0.02720 -0.01371 -0.04051 1.83470 A18 1.91113 0.00124 0.02455 -0.01880 0.00559 1.91671 A19 2.00191 -0.00208 -0.00282 0.01099 0.00727 2.00918 A20 1.94371 0.00183 0.00574 -0.00342 0.00109 1.94480 A21 1.85870 -0.00144 -0.01384 -0.00793 -0.02182 1.83688 A22 1.90404 0.00032 0.00919 0.00960 0.01882 1.92286 A23 1.98229 -0.00263 -0.01235 -0.01329 -0.02564 1.95666 A24 1.89151 0.00004 0.00221 0.00860 0.01083 1.90234 A25 1.88155 0.00197 0.01010 0.00742 0.01772 1.89927 A26 1.94685 -0.00154 -0.01689 -0.00452 -0.02295 1.92390 A27 1.91615 0.00113 -0.00294 0.00900 0.00586 1.92201 A28 1.89440 0.00025 0.00582 0.00360 0.00956 1.90396 A29 1.89062 -0.00152 -0.01082 -0.00690 -0.01735 1.87327 A30 1.90039 0.00056 0.00329 0.00152 0.00523 1.90562 A31 1.91532 0.00116 0.02275 -0.00279 0.01966 1.93498 A32 1.98876 -0.01024 -0.02612 -0.01650 -0.04264 1.94613 A33 2.15105 0.00503 0.02524 0.00454 0.02977 2.18081 A34 2.14336 0.00521 0.00092 0.01197 0.01288 2.15624 A35 1.95202 -0.01469 -0.06911 -0.03042 -0.09953 1.85248 A36 1.85751 0.00017 0.00373 -0.00326 0.00047 1.85798 A37 1.84688 0.00029 0.00184 0.00128 0.00312 1.85000 A38 1.87602 0.00185 0.00843 0.00167 0.01010 1.88612 A39 1.85990 0.00022 0.00955 -0.01646 -0.00691 1.85299 D1 -0.87664 -0.00114 -0.09850 0.04437 -0.05359 -0.93023 D2 -3.00260 -0.00037 -0.08795 0.06428 -0.02363 -3.02623 D3 1.21213 -0.00097 -0.10437 0.05642 -0.04794 1.16418 D4 -2.97265 0.00066 -0.08768 0.04974 -0.03741 -3.01005 D5 1.18458 0.00143 -0.07713 0.06965 -0.00745 1.17713 D6 -0.88388 0.00083 -0.09356 0.06179 -0.03176 -0.91564 D7 1.21576 -0.00159 -0.11754 0.04709 -0.07029 1.14547 D8 -0.91020 -0.00082 -0.10699 0.06700 -0.04034 -0.95053 D9 -2.97866 -0.00142 -0.12342 0.05915 -0.06464 -3.04331 D10 0.82886 0.00067 0.06742 0.01424 0.08106 0.90992 D11 2.92474 -0.00148 0.04056 0.00866 0.04883 2.97357 D12 -1.26490 0.00076 0.06993 0.01279 0.08258 -1.18232 D13 2.96702 0.00097 0.06767 0.00987 0.07726 3.04429 D14 -1.22028 -0.00117 0.04081 0.00429 0.04503 -1.17525 D15 0.87326 0.00106 0.07018 0.00842 0.07879 0.95205 D16 -1.26215 0.00126 0.08447 0.00712 0.09144 -1.17071 D17 0.83373 -0.00088 0.05761 0.00154 0.05921 0.89294 D18 2.92727 0.00135 0.08697 0.00568 0.09297 3.02024 D19 -0.98372 -0.00128 -0.03852 0.00303 -0.03654 -1.02026 D20 -3.13064 -0.00015 -0.01907 0.00167 -0.01655 3.13599 D21 1.10437 0.00024 -0.02052 0.00743 -0.01290 1.09147 D22 0.97804 0.00215 0.07153 -0.08074 -0.00984 0.96820 D23 -1.12333 0.00146 0.07005 -0.11233 -0.04259 -1.16593 D24 3.05070 -0.00098 0.03065 -0.08421 -0.05402 2.99667 D25 3.07031 -0.00011 0.05139 -0.10216 -0.05111 3.01920 D26 0.96894 -0.00080 0.04992 -0.13376 -0.08387 0.88507 D27 -1.14021 -0.00325 0.01052 -0.10564 -0.09530 -1.23552 D28 -1.10650 0.00206 0.08377 -0.10328 -0.01956 -1.12606 D29 3.07532 0.00137 0.08230 -0.13487 -0.05232 3.02300 D30 0.96616 -0.00107 0.04290 -0.10676 -0.06375 0.90241 D31 -3.07175 0.00178 0.07341 0.06977 0.14272 -2.92903 D32 1.09804 0.00288 0.10309 0.06970 0.17343 1.27147 D33 -1.00805 0.00146 0.07672 0.07928 0.15582 -0.85222 D34 -1.06953 -0.00023 -0.00708 0.05592 0.04899 -1.02054 D35 1.03984 0.00091 0.00171 0.07436 0.07611 1.11595 D36 3.10985 0.00073 0.01599 0.05307 0.06878 -3.10456 D37 -0.98570 0.00188 0.07306 0.12501 0.19764 -0.78806 D38 -3.10283 0.00110 0.07960 0.08928 0.16919 -2.93364 D39 1.13295 0.00393 0.09789 0.10722 0.20523 1.33818 D40 1.01140 0.00124 -0.02092 0.00495 -0.01619 0.99522 D41 -3.10202 -0.00185 -0.04214 -0.01907 -0.06124 3.11993 D42 -1.07566 -0.00015 -0.03300 -0.00980 -0.04293 -1.11858 D43 -0.85934 -0.00128 -0.00746 -0.04068 -0.04754 -0.90688 D44 -2.97018 -0.00072 0.01442 -0.04450 -0.03005 -3.00023 D45 1.23089 -0.00156 -0.00857 -0.03803 -0.04654 1.18435 D46 -2.95766 0.00111 0.01519 -0.01847 -0.00290 -2.96055 D47 1.21468 0.00166 0.03707 -0.02228 0.01459 1.22928 D48 -0.86743 0.00083 0.01408 -0.01581 -0.00189 -0.86932 D49 1.23515 0.00026 0.00870 -0.02538 -0.01629 1.21886 D50 -0.87570 0.00082 0.03058 -0.02920 0.00120 -0.87450 D51 -2.95781 -0.00002 0.00759 -0.02272 -0.01528 -2.97310 D52 1.04544 0.00083 0.02261 0.04341 0.06577 1.11121 D53 -2.10221 0.00091 0.02767 0.04727 0.07473 -2.02748 D54 -3.09199 0.00044 0.01179 0.02499 0.03699 -3.05499 D55 0.04355 0.00053 0.01685 0.02885 0.04596 0.08951 D56 -0.99595 0.00021 0.01392 0.03263 0.04652 -0.94944 D57 2.13959 0.00030 0.01898 0.03649 0.05548 2.19507 D58 1.03486 0.00127 0.02118 -0.01200 0.00980 1.04466 D59 -3.11857 -0.00089 -0.00857 -0.01637 -0.02540 3.13922 D60 -1.04589 -0.00044 0.00213 -0.02021 -0.01824 -1.06413 D61 3.13642 0.00035 0.00618 0.00868 0.01480 -3.13197 D62 0.00085 0.00026 0.00098 0.00487 0.00591 0.00676 Item Value Threshold Converged? Maximum Force 0.033279 0.002500 NO RMS Force 0.004525 0.001667 NO Maximum Displacement 0.209174 0.010000 NO RMS Displacement 0.059876 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520649 0.000000 3 C 2.500315 1.537958 0.000000 4 O 2.855034 2.421457 1.396172 0.000000 5 C 2.506326 2.892270 2.393481 1.439769 0.000000 6 C 1.527075 2.515510 2.894152 2.452824 1.528276 7 C 3.864999 4.243467 3.659553 2.355164 1.523297 8 O 4.867780 5.035240 4.079720 2.767028 2.364143 9 O 1.425813 2.442256 3.775311 4.137090 3.727036 10 O 2.415241 3.753448 4.135895 3.654579 2.374476 11 O 2.370619 1.434050 2.447707 3.669823 4.165612 12 O 4.318619 4.852330 4.560749 3.298761 2.431183 13 O 2.960677 2.424003 1.415344 2.303405 2.855568 14 H 1.098464 2.141433 2.764750 3.254025 2.780089 15 H 2.152235 1.099566 2.167599 2.720787 3.309589 16 H 3.458427 2.180982 1.101183 1.990978 3.296105 17 H 2.816045 3.340827 2.708016 2.089742 1.097438 18 H 2.153721 2.813412 3.335384 2.767696 2.155997 19 H 5.665160 5.872166 4.976691 3.619811 3.195631 20 H 1.938709 2.574637 4.013920 4.656330 4.427149 21 H 2.543938 3.984711 4.677119 4.356951 3.210155 22 H 3.211671 1.965056 2.709893 3.991143 4.750378 23 H 3.086726 2.444457 1.927344 3.110126 3.646837 6 7 8 9 10 6 C 0.000000 7 C 2.531479 0.000000 8 O 3.706836 1.333826 0.000000 9 O 2.368589 4.884790 6.034319 0.000000 10 O 1.418193 2.985877 4.136213 2.847366 0.000000 11 O 3.738322 5.598820 6.311786 2.883765 4.770696 12 O 2.827208 1.213421 2.245026 5.046755 3.041468 13 O 3.496900 4.201562 4.406825 4.302704 4.411619 14 H 2.140924 4.225398 5.070577 2.078813 2.583697 15 H 2.807890 4.404988 5.277467 2.646058 4.136344 16 H 3.863104 4.339678 4.588475 4.595328 5.171812 17 H 2.152178 2.145553 2.591813 4.107655 2.536563 18 H 1.099331 2.691470 3.965288 2.561917 2.080973 19 H 4.384513 1.857134 0.973595 6.737983 4.693329 20 H 3.209321 5.699605 6.777614 0.970460 3.705945 21 H 1.926702 3.836967 5.049698 2.448105 0.970656 22 H 4.457536 6.106412 6.735563 3.676605 5.603401 23 H 3.989613 5.071549 5.362350 4.253020 4.874490 11 12 13 14 15 11 O 0.000000 12 O 6.250815 0.000000 13 O 2.783535 5.250378 0.000000 14 H 2.553292 4.831198 2.658184 0.000000 15 H 2.094260 4.817120 3.361816 3.051312 0.000000 16 H 2.804145 5.222892 2.067047 3.792923 2.458255 17 H 4.374162 3.145402 2.584990 2.643133 4.020100 18 H 4.120188 2.617437 4.253020 3.047784 2.659961 19 H 7.194039 2.276246 5.374089 5.929527 6.008203 20 H 2.494007 5.954268 4.416526 2.317486 2.857173 21 H 4.865130 3.714829 5.016428 2.801389 4.268287 22 H 0.970449 6.771903 3.183121 3.489238 2.275404 23 H 2.263072 6.058317 0.972183 2.681673 3.442167 16 17 18 19 20 16 H 0.000000 17 H 3.678851 0.000000 18 H 4.109441 3.054003 0.000000 19 H 5.425520 3.485970 4.487173 0.000000 20 H 4.738131 4.707158 3.458738 7.535146 0.000000 21 H 5.689379 3.438158 2.304479 5.566162 3.308878 22 H 2.669644 5.038853 4.701647 7.601152 3.265900 23 H 2.395897 3.384445 4.733492 6.328454 4.149818 21 22 23 21 H 0.000000 22 H 5.718177 0.000000 23 H 5.340204 2.638243 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267385 0.891641 0.180545 2 6 0 1.759073 -0.308236 -0.613753 3 6 0 0.906549 -1.541183 -0.269718 4 8 0 -0.450357 -1.290376 -0.482315 5 6 0 -0.992916 -0.187750 0.267873 6 6 0 -0.231864 1.107315 -0.013610 7 6 0 -2.454046 -0.097175 -0.153229 8 8 0 -3.131714 -1.192353 0.193819 9 8 0 1.908924 2.098364 -0.225894 10 8 0 -0.706658 2.083269 0.899273 11 8 0 3.128480 -0.514783 -0.241511 12 8 0 -2.952931 0.843962 -0.734405 13 8 0 1.123209 -1.927119 1.074644 14 1 0 1.450895 0.705128 1.247391 15 1 0 1.674580 -0.093953 -1.688923 16 1 0 1.152973 -2.377345 -0.942556 17 1 0 -0.947020 -0.402570 1.343102 18 1 0 -0.418967 1.418002 -1.051394 19 1 0 -4.044096 -1.056031 -0.117410 20 1 0 2.860830 1.960589 -0.096722 21 1 0 -0.210432 2.894671 0.705473 22 1 0 3.519315 -1.143655 -0.868838 23 1 0 2.085215 -1.900208 1.212342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2340367 0.6266996 0.4645608 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 922.7315535591 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.179313775 A.U. after 12 cycles Convg = 0.7251D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011859157 RMS 0.001358034 Step number 4 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.60D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00487 0.00585 0.00923 0.01242 0.01306 Eigenvalues --- 0.01314 0.01345 0.01367 0.02003 0.02931 Eigenvalues --- 0.03154 0.03992 0.04668 0.04868 0.04922 Eigenvalues --- 0.05145 0.05377 0.05499 0.05767 0.06637 Eigenvalues --- 0.06855 0.07009 0.07082 0.08423 0.09306 Eigenvalues --- 0.10497 0.11350 0.14684 0.15810 0.16000 Eigenvalues --- 0.16008 0.16100 0.16347 0.16981 0.17591 Eigenvalues --- 0.18639 0.19732 0.19870 0.24558 0.25621 Eigenvalues --- 0.26726 0.26956 0.27523 0.29938 0.34138 Eigenvalues --- 0.34310 0.34319 0.34347 0.34424 0.36198 Eigenvalues --- 0.37673 0.39439 0.41134 0.41155 0.41327 Eigenvalues --- 0.42417 0.51331 0.51395 0.51435 0.51700 Eigenvalues --- 0.65164 0.83274 1.005311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.921 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.33445 -0.33445 Cosine: 0.921 > 0.500 Length: 1.085 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.05527265 RMS(Int)= 0.00435466 Iteration 2 RMS(Cart)= 0.00415819 RMS(Int)= 0.00010717 Iteration 3 RMS(Cart)= 0.00004352 RMS(Int)= 0.00009734 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009734 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87361 0.00091 -0.00392 0.00532 0.00130 2.87491 R2 2.88575 0.00077 -0.00330 0.00651 0.00314 2.88889 R3 2.69440 -0.00031 -0.00190 -0.00104 -0.00294 2.69146 R4 2.07580 0.00031 0.00042 0.00092 0.00134 2.07714 R5 2.90632 0.00113 -0.00128 0.00444 0.00317 2.90949 R6 2.70996 0.00151 0.00016 0.00454 0.00470 2.71466 R7 2.07788 -0.00071 0.00036 -0.00310 -0.00274 2.07514 R8 2.63838 0.00089 -0.00381 0.00481 0.00107 2.63946 R9 2.67461 -0.00178 -0.00466 -0.00534 -0.01000 2.66461 R10 2.08093 0.00027 0.00153 0.00060 0.00213 2.08306 R11 2.72077 -0.00075 -0.00041 -0.00151 -0.00183 2.71894 R12 2.88802 0.00111 -0.00531 0.00970 0.00438 2.89241 R13 2.87861 0.00302 0.01380 0.00671 0.02052 2.89913 R14 2.07386 -0.00031 -0.00121 -0.00120 -0.00241 2.07145 R15 2.68000 -0.00003 -0.00240 0.00038 -0.00202 2.67798 R16 2.07744 -0.00006 0.00078 -0.00052 0.00026 2.07770 R17 2.52057 0.01186 0.01857 0.01420 0.03278 2.55334 R18 2.29303 -0.00487 -0.00790 -0.00475 -0.01266 2.28038 R19 1.83983 0.00251 0.01260 0.00219 0.01480 1.85463 R20 1.83390 0.00039 -0.00115 0.00135 0.00020 1.83411 R21 1.83427 0.00033 -0.00106 0.00119 0.00013 1.83441 R22 1.83388 0.00045 -0.00161 0.00157 -0.00004 1.83384 R23 1.83716 0.00104 -0.00017 0.00302 0.00285 1.84001 A1 1.94172 -0.00016 -0.00535 -0.00061 -0.00640 1.93532 A2 1.95350 -0.00002 0.00331 0.00057 0.00398 1.95748 A3 1.89580 -0.00022 0.00110 -0.00683 -0.00578 1.89002 A4 1.86082 0.00044 -0.00316 0.00922 0.00624 1.86706 A5 1.88755 -0.00014 -0.00246 -0.00182 -0.00424 1.88331 A6 1.92345 0.00010 0.00657 -0.00036 0.00612 1.92957 A7 1.91398 0.00004 -0.00282 0.00024 -0.00294 1.91104 A8 1.86171 0.00050 -0.00831 0.01112 0.00287 1.86458 A9 1.90936 -0.00035 0.00345 -0.00514 -0.00161 1.90775 A10 1.93457 -0.00033 -0.00273 -0.00035 -0.00312 1.93145 A11 1.90961 0.00035 0.00121 0.00233 0.00361 1.91321 A12 1.93399 -0.00022 0.00919 -0.00812 0.00106 1.93506 A13 1.93977 0.00011 0.00340 -0.01105 -0.00791 1.93186 A14 1.92434 -0.00065 0.00249 -0.00807 -0.00572 1.91862 A15 1.92624 0.00009 -0.00022 0.00574 0.00542 1.93167 A16 1.92026 -0.00048 0.00561 -0.01190 -0.00642 1.91384 A17 1.83470 -0.00056 -0.01355 0.00128 -0.01214 1.82256 A18 1.91671 0.00153 0.00187 0.02497 0.02682 1.94353 A19 2.00918 -0.00023 0.00243 -0.00248 -0.00024 2.00894 A20 1.94480 0.00065 0.00037 0.00856 0.00854 1.95334 A21 1.83688 -0.00076 -0.00730 -0.00527 -0.01258 1.82430 A22 1.92286 -0.00009 0.00629 -0.00427 0.00201 1.92487 A23 1.95666 0.00014 -0.00857 0.00241 -0.00615 1.95050 A24 1.90234 -0.00014 0.00362 -0.00014 0.00348 1.90582 A25 1.89927 0.00018 0.00593 -0.00173 0.00427 1.90354 A26 1.92390 -0.00018 -0.00768 0.00527 -0.00272 1.92117 A27 1.92201 -0.00007 0.00196 -0.00040 0.00149 1.92350 A28 1.90396 0.00009 0.00320 -0.00229 0.00091 1.90487 A29 1.87327 0.00018 -0.00580 0.00295 -0.00276 1.87051 A30 1.90562 -0.00022 0.00175 -0.00555 -0.00370 1.90192 A31 1.93498 0.00021 0.00658 0.00012 0.00662 1.94160 A32 1.94613 -0.00083 -0.01426 0.00087 -0.01344 1.93269 A33 2.18081 0.00160 0.00995 0.00557 0.01547 2.19629 A34 2.15624 -0.00078 0.00431 -0.00648 -0.00221 2.15403 A35 1.85248 0.00084 -0.03329 0.01990 -0.01339 1.83909 A36 1.85798 0.00069 0.00016 0.00533 0.00549 1.86346 A37 1.85000 0.00058 0.00104 0.00468 0.00572 1.85572 A38 1.88612 0.00116 0.00338 0.00786 0.01124 1.89735 A39 1.85299 -0.00072 -0.00231 -0.00750 -0.00980 1.84319 D1 -0.93023 0.00015 -0.01792 -0.00543 -0.02327 -0.95349 D2 -3.02623 0.00022 -0.00790 -0.01167 -0.01959 -3.04582 D3 1.16418 0.00038 -0.01603 -0.00559 -0.02164 1.14255 D4 -3.01005 -0.00030 -0.01251 -0.01710 -0.02950 -3.03956 D5 1.17713 -0.00022 -0.00249 -0.02334 -0.02583 1.15130 D6 -0.91564 -0.00006 -0.01062 -0.01726 -0.02787 -0.94352 D7 1.14547 -0.00026 -0.02351 -0.01234 -0.03581 1.10966 D8 -0.95053 -0.00019 -0.01349 -0.01858 -0.03213 -0.98267 D9 -3.04331 -0.00003 -0.02162 -0.01250 -0.03418 -3.07748 D10 0.90992 -0.00035 0.02711 -0.02483 0.00218 0.91210 D11 2.97357 -0.00029 0.01633 -0.01822 -0.00196 2.97161 D12 -1.18232 -0.00002 0.02762 -0.01980 0.00781 -1.17450 D13 3.04429 -0.00018 0.02584 -0.01852 0.00727 3.05156 D14 -1.17525 -0.00012 0.01506 -0.01190 0.00313 -1.17212 D15 0.95205 0.00015 0.02635 -0.01349 0.01290 0.96495 D16 -1.17071 0.00010 0.03058 -0.01495 0.01559 -1.15512 D17 0.89294 0.00016 0.01980 -0.00834 0.01145 0.90439 D18 3.02024 0.00043 0.03109 -0.00992 0.02122 3.04146 D19 -1.02026 -0.00006 -0.01222 -0.00618 -0.01859 -1.03885 D20 3.13599 -0.00015 -0.00554 -0.01185 -0.01723 3.11876 D21 1.09147 -0.00028 -0.00431 -0.01472 -0.01901 1.07246 D22 0.96820 -0.00009 -0.00329 0.02669 0.02331 0.99151 D23 -1.16593 0.00089 -0.01425 0.05489 0.04055 -1.12537 D24 2.99667 -0.00066 -0.01807 0.02512 0.00695 3.00362 D25 3.01920 0.00035 -0.01709 0.04028 0.02316 3.04236 D26 0.88507 0.00133 -0.02805 0.06848 0.04041 0.92548 D27 -1.23552 -0.00022 -0.03187 0.03870 0.00680 -1.22871 D28 -1.12606 0.00009 -0.00654 0.03141 0.02487 -1.10119 D29 3.02300 0.00108 -0.01750 0.05961 0.04212 3.06512 D30 0.90241 -0.00047 -0.02132 0.02984 0.00851 0.91093 D31 -2.92903 0.00120 0.04773 0.08966 0.13736 -2.79167 D32 1.27147 0.00103 0.05800 0.08284 0.14091 1.41238 D33 -0.85222 0.00096 0.05211 0.08566 0.13774 -0.71448 D34 -1.02054 0.00022 0.01638 -0.01942 -0.00305 -1.02359 D35 1.11595 -0.00086 0.02546 -0.04533 -0.01984 1.09611 D36 -3.10456 0.00039 0.02300 -0.02121 0.00170 -3.10286 D37 -0.78806 0.00130 0.06610 0.13335 0.19940 -0.58866 D38 -2.93364 0.00192 0.05658 0.16075 0.21733 -2.71631 D39 1.33818 0.00200 0.06864 0.15169 0.22039 1.55857 D40 0.99522 -0.00002 -0.00541 -0.00492 -0.01037 0.98484 D41 3.11993 0.00004 -0.02048 -0.00049 -0.02099 3.09893 D42 -1.11858 -0.00021 -0.01436 -0.00754 -0.02194 -1.14052 D43 -0.90688 -0.00013 -0.01590 0.02710 0.01132 -0.89556 D44 -3.00023 -0.00005 -0.01005 0.02279 0.01273 -2.98750 D45 1.18435 -0.00027 -0.01556 0.02404 0.00848 1.19284 D46 -2.96055 0.00031 -0.00097 0.02648 0.02560 -2.93495 D47 1.22928 0.00039 0.00488 0.02217 0.02701 1.25628 D48 -0.86932 0.00017 -0.00063 0.02343 0.02276 -0.84656 D49 1.21886 0.00008 -0.00545 0.02721 0.02186 1.24071 D50 -0.87450 0.00016 0.00040 0.02289 0.02326 -0.85123 D51 -2.97310 -0.00006 -0.00511 0.02415 0.01902 -2.95408 D52 1.11121 0.00027 0.02200 0.04698 0.06885 1.18006 D53 -2.02748 0.00049 0.02499 0.06124 0.08618 -1.94130 D54 -3.05499 0.00065 0.01237 0.05540 0.06783 -2.98716 D55 0.08951 0.00087 0.01537 0.06966 0.08515 0.17467 D56 -0.94944 0.00070 0.01556 0.05560 0.07112 -0.87831 D57 2.19507 0.00092 0.01856 0.06986 0.08845 2.28351 D58 1.04466 -0.00010 0.00328 -0.02687 -0.02345 1.02121 D59 3.13922 -0.00025 -0.00849 -0.01895 -0.02755 3.11167 D60 -1.06413 -0.00030 -0.00610 -0.02381 -0.02996 -1.09409 D61 -3.13197 0.00035 0.00495 0.01425 0.01910 -3.11287 D62 0.00676 0.00013 0.00198 0.00024 0.00231 0.00907 Item Value Threshold Converged? Maximum Force 0.011859 0.002500 NO RMS Force 0.001358 0.001667 YES Maximum Displacement 0.395487 0.010000 NO RMS Displacement 0.056252 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521337 0.000000 3 C 2.499660 1.539638 0.000000 4 O 2.857958 2.416769 1.396740 0.000000 5 C 2.507206 2.885705 2.392953 1.438803 0.000000 6 C 1.528735 2.511927 2.898937 2.461091 1.530596 7 C 3.870655 4.231094 3.660111 2.351801 1.534155 8 O 4.881997 5.053538 4.109244 2.798028 2.376361 9 O 1.424257 2.444839 3.777844 4.147008 3.731435 10 O 2.417024 3.751241 4.133736 3.656111 2.373137 11 O 2.375675 1.436538 2.448493 3.668932 4.170747 12 O 4.330380 4.814146 4.532008 3.263680 2.444926 13 O 2.926836 2.416335 1.410050 2.294340 2.834931 14 H 1.099175 2.138274 2.740899 3.235874 2.769160 15 H 2.150577 1.098118 2.170648 2.706025 3.285457 16 H 3.462228 2.187250 1.102310 1.983196 3.289895 17 H 2.829418 3.354296 2.717908 2.089351 1.096162 18 H 2.155949 2.805739 3.342951 2.778431 2.155407 19 H 5.680794 5.879520 4.995601 3.636527 3.210976 20 H 1.941168 2.590345 4.020404 4.668891 4.432296 21 H 2.539619 3.982057 4.674782 4.364176 3.212081 22 H 3.204501 1.974778 2.784190 4.039515 4.786005 23 H 2.886407 2.354268 1.917046 3.073152 3.529655 6 7 8 9 10 6 C 0.000000 7 C 2.537132 0.000000 8 O 3.717967 1.351171 0.000000 9 O 2.374210 4.893853 6.052684 0.000000 10 O 1.417126 3.001384 4.126538 2.853495 0.000000 11 O 3.741969 5.599436 6.339433 2.876803 4.779340 12 O 2.850208 1.206723 2.253384 5.068625 3.123187 13 O 3.468739 4.198469 4.419143 4.265542 4.370204 14 H 2.139735 4.230134 5.064008 2.082321 2.587392 15 H 2.790451 4.362609 5.281158 2.659506 4.122777 16 H 3.867866 4.326227 4.614438 4.605966 5.170333 17 H 2.155823 2.157265 2.572566 4.117625 2.527985 18 H 1.099472 2.680189 3.981669 2.576105 2.084773 19 H 4.398797 1.868668 0.981427 6.758508 4.702020 20 H 3.216093 5.710039 6.797645 0.970567 3.708147 21 H 1.929741 3.858169 5.049811 2.450628 0.970726 22 H 4.455197 6.127320 6.814213 3.615921 5.602758 23 H 3.815675 4.989472 5.331365 4.044057 4.662349 11 12 13 14 15 11 O 0.000000 12 O 6.226659 0.000000 13 O 2.794149 5.232869 0.000000 14 H 2.568322 4.860112 2.595352 0.000000 15 H 2.096065 4.731962 3.356880 3.048271 0.000000 16 H 2.805940 5.165352 2.082159 3.774411 2.470716 17 H 4.407053 3.179501 2.576094 2.645933 4.014825 18 H 4.114032 2.599371 4.230957 3.048791 2.636412 19 H 7.212131 2.276740 5.387949 5.933903 5.992440 20 H 2.496452 5.973862 4.381973 2.318958 2.894401 21 H 4.865191 3.803202 4.965657 2.795550 4.264171 22 H 0.970427 6.734910 3.303853 3.513594 2.246834 23 H 2.216297 5.949014 0.973693 2.423325 3.386992 16 17 18 19 20 16 H 0.000000 17 H 3.682282 0.000000 18 H 4.117272 3.053403 0.000000 19 H 5.433248 3.485014 4.497061 0.000000 20 H 4.756400 4.718221 3.476003 7.557016 0.000000 21 H 5.691857 3.428085 2.324491 5.584432 3.303463 22 H 2.758483 5.118147 4.669367 7.658511 3.208004 23 H 2.491781 3.272298 4.584945 6.299646 3.949978 21 22 23 21 H 0.000000 22 H 5.692556 0.000000 23 H 5.103847 2.780597 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282120 0.871398 0.183252 2 6 0 1.743173 -0.332862 -0.623998 3 6 0 0.886867 -1.557762 -0.254072 4 8 0 -0.468682 -1.293258 -0.462411 5 6 0 -0.993545 -0.176689 0.277822 6 6 0 -0.216079 1.111412 -0.003365 7 6 0 -2.455626 -0.068549 -0.174127 8 8 0 -3.168695 -1.133375 0.254057 9 8 0 1.947066 2.067997 -0.209823 10 8 0 -0.674162 2.086131 0.917682 11 8 0 3.121326 -0.557125 -0.286297 12 8 0 -2.925474 0.821839 -0.839434 13 8 0 1.100572 -1.903501 1.096127 14 1 0 1.460892 0.662260 1.247435 15 1 0 1.633093 -0.115850 -1.694817 16 1 0 1.107794 -2.404041 -0.924960 17 1 0 -0.965839 -0.386900 1.353282 18 1 0 -0.404728 1.423601 -1.040566 19 1 0 -4.074838 -0.998201 -0.097842 20 1 0 2.896052 1.919747 -0.070368 21 1 0 -0.154645 2.888195 0.747081 22 1 0 3.531279 -1.087978 -0.987626 23 1 0 2.033865 -1.692180 1.276089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2370483 0.6220813 0.4666674 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 922.3839424151 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.180368011 A.U. after 12 cycles Convg = 0.7605D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004728336 RMS 0.000946660 Step number 5 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.42D-01 RLast= 5.09D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00480 0.00597 0.00845 0.01271 0.01306 Eigenvalues --- 0.01314 0.01342 0.01525 0.02010 0.02954 Eigenvalues --- 0.03148 0.03989 0.04694 0.04916 0.04981 Eigenvalues --- 0.05157 0.05367 0.05535 0.05796 0.06625 Eigenvalues --- 0.06934 0.07019 0.07415 0.08452 0.09461 Eigenvalues --- 0.10574 0.11320 0.14628 0.15983 0.16004 Eigenvalues --- 0.16039 0.16250 0.16317 0.16937 0.17565 Eigenvalues --- 0.18530 0.19736 0.20113 0.24706 0.25644 Eigenvalues --- 0.26732 0.26961 0.27512 0.30080 0.34165 Eigenvalues --- 0.34310 0.34336 0.34377 0.34424 0.36500 Eigenvalues --- 0.37680 0.40118 0.41113 0.41181 0.41553 Eigenvalues --- 0.42343 0.51316 0.51402 0.51437 0.51652 Eigenvalues --- 0.66964 0.82089 1.007271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.500 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.68581 0.44214 -0.12795 Cosine: 0.953 > 0.840 Length: 0.933 GDIIS step was calculated using 3 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.03533852 RMS(Int)= 0.00043067 Iteration 2 RMS(Cart)= 0.00063815 RMS(Int)= 0.00006744 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00006744 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87491 0.00097 -0.00191 0.00638 0.00441 2.87932 R2 2.88889 -0.00000 -0.00225 0.00010 -0.00219 2.88670 R3 2.69146 -0.00115 0.00020 -0.00178 -0.00158 2.68988 R4 2.07714 0.00009 -0.00026 0.00094 0.00067 2.07781 R5 2.90949 0.00079 -0.00149 0.00621 0.00471 2.91420 R6 2.71466 -0.00029 -0.00141 0.00229 0.00088 2.71554 R7 2.07514 -0.00029 0.00100 -0.00169 -0.00069 2.07445 R8 2.63946 0.00473 -0.00179 0.00890 0.00715 2.64661 R9 2.66461 0.00089 0.00136 -0.00008 0.00128 2.66589 R10 2.08306 -0.00109 -0.00009 -0.00170 -0.00178 2.08128 R11 2.71894 -0.00084 0.00042 -0.00447 -0.00400 2.71494 R12 2.89241 -0.00000 -0.00341 0.00019 -0.00320 2.88921 R13 2.89913 -0.00245 -0.00117 0.00055 -0.00061 2.89852 R14 2.07145 -0.00013 0.00029 -0.00039 -0.00010 2.07135 R15 2.67798 0.00012 -0.00028 0.00040 0.00012 2.67810 R16 2.07770 -0.00010 0.00022 -0.00024 -0.00003 2.07767 R17 2.55334 -0.00045 -0.00319 0.00766 0.00447 2.55781 R18 2.28038 0.00266 0.00095 -0.00032 0.00063 2.28101 R19 1.85463 -0.00455 0.00017 -0.00132 -0.00115 1.85348 R20 1.83411 0.00019 -0.00050 0.00061 0.00011 1.83422 R21 1.83441 0.00029 -0.00045 0.00063 0.00018 1.83459 R22 1.83384 -0.00052 -0.00060 -0.00013 -0.00073 1.83311 R23 1.84001 0.00073 -0.00096 0.00183 0.00087 1.84088 A1 1.93532 -0.00006 -0.00004 0.00666 0.00635 1.94168 A2 1.95748 -0.00005 0.00002 -0.00141 -0.00132 1.95616 A3 1.89002 0.00030 0.00224 -0.00110 0.00115 1.89116 A4 1.86706 0.00003 -0.00317 0.00296 -0.00007 1.86699 A5 1.88331 0.00004 0.00039 -0.00423 -0.00380 1.87951 A6 1.92957 -0.00026 0.00059 -0.00298 -0.00245 1.92711 A7 1.91104 0.00059 -0.00016 0.01040 0.00994 1.92098 A8 1.86458 -0.00024 -0.00408 -0.00311 -0.00713 1.85745 A9 1.90775 -0.00049 0.00183 -0.00401 -0.00211 1.90564 A10 1.93145 -0.00039 -0.00006 -0.00243 -0.00243 1.92903 A11 1.91321 -0.00007 -0.00067 -0.00038 -0.00101 1.91221 A12 1.93506 0.00060 0.00318 -0.00036 0.00278 1.93783 A13 1.93186 -0.00172 0.00378 -0.00098 0.00255 1.93441 A14 1.91862 0.00083 0.00275 0.00357 0.00630 1.92492 A15 1.93167 0.00088 -0.00179 0.00115 -0.00058 1.93108 A16 1.91384 0.00194 0.00416 0.00871 0.01290 1.92674 A17 1.82256 0.00026 -0.00137 -0.01080 -0.01210 1.81047 A18 1.94353 -0.00225 -0.00771 -0.00219 -0.00989 1.93365 A19 2.00894 0.00035 0.00101 0.00175 0.00261 2.01154 A20 1.95334 -0.00014 -0.00254 -0.00248 -0.00525 1.94809 A21 1.82430 0.00029 0.00116 -0.00140 -0.00025 1.82405 A22 1.92487 0.00010 0.00178 0.00084 0.00265 1.92752 A23 1.95050 -0.00059 -0.00135 -0.00079 -0.00212 1.94838 A24 1.90582 0.00039 0.00029 0.00319 0.00349 1.90931 A25 1.90354 -0.00005 0.00093 0.00050 0.00145 1.90499 A26 1.92117 0.00068 -0.00208 -0.00101 -0.00333 1.91784 A27 1.92350 0.00002 0.00028 0.00198 0.00226 1.92577 A28 1.90487 -0.00011 0.00094 -0.00062 0.00034 1.90521 A29 1.87051 0.00005 -0.00135 0.00221 0.00094 1.87145 A30 1.90192 -0.00045 0.00183 -0.00287 -0.00098 1.90095 A31 1.94160 -0.00017 0.00044 0.00028 0.00066 1.94226 A32 1.93269 0.00062 -0.00123 -0.00047 -0.00171 1.93098 A33 2.19629 -0.00071 -0.00105 0.00158 0.00052 2.19681 A34 2.15403 0.00009 0.00234 -0.00102 0.00132 2.15535 A35 1.83909 0.00202 -0.00853 0.01343 0.00490 1.84400 A36 1.86346 -0.00056 -0.00166 0.00075 -0.00092 1.86255 A37 1.85572 -0.00035 -0.00140 0.00075 -0.00065 1.85507 A38 1.89735 -0.00036 -0.00224 0.00337 0.00114 1.89849 A39 1.84319 0.00210 0.00220 0.00797 0.01017 1.85335 D1 -0.95349 -0.00027 0.00045 0.02632 0.02687 -0.92662 D2 -3.04582 0.00001 0.00313 0.02530 0.02848 -3.01734 D3 1.14255 -0.00030 0.00066 0.02974 0.03042 1.17297 D4 -3.03956 -0.00023 0.00448 0.01894 0.02349 -3.01606 D5 1.15130 0.00006 0.00716 0.01792 0.02510 1.17640 D6 -0.94352 -0.00025 0.00469 0.02236 0.02705 -0.91647 D7 1.10966 -0.00008 0.00226 0.02436 0.02664 1.13631 D8 -0.98267 0.00021 0.00493 0.02334 0.02825 -0.95442 D9 -3.07748 -0.00010 0.00247 0.02778 0.03020 -3.04729 D10 0.91210 -0.00034 0.00969 -0.00961 -0.00001 0.91209 D11 2.97161 0.00014 0.00686 -0.00631 0.00048 2.97209 D12 -1.17450 -0.00013 0.00811 -0.00510 0.00299 -1.17151 D13 3.05156 -0.00043 0.00760 -0.00539 0.00219 3.05374 D14 -1.17212 0.00005 0.00478 -0.00208 0.00268 -1.16944 D15 0.96495 -0.00022 0.00603 -0.00087 0.00519 0.97014 D16 -1.15512 -0.00069 0.00680 -0.00952 -0.00273 -1.15785 D17 0.90439 -0.00021 0.00398 -0.00622 -0.00224 0.90215 D18 3.04146 -0.00048 0.00523 -0.00501 0.00027 3.04173 D19 -1.03885 -0.00004 0.00117 -0.00166 -0.00062 -1.03947 D20 3.11876 0.00005 0.00330 -0.01104 -0.00765 3.11111 D21 1.07246 0.00013 0.00432 -0.00611 -0.00176 1.07070 D22 0.99151 -0.00026 -0.00858 -0.02862 -0.03725 0.95426 D23 -1.12537 -0.00212 -0.01819 -0.04125 -0.05946 -1.18484 D24 3.00362 -0.00044 -0.00910 -0.04173 -0.05087 2.95276 D25 3.04236 -0.00043 -0.01382 -0.02754 -0.04138 3.00098 D26 0.92548 -0.00229 -0.02343 -0.04017 -0.06359 0.86188 D27 -1.22871 -0.00062 -0.01433 -0.04065 -0.05500 -1.28371 D28 -1.10119 0.00002 -0.01032 -0.02986 -0.04017 -1.14136 D29 3.06512 -0.00184 -0.01993 -0.04250 -0.06239 3.00273 D30 0.91093 -0.00016 -0.01083 -0.04297 -0.05379 0.85714 D31 -2.79167 0.00005 -0.02490 0.04082 0.01586 -2.77580 D32 1.41238 -0.00029 -0.02208 0.03152 0.00951 1.42189 D33 -0.71448 -0.00035 -0.02334 0.03391 0.01056 -0.70393 D34 -1.02359 -0.00030 0.00723 0.00429 0.01156 -1.01203 D35 1.09611 0.00091 0.01597 0.01387 0.02990 1.12602 D36 -3.10286 -0.00062 0.00827 0.00963 0.01790 -3.08496 D37 -0.58866 -0.00070 -0.03736 0.04715 0.00976 -0.57890 D38 -2.71631 -0.00037 -0.04663 0.04041 -0.00619 -2.72250 D39 1.55857 -0.00054 -0.04298 0.04962 0.00663 1.56519 D40 0.98484 0.00059 0.00119 0.01919 0.02032 1.00517 D41 3.09893 -0.00002 -0.00124 0.01601 0.01477 3.11370 D42 -1.14052 0.00012 0.00140 0.01623 0.01761 -1.12292 D43 -0.89556 -0.00022 -0.00964 -0.01377 -0.02333 -0.91888 D44 -2.98750 -0.00065 -0.00784 -0.01691 -0.02473 -3.01224 D45 1.19284 -0.00022 -0.00862 -0.01691 -0.02552 1.16732 D46 -2.93495 -0.00010 -0.00841 -0.00987 -0.01825 -2.95320 D47 1.25628 -0.00053 -0.00662 -0.01301 -0.01965 1.23663 D48 -0.84656 -0.00010 -0.00739 -0.01302 -0.02044 -0.86700 D49 1.24071 0.00008 -0.00895 -0.01213 -0.02105 1.21966 D50 -0.85123 -0.00035 -0.00716 -0.01527 -0.02245 -0.87369 D51 -2.95408 0.00008 -0.00793 -0.01528 -0.02324 -2.97732 D52 1.18006 0.00093 -0.01322 0.06050 0.04727 1.22733 D53 -1.94130 0.00058 -0.01751 0.05554 0.03801 -1.90329 D54 -2.98716 0.00062 -0.01658 0.05621 0.03964 -2.94752 D55 0.17467 0.00027 -0.02087 0.05124 0.03038 0.20505 D56 -0.87831 0.00069 -0.01639 0.06003 0.04363 -0.83468 D57 2.28351 0.00034 -0.02069 0.05506 0.03437 2.31788 D58 1.02121 -0.00041 0.00862 -0.01175 -0.00302 1.01819 D59 3.11167 0.00045 0.00541 -0.01052 -0.00520 3.10647 D60 -1.09409 -0.00017 0.00708 -0.01249 -0.00543 -1.09952 D61 -3.11287 -0.00002 -0.00411 0.00329 -0.00082 -3.11369 D62 0.00907 0.00031 0.00003 0.00815 0.00818 0.01725 Item Value Threshold Converged? Maximum Force 0.004728 0.002500 NO RMS Force 0.000947 0.001667 YES Maximum Displacement 0.153114 0.010000 NO RMS Displacement 0.035431 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523672 0.000000 3 C 2.512366 1.542128 0.000000 4 O 2.857288 2.424030 1.400524 0.000000 5 C 2.501948 2.888491 2.396314 1.436685 0.000000 6 C 1.527575 2.518378 2.905424 2.453577 1.528905 7 C 3.866903 4.243539 3.663168 2.349674 1.533830 8 O 4.877713 5.076085 4.128558 2.823709 2.376577 9 O 1.423421 2.445038 3.784974 4.141460 3.726529 10 O 2.418007 3.757596 4.148173 3.652635 2.372616 11 O 2.371647 1.437003 2.448897 3.672212 4.157815 12 O 4.329570 4.825463 4.526555 3.247278 2.445236 13 O 2.982711 2.424276 1.410728 2.308378 2.869415 14 H 1.099531 2.141429 2.769447 3.245100 2.761875 15 H 2.150800 1.097751 2.171825 2.730065 3.312941 16 H 3.467878 2.188316 1.101368 1.976562 3.283911 17 H 2.816166 3.340191 2.715543 2.089342 1.096111 18 H 2.155169 2.811647 3.334916 2.757757 2.153195 19 H 5.680219 5.905721 5.011632 3.655406 3.212926 20 H 1.939853 2.589368 4.030512 4.667511 4.426311 21 H 2.539464 3.986257 4.686962 4.358497 3.210928 22 H 3.199837 1.975668 2.789164 4.057633 4.787254 23 H 2.959339 2.370126 1.924955 3.090737 3.565210 6 7 8 9 10 6 C 0.000000 7 C 2.533639 0.000000 8 O 3.712876 1.353537 0.000000 9 O 2.372537 4.890904 6.048588 0.000000 10 O 1.417187 2.986596 4.097760 2.852711 0.000000 11 O 3.740294 5.598449 6.341898 2.884254 4.773340 12 O 2.849746 1.207059 2.256588 5.069805 3.115324 13 O 3.522338 4.220786 4.431587 4.317909 4.445015 14 H 2.136141 4.218466 5.044532 2.080141 2.584490 15 H 2.811108 4.409036 5.345745 2.646499 4.138871 16 H 3.858219 4.316594 4.637393 4.602391 5.170745 17 H 2.156865 2.158011 2.556218 4.107494 2.540154 18 H 1.099457 2.683630 3.990525 2.577168 2.085273 19 H 4.397560 1.873622 0.980817 6.759544 4.675688 20 H 3.214024 5.707020 6.793529 0.970627 3.705373 21 H 1.929418 3.847150 5.025571 2.448905 0.970823 22 H 4.459780 6.145579 6.844536 3.612497 5.601235 23 H 3.879576 5.015932 5.343290 4.117093 4.748641 11 12 13 14 15 11 O 0.000000 12 O 6.231710 0.000000 13 O 2.769559 5.256576 0.000000 14 H 2.550909 4.853284 2.678045 0.000000 15 H 2.098140 4.774391 3.359528 3.048645 0.000000 16 H 2.830799 5.136561 2.075120 3.806020 2.452970 17 H 4.365824 3.188822 2.609680 2.627885 4.024236 18 H 4.123181 2.603611 4.264806 3.046393 2.659217 19 H 7.220744 2.285167 5.397115 5.916824 6.063497 20 H 2.504952 5.975357 4.429241 2.315032 2.874032 21 H 4.861417 3.799466 5.039859 2.791061 4.272452 22 H 0.970040 6.755805 3.267033 3.498993 2.247605 23 H 2.190363 5.981477 0.974154 2.526702 3.389378 16 17 18 19 20 16 H 0.000000 17 H 3.680767 0.000000 18 H 4.083944 3.054829 0.000000 19 H 5.448434 3.474208 4.511539 0.000000 20 H 4.763117 4.702231 3.477999 7.558108 0.000000 21 H 5.688706 3.436337 2.326591 5.563392 3.299320 22 H 2.790618 5.090597 4.683668 7.695925 3.199470 23 H 2.494590 3.299482 4.632335 6.310679 4.018555 21 22 23 21 H 0.000000 22 H 5.688869 0.000000 23 H 5.193579 2.728913 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271796 0.888157 0.187134 2 6 0 1.758958 -0.313059 -0.613697 3 6 0 0.898723 -1.550640 -0.287278 4 8 0 -0.460250 -1.280592 -0.491569 5 6 0 -0.988073 -0.182330 0.269540 6 6 0 -0.226255 1.113658 -0.009020 7 6 0 -2.454731 -0.081322 -0.167892 8 8 0 -3.166144 -1.132634 0.301893 9 8 0 1.927215 2.090877 -0.200189 10 8 0 -0.702130 2.085266 0.906371 11 8 0 3.125188 -0.532691 -0.226198 12 8 0 -2.931611 0.795787 -0.846313 13 8 0 1.123049 -1.965463 1.042290 14 1 0 1.442155 0.685042 1.254229 15 1 0 1.684991 -0.086272 -1.685217 16 1 0 1.111721 -2.368725 -0.993238 17 1 0 -0.947281 -0.405223 1.341974 18 1 0 -0.412012 1.419914 -1.048495 19 1 0 -4.077394 -1.009157 -0.039250 20 1 0 2.875882 1.953424 -0.047696 21 1 0 -0.187732 2.891529 0.739541 22 1 0 3.567866 -1.046020 -0.920105 23 1 0 2.056767 -1.765695 1.235264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2308262 0.6222516 0.4643137 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 921.3024678837 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.180844759 A.U. after 11 cycles Convg = 0.7571D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004137409 RMS 0.000622520 Step number 6 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 2.22D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00401 0.00522 0.00825 0.01293 0.01309 Eigenvalues --- 0.01321 0.01329 0.01464 0.02075 0.03017 Eigenvalues --- 0.03134 0.03985 0.04715 0.04908 0.04994 Eigenvalues --- 0.05168 0.05413 0.05555 0.05866 0.06621 Eigenvalues --- 0.06957 0.07062 0.07630 0.08448 0.09600 Eigenvalues --- 0.10456 0.11383 0.14725 0.15977 0.16003 Eigenvalues --- 0.16019 0.16360 0.16507 0.17079 0.17782 Eigenvalues --- 0.18671 0.19737 0.20359 0.24873 0.26007 Eigenvalues --- 0.26766 0.26958 0.27646 0.30060 0.34166 Eigenvalues --- 0.34271 0.34311 0.34355 0.34431 0.36778 Eigenvalues --- 0.37590 0.38564 0.41014 0.41151 0.41452 Eigenvalues --- 0.43077 0.51387 0.51409 0.51438 0.51592 Eigenvalues --- 0.68737 0.81453 1.008071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.551 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.42057 -0.30618 -0.19469 0.08029 Cosine: 0.979 > 0.710 Length: 1.111 GDIIS step was calculated using 4 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.03326552 RMS(Int)= 0.00079277 Iteration 2 RMS(Cart)= 0.00095271 RMS(Int)= 0.00003670 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00003668 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003668 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87932 0.00006 0.00295 -0.00062 0.00237 2.88169 R2 2.88670 0.00016 0.00023 -0.00235 -0.00212 2.88457 R3 2.68988 -0.00046 -0.00054 -0.00191 -0.00245 2.68742 R4 2.07781 0.00025 0.00034 0.00142 0.00176 2.07957 R5 2.91420 -0.00053 0.00265 -0.00228 0.00036 2.91456 R6 2.71554 -0.00009 0.00087 0.00013 0.00100 2.71654 R7 2.07445 -0.00020 -0.00069 -0.00052 -0.00121 2.07324 R8 2.64661 0.00209 0.00404 0.00646 0.01051 2.65712 R9 2.66589 -0.00172 0.00051 -0.00628 -0.00577 2.66012 R10 2.08128 -0.00048 -0.00087 -0.00170 -0.00258 2.07871 R11 2.71494 -0.00025 -0.00179 -0.00213 -0.00396 2.71098 R12 2.88921 0.00023 0.00043 -0.00245 -0.00201 2.88720 R13 2.89852 -0.00215 -0.00122 -0.00387 -0.00509 2.89343 R14 2.07135 -0.00005 -0.00003 -0.00021 -0.00024 2.07111 R15 2.67810 0.00004 0.00039 -0.00047 -0.00008 2.67802 R16 2.07767 -0.00005 -0.00017 0.00011 -0.00006 2.07762 R17 2.55781 -0.00233 0.00117 0.00145 0.00262 2.56044 R18 2.28101 0.00142 0.00072 0.00055 0.00126 2.28227 R19 1.85348 -0.00414 -0.00182 -0.00415 -0.00597 1.84751 R20 1.83422 0.00019 0.00035 0.00009 0.00043 1.83465 R21 1.83459 0.00021 0.00035 0.00016 0.00051 1.83510 R22 1.83311 0.00002 0.00007 -0.00055 -0.00048 1.83263 R23 1.84088 0.00012 0.00073 0.00001 0.00075 1.84163 A1 1.94168 0.00032 0.00322 0.00178 0.00498 1.94666 A2 1.95616 -0.00052 -0.00090 -0.00319 -0.00410 1.95206 A3 1.89116 0.00002 -0.00044 -0.00051 -0.00092 1.89025 A4 1.86699 0.00027 0.00144 0.00227 0.00375 1.87073 A5 1.87951 -0.00001 -0.00149 0.00007 -0.00144 1.87806 A6 1.92711 -0.00005 -0.00191 -0.00027 -0.00218 1.92493 A7 1.92098 0.00009 0.00452 0.00026 0.00473 1.92572 A8 1.85745 -0.00001 -0.00068 -0.00592 -0.00658 1.85087 A9 1.90564 0.00008 -0.00190 0.00439 0.00251 1.90815 A10 1.92903 -0.00012 -0.00072 -0.00179 -0.00241 1.92662 A11 1.91221 -0.00004 -0.00030 0.00054 0.00021 1.91241 A12 1.93783 -0.00000 -0.00092 0.00246 0.00152 1.93935 A13 1.93441 -0.00030 -0.00065 -0.00162 -0.00237 1.93205 A14 1.92492 -0.00054 0.00140 -0.00544 -0.00406 1.92086 A15 1.93108 0.00027 0.00043 0.00479 0.00529 1.93637 A16 1.92674 0.00030 0.00334 0.00209 0.00549 1.93223 A17 1.81047 0.00056 -0.00322 0.00327 0.00005 1.81052 A18 1.93365 -0.00022 -0.00154 -0.00253 -0.00408 1.92957 A19 2.01154 0.00023 0.00048 0.00105 0.00143 2.01297 A20 1.94809 -0.00027 -0.00132 -0.00604 -0.00738 1.94071 A21 1.82405 0.00033 0.00021 0.00217 0.00245 1.82650 A22 1.92752 -0.00002 -0.00017 0.00183 0.00168 1.92920 A23 1.94838 -0.00001 0.00046 -0.00198 -0.00147 1.94691 A24 1.90931 0.00018 0.00100 0.00369 0.00471 1.91402 A25 1.90499 -0.00022 -0.00032 0.00031 -0.00006 1.90492 A26 1.91784 0.00005 0.00013 -0.00579 -0.00574 1.91210 A27 1.92577 -0.00008 0.00065 0.00193 0.00268 1.92845 A28 1.90521 0.00017 -0.00052 0.00353 0.00303 1.90823 A29 1.87145 0.00023 0.00147 0.00182 0.00332 1.87477 A30 1.90095 -0.00012 -0.00125 -0.00026 -0.00150 1.89945 A31 1.94226 -0.00026 -0.00055 -0.00144 -0.00199 1.94026 A32 1.93098 0.00081 0.00117 -0.00162 -0.00050 1.93048 A33 2.19681 -0.00059 -0.00040 -0.00128 -0.00173 2.19508 A34 2.15535 -0.00022 -0.00073 0.00270 0.00192 2.15726 A35 1.84400 0.00118 0.00852 -0.00133 0.00719 1.85119 A36 1.86255 -0.00030 0.00021 -0.00254 -0.00233 1.86021 A37 1.85507 -0.00015 0.00013 -0.00131 -0.00118 1.85389 A38 1.89849 -0.00046 0.00095 -0.00226 -0.00131 1.89718 A39 1.85335 -0.00096 0.00371 -0.00641 -0.00270 1.85065 D1 -0.92662 -0.00009 0.01294 -0.00035 0.01265 -0.91397 D2 -3.01734 0.00001 0.01163 0.00514 0.01683 -3.00051 D3 1.17297 -0.00003 0.01417 0.00322 0.01743 1.19040 D4 -3.01606 -0.00029 0.00951 -0.00230 0.00723 -3.00883 D5 1.17640 -0.00020 0.00820 0.00319 0.01141 1.18781 D6 -0.91647 -0.00024 0.01074 0.00127 0.01201 -0.90446 D7 1.13631 0.00009 0.01275 0.00046 0.01323 1.14953 D8 -0.95442 0.00019 0.01144 0.00595 0.01741 -0.93700 D9 -3.04729 0.00015 0.01398 0.00403 0.01801 -3.02928 D10 0.91209 0.00005 -0.00626 0.01253 0.00625 0.91835 D11 2.97209 0.00032 -0.00394 0.01238 0.00843 2.98052 D12 -1.17151 0.00006 -0.00448 0.01418 0.00970 -1.16182 D13 3.05374 -0.00023 -0.00445 0.01117 0.00673 3.06047 D14 -1.16944 0.00004 -0.00213 0.01102 0.00890 -1.16054 D15 0.97014 -0.00022 -0.00267 0.01282 0.01017 0.98031 D16 -1.15785 -0.00015 -0.00670 0.01209 0.00540 -1.15245 D17 0.90215 0.00012 -0.00438 0.01194 0.00757 0.90972 D18 3.04173 -0.00014 -0.00492 0.01374 0.00884 3.05057 D19 -1.03947 0.00016 0.00055 -0.00882 -0.00827 -1.04773 D20 3.11111 -0.00010 -0.00386 -0.01058 -0.01444 3.09667 D21 1.07070 -0.00021 -0.00188 -0.01182 -0.01370 1.05700 D22 0.95426 -0.00041 -0.01221 -0.01067 -0.02282 0.93144 D23 -1.18484 -0.00021 -0.01695 -0.00848 -0.02539 -1.21023 D24 2.95276 0.00026 -0.01626 -0.00480 -0.02103 2.93172 D25 3.00098 -0.00043 -0.01065 -0.01885 -0.02947 2.97151 D26 0.86188 -0.00023 -0.01539 -0.01666 -0.03204 0.82984 D27 -1.28371 0.00023 -0.01470 -0.01298 -0.02768 -1.31139 D28 -1.14136 -0.00054 -0.01248 -0.01658 -0.02902 -1.17038 D29 3.00273 -0.00034 -0.01722 -0.01439 -0.03159 2.97114 D30 0.85714 0.00013 -0.01653 -0.01072 -0.02723 0.82990 D31 -2.77580 -0.00015 0.01093 0.00310 0.01398 -2.76182 D32 1.42189 -0.00020 0.00620 0.00731 0.01353 1.43542 D33 -0.70393 -0.00006 0.00769 0.00618 0.01389 -0.69004 D34 -1.01203 0.00005 0.00058 0.00131 0.00199 -1.01004 D35 1.12602 -0.00064 0.00420 -0.00527 -0.00102 1.12500 D36 -3.08496 -0.00044 0.00220 -0.00540 -0.00311 -3.08806 D37 -0.57890 -0.00010 0.01105 0.02044 0.03143 -0.54747 D38 -2.72250 0.00045 0.00867 0.02477 0.03347 -2.68903 D39 1.56519 -0.00028 0.01152 0.02103 0.03257 1.59777 D40 1.00517 -0.00002 0.00866 0.01280 0.02145 1.02661 D41 3.11370 0.00003 0.00873 0.00851 0.01724 3.13093 D42 -1.12292 -0.00006 0.00834 0.01096 0.01934 -1.10358 D43 -0.91888 -0.00000 -0.00470 -0.01715 -0.02182 -0.94070 D44 -3.01224 -0.00007 -0.00653 -0.01728 -0.02376 -3.03599 D45 1.16732 0.00016 -0.00602 -0.01646 -0.02246 1.14487 D46 -2.95320 -0.00025 -0.00451 -0.01473 -0.01924 -2.97244 D47 1.23663 -0.00032 -0.00635 -0.01486 -0.02118 1.21545 D48 -0.86700 -0.00008 -0.00584 -0.01404 -0.01988 -0.88688 D49 1.21966 -0.00008 -0.00505 -0.01632 -0.02138 1.19828 D50 -0.87369 -0.00015 -0.00688 -0.01645 -0.02333 -0.89702 D51 -2.97732 0.00008 -0.00637 -0.01563 -0.02202 -2.99934 D52 1.22733 0.00047 0.02248 0.06002 0.08258 1.30991 D53 -1.90329 0.00075 0.01984 0.08010 0.10001 -1.80328 D54 -2.94752 0.00035 0.02146 0.05303 0.07443 -2.87309 D55 0.20505 0.00063 0.01883 0.07311 0.09186 0.29690 D56 -0.83468 0.00042 0.02275 0.05659 0.07935 -0.75533 D57 2.31788 0.00071 0.02012 0.07667 0.09678 2.41466 D58 1.01819 -0.00011 -0.00474 -0.00286 -0.00759 1.01060 D59 3.10647 0.00004 -0.00330 -0.00767 -0.01100 3.09547 D60 -1.09952 -0.00010 -0.00425 -0.00769 -0.01191 -1.11143 D61 -3.11369 0.00026 0.00065 0.01523 0.01590 -3.09778 D62 0.01725 -0.00002 0.00323 -0.00431 -0.00111 0.01614 Item Value Threshold Converged? Maximum Force 0.004137 0.002500 NO RMS Force 0.000623 0.001667 YES Maximum Displacement 0.128064 0.010000 NO RMS Displacement 0.033316 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524924 0.000000 3 C 2.517696 1.542319 0.000000 4 O 2.851519 2.426687 1.406087 0.000000 5 C 2.495108 2.890088 2.400295 1.434589 0.000000 6 C 1.526450 2.522767 2.910453 2.444827 1.527842 7 C 3.860255 4.251628 3.667137 2.348096 1.531135 8 O 4.867914 5.105497 4.166846 2.871900 2.374996 9 O 1.422122 2.441653 3.785061 4.133674 3.722868 10 O 2.419279 3.762954 4.161098 3.649476 2.374604 11 O 2.367241 1.437532 2.447440 3.673065 4.147065 12 O 4.327188 4.814303 4.499983 3.205142 2.442282 13 O 2.997844 2.418568 1.407676 2.314835 2.877785 14 H 1.100460 2.142524 2.781828 3.243949 2.750661 15 H 2.153263 1.097109 2.171667 2.744360 3.333463 16 H 3.471599 2.191292 1.100005 1.980295 3.285359 17 H 2.801793 3.327276 2.711699 2.088606 1.095987 18 H 2.156388 2.814500 3.327846 2.736466 2.151137 19 H 5.673662 5.931142 5.036171 3.683768 3.211142 20 H 1.937283 2.586684 4.030603 4.661569 4.418668 21 H 2.537277 3.985975 4.694230 4.351454 3.211601 22 H 3.193895 1.975078 2.792854 4.070203 4.787197 23 H 2.955760 2.350433 1.920714 3.090228 3.556701 6 7 8 9 10 6 C 0.000000 7 C 2.529269 0.000000 8 O 3.701884 1.354924 0.000000 9 O 2.373869 4.890355 6.041252 0.000000 10 O 1.417145 2.973017 4.051080 2.852429 0.000000 11 O 3.737959 5.595167 6.352128 2.880578 4.769185 12 O 2.854243 1.207728 2.259565 5.079069 3.139136 13 O 3.540237 4.222052 4.442138 4.327904 4.479859 14 H 2.134758 4.201947 5.009883 2.078184 2.588538 15 H 2.826817 4.444389 5.414701 2.639649 4.150675 16 H 3.857159 4.319546 4.695245 4.599782 5.176916 17 H 2.159285 2.155508 2.524541 4.096824 2.557027 18 H 1.099427 2.686413 4.000638 2.586814 2.083824 19 H 4.391739 1.877440 0.977659 6.759105 4.639658 20 H 3.213552 5.703612 6.783351 0.970856 3.701237 21 H 1.928762 3.839279 4.986033 2.445271 0.971093 22 H 4.460680 6.157227 6.883614 3.599656 5.598571 23 H 3.878185 5.004309 5.339849 4.108037 4.761728 11 12 13 14 15 11 O 0.000000 12 O 6.218246 0.000000 13 O 2.745692 5.246331 0.000000 14 H 2.536522 4.853399 2.704772 0.000000 15 H 2.099172 4.778740 3.351997 3.049949 0.000000 16 H 2.845466 5.092498 2.068566 3.819534 2.448408 17 H 4.331675 3.207848 2.612449 2.605978 4.029259 18 H 4.128062 2.598718 4.269605 3.047424 2.675738 19 H 7.229475 2.294869 5.397591 5.887213 6.129224 20 H 2.501218 5.981636 4.432397 2.305841 2.867061 21 H 4.853578 3.828854 5.069161 2.792314 4.275533 22 H 0.969787 6.746205 3.243441 3.486060 2.244254 23 H 2.150720 5.961425 0.974550 2.534109 3.365949 16 17 18 19 20 16 H 0.000000 17 H 3.677171 0.000000 18 H 4.067514 3.056725 0.000000 19 H 5.486921 3.452360 4.525697 0.000000 20 H 4.765199 4.681230 3.488958 7.554503 0.000000 21 H 5.688955 3.447593 2.328477 5.535558 3.292026 22 H 2.813654 5.067196 4.690001 7.731647 3.184343 23 H 2.499306 3.280926 4.622427 6.300432 4.003656 21 22 23 21 H 0.000000 22 H 5.678752 0.000000 23 H 5.200778 2.692048 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263460 0.892185 0.192476 2 6 0 1.769354 -0.303773 -0.606992 3 6 0 0.906980 -1.548285 -0.313312 4 8 0 -0.455523 -1.268696 -0.519460 5 6 0 -0.985071 -0.187202 0.260282 6 6 0 -0.232409 1.113334 -0.016137 7 6 0 -2.453425 -0.087903 -0.162152 8 8 0 -3.176037 -1.095452 0.384197 9 8 0 1.922326 2.095670 -0.181621 10 8 0 -0.721086 2.087078 0.890127 11 8 0 3.124853 -0.521897 -0.180913 12 8 0 -2.920210 0.744097 -0.902756 13 8 0 1.130569 -1.990604 1.004228 14 1 0 1.423523 0.685918 1.261516 15 1 0 1.724452 -0.069884 -1.677939 16 1 0 1.120164 -2.353020 -1.032316 17 1 0 -0.933794 -0.422941 1.329386 18 1 0 -0.414106 1.413946 -1.057943 19 1 0 -4.085854 -0.992616 0.041452 20 1 0 2.867602 1.959950 -0.006705 21 1 0 -0.202829 2.892272 0.728596 22 1 0 3.591709 -1.018058 -0.871099 23 1 0 2.056677 -1.767270 1.209641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2328579 0.6211063 0.4645906 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 921.3161922340 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.181174325 A.U. after 12 cycles Convg = 0.5187D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003568085 RMS 0.000422284 Step number 7 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 2.58D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00219 0.00506 0.00852 0.01099 0.01301 Eigenvalues --- 0.01313 0.01327 0.01530 0.02181 0.03023 Eigenvalues --- 0.03140 0.03986 0.04718 0.04918 0.04986 Eigenvalues --- 0.05197 0.05475 0.05644 0.05844 0.06648 Eigenvalues --- 0.07081 0.07116 0.07686 0.08465 0.09644 Eigenvalues --- 0.11061 0.11340 0.14721 0.15970 0.16004 Eigenvalues --- 0.16089 0.16379 0.16438 0.17121 0.17886 Eigenvalues --- 0.18953 0.19726 0.20902 0.24470 0.26013 Eigenvalues --- 0.26766 0.26988 0.27643 0.30510 0.34166 Eigenvalues --- 0.34306 0.34345 0.34409 0.34477 0.35909 Eigenvalues --- 0.37669 0.39758 0.41140 0.41157 0.42687 Eigenvalues --- 0.43346 0.51387 0.51433 0.51557 0.51629 Eigenvalues --- 0.65056 0.84686 1.021341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.964 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.74665 -0.74665 Cosine: 0.964 > 0.500 Length: 1.037 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.05325070 RMS(Int)= 0.00260054 Iteration 2 RMS(Cart)= 0.00321331 RMS(Int)= 0.00005388 Iteration 3 RMS(Cart)= 0.00000922 RMS(Int)= 0.00005350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005350 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88169 0.00003 0.00177 0.00192 0.00373 2.88542 R2 2.88457 -0.00000 -0.00159 -0.00022 -0.00183 2.88274 R3 2.68742 0.00057 -0.00183 0.00092 -0.00091 2.68651 R4 2.07957 -0.00013 0.00131 -0.00016 0.00115 2.08072 R5 2.91456 0.00019 0.00027 0.00275 0.00304 2.91760 R6 2.71654 0.00031 0.00075 0.00171 0.00245 2.71899 R7 2.07324 0.00003 -0.00091 -0.00038 -0.00128 2.07195 R8 2.65712 -0.00056 0.00785 0.00222 0.01009 2.66721 R9 2.66012 -0.00013 -0.00431 -0.00033 -0.00464 2.65548 R10 2.07871 0.00014 -0.00192 -0.00058 -0.00250 2.07620 R11 2.71098 0.00016 -0.00296 -0.00122 -0.00422 2.70676 R12 2.88720 0.00037 -0.00150 0.00150 -0.00001 2.88719 R13 2.89343 -0.00080 -0.00380 -0.00407 -0.00787 2.88556 R14 2.07111 -0.00009 -0.00018 -0.00058 -0.00076 2.07036 R15 2.67802 0.00016 -0.00006 0.00062 0.00056 2.67858 R16 2.07762 -0.00004 -0.00004 -0.00023 -0.00027 2.07735 R17 2.56044 -0.00357 0.00196 -0.00369 -0.00173 2.55870 R18 2.28227 0.00003 0.00094 0.00053 0.00147 2.28375 R19 1.84751 -0.00142 -0.00446 -0.00441 -0.00887 1.83864 R20 1.83465 -0.00002 0.00032 0.00007 0.00039 1.83505 R21 1.83510 -0.00000 0.00038 0.00019 0.00057 1.83566 R22 1.83263 0.00036 -0.00036 0.00067 0.00032 1.83295 R23 1.84163 -0.00004 0.00056 0.00060 0.00116 1.84279 A1 1.94666 0.00001 0.00372 0.00066 0.00427 1.95093 A2 1.95206 -0.00016 -0.00306 -0.00196 -0.00502 1.94704 A3 1.89025 -0.00008 -0.00069 -0.00147 -0.00214 1.88810 A4 1.87073 0.00019 0.00280 0.00209 0.00497 1.87570 A5 1.87806 0.00006 -0.00108 0.00131 0.00024 1.87831 A6 1.92493 -0.00000 -0.00163 -0.00049 -0.00217 1.92276 A7 1.92572 -0.00010 0.00353 0.00250 0.00592 1.93163 A8 1.85087 0.00019 -0.00491 0.00171 -0.00318 1.84769 A9 1.90815 0.00010 0.00188 -0.00129 0.00060 1.90875 A10 1.92662 0.00010 -0.00180 0.00143 -0.00029 1.92632 A11 1.91241 0.00005 0.00015 0.00096 0.00109 1.91350 A12 1.93935 -0.00034 0.00113 -0.00530 -0.00418 1.93517 A13 1.93205 0.00023 -0.00177 -0.00343 -0.00532 1.92673 A14 1.92086 0.00014 -0.00303 0.00549 0.00245 1.92331 A15 1.93637 -0.00019 0.00395 0.00120 0.00520 1.94157 A16 1.93223 -0.00039 0.00410 0.00193 0.00610 1.93833 A17 1.81052 -0.00004 0.00004 -0.00576 -0.00569 1.80483 A18 1.92957 0.00023 -0.00304 -0.00007 -0.00313 1.92644 A19 2.01297 -0.00010 0.00106 -0.00339 -0.00255 2.01041 A20 1.94071 -0.00003 -0.00551 -0.00267 -0.00836 1.93235 A21 1.82650 -0.00015 0.00183 -0.00283 -0.00094 1.82556 A22 1.92920 -0.00004 0.00125 -0.00063 0.00066 1.92986 A23 1.94691 0.00021 -0.00109 0.00042 -0.00063 1.94628 A24 1.91402 -0.00003 0.00352 0.00219 0.00573 1.91975 A25 1.90492 0.00004 -0.00005 0.00341 0.00332 1.90825 A26 1.91210 -0.00004 -0.00429 -0.00015 -0.00465 1.90745 A27 1.92845 -0.00014 0.00200 0.00012 0.00221 1.93066 A28 1.90823 0.00012 0.00226 0.00157 0.00385 1.91208 A29 1.87477 0.00020 0.00248 0.00286 0.00542 1.88019 A30 1.89945 -0.00007 -0.00112 -0.00308 -0.00414 1.89532 A31 1.94026 -0.00007 -0.00149 -0.00137 -0.00290 1.93737 A32 1.93048 0.00104 -0.00037 0.00511 0.00464 1.93512 A33 2.19508 -0.00028 -0.00129 -0.00215 -0.00353 2.19154 A34 2.15726 -0.00075 0.00143 -0.00211 -0.00078 2.15649 A35 1.85119 0.00022 0.00537 0.00444 0.00981 1.86100 A36 1.86021 0.00019 -0.00174 0.00107 -0.00068 1.85954 A37 1.85389 0.00009 -0.00088 0.00042 -0.00046 1.85343 A38 1.89718 0.00002 -0.00098 0.00110 0.00013 1.89730 A39 1.85065 -0.00046 -0.00202 0.00110 -0.00092 1.84973 D1 -0.91397 0.00011 0.00944 0.00705 0.01656 -0.89741 D2 -3.00051 -0.00007 0.01257 0.00298 0.01559 -2.98492 D3 1.19040 0.00017 0.01301 0.00898 0.02203 1.21243 D4 -3.00883 -0.00002 0.00540 0.00527 0.01072 -2.99811 D5 1.18781 -0.00020 0.00852 0.00120 0.00975 1.19757 D6 -0.90446 0.00005 0.00897 0.00720 0.01619 -0.88827 D7 1.14953 0.00014 0.00988 0.00813 0.01802 1.16756 D8 -0.93700 -0.00004 0.01300 0.00406 0.01706 -0.91995 D9 -3.02928 0.00020 0.01345 0.01006 0.02349 -3.00578 D10 0.91835 -0.00002 0.00467 -0.00432 0.00030 0.91865 D11 2.98052 0.00012 0.00629 -0.00084 0.00541 2.98593 D12 -1.16182 0.00002 0.00724 -0.00142 0.00582 -1.15599 D13 3.06047 -0.00009 0.00502 -0.00495 0.00007 3.06054 D14 -1.16054 0.00005 0.00665 -0.00147 0.00518 -1.15536 D15 0.98031 -0.00005 0.00760 -0.00205 0.00559 0.98590 D16 -1.15245 0.00004 0.00403 -0.00373 0.00029 -1.15216 D17 0.90972 0.00018 0.00565 -0.00025 0.00541 0.91513 D18 3.05057 0.00007 0.00660 -0.00083 0.00581 3.05639 D19 -1.04773 0.00005 -0.00617 -0.00569 -0.01192 -1.05965 D20 3.09667 0.00001 -0.01078 -0.00670 -0.01744 3.07923 D21 1.05700 -0.00016 -0.01023 -0.00919 -0.01940 1.03760 D22 0.93144 0.00006 -0.01704 -0.00141 -0.01843 0.91301 D23 -1.21023 0.00030 -0.01896 -0.00528 -0.02422 -1.23445 D24 2.93172 0.00004 -0.01571 -0.00979 -0.02549 2.90623 D25 2.97151 0.00030 -0.02201 0.00306 -0.01893 2.95258 D26 0.82984 0.00053 -0.02392 -0.00081 -0.02472 0.80512 D27 -1.31139 0.00028 -0.02067 -0.00531 -0.02599 -1.33739 D28 -1.17038 -0.00003 -0.02167 -0.00200 -0.02364 -1.19402 D29 2.97114 0.00020 -0.02359 -0.00587 -0.02942 2.94171 D30 0.82990 -0.00006 -0.02033 -0.01037 -0.03070 0.79920 D31 -2.76182 -0.00019 0.01044 -0.00702 0.00338 -2.75844 D32 1.43542 -0.00024 0.01010 -0.01179 -0.00166 1.43375 D33 -0.69004 -0.00014 0.01037 -0.01041 -0.00002 -0.69006 D34 -1.01004 -0.00010 0.00148 -0.00892 -0.00733 -1.01737 D35 1.12500 -0.00002 -0.00076 -0.00298 -0.00369 1.12131 D36 -3.08806 0.00003 -0.00232 -0.00538 -0.00764 -3.09570 D37 -0.54747 0.00005 0.02347 0.00879 0.03220 -0.51526 D38 -2.68903 -0.00008 0.02499 0.00807 0.03311 -2.65592 D39 1.59777 0.00006 0.02432 0.01400 0.03833 1.63610 D40 1.02661 0.00002 0.01601 0.01381 0.02977 1.05638 D41 3.13093 0.00017 0.01287 0.01118 0.02404 -3.12821 D42 -1.10358 0.00010 0.01444 0.01329 0.02774 -1.07584 D43 -0.94070 -0.00001 -0.01629 -0.00658 -0.02278 -0.96348 D44 -3.03599 0.00006 -0.01774 -0.00833 -0.02600 -3.06199 D45 1.14487 0.00007 -0.01677 -0.00661 -0.02332 1.12155 D46 -2.97244 0.00006 -0.01437 -0.00162 -0.01597 -2.98841 D47 1.21545 0.00013 -0.01582 -0.00337 -0.01918 1.19627 D48 -0.88688 0.00014 -0.01484 -0.00165 -0.01650 -0.90338 D49 1.19828 -0.00010 -0.01597 -0.00767 -0.02364 1.17464 D50 -0.89702 -0.00004 -0.01742 -0.00942 -0.02686 -0.92387 D51 -2.99934 -0.00002 -0.01644 -0.00770 -0.02418 -3.02352 D52 1.30991 0.00063 0.06166 0.10718 0.16890 1.47881 D53 -1.80328 0.00030 0.07467 0.07474 0.14948 -1.65381 D54 -2.87309 0.00061 0.05557 0.10247 0.15798 -2.71512 D55 0.29690 0.00029 0.06859 0.07003 0.13855 0.43546 D56 -0.75533 0.00074 0.05924 0.10778 0.16702 -0.58831 D57 2.41466 0.00041 0.07226 0.07534 0.14760 2.56226 D58 1.01060 -0.00006 -0.00567 -0.01161 -0.01721 0.99339 D59 3.09547 -0.00006 -0.00821 -0.00999 -0.01828 3.07719 D60 -1.11143 -0.00007 -0.00889 -0.01276 -0.02164 -1.13306 D61 -3.09778 -0.00013 0.01187 -0.01138 0.00049 -3.09729 D62 0.01614 0.00020 -0.00083 0.02022 0.01940 0.03554 Item Value Threshold Converged? Maximum Force 0.003568 0.002500 NO RMS Force 0.000422 0.001667 YES Maximum Displacement 0.244334 0.010000 NO RMS Displacement 0.053092 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526898 0.000000 3 C 2.525813 1.543927 0.000000 4 O 2.847796 2.427868 1.411427 0.000000 5 C 2.490213 2.889831 2.400955 1.432355 0.000000 6 C 1.525483 2.527261 2.915511 2.436001 1.527834 7 C 3.853729 4.255854 3.665414 2.342152 1.526972 8 O 4.851438 5.154316 4.243035 2.969603 2.374527 9 O 1.421641 2.438774 3.787609 4.125883 3.722011 10 O 2.420563 3.768458 4.173694 3.647685 2.379537 11 O 2.367025 1.438830 2.449581 3.675503 4.138012 12 O 4.329609 4.790000 4.449934 3.134688 2.436966 13 O 3.021915 2.420015 1.405220 2.322084 2.881499 14 H 1.101067 2.143100 2.798180 3.249901 2.745240 15 H 2.154931 1.096429 2.173375 2.755269 3.352182 16 H 3.477125 2.195464 1.098680 1.979507 3.281632 17 H 2.789194 3.309267 2.699211 2.086822 1.095587 18 H 2.158255 2.819761 3.322167 2.712250 2.147964 19 H 5.661056 5.974570 5.093440 3.752855 3.209298 20 H 1.936548 2.587224 4.036117 4.658078 4.414503 21 H 2.531350 3.984253 4.700111 4.345138 3.214863 22 H 3.193991 1.976432 2.794202 4.078129 4.784841 23 H 2.962586 2.341837 1.918376 3.090948 3.543641 6 7 8 9 10 6 C 0.000000 7 C 2.525277 0.000000 8 O 3.674065 1.354007 0.000000 9 O 2.377029 4.890801 6.020476 0.000000 10 O 1.417443 2.963942 3.955123 2.855906 0.000000 11 O 3.738563 5.590520 6.380713 2.880179 4.768969 12 O 2.870201 1.208506 2.258950 5.098345 3.197805 13 O 3.559347 4.214542 4.472588 4.348870 4.514969 14 H 2.134542 4.189675 4.961910 2.076700 2.592949 15 H 2.843061 4.475846 5.511321 2.629514 4.163143 16 H 3.854724 4.313623 4.806732 4.597951 5.181610 17 H 2.163156 2.153999 2.473951 4.091022 2.579698 18 H 1.099286 2.686407 4.004519 2.596949 2.081953 19 H 4.371409 1.879876 0.972965 6.746377 4.558753 20 H 3.215035 5.701395 6.763213 0.971064 3.699371 21 H 1.928920 3.837799 4.900210 2.442558 0.971392 22 H 4.465108 6.163103 6.946085 3.595787 5.600934 23 H 3.879184 4.984732 5.346639 4.113844 4.774895 11 12 13 14 15 11 O 0.000000 12 O 6.195851 0.000000 13 O 2.737442 5.216245 0.000000 14 H 2.525897 4.866238 2.743248 0.000000 15 H 2.096849 4.765215 3.350134 3.049464 0.000000 16 H 2.862971 5.012773 2.063224 3.836610 2.445107 17 H 4.297189 3.233838 2.603636 2.590815 4.029531 18 H 4.136477 2.594897 4.276313 3.049384 2.695805 19 H 7.254991 2.301921 5.412066 5.845082 6.222315 20 H 2.503449 5.996202 4.450939 2.296453 2.859346 21 H 4.846200 3.897238 5.097484 2.786454 4.279146 22 H 0.969954 6.719664 3.226330 3.476800 2.241490 23 H 2.133362 5.927258 0.975165 2.550227 3.353510 16 17 18 19 20 16 H 0.000000 17 H 3.663906 0.000000 18 H 4.050577 3.058069 0.000000 19 H 5.573807 3.414043 4.535223 0.000000 20 H 4.772031 4.664940 3.501581 7.541614 0.000000 21 H 5.687327 3.462226 2.334091 5.465627 3.282371 22 H 2.832674 5.037767 4.702234 7.789447 3.182783 23 H 2.508756 3.249021 4.618017 6.296940 4.008716 21 22 23 21 H 0.000000 22 H 5.672975 0.000000 23 H 5.206856 2.669380 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252971 0.900356 0.201167 2 6 0 1.784091 -0.290361 -0.593517 3 6 0 0.921742 -1.545092 -0.337168 4 8 0 -0.442327 -1.258032 -0.558613 5 6 0 -0.980560 -0.199988 0.242941 6 6 0 -0.241146 1.110067 -0.024075 7 6 0 -2.447081 -0.110071 -0.172837 8 8 0 -3.199115 -1.001443 0.515084 9 8 0 1.912641 2.106373 -0.161356 10 8 0 -0.749395 2.083034 0.872676 11 8 0 3.129379 -0.503991 -0.130059 12 8 0 -2.896460 0.639955 -1.007108 13 8 0 1.132277 -2.020022 0.968496 14 1 0 1.402686 0.692930 1.272105 15 1 0 1.773052 -0.047860 -1.662736 16 1 0 1.138487 -2.333773 -1.070723 17 1 0 -0.920114 -0.454114 1.306933 18 1 0 -0.417914 1.405850 -1.067960 19 1 0 -4.107210 -0.920455 0.175281 20 1 0 2.853738 1.978356 0.040917 21 1 0 -0.225094 2.887395 0.725313 22 1 0 3.619247 -0.991274 -0.810791 23 1 0 2.047015 -1.773494 1.199634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2341072 0.6174642 0.4658413 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 920.9333091914 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.181479241 A.U. after 12 cycles Convg = 0.8708D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003123173 RMS 0.000578296 Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 4.08D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00121 0.00507 0.00816 0.01001 0.01303 Eigenvalues --- 0.01313 0.01330 0.01527 0.02660 0.03024 Eigenvalues --- 0.03227 0.04008 0.04706 0.04899 0.04976 Eigenvalues --- 0.05212 0.05482 0.05655 0.05856 0.06642 Eigenvalues --- 0.07126 0.07182 0.07690 0.08498 0.09764 Eigenvalues --- 0.11190 0.11305 0.14881 0.15967 0.16005 Eigenvalues --- 0.16103 0.16416 0.16743 0.17096 0.18021 Eigenvalues --- 0.18901 0.19714 0.20890 0.24242 0.25975 Eigenvalues --- 0.26795 0.27000 0.27849 0.30447 0.34183 Eigenvalues --- 0.34309 0.34348 0.34426 0.34509 0.36392 Eigenvalues --- 0.37933 0.40490 0.41145 0.41352 0.42782 Eigenvalues --- 0.44340 0.51389 0.51433 0.51541 0.51757 Eigenvalues --- 0.65844 0.86661 1.017961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.764 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.38389 -0.38389 Cosine: 0.982 > 0.970 Length: 1.018 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.05596007 RMS(Int)= 0.00375206 Iteration 2 RMS(Cart)= 0.00427272 RMS(Int)= 0.00005231 Iteration 3 RMS(Cart)= 0.00002749 RMS(Int)= 0.00004608 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004608 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88542 -0.00041 0.00143 0.00048 0.00194 2.88736 R2 2.88274 -0.00014 -0.00070 -0.00121 -0.00192 2.88082 R3 2.68651 0.00096 -0.00035 0.00104 0.00069 2.68720 R4 2.08072 -0.00029 0.00044 -0.00032 0.00012 2.08084 R5 2.91760 -0.00042 0.00117 0.00022 0.00141 2.91901 R6 2.71899 -0.00007 0.00094 0.00070 0.00164 2.72064 R7 2.07195 0.00028 -0.00049 -0.00005 -0.00054 2.07141 R8 2.66721 -0.00264 0.00387 0.00104 0.00492 2.67213 R9 2.65548 0.00057 -0.00178 -0.00046 -0.00224 2.65325 R10 2.07620 0.00077 -0.00096 0.00062 -0.00034 2.07587 R11 2.70676 0.00136 -0.00162 0.00221 0.00057 2.70733 R12 2.88719 0.00006 -0.00001 0.00046 0.00044 2.88763 R13 2.88556 0.00114 -0.00302 -0.00068 -0.00370 2.88186 R14 2.07036 -0.00021 -0.00029 -0.00147 -0.00176 2.06860 R15 2.67858 0.00009 0.00022 0.00043 0.00065 2.67923 R16 2.07735 0.00003 -0.00010 -0.00009 -0.00019 2.07716 R17 2.55870 -0.00312 -0.00067 -0.00276 -0.00342 2.55528 R18 2.28375 -0.00084 0.00056 -0.00003 0.00053 2.28428 R19 1.83864 0.00279 -0.00340 -0.00040 -0.00380 1.83484 R20 1.83505 -0.00026 0.00015 -0.00031 -0.00016 1.83489 R21 1.83566 -0.00022 0.00022 -0.00007 0.00015 1.83582 R22 1.83295 0.00024 0.00012 0.00022 0.00034 1.83329 R23 1.84279 -0.00044 0.00045 0.00015 0.00060 1.84339 A1 1.95093 -0.00008 0.00164 -0.00156 0.00001 1.95095 A2 1.94704 0.00029 -0.00193 0.00064 -0.00127 1.94576 A3 1.88810 -0.00009 -0.00082 0.00019 -0.00062 1.88748 A4 1.87570 -0.00021 0.00191 -0.00041 0.00154 1.87724 A5 1.87831 0.00002 0.00009 0.00104 0.00114 1.87945 A6 1.92276 0.00006 -0.00083 0.00012 -0.00073 1.92203 A7 1.93163 -0.00005 0.00227 0.00207 0.00429 1.93592 A8 1.84769 -0.00002 -0.00122 -0.00037 -0.00158 1.84611 A9 1.90875 0.00016 0.00023 -0.00130 -0.00106 1.90770 A10 1.92632 0.00019 -0.00011 0.00009 0.00001 1.92633 A11 1.91350 -0.00013 0.00042 -0.00042 -0.00000 1.91350 A12 1.93517 -0.00014 -0.00160 -0.00006 -0.00168 1.93349 A13 1.92673 0.00070 -0.00204 -0.00104 -0.00315 1.92358 A14 1.92331 -0.00007 0.00094 0.00094 0.00188 1.92519 A15 1.94157 -0.00062 0.00200 -0.00121 0.00080 1.94238 A16 1.93833 -0.00080 0.00234 0.00020 0.00258 1.94091 A17 1.80483 -0.00003 -0.00218 -0.00014 -0.00231 1.80252 A18 1.92644 0.00081 -0.00120 0.00116 -0.00005 1.92639 A19 2.01041 -0.00015 -0.00098 -0.00214 -0.00326 2.00715 A20 1.93235 -0.00021 -0.00321 -0.00495 -0.00828 1.92407 A21 1.82556 0.00027 -0.00036 0.00158 0.00123 1.82679 A22 1.92986 -0.00005 0.00026 0.00033 0.00062 1.93048 A23 1.94628 -0.00009 -0.00024 -0.00351 -0.00373 1.94255 A24 1.91975 0.00000 0.00220 0.00332 0.00553 1.92528 A25 1.90825 0.00010 0.00128 0.00316 0.00442 1.91267 A26 1.90745 -0.00014 -0.00178 -0.00113 -0.00304 1.90441 A27 1.93066 0.00000 0.00085 0.00162 0.00252 1.93318 A28 1.91208 -0.00002 0.00148 0.00049 0.00197 1.91405 A29 1.88019 -0.00012 0.00208 0.00169 0.00382 1.88401 A30 1.89532 0.00015 -0.00159 -0.00327 -0.00483 1.89049 A31 1.93737 0.00013 -0.00111 0.00048 -0.00066 1.93671 A32 1.93512 0.00071 0.00178 0.00519 0.00675 1.94187 A33 2.19154 -0.00034 -0.00136 -0.00402 -0.00560 2.18594 A34 2.15649 -0.00037 -0.00030 -0.00153 -0.00205 2.15443 A35 1.86100 -0.00114 0.00377 -0.00078 0.00298 1.86398 A36 1.85954 0.00031 -0.00026 0.00083 0.00057 1.86011 A37 1.85343 0.00007 -0.00018 -0.00033 -0.00051 1.85292 A38 1.89730 -0.00007 0.00005 -0.00100 -0.00096 1.89635 A39 1.84973 -0.00021 -0.00035 0.00215 0.00180 1.85153 D1 -0.89741 0.00019 0.00636 0.00246 0.00885 -0.88857 D2 -2.98492 0.00000 0.00599 0.00145 0.00746 -2.97746 D3 1.21243 0.00010 0.00846 0.00241 0.01088 1.22332 D4 -2.99811 0.00031 0.00411 0.00362 0.00775 -2.99036 D5 1.19757 0.00012 0.00374 0.00261 0.00636 1.20393 D6 -0.88827 0.00022 0.00622 0.00357 0.00979 -0.87848 D7 1.16756 0.00011 0.00692 0.00294 0.00986 1.17742 D8 -0.91995 -0.00008 0.00655 0.00193 0.00847 -0.91147 D9 -3.00578 0.00002 0.00902 0.00289 0.01190 -2.99388 D10 0.91865 0.00013 0.00012 0.00483 0.00492 0.92356 D11 2.98593 -0.00011 0.00208 0.00719 0.00924 2.99518 D12 -1.15599 0.00005 0.00223 0.00920 0.01143 -1.14456 D13 3.06054 0.00030 0.00003 0.00437 0.00438 3.06492 D14 -1.15536 0.00007 0.00199 0.00673 0.00871 -1.14665 D15 0.98590 0.00022 0.00215 0.00873 0.01090 0.99680 D16 -1.15216 0.00027 0.00011 0.00485 0.00495 -1.14720 D17 0.91513 0.00004 0.00208 0.00721 0.00928 0.92441 D18 3.05639 0.00019 0.00223 0.00921 0.01147 3.06786 D19 -1.05965 -0.00004 -0.00457 -0.00631 -0.01091 -1.07056 D20 3.07923 0.00001 -0.00669 -0.00449 -0.01116 3.06808 D21 1.03760 0.00007 -0.00745 -0.00556 -0.01301 1.02459 D22 0.91301 0.00021 -0.00708 -0.00357 -0.01065 0.90236 D23 -1.23445 0.00079 -0.00930 -0.00377 -0.01305 -1.24750 D24 2.90623 0.00023 -0.00979 -0.00507 -0.01486 2.89137 D25 2.95258 0.00027 -0.00727 -0.00271 -0.00998 2.94260 D26 0.80512 0.00085 -0.00949 -0.00290 -0.01238 0.79275 D27 -1.33739 0.00029 -0.00998 -0.00420 -0.01419 -1.35158 D28 -1.19402 0.00013 -0.00907 -0.00301 -0.01208 -1.20610 D29 2.94171 0.00071 -0.01130 -0.00320 -0.01448 2.92723 D30 0.79920 0.00015 -0.01179 -0.00451 -0.01629 0.78291 D31 -2.75844 -0.00021 0.00130 -0.01188 -0.01061 -2.76906 D32 1.43375 -0.00024 -0.00064 -0.01419 -0.01481 1.41894 D33 -0.69006 -0.00011 -0.00001 -0.01368 -0.01369 -0.70375 D34 -1.01737 0.00004 -0.00281 -0.00258 -0.00534 -1.02271 D35 1.12131 -0.00011 -0.00142 -0.00197 -0.00336 1.11795 D36 -3.09570 0.00045 -0.00293 -0.00059 -0.00350 -3.09920 D37 -0.51526 0.00021 0.01236 0.01645 0.02878 -0.48648 D38 -2.65592 -0.00009 0.01271 0.01698 0.02971 -2.62620 D39 1.63610 -0.00007 0.01471 0.01635 0.03106 1.66716 D40 1.05638 -0.00018 0.01143 0.01002 0.02139 1.07778 D41 -3.12821 -0.00024 0.00923 0.00419 0.01341 -3.11480 D42 -1.07584 -0.00001 0.01065 0.00896 0.01960 -1.05624 D43 -0.96348 0.00013 -0.00875 -0.01116 -0.01985 -0.98333 D44 -3.06199 0.00028 -0.00998 -0.01347 -0.02340 -3.08540 D45 1.12155 0.00011 -0.00895 -0.01316 -0.02207 1.09947 D46 -2.98841 -0.00001 -0.00613 -0.00788 -0.01401 -3.00242 D47 1.19627 0.00014 -0.00736 -0.01019 -0.01756 1.17871 D48 -0.90338 -0.00003 -0.00634 -0.00988 -0.01623 -0.91961 D49 1.17464 -0.00008 -0.00908 -0.01181 -0.02090 1.15374 D50 -0.92387 0.00007 -0.01031 -0.01412 -0.02445 -0.94832 D51 -3.02352 -0.00010 -0.00928 -0.01382 -0.02312 -3.04664 D52 1.47881 0.00009 0.06484 0.10844 0.17333 1.65214 D53 -1.65381 0.00086 0.05738 0.15237 0.20979 -1.44402 D54 -2.71512 -0.00004 0.06064 0.10163 0.16225 -2.55287 D55 0.43546 0.00072 0.05319 0.14556 0.19870 0.63416 D56 -0.58831 -0.00004 0.06412 0.10566 0.16978 -0.41853 D57 2.56226 0.00073 0.05666 0.14959 0.20623 2.76849 D58 0.99339 0.00010 -0.00661 -0.01184 -0.01842 0.97497 D59 3.07719 -0.00015 -0.00702 -0.01124 -0.01829 3.05890 D60 -1.13306 0.00003 -0.00831 -0.01390 -0.02220 -1.15527 D61 -3.09729 0.00021 0.00019 0.02233 0.02255 -3.07474 D62 0.03554 -0.00054 0.00745 -0.02057 -0.01315 0.02239 Item Value Threshold Converged? Maximum Force 0.003123 0.002500 NO RMS Force 0.000578 0.001667 YES Maximum Displacement 0.342340 0.010000 NO RMS Displacement 0.056244 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527923 0.000000 3 C 2.531011 1.544673 0.000000 4 O 2.846140 2.427931 1.414032 0.000000 5 C 2.486888 2.888715 2.400910 1.432656 0.000000 6 C 1.524465 2.527279 2.916651 2.429460 1.528066 7 C 3.848373 4.257918 3.665782 2.341917 1.525014 8 O 4.828241 5.198099 4.327925 3.073772 2.376889 9 O 1.422005 2.438877 3.790629 4.122126 3.721206 10 O 2.422095 3.771112 4.182491 3.647036 2.383309 11 O 2.367128 1.439700 2.450912 3.676502 4.131649 12 O 4.343566 4.751013 4.373881 3.038656 2.431959 13 O 3.036466 2.421277 1.404037 2.325315 2.880932 14 H 1.101131 2.143577 2.808424 3.253582 2.739800 15 H 2.154842 1.096141 2.173816 2.759892 3.361607 16 H 3.480043 2.196568 1.098501 1.979809 3.280840 17 H 2.779476 3.295236 2.689737 2.086805 1.094653 18 H 2.158726 2.815732 3.310295 2.689770 2.144509 19 H 5.642485 6.007994 5.152555 3.822139 3.209016 20 H 1.937199 2.592211 4.043608 4.658854 4.412405 21 H 2.525214 3.979418 4.701973 4.340422 3.216994 22 H 3.195828 1.976695 2.787925 4.076727 4.779076 23 H 2.961352 2.337136 1.918804 3.089382 3.527925 6 7 8 9 10 6 C 0.000000 7 C 2.520644 0.000000 8 O 3.634007 1.352194 0.000000 9 O 2.377820 4.888508 5.983470 0.000000 10 O 1.417786 2.952660 3.841397 2.854547 0.000000 11 O 3.737461 5.587251 6.411022 2.882597 4.770748 12 O 2.907302 1.208787 2.256331 5.134296 3.298698 13 O 3.569362 4.209135 4.524642 4.363077 4.539645 14 H 2.134558 4.179193 4.912442 2.076547 2.599955 15 H 2.847536 4.493009 5.585764 2.624264 4.165412 16 H 3.851058 4.314376 4.931194 4.597171 5.184917 17 H 2.166674 2.154817 2.439709 4.085535 2.599416 18 H 1.099185 2.683835 3.989765 2.604527 2.081715 19 H 4.341398 1.878844 0.970954 6.718462 4.469473 20 H 3.215179 5.698416 6.731097 0.970980 3.695596 21 H 1.928929 3.833230 4.793330 2.433706 0.971472 22 H 4.465969 6.163190 7.001189 3.602281 5.604114 23 H 3.872870 4.967195 5.368836 4.114792 4.779262 11 12 13 14 15 11 O 0.000000 12 O 6.162094 0.000000 13 O 2.734423 5.163756 0.000000 14 H 2.521098 4.893451 2.766662 0.000000 15 H 2.096204 4.721308 3.349275 3.048547 0.000000 16 H 2.871376 4.900350 2.062025 3.847071 2.441329 17 H 4.273211 3.261918 2.593753 2.577866 4.025907 18 H 4.135952 2.608911 4.273556 3.050539 2.697000 19 H 7.277338 2.300383 5.442795 5.804705 6.285603 20 H 2.510824 6.024389 4.466456 2.291939 2.859188 21 H 4.839470 4.008810 5.114464 2.783138 4.273834 22 H 0.970136 6.668742 3.209065 3.472439 2.243566 23 H 2.127047 5.877351 0.975482 2.552211 3.348571 16 17 18 19 20 16 H 0.000000 17 H 3.656216 0.000000 18 H 4.030178 3.058391 0.000000 19 H 5.664821 3.391524 4.525327 0.000000 20 H 4.779324 4.653255 3.509999 7.517018 0.000000 21 H 5.683687 3.473883 2.341733 5.382905 3.268973 22 H 2.833027 5.012171 4.704061 7.832796 3.195889 23 H 2.520892 3.217573 4.605718 6.305420 4.012723 21 22 23 21 H 0.000000 22 H 5.669207 0.000000 23 H 5.202998 2.654764 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245316 0.907408 -0.204572 2 6 0 -1.792924 -0.283109 0.581140 3 6 0 -0.933192 -1.544008 0.342376 4 8 0 0.431508 -1.256102 0.575167 5 6 0 0.976556 -0.209216 -0.236901 6 6 0 0.247014 1.105498 0.035646 7 6 0 2.442585 -0.124875 0.174578 8 8 0 3.225130 -0.862620 -0.645047 9 8 0 -1.902034 2.115985 0.156207 10 8 0 0.771688 2.086566 -0.843182 11 8 0 -3.132139 -0.490251 0.095001 12 8 0 2.864171 0.476726 1.134529 13 8 0 -1.134565 -2.031836 -0.958697 14 1 0 -1.387401 0.704739 -1.277524 15 1 0 -1.800469 -0.039377 1.649813 16 1 0 -1.156100 -2.324725 1.082307 17 1 0 0.907590 -0.469139 -1.298009 18 1 0 0.418951 1.384931 1.084724 19 1 0 4.127794 -0.813024 -0.290800 20 1 0 -2.840050 1.998364 -0.065365 21 1 0 0.240467 2.887648 -0.702368 22 1 0 -3.631830 -0.984905 0.763425 23 1 0 -2.037350 -1.762447 -1.211628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2348379 0.6131373 0.4683412 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 920.7005797443 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.181766867 A.U. after 15 cycles Convg = 0.6452D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004745907 RMS 0.000701140 Step number 9 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 4.74D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00070 0.00514 0.00727 0.00969 0.01305 Eigenvalues --- 0.01314 0.01331 0.01529 0.03017 0.03153 Eigenvalues --- 0.03909 0.04522 0.04703 0.04891 0.05039 Eigenvalues --- 0.05233 0.05473 0.05688 0.05878 0.06630 Eigenvalues --- 0.07135 0.07197 0.07691 0.08472 0.09662 Eigenvalues --- 0.11019 0.11331 0.14749 0.15971 0.16004 Eigenvalues --- 0.16102 0.16414 0.16708 0.17072 0.17994 Eigenvalues --- 0.18772 0.19658 0.20919 0.24091 0.25918 Eigenvalues --- 0.26822 0.26993 0.27763 0.30455 0.34176 Eigenvalues --- 0.34315 0.34344 0.34396 0.34454 0.36635 Eigenvalues --- 0.37860 0.40298 0.41123 0.41232 0.42192 Eigenvalues --- 0.43287 0.51401 0.51428 0.51501 0.51650 Eigenvalues --- 0.67259 0.82436 1.014381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.50872 0.43510 -1.64536 0.14535 0.41846 DIIS coeff's: 0.24943 -0.18036 0.08569 -0.01704 Cosine: 0.702 > 0.410 Length: 1.947 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.06573033 RMS(Int)= 0.01659973 Iteration 2 RMS(Cart)= 0.02455832 RMS(Int)= 0.00068870 Iteration 3 RMS(Cart)= 0.00087741 RMS(Int)= 0.00009527 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00009527 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88736 -0.00071 -0.00064 -0.00110 -0.00174 2.88561 R2 2.88082 -0.00009 -0.00155 -0.00012 -0.00159 2.87923 R3 2.68720 0.00077 0.00177 0.00077 0.00254 2.68974 R4 2.08084 -0.00023 -0.00053 -0.00036 -0.00089 2.07995 R5 2.91901 -0.00049 0.00016 -0.00180 -0.00160 2.91741 R6 2.72064 -0.00046 0.00136 -0.00179 -0.00043 2.72021 R7 2.07141 0.00039 0.00026 0.00037 0.00063 2.07204 R8 2.67213 -0.00345 -0.00070 -0.00186 -0.00264 2.66949 R9 2.65325 0.00081 -0.00232 0.00285 0.00054 2.65378 R10 2.07587 0.00075 0.00040 0.00156 0.00196 2.07783 R11 2.70733 0.00069 0.00115 0.00366 0.00481 2.71214 R12 2.88763 -0.00000 0.00093 0.00150 0.00237 2.89000 R13 2.88186 0.00178 -0.00409 0.00428 0.00019 2.88205 R14 2.06860 -0.00010 -0.00133 -0.00168 -0.00301 2.06558 R15 2.67923 -0.00006 0.00033 0.00038 0.00071 2.67994 R16 2.07716 0.00017 -0.00009 0.00045 0.00035 2.07751 R17 2.55528 -0.00186 -0.00555 -0.00249 -0.00804 2.54724 R18 2.28428 -0.00075 0.00068 -0.00047 0.00021 2.28449 R19 1.83484 0.00475 -0.00259 0.00509 0.00250 1.83734 R20 1.83489 -0.00022 -0.00054 -0.00004 -0.00058 1.83430 R21 1.83582 -0.00018 -0.00026 0.00025 -0.00001 1.83581 R22 1.83329 0.00014 0.00068 -0.00015 0.00052 1.83381 R23 1.84339 -0.00072 -0.00011 -0.00068 -0.00079 1.84260 A1 1.95095 -0.00027 -0.00275 -0.00522 -0.00765 1.94329 A2 1.94576 0.00044 -0.00175 0.00503 0.00325 1.94901 A3 1.88748 -0.00000 -0.00116 0.00394 0.00271 1.89020 A4 1.87724 -0.00023 0.00092 -0.00322 -0.00249 1.87476 A5 1.87945 0.00002 0.00398 -0.00045 0.00353 1.88298 A6 1.92203 0.00004 0.00092 -0.00028 0.00068 1.92271 A7 1.93592 -0.00021 -0.00027 0.00006 0.00010 1.93602 A8 1.84611 -0.00009 0.00176 -0.00054 0.00113 1.84725 A9 1.90770 0.00023 0.00093 -0.00387 -0.00303 1.90467 A10 1.92633 0.00032 0.00198 -0.00010 0.00165 1.92798 A11 1.91350 -0.00016 0.00096 -0.00271 -0.00174 1.91176 A12 1.93349 -0.00009 -0.00544 0.00729 0.00196 1.93545 A13 1.92358 0.00107 -0.00338 0.00519 0.00207 1.92565 A14 1.92519 -0.00029 0.00383 -0.00585 -0.00200 1.92320 A15 1.94238 -0.00065 0.00106 -0.00567 -0.00472 1.93766 A16 1.94091 -0.00082 -0.00151 -0.00137 -0.00302 1.93789 A17 1.80252 -0.00018 -0.00158 0.00696 0.00534 1.80786 A18 1.92639 0.00088 0.00116 0.00152 0.00268 1.92907 A19 2.00715 -0.00024 -0.00592 0.00019 -0.00549 2.00166 A20 1.92407 -0.00008 -0.00512 -0.00421 -0.00923 1.91483 A21 1.82679 0.00005 -0.00194 0.00458 0.00240 1.82918 A22 1.93048 0.00000 -0.00042 0.00092 0.00048 1.93096 A23 1.94255 -0.00014 -0.00191 -0.00703 -0.00904 1.93352 A24 1.92528 -0.00014 0.00355 0.00226 0.00577 1.93106 A25 1.91267 0.00031 0.00571 0.00355 0.00933 1.92199 A26 1.90441 -0.00017 -0.00146 0.00159 0.00042 1.90483 A27 1.93318 0.00014 0.00089 0.00353 0.00424 1.93742 A28 1.91405 -0.00012 0.00300 -0.00485 -0.00188 1.91217 A29 1.88401 -0.00029 0.00318 -0.00098 0.00209 1.88610 A30 1.89049 0.00025 -0.00383 -0.00272 -0.00663 1.88386 A31 1.93671 0.00018 -0.00190 0.00337 0.00152 1.93823 A32 1.94187 0.00035 0.00615 0.00731 0.01350 1.95537 A33 2.18594 -0.00082 -0.00601 -0.00637 -0.01234 2.17361 A34 2.15443 0.00051 -0.00011 -0.00045 -0.00051 2.15392 A35 1.86398 -0.00158 -0.00366 -0.00108 -0.00474 1.85924 A36 1.86011 0.00031 0.00085 0.00138 0.00223 1.86235 A37 1.85292 0.00006 -0.00008 -0.00082 -0.00090 1.85202 A38 1.89635 0.00001 -0.00070 -0.00235 -0.00305 1.89330 A39 1.85153 -0.00038 -0.00351 0.00539 0.00188 1.85341 D1 -0.88857 0.00025 -0.00070 -0.00299 -0.00385 -0.89242 D2 -2.97746 0.00003 -0.00387 -0.00258 -0.00657 -2.98403 D3 1.22332 0.00007 0.00100 -0.00887 -0.00793 1.21538 D4 -2.99036 0.00042 0.00122 0.00124 0.00236 -2.98801 D5 1.20393 0.00021 -0.00195 0.00165 -0.00036 1.20356 D6 -0.87848 0.00024 0.00291 -0.00464 -0.00173 -0.88021 D7 1.17742 0.00011 0.00186 -0.00413 -0.00232 1.17510 D8 -0.91147 -0.00011 -0.00131 -0.00372 -0.00504 -0.91652 D9 -2.99388 -0.00007 0.00356 -0.01001 -0.00641 -3.00029 D10 0.92356 0.00018 0.00318 0.01080 0.01405 0.93762 D11 2.99518 -0.00020 0.00670 0.01271 0.01946 3.01464 D12 -1.14456 0.00005 0.00690 0.01602 0.02294 -1.12162 D13 3.06492 0.00040 0.00003 0.01161 0.01163 3.07656 D14 -1.14665 0.00002 0.00355 0.01351 0.01704 -1.12960 D15 0.99680 0.00027 0.00375 0.01682 0.02052 1.01732 D16 -1.14720 0.00033 0.00368 0.00930 0.01298 -1.13422 D17 0.92441 -0.00005 0.00720 0.01121 0.01839 0.94280 D18 3.06786 0.00020 0.00741 0.01452 0.02187 3.08972 D19 -1.07056 -0.00011 -0.01000 0.00188 -0.00800 -1.07856 D20 3.06808 0.00011 -0.00612 0.00738 0.00115 3.06923 D21 1.02459 0.00020 -0.01190 0.00991 -0.00200 1.02259 D22 0.90236 0.00029 0.00568 -0.00237 0.00327 0.90563 D23 -1.24750 0.00080 0.00728 -0.00019 0.00704 -1.24045 D24 2.89137 0.00033 0.00238 0.00591 0.00828 2.89964 D25 2.94260 0.00025 0.00883 -0.00306 0.00576 2.94836 D26 0.79275 0.00076 0.01042 -0.00088 0.00953 0.80227 D27 -1.35158 0.00029 0.00553 0.00522 0.01076 -1.34082 D28 -1.20610 0.00025 0.00399 0.00421 0.00813 -1.19797 D29 2.92723 0.00075 0.00559 0.00639 0.01190 2.93913 D30 0.78291 0.00028 0.00069 0.01248 0.01314 0.79604 D31 -2.76906 -0.00025 -0.02803 -0.01189 -0.03977 -2.80882 D32 1.41894 -0.00011 -0.02973 -0.01159 -0.04146 1.37748 D33 -0.70375 -0.00007 -0.02868 -0.01299 -0.04169 -0.74544 D34 -1.02271 0.00011 -0.01129 0.00683 -0.00473 -1.02743 D35 1.11795 -0.00008 -0.00982 0.00206 -0.00789 1.11005 D36 -3.09920 0.00046 -0.01017 0.00714 -0.00316 -3.10236 D37 -0.48648 0.00026 0.00788 0.00591 0.01391 -0.47257 D38 -2.62620 -0.00034 0.01049 0.00432 0.01473 -2.61148 D39 1.66716 -0.00017 0.01269 -0.00427 0.00839 1.67555 D40 1.07778 -0.00033 0.01376 -0.00477 0.00899 1.08677 D41 -3.11480 -0.00050 0.00765 -0.01261 -0.00498 -3.11978 D42 -1.05624 -0.00010 0.01311 -0.00538 0.00764 -1.04860 D43 -0.98333 0.00006 -0.00995 -0.00747 -0.01752 -1.00085 D44 -3.08540 0.00017 -0.01200 -0.01207 -0.02414 -3.10953 D45 1.09947 -0.00003 -0.00936 -0.01399 -0.02338 1.07609 D46 -3.00242 0.00013 -0.00319 -0.00634 -0.00962 -3.01204 D47 1.17871 0.00023 -0.00524 -0.01094 -0.01624 1.16247 D48 -0.91961 0.00004 -0.00261 -0.01286 -0.01548 -0.93509 D49 1.15374 -0.00008 -0.01161 -0.00763 -0.01928 1.13446 D50 -0.94832 0.00002 -0.01366 -0.01223 -0.02590 -0.97422 D51 -3.04664 -0.00017 -0.01103 -0.01415 -0.02514 -3.07178 D52 1.65214 0.00091 0.15993 0.12750 0.28732 1.93946 D53 -1.44402 -0.00015 0.15137 0.11574 0.26702 -1.17700 D54 -2.55287 0.00078 0.15149 0.12157 0.27315 -2.27972 D55 0.63416 -0.00028 0.14292 0.10981 0.25285 0.88701 D56 -0.41853 0.00073 0.15864 0.12216 0.28077 -0.13776 D57 2.76849 -0.00033 0.15007 0.11040 0.26047 3.02896 D58 0.97497 0.00015 -0.01534 -0.00740 -0.02282 0.95215 D59 3.05890 -0.00015 -0.01461 -0.00400 -0.01850 3.04040 D60 -1.15527 0.00008 -0.01841 -0.00598 -0.02441 -1.17968 D61 -3.07474 -0.00096 -0.00011 -0.02138 -0.02152 -3.09626 D62 0.02239 0.00003 0.00816 -0.01006 -0.00186 0.02053 Item Value Threshold Converged? Maximum Force 0.004746 0.002500 NO RMS Force 0.000701 0.001667 YES Maximum Displacement 0.519131 0.010000 NO RMS Displacement 0.088377 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527001 0.000000 3 C 2.529646 1.543828 0.000000 4 O 2.848414 2.427852 1.412636 0.000000 5 C 2.487597 2.887706 2.397681 1.435204 0.000000 6 C 1.523623 2.519254 2.908121 2.424718 1.529320 7 C 3.844523 4.255622 3.665715 2.346141 1.525114 8 O 4.778316 5.253676 4.469649 3.237946 2.384411 9 O 1.423350 2.441889 3.792062 4.125022 3.722293 10 O 2.425228 3.769302 4.183635 3.647293 2.386451 11 O 2.367216 1.439473 2.451426 3.677083 4.131387 12 O 4.371730 4.697467 4.266770 2.915265 2.424465 13 O 3.029356 2.419118 1.404320 2.321987 2.868668 14 H 1.100662 2.144450 2.808114 3.255547 2.736587 15 H 2.152054 1.096474 2.172041 2.755280 3.357680 16 H 3.478296 2.193201 1.099539 1.983454 3.283645 17 H 2.775238 3.288425 2.682199 2.088142 1.093060 18 H 2.156751 2.793979 3.283476 2.666344 2.140799 19 H 5.597285 6.053793 5.271065 3.953651 3.213349 20 H 1.939684 2.601326 4.050928 4.666049 4.415140 21 H 2.518922 3.968397 4.694959 4.336930 3.218595 22 H 3.200472 1.974648 2.767161 4.059680 4.767581 23 H 2.943055 2.332429 1.920047 3.084181 3.508078 6 7 8 9 10 6 C 0.000000 7 C 2.513952 0.000000 8 O 3.543210 1.347941 0.000000 9 O 2.376028 4.881970 5.889929 0.000000 10 O 1.418163 2.936928 3.625227 2.846645 0.000000 11 O 3.733114 5.586149 6.465476 2.886602 4.776890 12 O 2.969322 1.208899 2.252314 5.193012 3.435745 13 O 3.558229 4.202553 4.644870 4.359730 4.543562 14 H 2.136119 4.172733 4.840315 2.077834 2.614864 15 H 2.832242 4.485908 5.648995 2.625724 4.150105 16 H 3.844399 4.323270 5.138038 4.597686 5.185886 17 H 2.170751 2.160497 2.422192 4.082086 2.618739 18 H 1.099371 2.675743 3.924049 2.609629 2.083246 19 H 4.261748 1.872932 0.972278 6.631326 4.277002 20 H 3.214424 5.694412 6.656109 0.970670 3.691441 21 H 1.928635 3.823378 4.579534 2.415375 0.971466 22 H 4.460314 6.151929 7.077052 3.625170 5.609444 23 H 3.852095 4.952422 5.445244 4.101992 4.771740 11 12 13 14 15 11 O 0.000000 12 O 6.114790 0.000000 13 O 2.737719 5.076170 0.000000 14 H 2.526027 4.931949 2.759520 0.000000 15 H 2.097639 4.645759 3.348171 3.047972 0.000000 16 H 2.863936 4.757522 2.064947 3.845757 2.439225 17 H 4.267347 3.281224 2.575118 2.569835 4.017395 18 H 4.118602 2.655260 4.248816 3.051111 2.664336 19 H 7.323684 2.291553 5.543173 5.741994 6.337708 20 H 2.521812 6.070665 4.469191 2.294410 2.869037 21 H 4.833486 4.161070 5.108098 2.786541 4.251792 22 H 0.970412 6.586797 3.187003 3.475750 2.254379 23 H 2.132025 5.802852 0.975064 2.530314 3.348952 16 17 18 19 20 16 H 0.000000 17 H 3.653546 0.000000 18 H 4.002597 3.058076 0.000000 19 H 5.846249 3.381615 4.463209 0.000000 20 H 4.784841 4.649993 3.512937 7.446623 0.000000 21 H 5.676026 3.484752 2.351855 5.188166 3.251981 22 H 2.799090 4.991220 4.686731 7.898008 3.231084 23 H 2.527804 3.188128 4.575473 6.369905 4.007099 21 22 23 21 H 0.000000 22 H 5.668938 0.000000 23 H 5.183507 2.641749 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227577 0.922447 -0.197452 2 6 0 -1.803957 -0.268795 0.564427 3 6 0 -0.968258 -1.541931 0.311171 4 8 0 0.398950 -1.289411 0.561200 5 6 0 0.970518 -0.241617 -0.235825 6 6 0 0.264494 1.080670 0.067339 7 6 0 2.434187 -0.183313 0.188731 8 8 0 3.261382 -0.604677 -0.788585 9 8 0 -1.858558 2.141738 0.178205 10 8 0 0.825739 2.080368 -0.767403 11 8 0 -3.144780 -0.440179 0.069553 12 8 0 2.817990 0.170610 1.279083 13 8 0 -1.164646 -1.997249 -1.002691 14 1 0 -1.362423 0.741694 -1.274765 15 1 0 -1.809132 -0.040931 1.636950 16 1 0 -1.221699 -2.330403 1.034404 17 1 0 0.896805 -0.482780 -1.299397 18 1 0 0.427011 1.315637 1.128940 19 1 0 4.161189 -0.574415 -0.421495 20 1 0 -2.796441 2.054293 -0.056162 21 1 0 0.297350 2.882208 -0.620421 22 1 0 -3.645066 -0.967021 0.712866 23 1 0 -2.052651 -1.692644 -1.266155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2422660 0.6068664 0.4724056 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 921.0251484246 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.182183134 A.U. after 15 cycles Convg = 0.3333D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003747057 RMS 0.000568938 Step number 10 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 6.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00088 0.00522 0.00557 0.00955 0.01304 Eigenvalues --- 0.01316 0.01336 0.01551 0.03033 0.03045 Eigenvalues --- 0.03952 0.04116 0.04717 0.04883 0.05044 Eigenvalues --- 0.05299 0.05495 0.05709 0.05884 0.06616 Eigenvalues --- 0.07118 0.07183 0.07713 0.08394 0.09757 Eigenvalues --- 0.10499 0.11315 0.14540 0.15987 0.16023 Eigenvalues --- 0.16043 0.16369 0.16481 0.17067 0.17791 Eigenvalues --- 0.18681 0.19620 0.20730 0.24428 0.25807 Eigenvalues --- 0.26698 0.27003 0.27982 0.30442 0.34094 Eigenvalues --- 0.34214 0.34329 0.34356 0.34447 0.36093 Eigenvalues --- 0.37063 0.38503 0.40989 0.41176 0.41938 Eigenvalues --- 0.43069 0.51347 0.51421 0.51474 0.51591 Eigenvalues --- 0.66593 0.78578 1.016821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.630 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.47565 -1.10464 0.24753 0.38146 Cosine: 0.738 > 0.710 Length: 1.507 GDIIS step was calculated using 4 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.02094966 RMS(Int)= 0.00029004 Iteration 2 RMS(Cart)= 0.00037937 RMS(Int)= 0.00004933 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00004933 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88561 -0.00043 -0.00347 -0.00036 -0.00385 2.88176 R2 2.87923 0.00022 0.00115 0.00209 0.00321 2.88244 R3 2.68974 -0.00010 0.00112 -0.00053 0.00060 2.69034 R4 2.07995 -0.00002 -0.00093 -0.00001 -0.00095 2.07900 R5 2.91741 0.00025 -0.00281 0.00185 -0.00102 2.91640 R6 2.72021 -0.00068 -0.00217 -0.00129 -0.00346 2.71675 R7 2.07204 0.00028 0.00113 0.00043 0.00157 2.07360 R8 2.66949 -0.00294 -0.00820 -0.00531 -0.01347 2.65602 R9 2.65378 0.00134 0.00343 0.00317 0.00661 2.66039 R10 2.07783 0.00013 0.00210 -0.00052 0.00158 2.07941 R11 2.71214 -0.00075 0.00354 -0.00237 0.00119 2.71333 R12 2.89000 0.00047 0.00086 0.00459 0.00550 2.89550 R13 2.88205 0.00110 0.00542 -0.00107 0.00435 2.88640 R14 2.06558 0.00029 -0.00003 0.00079 0.00075 2.06634 R15 2.67994 -0.00050 -0.00028 -0.00123 -0.00152 2.67842 R16 2.07751 0.00031 0.00039 0.00083 0.00122 2.07873 R17 2.54724 0.00104 -0.00101 -0.00115 -0.00216 2.54508 R18 2.28449 -0.00018 -0.00079 0.00033 -0.00047 2.28402 R19 1.83734 0.00375 0.00696 0.00093 0.00790 1.84524 R20 1.83430 0.00002 -0.00033 0.00031 -0.00002 1.83428 R21 1.83581 0.00004 -0.00032 0.00040 0.00008 1.83589 R22 1.83381 0.00007 -0.00009 0.00049 0.00040 1.83421 R23 1.84260 -0.00046 -0.00120 -0.00029 -0.00148 1.84112 A1 1.94329 -0.00026 -0.00528 -0.00168 -0.00693 1.93636 A2 1.94901 0.00025 0.00426 -0.00081 0.00335 1.95236 A3 1.89020 0.00008 0.00250 0.00121 0.00374 1.89393 A4 1.87476 -0.00012 -0.00405 -0.00061 -0.00462 1.87013 A5 1.88298 0.00003 0.00087 0.00205 0.00290 1.88588 A6 1.92271 0.00001 0.00161 -0.00008 0.00153 1.92423 A7 1.93602 -0.00046 -0.00491 -0.00334 -0.00823 1.92780 A8 1.84725 0.00013 0.00275 0.00337 0.00610 1.85335 A9 1.90467 0.00017 -0.00101 0.00058 -0.00042 1.90424 A10 1.92798 0.00026 0.00089 0.00163 0.00256 1.93054 A11 1.91176 0.00009 -0.00124 0.00205 0.00075 1.91251 A12 1.93545 -0.00020 0.00358 -0.00437 -0.00078 1.93467 A13 1.92565 0.00082 0.00500 0.00198 0.00702 1.93267 A14 1.92320 -0.00004 -0.00307 0.00233 -0.00076 1.92244 A15 1.93766 -0.00023 -0.00473 0.00059 -0.00415 1.93351 A16 1.93789 -0.00039 -0.00539 0.00026 -0.00511 1.93277 A17 1.80786 -0.00045 0.00616 -0.00363 0.00251 1.81038 A18 1.92907 0.00029 0.00250 -0.00186 0.00063 1.92970 A19 2.00166 0.00013 0.00041 -0.00031 0.00030 2.00196 A20 1.91483 0.00009 0.00400 0.00201 0.00618 1.92101 A21 1.82918 0.00048 0.00073 0.00743 0.00824 1.83742 A22 1.93096 -0.00014 -0.00041 -0.00172 -0.00220 1.92876 A23 1.93352 -0.00043 -0.00171 -0.00240 -0.00417 1.92935 A24 1.93106 -0.00008 -0.00292 -0.00215 -0.00509 1.92596 A25 1.92199 0.00011 0.00039 -0.00272 -0.00233 1.91966 A26 1.90483 -0.00022 0.00388 0.00154 0.00553 1.91036 A27 1.93742 0.00001 -0.00041 -0.00118 -0.00161 1.93581 A28 1.91217 -0.00013 -0.00360 -0.00289 -0.00649 1.90568 A29 1.88610 0.00003 -0.00347 0.00317 -0.00039 1.88572 A30 1.88386 0.00024 0.00146 0.00065 0.00213 1.88599 A31 1.93823 0.00008 0.00224 -0.00109 0.00115 1.93938 A32 1.95537 -0.00104 0.00041 -0.00194 -0.00168 1.95368 A33 2.17361 -0.00029 -0.00100 -0.00089 -0.00203 2.17157 A34 2.15392 0.00134 0.00134 0.00281 0.00401 2.15793 A35 1.85924 -0.00085 -0.00788 0.00101 -0.00686 1.85238 A36 1.86235 0.00011 0.00096 0.00040 0.00136 1.86371 A37 1.85202 0.00003 0.00006 0.00005 0.00011 1.85213 A38 1.89330 0.00042 -0.00090 0.00284 0.00194 1.89524 A39 1.85341 -0.00040 0.00011 -0.00296 -0.00285 1.85057 D1 -0.89242 0.00009 -0.01371 -0.00448 -0.01816 -0.91058 D2 -2.98403 -0.00004 -0.01376 -0.00665 -0.02039 -3.00442 D3 1.21538 0.00003 -0.01902 -0.00367 -0.02266 1.19272 D4 -2.98801 0.00025 -0.00784 -0.00201 -0.00982 -2.99782 D5 1.20356 0.00012 -0.00789 -0.00417 -0.01204 1.19152 D6 -0.88021 0.00019 -0.01315 -0.00119 -0.01431 -0.89452 D7 1.17510 0.00003 -0.01418 -0.00221 -0.01638 1.15872 D8 -0.91652 -0.00011 -0.01423 -0.00438 -0.01861 -0.93512 D9 -3.00029 -0.00003 -0.01949 -0.00140 -0.02088 -3.02117 D10 0.93762 0.00008 0.00348 -0.00153 0.00200 0.93962 D11 3.01464 -0.00002 0.00138 0.00263 0.00404 3.01868 D12 -1.12162 0.00000 0.00150 -0.00153 -0.00002 -1.12165 D13 3.07656 0.00015 0.00275 -0.00398 -0.00116 3.07540 D14 -1.12960 0.00005 0.00065 0.00018 0.00088 -1.12873 D15 1.01732 0.00007 0.00078 -0.00398 -0.00318 1.01413 D16 -1.13422 0.00012 0.00295 -0.00330 -0.00031 -1.13454 D17 0.94280 0.00001 0.00085 0.00086 0.00172 0.94452 D18 3.08972 0.00003 0.00097 -0.00331 -0.00234 3.08738 D19 -1.07856 -0.00004 0.00760 0.00767 0.01526 -1.06330 D20 3.06923 0.00020 0.01422 0.01067 0.02488 3.09411 D21 1.02259 0.00023 0.01463 0.00861 0.02325 1.04584 D22 0.90563 0.00027 0.01529 0.00857 0.02391 0.92954 D23 -1.24045 0.00024 0.02080 0.00531 0.02613 -1.21432 D24 2.89964 0.00006 0.02301 0.00566 0.02868 2.92833 D25 2.94836 0.00030 0.01624 0.01168 0.02795 2.97631 D26 0.80227 0.00027 0.02175 0.00843 0.03018 0.83245 D27 -1.34082 0.00010 0.02396 0.00877 0.03273 -1.30809 D28 -1.19797 0.00029 0.02049 0.00864 0.02916 -1.16881 D29 2.93913 0.00026 0.02600 0.00538 0.03138 2.97052 D30 0.79604 0.00008 0.02821 0.00573 0.03393 0.82998 D31 -2.80882 -0.00017 -0.01353 -0.00901 -0.02252 -2.83134 D32 1.37748 0.00017 -0.00977 -0.00790 -0.01770 1.35978 D33 -0.74544 0.00001 -0.01121 -0.00865 -0.01986 -0.76530 D34 -1.02743 -0.00009 0.00391 -0.00315 0.00078 -1.02666 D35 1.11005 0.00015 -0.00023 0.00135 0.00114 1.11119 D36 -3.10236 0.00004 0.00361 -0.00278 0.00083 -3.10153 D37 -0.47257 -0.00000 -0.02377 -0.02657 -0.05031 -0.52288 D38 -2.61148 -0.00074 -0.02431 -0.03087 -0.05520 -2.66668 D39 1.67555 -0.00013 -0.03017 -0.02549 -0.05566 1.61990 D40 1.08677 -0.00025 -0.02053 -0.00591 -0.02636 1.06041 D41 -3.11978 -0.00045 -0.01997 -0.00359 -0.02350 3.13991 D42 -1.04860 -0.00012 -0.01928 -0.00342 -0.02265 -1.07125 D43 -1.00085 0.00022 0.01284 0.00662 0.01943 -0.98143 D44 -3.10953 0.00032 0.01316 0.00525 0.01836 -3.09117 D45 1.07609 0.00008 0.01166 0.00439 0.01600 1.09209 D46 -3.01204 -0.00016 0.01032 -0.00220 0.00818 -3.00386 D47 1.16247 -0.00006 0.01064 -0.00357 0.00711 1.16958 D48 -0.93509 -0.00031 0.00914 -0.00443 0.00475 -0.93035 D49 1.13446 0.00005 0.01299 0.00439 0.01743 1.15189 D50 -0.97422 0.00015 0.01331 0.00302 0.01636 -0.95786 D51 -3.07178 -0.00010 0.01181 0.00216 0.01400 -3.05778 D52 1.93946 0.00044 -0.03679 0.04085 0.00396 1.94342 D53 -1.17700 -0.00034 -0.06196 0.04169 -0.02030 -1.19730 D54 -2.27972 0.00060 -0.03239 0.04627 0.01389 -2.26582 D55 0.88701 -0.00019 -0.05756 0.04711 -0.01037 0.87664 D56 -0.13776 0.00028 -0.03695 0.04005 0.00308 -0.13468 D57 3.02896 -0.00050 -0.06213 0.04089 -0.02118 3.00778 D58 0.95215 0.00005 0.00729 -0.00918 -0.00190 0.95025 D59 3.04040 -0.00020 0.00968 -0.00601 0.00368 3.04407 D60 -1.17968 0.00016 0.01061 -0.00391 0.00670 -1.17298 D61 -3.09626 -0.00120 -0.02461 -0.02093 -0.04566 3.14126 D62 0.02053 -0.00045 -0.00001 -0.02182 -0.02172 -0.00119 Item Value Threshold Converged? Maximum Force 0.003747 0.002500 NO RMS Force 0.000569 0.001667 YES Maximum Displacement 0.077665 0.010000 NO RMS Displacement 0.020869 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524963 0.000000 3 C 2.520351 1.543291 0.000000 4 O 2.854260 2.427558 1.405506 0.000000 5 C 2.496246 2.889266 2.392460 1.435833 0.000000 6 C 1.525319 2.512992 2.898858 2.432904 1.532232 7 C 3.850531 4.252809 3.667169 2.355904 1.527417 8 O 4.782944 5.257327 4.477659 3.246827 2.384106 9 O 1.423666 2.443197 3.788058 4.133567 3.726850 10 O 2.424656 3.763227 4.170510 3.651890 2.387883 11 O 2.369556 1.437641 2.451668 3.676272 4.144365 12 O 4.367347 4.684374 4.269479 2.933847 2.425077 13 O 3.004933 2.420824 1.407816 2.314908 2.860400 14 H 1.100162 2.145078 2.792222 3.254601 2.748187 15 H 2.150572 1.097302 2.172735 2.744922 3.340279 16 H 3.472389 2.190355 1.100377 1.979967 3.281547 17 H 2.789083 3.304938 2.686429 2.087447 1.093458 18 H 2.153958 2.781607 3.280772 2.685257 2.145405 19 H 5.594858 6.058404 5.292886 3.978698 3.214951 20 H 1.940882 2.597945 4.043796 4.669947 4.423652 21 H 2.516860 3.961670 4.682240 4.343184 3.220709 22 H 3.205564 1.974481 2.760790 4.046132 4.768892 23 H 2.946217 2.345691 1.920590 3.085864 3.527553 6 7 8 9 10 6 C 0.000000 7 C 2.514614 0.000000 8 O 3.537108 1.346800 0.000000 9 O 2.373633 4.879744 5.883935 0.000000 10 O 1.417360 2.939830 3.614152 2.840819 0.000000 11 O 3.733375 5.593859 6.486272 2.886635 4.781204 12 O 2.962384 1.208652 2.253496 5.177022 3.431249 13 O 3.536398 4.207922 4.659142 4.339009 4.511656 14 H 2.139395 4.186071 4.853825 2.078804 2.617421 15 H 2.813501 4.456750 5.626464 2.633349 4.133356 16 H 3.843129 4.329557 5.150304 4.599296 5.180275 17 H 2.169939 2.161128 2.419367 4.090514 2.609047 18 H 1.100014 2.675107 3.917475 2.599459 2.083846 19 H 4.245656 1.870346 0.976457 6.611090 4.246221 20 H 3.214397 5.696069 6.659659 0.970660 3.694695 21 H 1.928038 3.824154 4.566964 2.407290 0.971509 22 H 4.457488 6.146013 7.084035 3.638102 5.611743 23 H 3.859841 4.978325 5.481914 4.106222 4.776223 11 12 13 14 15 11 O 0.000000 12 O 6.105501 0.000000 13 O 2.754286 5.083398 0.000000 14 H 2.541736 4.935012 2.721792 0.000000 15 H 2.096127 4.603982 3.353949 3.049496 0.000000 16 H 2.846536 4.770916 2.069068 3.828787 2.447071 17 H 4.304287 3.280236 2.573437 2.589016 4.016262 18 H 4.104168 2.645793 4.236848 3.050683 2.634894 19 H 7.344201 2.288711 5.574078 5.749355 6.313528 20 H 2.517787 6.054519 4.452099 2.305130 2.871619 21 H 4.833975 4.152067 5.074472 2.786939 4.238438 22 H 0.970622 6.565654 3.201687 3.489325 2.259746 23 H 2.157877 5.822985 0.974281 2.528466 3.364261 16 17 18 19 20 16 H 0.000000 17 H 3.656624 0.000000 18 H 4.011323 3.059388 0.000000 19 H 5.879221 3.381202 4.445372 0.000000 20 H 4.776643 4.669958 3.498690 7.436794 0.000000 21 H 5.671384 3.478184 2.350020 5.152606 3.253104 22 H 2.771253 5.015986 4.670855 7.907399 3.241484 23 H 2.508073 3.223837 4.582910 6.416987 4.012259 21 22 23 21 H 0.000000 22 H 5.671960 0.000000 23 H 5.184794 2.656150 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228014 0.919025 -0.202995 2 6 0 -1.800029 -0.264471 0.570083 3 6 0 -0.973714 -1.538533 0.294913 4 8 0 0.390608 -1.310156 0.543741 5 6 0 0.974464 -0.255384 -0.236121 6 6 0 0.266756 1.070957 0.060022 7 6 0 2.436241 -0.192515 0.202349 8 8 0 3.271939 -0.598329 -0.772738 9 8 0 -1.846853 2.145436 0.170875 10 8 0 0.829473 2.065581 -0.778417 11 8 0 -3.151856 -0.428631 0.109184 12 8 0 2.807417 0.175188 1.292240 13 8 0 -1.173490 -1.969226 -1.030432 14 1 0 -1.367894 0.734260 -1.278472 15 1 0 -1.778269 -0.036736 1.643272 16 1 0 -1.238585 -2.336552 1.004728 17 1 0 0.913856 -0.488865 -1.302641 18 1 0 0.424374 1.311954 1.121676 19 1 0 4.173665 -0.524338 -0.405472 20 1 0 -2.790518 2.058668 -0.039236 21 1 0 0.303297 2.869389 -0.633980 22 1 0 -3.635524 -0.968304 0.754881 23 1 0 -2.076539 -1.692855 -1.269897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2459256 0.6054603 0.4731029 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 921.1223430335 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.182356071 A.U. after 11 cycles Convg = 0.7108D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001794918 RMS 0.000242089 Step number 11 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 1.74D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00089 0.00521 0.00557 0.00962 0.01267 Eigenvalues --- 0.01314 0.01328 0.01506 0.02976 0.03048 Eigenvalues --- 0.03731 0.04249 0.04740 0.04921 0.05070 Eigenvalues --- 0.05359 0.05503 0.05712 0.05893 0.06618 Eigenvalues --- 0.07086 0.07166 0.07740 0.08338 0.09769 Eigenvalues --- 0.10432 0.11395 0.14551 0.15935 0.15999 Eigenvalues --- 0.16050 0.16366 0.16498 0.17130 0.17912 Eigenvalues --- 0.18873 0.19665 0.20583 0.23935 0.26113 Eigenvalues --- 0.26574 0.26983 0.28002 0.30442 0.34032 Eigenvalues --- 0.34205 0.34326 0.34355 0.34448 0.35070 Eigenvalues --- 0.37052 0.37941 0.40989 0.41128 0.41945 Eigenvalues --- 0.42874 0.51403 0.51434 0.51491 0.51591 Eigenvalues --- 0.64043 0.80160 1.013021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.13006 0.17318 -0.28630 -0.09052 0.47171 DIIS coeff's: -0.26806 -0.10925 -0.04295 0.08244 -0.05012 DIIS coeff's: -0.01019 Cosine: 0.541 > 0.500 Length: 2.392 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.04401912 RMS(Int)= 0.00200381 Iteration 2 RMS(Cart)= 0.00259235 RMS(Int)= 0.00007353 Iteration 3 RMS(Cart)= 0.00000653 RMS(Int)= 0.00007338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007338 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88176 0.00006 -0.00072 0.00078 0.00003 2.88180 R2 2.88244 0.00003 -0.00161 0.00093 -0.00075 2.88169 R3 2.69034 -0.00023 -0.00016 -0.00028 -0.00045 2.68989 R4 2.07900 0.00006 0.00046 -0.00018 0.00028 2.07928 R5 2.91640 -0.00011 -0.00047 0.00124 0.00082 2.91722 R6 2.71675 -0.00027 0.00009 -0.00086 -0.00077 2.71598 R7 2.07360 -0.00007 0.00002 -0.00015 -0.00013 2.07347 R8 2.65602 -0.00005 0.00067 -0.00188 -0.00114 2.65488 R9 2.66039 0.00031 -0.00079 0.00162 0.00082 2.66121 R10 2.07941 -0.00004 -0.00011 0.00008 -0.00004 2.07938 R11 2.71333 -0.00086 -0.00015 -0.00289 -0.00301 2.71032 R12 2.89550 -0.00069 -0.00019 -0.00132 -0.00154 2.89395 R13 2.88640 0.00006 0.00060 -0.00032 0.00028 2.88668 R14 2.06634 0.00001 -0.00081 0.00004 -0.00077 2.06557 R15 2.67842 -0.00024 -0.00017 -0.00087 -0.00104 2.67738 R16 2.07873 -0.00003 0.00036 -0.00001 0.00035 2.07908 R17 2.54508 0.00179 0.00115 0.00064 0.00179 2.54687 R18 2.28402 0.00031 0.00015 -0.00029 -0.00014 2.28388 R19 1.84524 0.00015 0.00164 -0.00022 0.00142 1.84666 R20 1.83428 0.00005 -0.00020 0.00025 0.00005 1.83433 R21 1.83589 -0.00000 0.00001 0.00014 0.00015 1.83604 R22 1.83421 -0.00016 -0.00025 0.00013 -0.00013 1.83408 R23 1.84112 0.00022 -0.00030 0.00061 0.00031 1.84143 A1 1.93636 -0.00012 -0.00155 -0.00200 -0.00384 1.93252 A2 1.95236 0.00011 0.00065 0.00040 0.00112 1.95348 A3 1.89393 0.00001 0.00095 -0.00018 0.00076 1.89469 A4 1.87013 -0.00002 -0.00035 -0.00001 -0.00022 1.86991 A5 1.88588 0.00003 0.00020 0.00129 0.00153 1.88740 A6 1.92423 -0.00001 0.00017 0.00055 0.00066 1.92489 A7 1.92780 -0.00005 0.00059 -0.00067 -0.00028 1.92751 A8 1.85335 0.00011 -0.00214 0.00240 0.00033 1.85368 A9 1.90424 -0.00004 -0.00072 0.00046 -0.00020 1.90404 A10 1.93054 -0.00015 0.00016 -0.00125 -0.00104 1.92950 A11 1.91251 0.00004 -0.00006 0.00073 0.00068 1.91319 A12 1.93467 0.00009 0.00221 -0.00165 0.00051 1.93517 A13 1.93267 -0.00010 0.00026 0.00139 0.00150 1.93417 A14 1.92244 -0.00024 -0.00103 -0.00153 -0.00256 1.91987 A15 1.93351 0.00011 -0.00007 0.00073 0.00061 1.93412 A16 1.93277 0.00008 0.00125 -0.00166 -0.00035 1.93242 A17 1.81038 0.00013 -0.00033 0.00071 0.00041 1.81079 A18 1.92970 0.00004 0.00015 0.00051 0.00061 1.93031 A19 2.00196 0.00012 -0.00116 0.00076 -0.00058 2.00137 A20 1.92101 0.00023 -0.00451 0.00089 -0.00387 1.91715 A21 1.83742 -0.00021 0.00219 -0.00232 -0.00019 1.83723 A22 1.92876 0.00008 0.00096 0.00205 0.00304 1.93180 A23 1.92935 -0.00035 -0.00458 -0.00307 -0.00758 1.92177 A24 1.92596 -0.00001 0.00303 0.00038 0.00346 1.92942 A25 1.91966 0.00024 0.00293 0.00195 0.00487 1.92453 A26 1.91036 -0.00012 -0.00217 -0.00089 -0.00340 1.90696 A27 1.93581 0.00026 0.00208 0.00148 0.00363 1.93944 A28 1.90568 0.00003 -0.00025 0.00065 0.00040 1.90608 A29 1.88572 -0.00025 0.00138 -0.00130 0.00021 1.88593 A30 1.88599 0.00008 -0.00223 -0.00006 -0.00223 1.88376 A31 1.93938 -0.00001 0.00115 0.00004 0.00113 1.94050 A32 1.95368 -0.00057 0.00153 -0.00157 -0.00007 1.95361 A33 2.17157 0.00038 -0.00371 0.00229 -0.00145 2.17012 A34 2.15793 0.00019 0.00227 -0.00072 0.00152 2.15945 A35 1.85238 0.00043 -0.00218 0.00332 0.00114 1.85352 A36 1.86371 -0.00010 0.00016 0.00003 0.00019 1.86390 A37 1.85213 -0.00011 -0.00066 -0.00023 -0.00089 1.85123 A38 1.89524 -0.00005 -0.00043 0.00080 0.00037 1.89561 A39 1.85057 -0.00010 0.00112 -0.00284 -0.00172 1.84885 D1 -0.91058 -0.00004 -0.00069 -0.00165 -0.00225 -0.91283 D2 -3.00442 0.00010 0.00013 -0.00122 -0.00105 -3.00547 D3 1.19272 -0.00005 -0.00088 -0.00086 -0.00172 1.19100 D4 -2.99782 0.00000 0.00035 -0.00054 -0.00012 -2.99794 D5 1.19152 0.00014 0.00118 -0.00011 0.00109 1.19261 D6 -0.89452 -0.00001 0.00016 0.00024 0.00041 -0.89411 D7 1.15872 -0.00006 -0.00083 -0.00137 -0.00218 1.15654 D8 -0.93512 0.00008 -0.00000 -0.00094 -0.00097 -0.93610 D9 -3.02117 -0.00007 -0.00101 -0.00059 -0.00165 -3.02282 D10 0.93962 0.00008 0.00895 0.00374 0.01257 0.95220 D11 3.01868 -0.00014 0.01051 0.00248 0.01291 3.03159 D12 -1.12165 0.00004 0.01309 0.00395 0.01701 -1.10464 D13 3.07540 0.00013 0.00851 0.00301 0.01148 3.08688 D14 -1.12873 -0.00010 0.01007 0.00175 0.01181 -1.11691 D15 1.01413 0.00009 0.01265 0.00322 0.01591 1.03005 D16 -1.13454 0.00012 0.00864 0.00434 0.01295 -1.12159 D17 0.94452 -0.00011 0.01020 0.00308 0.01328 0.95780 D18 3.08738 0.00008 0.01278 0.00455 0.01738 3.10476 D19 -1.06330 0.00001 -0.00484 0.00731 0.00234 -1.06096 D20 3.09411 0.00010 -0.00310 0.00955 0.00656 3.10067 D21 1.04584 0.00008 -0.00324 0.00773 0.00451 1.05035 D22 0.92954 -0.00017 -0.00392 -0.00133 -0.00529 0.92425 D23 -1.21432 -0.00004 -0.00497 0.00088 -0.00410 -1.21842 D24 2.92833 -0.00001 -0.00428 0.00079 -0.00353 2.92479 D25 2.97631 -0.00015 -0.00612 0.00045 -0.00569 2.97061 D26 0.83245 -0.00002 -0.00717 0.00266 -0.00451 0.82794 D27 -1.30809 0.00001 -0.00648 0.00257 -0.00394 -1.31203 D28 -1.16881 -0.00011 -0.00335 -0.00195 -0.00529 -1.17410 D29 2.97052 0.00002 -0.00440 0.00025 -0.00410 2.96642 D30 0.82998 0.00005 -0.00371 0.00017 -0.00354 0.82644 D31 -2.83134 0.00009 -0.00406 0.00781 0.00366 -2.82768 D32 1.35978 0.00016 -0.00357 0.00786 0.00438 1.36416 D33 -0.76530 0.00015 -0.00500 0.00890 0.00389 -0.76141 D34 -1.02666 0.00017 -0.00020 0.00351 0.00340 -1.02326 D35 1.11119 -0.00015 -0.00045 0.00138 0.00093 1.11213 D36 -3.10153 0.00001 0.00017 0.00157 0.00171 -3.09982 D37 -0.52288 -0.00020 0.01330 -0.01426 -0.00103 -0.52391 D38 -2.66668 0.00004 0.01288 -0.01385 -0.00094 -2.66762 D39 1.61990 -0.00019 0.01242 -0.01404 -0.00159 1.61830 D40 1.06041 0.00012 0.00784 -0.00140 0.00635 1.06676 D41 3.13991 -0.00029 0.00127 -0.00590 -0.00468 3.13523 D42 -1.07125 -0.00008 0.00645 -0.00386 0.00258 -1.06867 D43 -0.98143 -0.00020 -0.01240 -0.00274 -0.01501 -0.99644 D44 -3.09117 -0.00029 -0.01439 -0.00322 -0.01753 -3.10871 D45 1.09209 -0.00019 -0.01531 -0.00250 -0.01773 1.07435 D46 -3.00386 0.00012 -0.00948 0.00136 -0.00812 -3.01198 D47 1.16958 0.00003 -0.01147 0.00088 -0.01064 1.15894 D48 -0.93035 0.00013 -0.01239 0.00160 -0.01084 -0.94119 D49 1.15189 0.00006 -0.01218 0.00069 -0.01148 1.14040 D50 -0.95786 -0.00004 -0.01418 0.00021 -0.01401 -0.97187 D51 -3.05778 0.00007 -0.01509 0.00093 -0.01421 -3.07199 D52 1.94342 0.00003 0.11839 0.01726 0.13571 2.07913 D53 -1.19730 0.00028 0.11728 0.01929 0.13664 -1.06065 D54 -2.26582 0.00001 0.11179 0.01539 0.12714 -2.13868 D55 0.87664 0.00026 0.11068 0.01742 0.12807 1.00471 D56 -0.13468 -0.00007 0.11458 0.01515 0.12969 -0.00499 D57 3.00778 0.00018 0.11347 0.01718 0.13063 3.13841 D58 0.95025 0.00012 -0.00908 -0.00181 -0.01077 0.93948 D59 3.04407 -0.00003 -0.00970 -0.00283 -0.01264 3.03143 D60 -1.17298 -0.00010 -0.01089 -0.00368 -0.01458 -1.18756 D61 3.14126 0.00002 -0.00550 -0.00629 -0.01179 3.12947 D62 -0.00119 -0.00022 -0.00443 -0.00830 -0.01272 -0.01391 Item Value Threshold Converged? Maximum Force 0.001795 0.002500 YES RMS Force 0.000242 0.001667 YES Maximum Displacement 0.268365 0.010000 NO RMS Displacement 0.044035 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524981 0.000000 3 C 2.520474 1.543724 0.000000 4 O 2.852924 2.428692 1.404904 0.000000 5 C 2.492252 2.887312 2.390163 1.434240 0.000000 6 C 1.524925 2.509358 2.895287 2.427654 1.531415 7 C 3.844092 4.250149 3.665303 2.354615 1.527566 8 O 4.742029 5.267623 4.532732 3.311009 2.384938 9 O 1.423429 2.443940 3.788667 4.133581 3.723919 10 O 2.426896 3.762927 4.172574 3.647733 2.386954 11 O 2.369544 1.437233 2.450819 3.675424 4.139519 12 O 4.389629 4.668912 4.218558 2.872996 2.424239 13 O 3.005130 2.419376 1.408252 2.314489 2.858731 14 H 1.100309 2.145764 2.791843 3.249689 2.738622 15 H 2.150385 1.097233 2.173562 2.749353 3.341941 16 H 3.472474 2.191165 1.100358 1.979760 3.279535 17 H 2.781652 3.300588 2.685372 2.087884 1.093052 18 H 2.154046 2.769491 3.264396 2.669465 2.143162 19 H 5.559585 6.067559 5.339704 4.031527 3.216840 20 H 1.940823 2.598020 4.044248 4.669701 4.419968 21 H 2.514692 3.956455 4.680016 4.337569 3.218861 22 H 3.205144 1.974319 2.762059 4.048166 4.766419 23 H 2.946766 2.341966 1.919906 3.084914 3.525795 6 7 8 9 10 6 C 0.000000 7 C 2.507441 0.000000 8 O 3.479341 1.347747 0.000000 9 O 2.372932 4.873369 5.818669 0.000000 10 O 1.416807 2.924691 3.495200 2.836740 0.000000 11 O 3.730865 5.589206 6.493985 2.888372 4.784664 12 O 3.001543 1.208577 2.255191 5.221654 3.497252 13 O 3.538088 4.208190 4.716438 4.338432 4.524193 14 H 2.140299 4.174879 4.803873 2.079177 2.627742 15 H 2.808263 4.457394 5.641387 2.634048 4.126797 16 H 3.837255 4.327969 5.230221 4.600253 5.178902 17 H 2.171413 2.164490 2.420108 4.082481 2.617207 18 H 1.100201 2.668838 3.869354 2.606541 2.084294 19 H 4.196565 1.872480 0.977211 6.552742 4.140599 20 H 3.213966 5.689742 6.603121 0.970688 3.694922 21 H 1.926998 3.812893 4.447604 2.398379 0.971588 22 H 4.453983 6.144150 7.110932 3.638252 5.612935 23 H 3.862256 4.978003 5.522288 4.105196 4.791588 11 12 13 14 15 11 O 0.000000 12 O 6.089476 0.000000 13 O 2.748406 5.041157 0.000000 14 H 2.543085 4.953299 2.721332 0.000000 15 H 2.096073 4.589149 3.353073 3.049941 0.000000 16 H 2.847959 4.697096 2.069860 3.829343 2.447489 17 H 4.295359 3.285007 2.572840 2.574446 4.015271 18 H 4.095169 2.687337 4.227616 3.051987 2.619770 19 H 7.351316 2.292417 5.622964 5.706349 6.327322 20 H 2.519452 6.090181 4.450615 2.307334 2.870864 21 H 4.832047 4.230031 5.080917 2.793125 4.227300 22 H 0.970555 6.538096 3.198096 3.490801 2.258953 23 H 2.148508 5.791371 0.974445 2.531739 3.359726 16 17 18 19 20 16 H 0.000000 17 H 3.656790 0.000000 18 H 3.989824 3.059478 0.000000 19 H 5.949255 3.384289 4.402670 0.000000 20 H 4.777875 4.660894 3.502685 7.386018 0.000000 21 H 5.666009 3.481025 2.355376 5.044178 3.248486 22 H 2.775329 5.010273 4.658345 7.932109 3.240756 23 H 2.507178 3.222572 4.574557 6.452307 4.010078 21 22 23 21 H 0.000000 22 H 5.667065 0.000000 23 H 5.193275 2.647812 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215274 0.930278 -0.192698 2 6 0 -1.804434 -0.256619 0.562109 3 6 0 -0.991391 -1.536653 0.273045 4 8 0 0.375117 -1.327414 0.523305 5 6 0 0.968691 -0.269394 -0.241750 6 6 0 0.278769 1.058309 0.084504 7 6 0 2.430174 -0.224378 0.200404 8 8 0 3.273495 -0.462487 -0.823575 9 8 0 -1.820418 2.159348 0.193745 10 8 0 0.863016 2.066464 -0.721487 11 8 0 -3.155230 -0.400095 0.092639 12 8 0 2.793674 -0.004143 1.331785 13 8 0 -1.196917 -1.947466 -1.058182 14 1 0 -1.350275 0.761153 -1.271517 15 1 0 -1.785070 -0.043052 1.638182 16 1 0 -1.265400 -2.340342 0.972896 17 1 0 0.903218 -0.483002 -1.311725 18 1 0 0.432040 1.265845 1.154027 19 1 0 4.175799 -0.402950 -0.453113 20 1 0 -2.764564 2.086355 -0.019552 21 1 0 0.339830 2.870573 -0.567642 22 1 0 -3.649122 -0.939796 0.730423 23 1 0 -2.097555 -1.657705 -1.291495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2489703 0.6045450 0.4747488 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 921.6044080852 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.182417730 A.U. after 13 cycles Convg = 0.3632D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001011037 RMS 0.000173828 Step number 12 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 3.29D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00091 0.00517 0.00549 0.00964 0.01144 Eigenvalues --- 0.01318 0.01323 0.01465 0.02996 0.03054 Eigenvalues --- 0.03687 0.04282 0.04755 0.04977 0.05076 Eigenvalues --- 0.05437 0.05514 0.05815 0.05915 0.06590 Eigenvalues --- 0.07085 0.07135 0.07738 0.08301 0.09773 Eigenvalues --- 0.10589 0.11485 0.14510 0.15953 0.16022 Eigenvalues --- 0.16067 0.16437 0.16537 0.17097 0.17803 Eigenvalues --- 0.18775 0.19651 0.20716 0.23144 0.26255 Eigenvalues --- 0.26663 0.26971 0.28195 0.30456 0.34189 Eigenvalues --- 0.34238 0.34323 0.34373 0.34450 0.35523 Eigenvalues --- 0.36946 0.38122 0.40992 0.41101 0.41890 Eigenvalues --- 0.42870 0.51407 0.51427 0.51484 0.51599 Eigenvalues --- 0.63801 0.80966 1.011231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.451 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.01065 0.23647 -0.35823 0.00894 0.08162 DIIS coeff's: 0.21644 -0.11323 -0.04334 -0.06326 0.02393 Cosine: 0.650 > 0.500 Length: 1.817 GDIIS step was calculated using 10 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00738747 RMS(Int)= 0.00007666 Iteration 2 RMS(Cart)= 0.00007420 RMS(Int)= 0.00002921 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002921 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88180 0.00015 0.00013 0.00021 0.00037 2.88217 R2 2.88169 0.00018 0.00096 -0.00010 0.00085 2.88254 R3 2.68989 -0.00008 -0.00078 0.00044 -0.00034 2.68955 R4 2.07928 -0.00005 0.00025 -0.00035 -0.00010 2.07918 R5 2.91722 0.00014 0.00040 -0.00011 0.00030 2.91752 R6 2.71598 0.00004 -0.00059 0.00032 -0.00027 2.71571 R7 2.07347 -0.00004 -0.00003 -0.00002 -0.00005 2.07342 R8 2.65488 0.00023 -0.00079 0.00003 -0.00076 2.65412 R9 2.66121 0.00041 0.00082 0.00081 0.00163 2.66284 R10 2.07938 -0.00007 -0.00042 0.00030 -0.00012 2.07926 R11 2.71032 -0.00045 -0.00139 -0.00065 -0.00208 2.70824 R12 2.89395 0.00068 0.00093 0.00070 0.00162 2.89557 R13 2.88668 -0.00019 0.00037 -0.00027 0.00010 2.88678 R14 2.06557 0.00010 0.00065 -0.00004 0.00061 2.06618 R15 2.67738 -0.00006 -0.00046 -0.00004 -0.00050 2.67688 R16 2.07908 0.00003 0.00023 -0.00012 0.00011 2.07919 R17 2.54687 0.00101 0.00161 0.00061 0.00222 2.54909 R18 2.28388 -0.00013 0.00014 -0.00034 -0.00020 2.28368 R19 1.84666 -0.00059 0.00068 -0.00076 -0.00009 1.84657 R20 1.83433 0.00004 0.00025 -0.00014 0.00012 1.83445 R21 1.83604 0.00005 0.00019 -0.00014 0.00005 1.83609 R22 1.83408 -0.00010 -0.00004 -0.00025 -0.00029 1.83379 R23 1.84143 0.00012 -0.00002 0.00027 0.00025 1.84169 A1 1.93252 -0.00004 0.00064 -0.00036 0.00023 1.93275 A2 1.95348 -0.00001 -0.00028 0.00045 0.00019 1.95367 A3 1.89469 0.00002 0.00035 -0.00064 -0.00029 1.89440 A4 1.86991 0.00007 0.00007 0.00015 0.00026 1.87017 A5 1.88740 -0.00003 -0.00037 -0.00025 -0.00062 1.88679 A6 1.92489 -0.00001 -0.00043 0.00065 0.00021 1.92510 A7 1.92751 0.00003 -0.00077 0.00070 -0.00013 1.92739 A8 1.85368 0.00004 0.00044 0.00030 0.00075 1.85443 A9 1.90404 -0.00005 0.00033 -0.00053 -0.00018 1.90385 A10 1.92950 -0.00004 -0.00016 -0.00038 -0.00049 1.92901 A11 1.91319 -0.00001 0.00038 -0.00060 -0.00023 1.91296 A12 1.93517 0.00003 -0.00024 0.00056 0.00030 1.93547 A13 1.93417 -0.00000 0.00114 -0.00026 0.00082 1.93499 A14 1.91987 0.00001 -0.00091 -0.00028 -0.00121 1.91867 A15 1.93412 -0.00005 0.00053 -0.00088 -0.00031 1.93381 A16 1.93242 -0.00002 0.00017 -0.00140 -0.00119 1.93123 A17 1.81079 0.00012 -0.00011 0.00220 0.00209 1.81288 A18 1.93031 -0.00005 -0.00076 0.00073 -0.00004 1.93027 A19 2.00137 0.00025 0.00137 0.00073 0.00196 2.00333 A20 1.91715 -0.00009 0.00196 0.00037 0.00227 1.91941 A21 1.83723 0.00029 0.00215 0.00069 0.00292 1.84015 A22 1.93180 0.00000 -0.00046 0.00088 0.00044 1.93224 A23 1.92177 0.00007 0.00019 0.00020 0.00042 1.92219 A24 1.92942 -0.00007 -0.00146 -0.00124 -0.00269 1.92673 A25 1.92453 -0.00019 -0.00223 -0.00080 -0.00308 1.92146 A26 1.90696 0.00007 0.00073 0.00016 0.00080 1.90776 A27 1.93944 -0.00012 -0.00050 -0.00005 -0.00049 1.93894 A28 1.90608 -0.00006 -0.00124 -0.00013 -0.00137 1.90471 A29 1.88593 0.00017 0.00021 0.00040 0.00065 1.88658 A30 1.88376 -0.00005 0.00117 -0.00046 0.00072 1.88449 A31 1.94050 -0.00001 -0.00029 0.00008 -0.00023 1.94028 A32 1.95361 -0.00041 -0.00245 -0.00122 -0.00368 1.94993 A33 2.17012 0.00028 0.00110 0.00174 0.00283 2.17295 A34 2.15945 0.00013 0.00138 -0.00052 0.00085 2.16030 A35 1.85352 0.00011 0.00201 -0.00117 0.00084 1.85435 A36 1.86390 -0.00002 -0.00028 0.00000 -0.00028 1.86362 A37 1.85123 0.00010 0.00004 0.00047 0.00052 1.85175 A38 1.89561 -0.00007 0.00096 -0.00108 -0.00012 1.89549 A39 1.84885 0.00016 -0.00101 0.00112 0.00012 1.84896 D1 -0.91283 0.00004 -0.00026 -0.00012 -0.00036 -0.91319 D2 -3.00547 0.00005 0.00004 -0.00022 -0.00015 -3.00562 D3 1.19100 0.00001 -0.00008 -0.00077 -0.00083 1.19016 D4 -2.99794 -0.00002 -0.00061 -0.00037 -0.00096 -2.99890 D5 1.19261 -0.00001 -0.00030 -0.00047 -0.00076 1.19185 D6 -0.89411 -0.00005 -0.00042 -0.00102 -0.00144 -0.89555 D7 1.15654 -0.00001 -0.00012 -0.00103 -0.00115 1.15539 D8 -0.93610 -0.00000 0.00018 -0.00114 -0.00095 -0.93704 D9 -3.02282 -0.00004 0.00006 -0.00168 -0.00163 -3.02445 D10 0.95220 -0.00012 -0.00207 -0.00047 -0.00256 0.94963 D11 3.03159 0.00007 -0.00164 0.00010 -0.00155 3.03003 D12 -1.10464 -0.00007 -0.00318 0.00007 -0.00311 -1.10774 D13 3.08688 -0.00011 -0.00197 -0.00004 -0.00202 3.08486 D14 -1.11691 0.00008 -0.00154 0.00053 -0.00101 -1.11793 D15 1.03005 -0.00006 -0.00308 0.00051 -0.00257 1.02748 D16 -1.12159 -0.00010 -0.00264 0.00068 -0.00197 -1.12356 D17 0.95780 0.00009 -0.00220 0.00124 -0.00096 0.95684 D18 3.10476 -0.00005 -0.00375 0.00122 -0.00251 3.10225 D19 -1.06096 0.00005 0.00452 0.00306 0.00756 -1.05340 D20 3.10067 0.00006 0.00385 0.00313 0.00699 3.10766 D21 1.05035 0.00006 0.00448 0.00299 0.00746 1.05782 D22 0.92425 -0.00011 0.00056 -0.00040 0.00016 0.92442 D23 -1.21842 -0.00009 0.00019 0.00174 0.00195 -1.21647 D24 2.92479 0.00000 0.00141 0.00161 0.00303 2.92782 D25 2.97061 -0.00007 0.00056 0.00016 0.00072 2.97133 D26 0.82794 -0.00005 0.00019 0.00231 0.00250 0.83044 D27 -1.31203 0.00005 0.00141 0.00217 0.00358 -1.30845 D28 -1.17410 -0.00006 0.00041 0.00020 0.00062 -1.17348 D29 2.96642 -0.00004 0.00004 0.00235 0.00240 2.96882 D30 0.82644 0.00005 0.00126 0.00221 0.00348 0.82992 D31 -2.82768 0.00014 0.00594 0.00804 0.01395 -2.81373 D32 1.36416 0.00010 0.00665 0.00723 0.01391 1.37808 D33 -0.76141 0.00012 0.00645 0.00788 0.01433 -0.74708 D34 -1.02326 0.00000 0.00150 0.00103 0.00261 -1.02065 D35 1.11213 0.00000 0.00126 -0.00048 0.00081 1.11294 D36 -3.09982 -0.00000 0.00038 0.00094 0.00137 -3.09845 D37 -0.52391 -0.00011 -0.00752 -0.00983 -0.01739 -0.54130 D38 -2.66762 -0.00010 -0.00846 -0.00836 -0.01679 -2.68440 D39 1.61830 -0.00021 -0.00798 -0.01064 -0.01862 1.59968 D40 1.06676 -0.00015 -0.00438 -0.00099 -0.00539 1.06136 D41 3.13523 0.00005 -0.00193 -0.00018 -0.00210 3.13313 D42 -1.06867 -0.00000 -0.00358 -0.00027 -0.00383 -1.07250 D43 -0.99644 0.00017 0.00446 0.00069 0.00520 -0.99124 D44 -3.10871 0.00017 0.00448 0.00042 0.00493 -3.10378 D45 1.07435 0.00011 0.00404 0.00036 0.00442 1.07877 D46 -3.01198 -0.00018 0.00056 -0.00048 0.00010 -3.01187 D47 1.15894 -0.00018 0.00057 -0.00075 -0.00016 1.15877 D48 -0.94119 -0.00024 0.00013 -0.00081 -0.00067 -0.94186 D49 1.14040 0.00006 0.00427 0.00122 0.00548 1.14588 D50 -0.97187 0.00006 0.00428 0.00095 0.00521 -0.96665 D51 -3.07199 0.00000 0.00384 0.00089 0.00471 -3.06729 D52 2.07913 0.00010 -0.02946 0.00621 -0.02320 2.05593 D53 -1.06065 -0.00017 -0.03340 0.00565 -0.02771 -1.08836 D54 -2.13868 0.00020 -0.02575 0.00714 -0.01866 -2.15734 D55 1.00471 -0.00007 -0.02969 0.00658 -0.02316 0.98155 D56 -0.00499 0.00003 -0.02900 0.00519 -0.02380 -0.02879 D57 3.13841 -0.00024 -0.03294 0.00463 -0.02831 3.11010 D58 0.93948 -0.00014 0.00129 -0.00317 -0.00187 0.93762 D59 3.03143 -0.00001 0.00201 -0.00276 -0.00077 3.03066 D60 -1.18756 0.00003 0.00340 -0.00303 0.00038 -1.18717 D61 3.12947 -0.00028 -0.00789 -0.00007 -0.00794 3.12153 D62 -0.01391 -0.00001 -0.00394 0.00049 -0.00347 -0.01738 Item Value Threshold Converged? Maximum Force 0.001011 0.002500 YES RMS Force 0.000174 0.001667 YES Maximum Displacement 0.047487 0.010000 NO RMS Displacement 0.007395 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525177 0.000000 3 C 2.520657 1.543885 0.000000 4 O 2.853824 2.429185 1.404501 0.000000 5 C 2.494026 2.887958 2.390395 1.433140 0.000000 6 C 1.525375 2.510090 2.896089 2.429409 1.532272 7 C 3.845825 4.251411 3.666979 2.356415 1.527619 8 O 4.746909 5.265246 4.523428 3.300454 2.382971 9 O 1.423250 2.444118 3.788876 4.134882 3.725392 10 O 2.426649 3.762957 4.172239 3.648590 2.388014 11 O 2.370261 1.437090 2.450425 3.675266 4.141023 12 O 4.388111 4.675079 4.232164 2.889622 2.425973 13 O 3.003378 2.419181 1.409114 2.313913 2.859355 14 H 1.100256 2.145682 2.791148 3.249269 2.740837 15 H 2.150400 1.097204 2.173514 2.749563 3.340723 16 H 3.472763 2.191039 1.100296 1.980963 3.280202 17 H 2.784082 3.303606 2.688191 2.087483 1.093374 18 H 2.153476 2.770590 3.267283 2.674616 2.144495 19 H 5.563375 6.067872 5.336111 4.027956 3.215938 20 H 1.940518 2.594657 4.041786 4.668637 4.421392 21 H 2.513852 3.956498 4.679737 4.339024 3.220082 22 H 3.203700 1.974001 2.767994 4.052100 4.769883 23 H 2.956543 2.346643 1.920832 3.087643 3.535744 6 7 8 9 10 6 C 0.000000 7 C 2.508557 0.000000 8 O 3.487129 1.348919 0.000000 9 O 2.373382 4.874785 5.827587 0.000000 10 O 1.416543 2.926339 3.511605 2.837239 0.000000 11 O 3.731883 5.590940 6.491639 2.888893 4.785010 12 O 2.995686 1.208470 2.256659 5.215626 3.484164 13 O 3.537015 4.210170 4.705741 4.336447 4.520865 14 H 2.140194 4.176780 4.808230 2.079126 2.626481 15 H 2.808390 4.456856 5.638297 2.634734 4.126908 16 H 3.839177 4.330914 5.218912 4.600715 5.179706 17 H 2.170464 2.162548 2.413322 4.084148 2.614020 18 H 1.100258 2.671102 3.878682 2.604749 2.083951 19 H 4.201921 1.874028 0.977164 6.559285 4.150003 20 H 3.214468 5.690970 6.611170 0.970749 3.697464 21 H 1.927140 3.814925 4.464905 2.398593 0.971615 22 H 4.453651 6.147515 7.109587 3.632290 5.611613 23 H 3.872384 4.987589 5.522336 4.113896 4.801578 11 12 13 14 15 11 O 0.000000 12 O 6.095700 0.000000 13 O 2.748129 5.053707 0.000000 14 H 2.544175 4.951724 2.717966 0.000000 15 H 2.096137 4.594014 3.353263 3.049833 0.000000 16 H 2.845579 4.716859 2.070532 3.828202 2.448223 17 H 4.300028 3.284327 2.575882 2.577631 4.016405 18 H 4.095772 2.682502 4.228837 3.051259 2.620228 19 H 7.351296 2.295170 5.617355 5.708699 6.327472 20 H 2.516746 6.084784 4.447726 2.309818 2.866621 21 H 4.831953 4.216653 5.076852 2.790569 4.228280 22 H 0.970401 6.547148 3.208148 3.492230 2.254816 23 H 2.150393 5.808050 0.974578 2.542912 3.362767 16 17 18 19 20 16 H 0.000000 17 H 3.659626 0.000000 18 H 3.994709 3.059385 0.000000 19 H 5.945685 3.377655 4.411132 0.000000 20 H 4.774077 4.664475 3.499584 7.392015 0.000000 21 H 5.667014 3.478242 2.355258 5.055099 3.250962 22 H 2.780177 5.018912 4.656073 7.933921 3.229580 23 H 2.500804 3.236859 4.584116 6.455525 4.016952 21 22 23 21 H 0.000000 22 H 5.663695 0.000000 23 H 5.202442 2.655430 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216411 0.929023 -0.195561 2 6 0 -1.804332 -0.255953 0.563613 3 6 0 -0.990509 -1.536439 0.277908 4 8 0 0.375847 -1.326638 0.526256 5 6 0 0.970057 -0.270019 -0.238179 6 6 0 0.278118 1.059498 0.080351 7 6 0 2.431648 -0.221138 0.203390 8 8 0 3.271039 -0.488085 -0.818247 9 8 0 -1.822666 2.158787 0.186247 10 8 0 0.860533 2.064016 -0.731024 11 8 0 -3.155311 -0.402783 0.096149 12 8 0 2.799191 0.028236 1.327278 13 8 0 -1.195957 -1.949083 -1.053677 14 1 0 -1.351204 0.755515 -1.273656 15 1 0 -1.783747 -0.038935 1.638944 16 1 0 -1.265806 -2.338834 0.978641 17 1 0 0.908022 -0.484997 -1.308415 18 1 0 0.430205 1.273966 1.148733 19 1 0 4.175304 -0.417606 -0.454670 20 1 0 -2.767974 2.081242 -0.020473 21 1 0 0.335851 2.868167 -0.582411 22 1 0 -3.650996 -0.930095 0.742614 23 1 0 -2.102487 -1.673868 -1.282289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2486163 0.6043524 0.4744127 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 921.4197461916 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.182436513 A.U. after 11 cycles Convg = 0.9489D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000550770 RMS 0.000077718 Step number 13 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 7.56D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00089 0.00516 0.00544 0.00794 0.00967 Eigenvalues --- 0.01311 0.01323 0.01467 0.03032 0.03052 Eigenvalues --- 0.03799 0.04392 0.04743 0.04957 0.05066 Eigenvalues --- 0.05422 0.05527 0.05744 0.05930 0.06624 Eigenvalues --- 0.07074 0.07137 0.07749 0.08324 0.09765 Eigenvalues --- 0.10487 0.11499 0.14638 0.15954 0.16017 Eigenvalues --- 0.16054 0.16410 0.16512 0.17116 0.17662 Eigenvalues --- 0.18921 0.19689 0.20724 0.24209 0.26192 Eigenvalues --- 0.26693 0.27069 0.28015 0.30529 0.34131 Eigenvalues --- 0.34275 0.34300 0.34366 0.34452 0.36052 Eigenvalues --- 0.36517 0.37321 0.40994 0.41123 0.41945 Eigenvalues --- 0.42882 0.51376 0.51411 0.51457 0.51591 Eigenvalues --- 0.64735 0.76340 1.019171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.25978 -0.12175 -0.06759 -0.05395 0.04429 DIIS coeff's: 0.00845 -0.04560 0.00518 -0.01672 -0.01243 DIIS coeff's: 0.00743 -0.01099 0.00389 Cosine: 0.667 > 0.500 Length: 1.782 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01502326 RMS(Int)= 0.00022771 Iteration 2 RMS(Cart)= 0.00029638 RMS(Int)= 0.00001482 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001482 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88217 -0.00001 0.00040 -0.00038 0.00003 2.88219 R2 2.88254 -0.00003 0.00007 -0.00030 -0.00023 2.88231 R3 2.68955 -0.00004 -0.00021 -0.00005 -0.00026 2.68929 R4 2.07918 -0.00002 0.00009 -0.00010 -0.00001 2.07917 R5 2.91752 0.00001 0.00057 -0.00024 0.00034 2.91786 R6 2.71571 0.00016 -0.00007 0.00041 0.00034 2.71604 R7 2.07342 0.00001 -0.00013 0.00011 -0.00002 2.07339 R8 2.65412 0.00011 0.00024 -0.00011 0.00013 2.65425 R9 2.66284 -0.00007 0.00034 -0.00024 0.00010 2.66294 R10 2.07926 -0.00005 -0.00018 -0.00006 -0.00024 2.07902 R11 2.70824 -0.00003 -0.00123 0.00014 -0.00109 2.70715 R12 2.89557 0.00016 0.00067 0.00055 0.00121 2.89678 R13 2.88678 -0.00013 -0.00039 -0.00012 -0.00051 2.88627 R14 2.06618 -0.00005 -0.00017 -0.00019 -0.00036 2.06582 R15 2.67688 0.00003 -0.00029 0.00006 -0.00023 2.67665 R16 2.07919 0.00002 0.00013 0.00009 0.00022 2.07941 R17 2.54909 0.00024 0.00047 0.00049 0.00096 2.55004 R18 2.28368 -0.00025 -0.00022 -0.00013 -0.00035 2.28333 R19 1.84657 -0.00055 -0.00041 -0.00026 -0.00066 1.84591 R20 1.83445 0.00001 0.00009 -0.00004 0.00005 1.83450 R21 1.83609 -0.00000 0.00014 -0.00007 0.00006 1.83615 R22 1.83379 -0.00001 -0.00002 -0.00005 -0.00007 1.83372 R23 1.84169 -0.00003 0.00022 -0.00018 0.00004 1.84172 A1 1.93275 0.00000 -0.00068 -0.00030 -0.00102 1.93173 A2 1.95367 -0.00004 0.00000 -0.00022 -0.00019 1.95348 A3 1.89440 0.00001 0.00010 0.00025 0.00035 1.89476 A4 1.87017 0.00004 0.00032 0.00008 0.00042 1.87058 A5 1.88679 -0.00000 0.00018 0.00030 0.00049 1.88728 A6 1.92510 -0.00001 0.00008 -0.00011 -0.00003 1.92507 A7 1.92739 0.00002 0.00026 0.00014 0.00036 1.92775 A8 1.85443 0.00003 0.00007 0.00047 0.00055 1.85498 A9 1.90385 -0.00000 -0.00021 -0.00003 -0.00023 1.90362 A10 1.92901 -0.00002 -0.00023 0.00008 -0.00014 1.92887 A11 1.91296 -0.00001 0.00018 -0.00040 -0.00022 1.91274 A12 1.93547 -0.00001 -0.00007 -0.00022 -0.00030 1.93517 A13 1.93499 -0.00000 0.00022 0.00033 0.00052 1.93551 A14 1.91867 0.00012 -0.00046 0.00072 0.00027 1.91894 A15 1.93381 -0.00005 0.00022 -0.00066 -0.00044 1.93338 A16 1.93123 -0.00006 0.00029 -0.00069 -0.00039 1.93084 A17 1.81288 0.00002 -0.00020 0.00038 0.00018 1.81307 A18 1.93027 -0.00004 -0.00004 -0.00013 -0.00017 1.93011 A19 2.00333 -0.00000 0.00017 -0.00032 -0.00021 2.00313 A20 1.91941 -0.00006 -0.00100 -0.00024 -0.00129 1.91812 A21 1.84015 0.00003 0.00123 0.00029 0.00149 1.84164 A22 1.93224 0.00004 0.00066 0.00051 0.00118 1.93342 A23 1.92219 0.00001 -0.00181 -0.00022 -0.00201 1.92018 A24 1.92673 0.00001 0.00052 -0.00014 0.00038 1.92711 A25 1.92146 -0.00003 0.00044 -0.00018 0.00025 1.92170 A26 1.90776 0.00003 -0.00068 0.00021 -0.00054 1.90722 A27 1.93894 -0.00001 0.00075 0.00018 0.00095 1.93990 A28 1.90471 0.00001 -0.00030 0.00011 -0.00018 1.90453 A29 1.88658 -0.00000 0.00085 -0.00013 0.00075 1.88733 A30 1.88449 -0.00002 -0.00076 -0.00016 -0.00091 1.88358 A31 1.94028 -0.00001 0.00010 -0.00022 -0.00013 1.94015 A32 1.94993 0.00029 -0.00013 0.00122 0.00109 1.95102 A33 2.17295 -0.00006 0.00001 -0.00088 -0.00087 2.17208 A34 2.16030 -0.00023 0.00012 -0.00034 -0.00022 2.16008 A35 1.85435 0.00002 0.00078 -0.00044 0.00034 1.85469 A36 1.86362 -0.00005 0.00009 -0.00046 -0.00037 1.86324 A37 1.85175 0.00000 -0.00002 -0.00004 -0.00006 1.85169 A38 1.89549 -0.00002 0.00017 -0.00028 -0.00011 1.89538 A39 1.84896 -0.00005 -0.00020 -0.00062 -0.00083 1.84813 D1 -0.91319 0.00001 0.00017 -0.00001 0.00017 -0.91302 D2 -3.00562 0.00000 0.00027 -0.00046 -0.00019 -3.00581 D3 1.19016 0.00001 0.00042 -0.00045 -0.00002 1.19014 D4 -2.99890 -0.00002 0.00022 0.00023 0.00046 -2.99845 D5 1.19185 -0.00002 0.00032 -0.00022 0.00010 1.19195 D6 -0.89555 -0.00002 0.00047 -0.00020 0.00027 -0.89528 D7 1.15539 0.00001 0.00005 0.00033 0.00038 1.15577 D8 -0.93704 0.00001 0.00014 -0.00011 0.00003 -0.93702 D9 -3.02445 0.00001 0.00030 -0.00010 0.00019 -3.02425 D10 0.94963 -0.00000 0.00231 0.00022 0.00251 0.95214 D11 3.03003 0.00001 0.00340 0.00030 0.00368 3.03372 D12 -1.10774 0.00000 0.00381 0.00022 0.00403 -1.10372 D13 3.08486 -0.00002 0.00212 -0.00018 0.00193 3.08679 D14 -1.11793 -0.00001 0.00320 -0.00010 0.00310 -1.11483 D15 1.02748 -0.00002 0.00361 -0.00017 0.00344 1.03093 D16 -1.12356 -0.00001 0.00248 -0.00010 0.00238 -1.12118 D17 0.95684 -0.00000 0.00357 -0.00002 0.00355 0.96039 D18 3.10225 -0.00001 0.00398 -0.00009 0.00389 3.10614 D19 -1.05340 0.00001 0.00111 0.00067 0.00177 -1.05163 D20 3.10766 0.00001 0.00174 0.00112 0.00287 3.11053 D21 1.05782 -0.00000 0.00130 0.00077 0.00207 1.05988 D22 0.92442 -0.00001 -0.00184 0.00017 -0.00168 0.92274 D23 -1.21647 -0.00001 -0.00205 0.00033 -0.00173 -1.21820 D24 2.92782 -0.00001 -0.00184 0.00044 -0.00140 2.92642 D25 2.97133 0.00003 -0.00174 0.00088 -0.00087 2.97046 D26 0.83044 0.00002 -0.00195 0.00103 -0.00091 0.82953 D27 -1.30845 0.00002 -0.00174 0.00115 -0.00059 -1.30904 D28 -1.17348 -0.00001 -0.00186 0.00038 -0.00148 -1.17496 D29 2.96882 -0.00001 -0.00207 0.00053 -0.00153 2.96729 D30 0.82992 -0.00001 -0.00185 0.00065 -0.00120 0.82872 D31 -2.81373 0.00009 0.00429 0.00631 0.01058 -2.80315 D32 1.37808 0.00006 0.00406 0.00582 0.00990 1.38798 D33 -0.74708 0.00009 0.00404 0.00643 0.01047 -0.73661 D34 -1.02065 -0.00003 0.00061 0.00005 0.00067 -1.01998 D35 1.11294 0.00008 0.00038 0.00072 0.00110 1.11404 D36 -3.09845 0.00001 0.00037 0.00044 0.00081 -3.09764 D37 -0.54130 -0.00003 -0.00019 -0.00450 -0.00471 -0.54601 D38 -2.68440 -0.00007 -0.00036 -0.00495 -0.00529 -2.68970 D39 1.59968 -0.00004 -0.00026 -0.00493 -0.00519 1.59449 D40 1.06136 0.00000 0.00191 -0.00020 0.00168 1.06305 D41 3.13313 -0.00000 -0.00008 -0.00041 -0.00051 3.13262 D42 -1.07250 0.00000 0.00149 -0.00020 0.00129 -1.07121 D43 -0.99124 -0.00001 -0.00346 -0.00032 -0.00375 -0.99500 D44 -3.10378 -0.00002 -0.00449 -0.00058 -0.00504 -3.10882 D45 1.07877 0.00000 -0.00467 -0.00015 -0.00480 1.07397 D46 -3.01187 -0.00002 -0.00324 -0.00040 -0.00365 -3.01553 D47 1.15877 -0.00003 -0.00426 -0.00066 -0.00494 1.15383 D48 -0.94186 -0.00001 -0.00444 -0.00024 -0.00469 -0.94655 D49 1.14588 0.00001 -0.00294 0.00007 -0.00288 1.14300 D50 -0.96665 -0.00000 -0.00397 -0.00019 -0.00417 -0.97082 D51 -3.06729 0.00002 -0.00415 0.00023 -0.00393 -3.07121 D52 2.05593 0.00006 0.04420 0.00184 0.04607 2.10200 D53 -1.08836 0.00005 0.04237 0.00206 0.04446 -1.04390 D54 -2.15734 0.00001 0.04276 0.00161 0.04435 -2.11299 D55 0.98155 0.00001 0.04093 0.00183 0.04274 1.02429 D56 -0.02879 0.00001 0.04251 0.00116 0.04367 0.01488 D57 3.11010 0.00000 0.04069 0.00138 0.04206 -3.13102 D58 0.93762 -0.00003 -0.00526 -0.00144 -0.00669 0.93093 D59 3.03066 0.00000 -0.00512 -0.00116 -0.00630 3.02436 D60 -1.18717 -0.00003 -0.00546 -0.00156 -0.00703 -1.19420 D61 3.12153 0.00002 -0.00524 0.00075 -0.00449 3.11704 D62 -0.01738 0.00003 -0.00344 0.00054 -0.00290 -0.02028 Item Value Threshold Converged? Maximum Force 0.000551 0.002500 YES RMS Force 0.000078 0.001667 YES Maximum Displacement 0.089038 0.010000 NO RMS Displacement 0.015020 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525192 0.000000 3 C 2.521132 1.544064 0.000000 4 O 2.854146 2.429828 1.404571 0.000000 5 C 2.493971 2.887815 2.389807 1.432562 0.000000 6 C 1.525252 2.509117 2.895262 2.428377 1.532911 7 C 3.844688 4.251629 3.667336 2.357083 1.527350 8 O 4.733446 5.268823 4.542722 3.323082 2.384024 9 O 1.423112 2.443861 3.789008 4.135198 3.725767 10 O 2.427236 3.762886 4.173229 3.648192 2.389091 11 O 2.370903 1.437269 2.450596 3.675752 4.140670 12 O 4.397018 4.672674 4.217481 2.871337 2.425021 13 O 3.005232 2.419599 1.409167 2.313705 2.859092 14 H 1.100250 2.145951 2.792140 3.249347 2.739786 15 H 2.150234 1.097192 2.173504 2.750766 3.341455 16 H 3.472696 2.190788 1.100171 1.981071 3.279586 17 H 2.782825 3.302487 2.687893 2.087661 1.093182 18 H 2.153322 2.767375 3.262912 2.670526 2.144459 19 H 5.550908 6.070468 5.352302 4.046403 3.216426 20 H 1.940162 2.593286 4.041072 4.668237 4.421166 21 H 2.511804 3.954124 4.678683 4.338015 3.220752 22 H 3.202677 1.974056 2.772708 4.055939 4.771636 23 H 2.961712 2.347780 1.920322 3.088069 3.537833 6 7 8 9 10 6 C 0.000000 7 C 2.507100 0.000000 8 O 3.467635 1.349425 0.000000 9 O 2.373536 4.873888 5.805679 0.000000 10 O 1.416420 2.922313 3.471607 2.836636 0.000000 11 O 3.731740 5.590903 6.495083 2.889376 4.786562 12 O 3.009854 1.208285 2.256820 5.232188 3.506098 13 O 3.538345 4.210259 4.725775 4.337971 4.525760 14 H 2.140445 4.174344 4.792926 2.078978 2.629269 15 H 2.807063 4.458353 5.642907 2.634138 4.125096 16 H 3.837445 4.331785 5.246751 4.600092 5.179480 17 H 2.171159 2.162348 2.414646 4.083050 2.617408 18 H 1.100377 2.670602 3.862282 2.606498 2.083846 19 H 4.184514 1.874443 0.976814 6.538642 4.113650 20 H 3.214440 5.689759 6.592168 0.970775 3.698216 21 H 1.927016 3.812992 4.424908 2.395602 0.971650 22 H 4.452250 6.149704 7.121277 3.627682 5.611238 23 H 3.876892 4.989503 5.538581 4.118608 4.810748 11 12 13 14 15 11 O 0.000000 12 O 6.093187 0.000000 13 O 2.748105 5.040018 0.000000 14 H 2.545204 4.958789 2.720736 0.000000 15 H 2.096074 4.592838 3.353378 3.049886 0.000000 16 H 2.845579 4.695495 2.070363 3.829060 2.447346 17 H 4.298389 3.283739 2.576004 2.575218 4.016118 18 H 4.093755 2.699163 4.226976 3.051484 2.616270 19 H 7.353880 2.295608 5.634139 5.694780 6.331128 20 H 2.516124 6.098050 4.448543 2.310129 2.864566 21 H 4.830453 4.244306 5.078774 2.789683 4.224937 22 H 0.970362 6.541700 3.214379 3.493550 2.251638 23 H 2.150216 5.799725 0.974597 2.550421 3.362774 16 17 18 19 20 16 H 0.000000 17 H 3.659750 0.000000 18 H 3.988562 3.059584 0.000000 19 H 5.970120 3.378791 4.395695 0.000000 20 H 4.772525 4.662885 3.500179 7.373908 0.000000 21 H 5.664894 3.479266 2.357741 5.018188 3.249103 22 H 2.785601 5.020746 4.650924 7.944043 3.222919 23 H 2.498098 3.239348 4.585016 6.469448 4.020727 21 22 23 21 H 0.000000 22 H 5.659043 0.000000 23 H 5.208311 2.659941 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212195 0.933351 -0.191693 2 6 0 -1.806248 -0.253267 0.560137 3 6 0 -0.997058 -1.535844 0.269721 4 8 0 0.370126 -1.333001 0.519687 5 6 0 0.968640 -0.275611 -0.239222 6 6 0 0.282120 1.055188 0.088616 7 6 0 2.430224 -0.232574 0.202047 8 8 0 3.271879 -0.440936 -0.831950 9 8 0 -1.814142 2.163278 0.195847 10 8 0 0.871565 2.064276 -0.711722 11 8 0 -3.157260 -0.392759 0.089979 12 8 0 2.796258 -0.032190 1.335987 13 8 0 -1.202974 -1.942584 -1.063663 14 1 0 -1.345642 0.766486 -1.270997 15 1 0 -1.786723 -0.041769 1.636575 16 1 0 -1.276418 -2.339737 0.966923 17 1 0 0.905533 -0.483470 -1.310605 18 1 0 0.432551 1.259012 1.159436 19 1 0 4.175478 -0.374240 -0.466947 20 1 0 -2.759661 2.089680 -0.011471 21 1 0 0.346466 2.867963 -0.561846 22 1 0 -3.658153 -0.913413 0.737764 23 1 0 -2.109932 -1.666651 -1.289779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2492764 0.6039366 0.4746492 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 921.4517235039 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.182442454 A.U. after 11 cycles Convg = 0.7115D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000286525 RMS 0.000051404 Step number 14 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D+00 RLast= 1.12D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00100 0.00502 0.00551 0.00658 0.00966 Eigenvalues --- 0.01311 0.01322 0.01478 0.03009 0.03057 Eigenvalues --- 0.03762 0.04349 0.04748 0.04966 0.05067 Eigenvalues --- 0.05440 0.05531 0.05764 0.05927 0.06612 Eigenvalues --- 0.07071 0.07138 0.07763 0.08301 0.09803 Eigenvalues --- 0.10481 0.11480 0.14586 0.15947 0.15982 Eigenvalues --- 0.16029 0.16394 0.16506 0.17129 0.17811 Eigenvalues --- 0.19019 0.19726 0.20624 0.24387 0.26208 Eigenvalues --- 0.26595 0.27129 0.28227 0.30471 0.33975 Eigenvalues --- 0.34259 0.34303 0.34371 0.34458 0.35372 Eigenvalues --- 0.36563 0.37287 0.40971 0.41116 0.42052 Eigenvalues --- 0.43037 0.51401 0.51433 0.51464 0.51591 Eigenvalues --- 0.65760 0.74483 1.018441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.19902 0.03386 -0.35717 0.06669 0.05380 DIIS coeff's: -0.00897 0.03895 -0.05537 -0.00911 0.01966 DIIS coeff's: 0.02240 0.00916 -0.01292 Cosine: 0.764 > 0.500 Length: 1.592 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00547220 RMS(Int)= 0.00003375 Iteration 2 RMS(Cart)= 0.00003974 RMS(Int)= 0.00000844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000844 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88219 -0.00004 -0.00011 -0.00009 -0.00022 2.88198 R2 2.88231 -0.00002 -0.00001 -0.00004 -0.00006 2.88225 R3 2.68929 0.00006 0.00002 0.00008 0.00010 2.68939 R4 2.07917 -0.00001 -0.00005 0.00001 -0.00005 2.07913 R5 2.91786 -0.00008 -0.00020 -0.00028 -0.00048 2.91738 R6 2.71604 0.00009 0.00023 0.00008 0.00030 2.71635 R7 2.07339 -0.00000 0.00002 -0.00002 0.00000 2.07339 R8 2.65425 -0.00001 0.00014 -0.00020 -0.00006 2.65420 R9 2.66294 -0.00002 0.00006 -0.00014 -0.00008 2.66286 R10 2.07902 0.00002 -0.00007 0.00010 0.00003 2.07905 R11 2.70715 0.00000 -0.00021 0.00012 -0.00008 2.70707 R12 2.89678 0.00017 0.00041 0.00008 0.00049 2.89728 R13 2.88627 -0.00016 -0.00028 -0.00026 -0.00054 2.88573 R14 2.06582 0.00007 0.00018 0.00012 0.00029 2.06611 R15 2.67665 0.00001 0.00003 -0.00003 0.00000 2.67665 R16 2.07941 0.00002 -0.00002 0.00006 0.00004 2.07945 R17 2.55004 -0.00018 0.00030 -0.00025 0.00005 2.55009 R18 2.28333 -0.00003 -0.00012 0.00007 -0.00005 2.28328 R19 1.84591 -0.00029 -0.00065 -0.00002 -0.00067 1.84524 R20 1.83450 0.00000 -0.00002 0.00004 0.00002 1.83452 R21 1.83615 0.00001 -0.00005 0.00003 -0.00002 1.83613 R22 1.83372 -0.00001 -0.00010 0.00003 -0.00006 1.83365 R23 1.84172 -0.00002 -0.00000 -0.00003 -0.00003 1.84169 A1 1.93173 0.00002 0.00032 -0.00002 0.00028 1.93201 A2 1.95348 -0.00000 -0.00017 0.00015 -0.00002 1.95346 A3 1.89476 -0.00000 -0.00028 0.00015 -0.00013 1.89462 A4 1.87058 0.00000 0.00024 -0.00007 0.00018 1.87076 A5 1.88728 -0.00001 -0.00024 -0.00002 -0.00025 1.88702 A6 1.92507 -0.00000 0.00015 -0.00020 -0.00005 1.92501 A7 1.92775 0.00003 -0.00011 0.00013 0.00002 1.92777 A8 1.85498 0.00001 0.00006 0.00027 0.00034 1.85532 A9 1.90362 0.00000 0.00005 0.00029 0.00035 1.90397 A10 1.92887 -0.00003 0.00010 -0.00048 -0.00040 1.92847 A11 1.91274 -0.00001 -0.00012 -0.00014 -0.00026 1.91249 A12 1.93517 0.00001 0.00004 -0.00005 -0.00001 1.93516 A13 1.93551 0.00002 -0.00038 0.00016 -0.00021 1.93530 A14 1.91894 0.00000 0.00034 -0.00015 0.00019 1.91912 A15 1.93338 -0.00003 -0.00007 -0.00019 -0.00029 1.93309 A16 1.93084 -0.00001 -0.00034 0.00006 -0.00030 1.93055 A17 1.81307 0.00000 0.00042 -0.00016 0.00025 1.81332 A18 1.93011 0.00002 0.00005 0.00029 0.00034 1.93045 A19 2.00313 0.00001 0.00032 -0.00026 0.00009 2.00322 A20 1.91812 -0.00002 0.00064 0.00002 0.00067 1.91879 A21 1.84164 0.00007 0.00041 0.00016 0.00057 1.84221 A22 1.93342 -0.00002 0.00008 -0.00032 -0.00024 1.93318 A23 1.92018 0.00004 0.00095 -0.00012 0.00081 1.92099 A24 1.92711 -0.00003 -0.00090 -0.00012 -0.00103 1.92608 A25 1.92170 -0.00003 -0.00110 0.00039 -0.00069 1.92101 A26 1.90722 -0.00001 0.00017 -0.00019 -0.00001 1.90721 A27 1.93990 -0.00005 -0.00048 0.00001 -0.00048 1.93942 A28 1.90453 0.00001 0.00003 -0.00001 0.00003 1.90456 A29 1.88733 0.00008 0.00011 0.00011 0.00022 1.88754 A30 1.88358 -0.00001 0.00033 0.00000 0.00033 1.88391 A31 1.94015 -0.00000 -0.00012 0.00006 -0.00006 1.94009 A32 1.95102 -0.00007 -0.00068 0.00010 -0.00058 1.95044 A33 2.17208 0.00012 0.00095 0.00007 0.00101 2.17309 A34 2.16008 -0.00005 -0.00026 -0.00017 -0.00043 2.15964 A35 1.85469 -0.00014 -0.00055 -0.00023 -0.00078 1.85391 A36 1.86324 -0.00001 -0.00023 -0.00009 -0.00032 1.86293 A37 1.85169 -0.00000 0.00020 -0.00027 -0.00007 1.85162 A38 1.89538 -0.00001 -0.00026 0.00017 -0.00010 1.89528 A39 1.84813 0.00008 0.00014 0.00015 0.00029 1.84842 D1 -0.91302 -0.00001 -0.00067 0.00015 -0.00053 -0.91354 D2 -3.00581 0.00001 -0.00073 0.00049 -0.00025 -3.00606 D3 1.19014 -0.00000 -0.00085 0.00024 -0.00061 1.18953 D4 -2.99845 -0.00002 -0.00108 0.00015 -0.00092 -2.99937 D5 1.19195 0.00000 -0.00114 0.00049 -0.00065 1.19130 D6 -0.89528 -0.00001 -0.00125 0.00024 -0.00101 -0.89629 D7 1.15577 -0.00001 -0.00096 0.00021 -0.00075 1.15501 D8 -0.93702 0.00001 -0.00102 0.00055 -0.00048 -0.93750 D9 -3.02425 -0.00001 -0.00114 0.00030 -0.00084 -3.02509 D10 0.95214 -0.00003 -0.00104 0.00002 -0.00102 0.95113 D11 3.03372 0.00002 -0.00110 0.00004 -0.00106 3.03266 D12 -1.10372 -0.00001 -0.00155 0.00012 -0.00143 -1.10514 D13 3.08679 -0.00003 -0.00090 0.00014 -0.00076 3.08602 D14 -1.11483 0.00003 -0.00097 0.00017 -0.00080 -1.11563 D15 1.03093 -0.00001 -0.00142 0.00025 -0.00117 1.02976 D16 -1.12118 -0.00003 -0.00072 -0.00014 -0.00086 -1.12204 D17 0.96039 0.00003 -0.00079 -0.00011 -0.00090 0.95949 D18 3.10614 -0.00001 -0.00124 -0.00003 -0.00127 3.10487 D19 -1.05163 0.00001 0.00084 -0.00038 0.00045 -1.05118 D20 3.11053 -0.00002 0.00039 -0.00040 -0.00000 3.11053 D21 1.05988 -0.00000 0.00046 -0.00023 0.00023 1.06011 D22 0.92274 0.00001 0.00106 -0.00011 0.00093 0.92367 D23 -1.21820 0.00001 0.00152 -0.00019 0.00132 -1.21688 D24 2.92642 0.00000 0.00128 -0.00033 0.00095 2.92737 D25 2.97046 0.00001 0.00111 0.00001 0.00111 2.97158 D26 0.82953 0.00001 0.00157 -0.00007 0.00150 0.83102 D27 -1.30904 0.00001 0.00133 -0.00020 0.00113 -1.30791 D28 -1.17496 -0.00001 0.00113 -0.00047 0.00066 -1.17430 D29 2.96729 -0.00001 0.00159 -0.00055 0.00104 2.96833 D30 0.82872 -0.00001 0.00135 -0.00068 0.00067 0.82939 D31 -2.80315 0.00004 0.00437 0.00211 0.00648 -2.79667 D32 1.38798 0.00002 0.00443 0.00205 0.00648 1.39445 D33 -0.73661 0.00005 0.00450 0.00260 0.00709 -0.72952 D34 -1.01998 -0.00001 -0.00017 0.00003 -0.00015 -1.02014 D35 1.11404 -0.00000 -0.00024 -0.00001 -0.00026 1.11378 D36 -3.09764 0.00002 -0.00011 0.00028 0.00014 -3.09749 D37 -0.54601 -0.00002 -0.00497 -0.00045 -0.00542 -0.55142 D38 -2.68970 -0.00004 -0.00449 -0.00059 -0.00508 -2.69478 D39 1.59449 -0.00005 -0.00482 -0.00060 -0.00542 1.58907 D40 1.06305 -0.00003 -0.00123 0.00026 -0.00097 1.06208 D41 3.13262 0.00004 0.00044 0.00021 0.00065 3.13327 D42 -1.07121 0.00003 -0.00057 0.00061 0.00003 -1.07118 D43 -0.99500 0.00004 0.00199 -0.00035 0.00164 -0.99336 D44 -3.10882 0.00007 0.00243 -0.00032 0.00210 -3.10672 D45 1.07397 0.00004 0.00232 -0.00046 0.00185 1.07583 D46 -3.01553 -0.00005 0.00058 -0.00049 0.00010 -3.01543 D47 1.15383 -0.00002 0.00102 -0.00046 0.00056 1.15439 D48 -0.94655 -0.00005 0.00091 -0.00060 0.00031 -0.94624 D49 1.14300 -0.00001 0.00191 -0.00081 0.00110 1.14411 D50 -0.97082 0.00001 0.00235 -0.00079 0.00156 -0.96926 D51 -3.07121 -0.00002 0.00224 -0.00093 0.00132 -3.06989 D52 2.10200 0.00002 -0.01721 0.00014 -0.01709 2.08491 D53 -1.04390 -0.00008 -0.01858 0.00010 -0.01850 -1.06240 D54 -2.11299 0.00005 -0.01577 0.00020 -0.01556 -2.12854 D55 1.02429 -0.00005 -0.01714 0.00015 -0.01697 1.00733 D56 0.01488 0.00002 -0.01698 0.00022 -0.01676 -0.00188 D57 -3.13102 -0.00008 -0.01835 0.00018 -0.01817 3.13399 D58 0.93093 -0.00002 0.00060 -0.00059 0.00001 0.93094 D59 3.02436 -0.00002 0.00059 -0.00075 -0.00015 3.02420 D60 -1.19420 0.00001 0.00100 -0.00064 0.00035 -1.19385 D61 3.11704 -0.00006 0.00050 -0.00040 0.00010 3.11714 D62 -0.02028 0.00004 0.00184 -0.00035 0.00149 -0.01879 Item Value Threshold Converged? Maximum Force 0.000287 0.002500 YES RMS Force 0.000051 0.001667 YES Maximum Displacement 0.034755 0.010000 NO RMS Displacement 0.005473 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525077 0.000000 3 C 2.520847 1.543811 0.000000 4 O 2.854126 2.429417 1.404541 0.000000 5 C 2.494146 2.887573 2.389820 1.432522 0.000000 6 C 1.525221 2.509239 2.895667 2.429132 1.533172 7 C 3.845010 4.251521 3.667442 2.357324 1.527064 8 O 4.737769 5.267104 4.535548 3.315225 2.383333 9 O 1.423165 2.443790 3.788812 4.135407 3.726109 10 O 2.426814 3.762612 4.172973 3.648792 2.389495 11 O 2.371235 1.437429 2.450173 3.675442 4.140998 12 O 4.394244 4.674944 4.224912 2.880194 2.425372 13 O 3.004352 2.419512 1.409124 2.313408 2.858669 14 H 1.100226 2.145734 2.791401 3.249074 2.740110 15 H 2.150388 1.097192 2.173093 2.749808 3.340594 16 H 3.472392 2.190366 1.100185 1.981249 3.279721 17 H 2.782764 3.302318 2.687782 2.087577 1.093337 18 H 2.153330 2.768287 3.264709 2.672585 2.144951 19 H 5.554026 6.068729 5.346263 4.040021 3.215198 20 H 1.939999 2.592789 4.040222 4.667869 4.421226 21 H 2.511215 3.953812 4.678340 4.338580 3.221080 22 H 3.201931 1.974108 2.775251 4.057390 4.772891 23 H 2.964523 2.349717 1.920470 3.088843 3.540210 6 7 8 9 10 6 C 0.000000 7 C 2.507789 0.000000 8 O 3.474786 1.349451 0.000000 9 O 2.373707 4.874678 5.813654 0.000000 10 O 1.416422 2.923795 3.486151 2.836794 0.000000 11 O 3.732154 5.591145 6.493527 2.889345 4.786407 12 O 3.004648 1.208262 2.256562 5.226967 3.496778 13 O 3.537699 4.209538 4.716967 4.337079 4.523808 14 H 2.140211 4.174521 4.796986 2.078969 2.628108 15 H 2.807221 4.457787 5.641069 2.634768 4.125401 16 H 3.838151 4.332254 5.237220 4.599859 5.179662 17 H 2.170761 2.161709 2.412923 4.083081 2.616354 18 H 1.100399 2.671745 3.869348 2.606177 2.083826 19 H 4.189775 1.873682 0.976460 6.545184 4.125164 20 H 3.214439 5.690205 6.598601 0.970786 3.698128 21 H 1.926962 3.814489 4.439976 2.395615 0.971639 22 H 4.451996 6.150668 7.119334 3.624587 5.610325 23 H 3.879693 4.991184 5.534235 4.121134 4.812640 11 12 13 14 15 11 O 0.000000 12 O 6.095723 0.000000 13 O 2.748397 5.045985 0.000000 14 H 2.545652 4.956009 2.719209 0.000000 15 H 2.096204 4.594777 3.353224 3.049923 0.000000 16 H 2.844330 4.706340 2.070578 3.828204 2.446830 17 H 4.298932 3.283597 2.575293 2.575266 4.015488 18 H 4.094617 2.693958 4.227631 3.051322 2.617257 19 H 7.352263 2.294354 5.626531 5.697481 6.329310 20 H 2.515542 6.093784 4.447191 2.309958 2.864939 21 H 4.830097 4.234297 5.076665 2.788238 4.225526 22 H 0.970327 6.546034 3.219377 3.494093 2.249696 23 H 2.151790 5.806319 0.974579 2.553206 3.364189 16 17 18 19 20 16 H 0.000000 17 H 3.659752 0.000000 18 H 3.990966 3.059569 0.000000 19 H 5.962171 3.376594 4.401421 0.000000 20 H 4.771436 4.662723 3.499905 7.379153 0.000000 21 H 5.664989 3.478259 2.357521 5.030814 3.248927 22 H 2.787721 5.023082 4.650439 7.942141 3.218902 23 H 2.496397 3.241796 4.588423 6.465639 4.022478 21 22 23 21 H 0.000000 22 H 5.657125 0.000000 23 H 5.210077 2.665077 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.213389 0.931775 -0.193561 2 6 0 -1.805573 -0.253840 0.561088 3 6 0 -0.995191 -1.535888 0.273019 4 8 0 0.371655 -1.331011 0.523006 5 6 0 0.969273 -0.274380 -0.237588 6 6 0 0.280783 1.056752 0.085958 7 6 0 2.430751 -0.228936 0.202800 8 8 0 3.270977 -0.459170 -0.827748 9 8 0 -1.817442 2.161712 0.190849 10 8 0 0.867959 2.064075 -0.718266 11 8 0 -3.156782 -0.396550 0.091971 12 8 0 2.798777 -0.008267 1.332294 13 8 0 -1.199859 -1.944956 -1.059800 14 1 0 -1.346620 0.761954 -1.272406 15 1 0 -1.785764 -0.040391 1.637135 16 1 0 -1.274128 -2.338719 0.971635 17 1 0 0.906611 -0.484490 -1.308715 18 1 0 0.431185 1.264853 1.155982 19 1 0 4.174433 -0.389395 -0.463916 20 1 0 -2.762843 2.085600 -0.016150 21 1 0 0.341470 2.867298 -0.570873 22 1 0 -3.657919 -0.911424 0.744123 23 1 0 -2.108641 -1.674849 -1.285545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2491046 0.6040235 0.4745164 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 921.4227205956 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -761.182444289 A.U. after 10 cycles Convg = 0.6677D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000092285 RMS 0.000020208 Step number 15 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.05D-01 RLast= 4.52D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00100 0.00450 0.00537 0.00599 0.00965 Eigenvalues --- 0.01294 0.01321 0.01462 0.02979 0.03070 Eigenvalues --- 0.03726 0.04419 0.04758 0.05009 0.05082 Eigenvalues --- 0.05448 0.05527 0.05903 0.05927 0.06607 Eigenvalues --- 0.07064 0.07145 0.07771 0.08306 0.09836 Eigenvalues --- 0.10552 0.11472 0.14505 0.15957 0.16013 Eigenvalues --- 0.16049 0.16408 0.16530 0.17141 0.17702 Eigenvalues --- 0.19084 0.19696 0.20681 0.24847 0.26107 Eigenvalues --- 0.26563 0.27098 0.28381 0.30481 0.33991 Eigenvalues --- 0.34288 0.34324 0.34395 0.34469 0.34760 Eigenvalues --- 0.37203 0.37444 0.40970 0.41120 0.41743 Eigenvalues --- 0.43016 0.51403 0.51440 0.51480 0.51594 Eigenvalues --- 0.63782 0.77170 1.013381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.424 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.07299 0.06846 -0.16024 0.00797 0.00466 DIIS coeff's: 0.00841 -0.00206 -0.00798 0.00060 0.00664 DIIS coeff's: 0.00054 Cosine: 0.842 > 0.500 Length: 1.197 GDIIS step was calculated using 11 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00101246 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88198 -0.00002 -0.00005 -0.00007 -0.00012 2.88186 R2 2.88225 0.00001 -0.00004 0.00011 0.00008 2.88233 R3 2.68939 0.00004 0.00001 0.00010 0.00011 2.68950 R4 2.07913 0.00000 -0.00002 0.00002 -0.00000 2.07912 R5 2.91738 0.00000 -0.00003 -0.00002 -0.00005 2.91733 R6 2.71635 0.00005 0.00008 0.00006 0.00014 2.71649 R7 2.07339 -0.00001 0.00001 -0.00002 -0.00001 2.07338 R8 2.65420 0.00001 -0.00004 -0.00001 -0.00004 2.65415 R9 2.66286 -0.00005 0.00001 -0.00006 -0.00005 2.66280 R10 2.07905 0.00002 0.00000 0.00005 0.00005 2.07910 R11 2.70707 0.00008 -0.00002 0.00015 0.00013 2.70720 R12 2.89728 -0.00003 0.00018 -0.00006 0.00012 2.89739 R13 2.88573 0.00000 -0.00005 -0.00009 -0.00013 2.88560 R14 2.06611 -0.00002 -0.00004 -0.00000 -0.00004 2.06607 R15 2.67665 0.00001 -0.00000 0.00001 0.00001 2.67666 R16 2.07945 -0.00001 0.00002 -0.00002 0.00001 2.07946 R17 2.55009 -0.00009 0.00006 -0.00019 -0.00012 2.54997 R18 2.28328 0.00006 -0.00006 0.00013 0.00007 2.28335 R19 1.84524 0.00007 -0.00009 0.00006 -0.00002 1.84522 R20 1.83452 -0.00000 -0.00000 0.00001 0.00000 1.83452 R21 1.83613 0.00001 -0.00000 0.00002 0.00002 1.83615 R22 1.83365 -0.00001 -0.00001 -0.00003 -0.00004 1.83361 R23 1.84169 -0.00002 -0.00001 -0.00002 -0.00004 1.84165 A1 1.93201 0.00001 -0.00013 0.00013 -0.00000 1.93201 A2 1.95346 -0.00000 0.00001 0.00003 0.00004 1.95350 A3 1.89462 -0.00000 0.00004 -0.00005 -0.00001 1.89461 A4 1.87076 -0.00000 0.00003 -0.00001 0.00001 1.87077 A5 1.88702 -0.00000 0.00005 -0.00002 0.00003 1.88705 A6 1.92501 -0.00000 0.00001 -0.00007 -0.00006 1.92495 A7 1.92777 0.00000 0.00002 -0.00007 -0.00005 1.92772 A8 1.85532 0.00000 0.00013 0.00002 0.00014 1.85546 A9 1.90397 0.00000 -0.00003 0.00007 0.00004 1.90400 A10 1.92847 -0.00000 -0.00002 -0.00007 -0.00009 1.92838 A11 1.91249 -0.00000 -0.00007 0.00005 -0.00002 1.91246 A12 1.93516 -0.00000 -0.00003 0.00000 -0.00002 1.93514 A13 1.93530 -0.00000 0.00004 -0.00003 0.00002 1.93532 A14 1.91912 0.00000 0.00011 -0.00010 0.00001 1.91913 A15 1.93309 -0.00000 -0.00015 0.00002 -0.00013 1.93296 A16 1.93055 -0.00000 -0.00012 0.00002 -0.00010 1.93044 A17 1.81332 0.00000 0.00005 0.00012 0.00016 1.81349 A18 1.93045 0.00000 0.00006 -0.00001 0.00005 1.93050 A19 2.00322 -0.00001 -0.00006 0.00003 -0.00003 2.00320 A20 1.91879 -0.00001 -0.00007 -0.00003 -0.00010 1.91869 A21 1.84221 -0.00002 0.00014 -0.00011 0.00003 1.84224 A22 1.93318 -0.00000 0.00010 -0.00011 -0.00000 1.93318 A23 1.92099 0.00000 -0.00013 0.00001 -0.00012 1.92087 A24 1.92608 0.00001 -0.00004 0.00006 0.00001 1.92609 A25 1.92101 0.00001 -0.00000 0.00017 0.00017 1.92118 A26 1.90721 -0.00000 -0.00001 0.00003 0.00002 1.90723 A27 1.93942 0.00001 0.00005 -0.00000 0.00005 1.93946 A28 1.90456 0.00000 -0.00002 0.00005 0.00004 1.90459 A29 1.88754 -0.00002 0.00005 -0.00003 0.00001 1.88756 A30 1.88391 0.00000 -0.00008 -0.00005 -0.00013 1.88378 A31 1.94009 0.00000 0.00000 0.00000 0.00000 1.94010 A32 1.95044 0.00009 0.00019 0.00014 0.00033 1.95077 A33 2.17309 -0.00006 -0.00006 -0.00015 -0.00021 2.17288 A34 2.15964 -0.00003 -0.00013 0.00001 -0.00012 2.15953 A35 1.85391 0.00003 -0.00014 0.00025 0.00012 1.85403 A36 1.86293 0.00001 -0.00005 0.00007 0.00002 1.86294 A37 1.85162 0.00000 -0.00000 -0.00001 -0.00001 1.85161 A38 1.89528 0.00001 -0.00004 0.00004 0.00000 1.89529 A39 1.84842 -0.00001 -0.00004 0.00002 -0.00002 1.84840 D1 -0.91354 0.00000 -0.00011 0.00003 -0.00009 -0.91363 D2 -3.00606 0.00000 -0.00018 0.00014 -0.00004 -3.00610 D3 1.18953 0.00000 -0.00020 0.00009 -0.00012 1.18942 D4 -2.99937 -0.00000 -0.00006 -0.00006 -0.00012 -2.99949 D5 1.19130 0.00000 -0.00013 0.00005 -0.00008 1.19122 D6 -0.89629 0.00000 -0.00015 -0.00000 -0.00015 -0.89645 D7 1.15501 0.00000 -0.00011 0.00004 -0.00006 1.15495 D8 -0.93750 0.00000 -0.00017 0.00015 -0.00002 -0.93752 D9 -3.02509 0.00001 -0.00020 0.00010 -0.00009 -3.02519 D10 0.95113 0.00001 0.00017 -0.00013 0.00004 0.95116 D11 3.03266 -0.00000 0.00025 -0.00016 0.00009 3.03275 D12 -1.10514 0.00001 0.00028 -0.00012 0.00015 -1.10499 D13 3.08602 0.00001 0.00012 -0.00003 0.00009 3.08611 D14 -1.11563 -0.00000 0.00020 -0.00005 0.00015 -1.11548 D15 1.02976 0.00001 0.00023 -0.00002 0.00021 1.02996 D16 -1.12204 0.00001 0.00016 -0.00013 0.00004 -1.12201 D17 0.95949 -0.00001 0.00025 -0.00015 0.00009 0.95958 D18 3.10487 0.00000 0.00027 -0.00012 0.00016 3.10503 D19 -1.05118 -0.00000 0.00015 -0.00048 -0.00032 -1.05150 D20 3.11053 -0.00001 0.00029 -0.00064 -0.00035 3.11018 D21 1.06011 -0.00001 0.00022 -0.00057 -0.00035 1.05976 D22 0.92367 0.00000 0.00007 0.00011 0.00018 0.92385 D23 -1.21688 0.00000 0.00012 0.00017 0.00029 -1.21659 D24 2.92737 0.00000 0.00007 0.00024 0.00031 2.92768 D25 2.97158 0.00001 0.00023 0.00004 0.00027 2.97185 D26 0.83102 0.00001 0.00027 0.00011 0.00038 0.83141 D27 -1.30791 0.00000 0.00023 0.00018 0.00041 -1.30751 D28 -1.17430 0.00000 0.00013 0.00004 0.00017 -1.17413 D29 2.96833 0.00000 0.00018 0.00010 0.00028 2.96861 D30 0.82939 0.00000 0.00013 0.00017 0.00031 0.82970 D31 -2.79667 0.00001 0.00158 0.00064 0.00222 -2.79445 D32 1.39445 0.00001 0.00149 0.00075 0.00224 1.39669 D33 -0.72952 0.00002 0.00161 0.00073 0.00234 -0.72718 D34 -1.02014 0.00000 0.00002 -0.00017 -0.00016 -1.02029 D35 1.11378 0.00000 0.00011 -0.00031 -0.00020 1.11357 D36 -3.09749 0.00000 0.00014 -0.00025 -0.00011 -3.09760 D37 -0.55142 -0.00001 -0.00086 -0.00153 -0.00239 -0.55381 D38 -2.69478 -0.00001 -0.00091 -0.00143 -0.00235 -2.69712 D39 1.58907 -0.00001 -0.00093 -0.00158 -0.00251 1.58656 D40 1.06208 0.00001 -0.00001 0.00000 -0.00001 1.06207 D41 3.13327 -0.00000 -0.00012 -0.00006 -0.00018 3.13309 D42 -1.07118 0.00000 0.00002 0.00002 0.00004 -1.07113 D43 -0.99336 -0.00000 -0.00016 0.00023 0.00006 -0.99330 D44 -3.10672 -0.00001 -0.00025 0.00024 -0.00002 -3.10674 D45 1.07583 -0.00000 -0.00023 0.00028 0.00005 1.07587 D46 -3.01543 0.00002 -0.00023 0.00037 0.00015 -3.01528 D47 1.15439 0.00001 -0.00031 0.00038 0.00007 1.15446 D48 -0.94624 0.00002 -0.00030 0.00043 0.00013 -0.94611 D49 1.14411 -0.00000 -0.00011 0.00011 0.00000 1.14411 D50 -0.96926 -0.00001 -0.00020 0.00012 -0.00008 -0.96934 D51 -3.06989 -0.00000 -0.00018 0.00017 -0.00002 -3.06991 D52 2.08491 -0.00000 0.00296 -0.00028 0.00267 2.08759 D53 -1.06240 0.00002 0.00284 -0.00020 0.00264 -1.05976 D54 -2.12854 -0.00002 0.00289 -0.00037 0.00251 -2.12603 D55 1.00733 0.00000 0.00277 -0.00030 0.00248 1.00980 D56 -0.00188 -0.00000 0.00275 -0.00018 0.00257 0.00069 D57 3.13399 0.00002 0.00263 -0.00010 0.00253 3.13652 D58 0.93094 0.00000 -0.00065 -0.00033 -0.00098 0.92996 D59 3.02420 -0.00000 -0.00060 -0.00032 -0.00092 3.02328 D60 -1.19385 -0.00001 -0.00066 -0.00040 -0.00106 -1.19491 D61 3.11714 0.00002 -0.00023 -0.00001 -0.00024 3.11690 D62 -0.01879 -0.00000 -0.00012 -0.00008 -0.00020 -0.01899 Item Value Threshold Converged? Maximum Force 0.000092 0.002500 YES RMS Force 0.000020 0.001667 YES Maximum Displacement 0.005455 0.010000 YES RMS Displacement 0.001012 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5251 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5252 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4232 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1002 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5438 -DE/DX = 0.0 ! ! R6 R(2,11) 1.4374 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0972 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4045 -DE/DX = 0.0 ! ! R9 R(3,13) 1.4091 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1002 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4325 -DE/DX = 0.0001 ! ! R12 R(5,6) 1.5332 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5271 -DE/DX = 0.0 ! ! R14 R(5,17) 1.0933 -DE/DX = 0.0 ! ! R15 R(6,10) 1.4164 -DE/DX = 0.0 ! ! R16 R(6,18) 1.1004 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3495 -DE/DX = -0.0001 ! ! R18 R(7,12) 1.2083 -DE/DX = 0.0001 ! ! R19 R(8,19) 0.9765 -DE/DX = 0.0001 ! ! R20 R(9,20) 0.9708 -DE/DX = 0.0 ! ! R21 R(10,21) 0.9716 -DE/DX = 0.0 ! ! R22 R(11,22) 0.9703 -DE/DX = 0.0 ! ! R23 R(13,23) 0.9746 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.6961 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.925 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.5538 -DE/DX = 0.0 ! ! A4 A(6,1,9) 107.1867 -DE/DX = 0.0 ! ! A5 A(6,1,14) 108.1183 -DE/DX = 0.0 ! ! A6 A(9,1,14) 110.2952 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.453 -DE/DX = 0.0 ! ! A8 A(1,2,11) 106.3019 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.0893 -DE/DX = 0.0 ! ! A10 A(3,2,11) 110.493 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.5774 -DE/DX = 0.0 ! ! A12 A(11,2,15) 110.8765 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.8847 -DE/DX = 0.0 ! ! A14 A(2,3,13) 109.9577 -DE/DX = 0.0 ! ! A15 A(2,3,16) 110.7578 -DE/DX = 0.0 ! ! A16 A(4,3,13) 110.6121 -DE/DX = 0.0 ! ! A17 A(4,3,16) 103.8957 -DE/DX = 0.0 ! ! A18 A(13,3,16) 110.6066 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.7762 -DE/DX = 0.0 ! ! A20 A(4,5,6) 109.9388 -DE/DX = 0.0 ! ! A21 A(4,5,7) 105.5508 -DE/DX = 0.0 ! ! A22 A(4,5,17) 110.7631 -DE/DX = 0.0 ! ! A23 A(6,5,7) 110.0646 -DE/DX = 0.0 ! ! A24 A(6,5,17) 110.3562 -DE/DX = 0.0 ! ! A25 A(7,5,17) 110.0659 -DE/DX = 0.0 ! ! A26 A(1,6,5) 109.2751 -DE/DX = 0.0 ! ! A27 A(1,6,10) 111.1204 -DE/DX = 0.0 ! ! A28 A(1,6,18) 109.1231 -DE/DX = 0.0 ! ! A29 A(5,6,10) 108.1483 -DE/DX = 0.0 ! ! A30 A(5,6,18) 107.94 -DE/DX = 0.0 ! ! A31 A(10,6,18) 111.1592 -DE/DX = 0.0 ! ! A32 A(5,7,8) 111.7518 -DE/DX = 0.0001 ! ! A33 A(5,7,12) 124.5088 -DE/DX = -0.0001 ! ! A34 A(8,7,12) 123.7385 -DE/DX = 0.0 ! ! A35 A(7,8,19) 106.2214 -DE/DX = 0.0 ! ! A36 A(1,9,20) 106.7378 -DE/DX = 0.0 ! ! A37 A(6,10,21) 106.0901 -DE/DX = 0.0 ! ! A38 A(2,11,22) 108.5916 -DE/DX = 0.0 ! ! A39 A(3,13,23) 105.9067 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.3423 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -172.2345 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) 68.1553 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -171.8512 -DE/DX = 0.0 ! ! D5 D(9,1,2,11) 68.2565 -DE/DX = 0.0 ! ! D6 D(9,1,2,15) -51.3537 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 66.1774 -DE/DX = 0.0 ! ! D8 D(14,1,2,11) -53.7149 -DE/DX = 0.0 ! ! D9 D(14,1,2,15) -173.3251 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.4955 -DE/DX = 0.0 ! ! D11 D(2,1,6,10) 173.7585 -DE/DX = 0.0 ! ! D12 D(2,1,6,18) -63.32 -DE/DX = 0.0 ! ! D13 D(9,1,6,5) 176.8161 -DE/DX = 0.0 ! ! D14 D(9,1,6,10) -63.9208 -DE/DX = 0.0 ! ! D15 D(9,1,6,18) 59.0006 -DE/DX = 0.0 ! ! D16 D(14,1,6,5) -64.2883 -DE/DX = 0.0 ! ! D17 D(14,1,6,10) 54.9747 -DE/DX = 0.0 ! ! D18 D(14,1,6,18) 177.8962 -DE/DX = 0.0 ! ! D19 D(2,1,9,20) -60.2281 -DE/DX = 0.0 ! ! D20 D(6,1,9,20) 178.2204 -DE/DX = 0.0 ! ! D21 D(14,1,9,20) 60.74 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 52.9224 -DE/DX = 0.0 ! ! D23 D(1,2,3,13) -69.7221 -DE/DX = 0.0 ! ! D24 D(1,2,3,16) 167.7258 -DE/DX = 0.0 ! ! D25 D(11,2,3,4) 170.2588 -DE/DX = 0.0 ! ! D26 D(11,2,3,13) 47.6142 -DE/DX = 0.0 ! ! D27 D(11,2,3,16) -74.9379 -DE/DX = 0.0 ! ! D28 D(15,2,3,4) -67.2827 -DE/DX = 0.0 ! ! D29 D(15,2,3,13) 170.0728 -DE/DX = 0.0 ! ! D30 D(15,2,3,16) 47.5207 -DE/DX = 0.0 ! ! D31 D(1,2,11,22) -160.2374 -DE/DX = 0.0 ! ! D32 D(3,2,11,22) 79.8963 -DE/DX = 0.0 ! ! D33 D(15,2,11,22) -41.7984 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -58.4495 -DE/DX = 0.0 ! ! D35 D(13,3,4,5) 63.8147 -DE/DX = 0.0 ! ! D36 D(16,3,4,5) -177.4733 -DE/DX = 0.0 ! ! D37 D(2,3,13,23) -31.5942 -DE/DX = 0.0 ! ! D38 D(4,3,13,23) -154.3995 -DE/DX = 0.0 ! ! D39 D(16,3,13,23) 91.0471 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 60.8527 -DE/DX = 0.0 ! ! D41 D(3,4,5,7) 179.5232 -DE/DX = 0.0 ! ! D42 D(3,4,5,17) -61.374 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) -56.9152 -DE/DX = 0.0 ! ! D44 D(4,5,6,10) -178.0022 -DE/DX = 0.0 ! ! D45 D(4,5,6,18) 61.6404 -DE/DX = 0.0 ! ! D46 D(7,5,6,1) -172.7713 -DE/DX = 0.0 ! ! D47 D(7,5,6,10) 66.1417 -DE/DX = 0.0 ! ! D48 D(7,5,6,18) -54.2157 -DE/DX = 0.0 ! ! D49 D(17,5,6,1) 65.5525 -DE/DX = 0.0 ! ! D50 D(17,5,6,10) -55.5345 -DE/DX = 0.0 ! ! D51 D(17,5,6,18) -175.8919 -DE/DX = 0.0 ! ! D52 D(4,5,7,8) 119.4568 -DE/DX = 0.0 ! ! D53 D(4,5,7,12) -60.8711 -DE/DX = 0.0 ! ! D54 D(6,5,7,8) -121.9566 -DE/DX = 0.0 ! ! D55 D(6,5,7,12) 57.7155 -DE/DX = 0.0 ! ! D56 D(17,5,7,8) -0.1078 -DE/DX = 0.0 ! ! D57 D(17,5,7,12) 179.5643 -DE/DX = 0.0 ! ! D58 D(1,6,10,21) 53.3391 -DE/DX = 0.0 ! ! D59 D(5,6,10,21) 173.274 -DE/DX = 0.0 ! ! D60 D(18,6,10,21) -68.4025 -DE/DX = 0.0 ! ! D61 D(5,7,8,19) 178.5987 -DE/DX = 0.0 ! ! D62 D(12,7,8,19) -1.0764 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525077 0.000000 3 C 2.520847 1.543811 0.000000 4 O 2.854126 2.429417 1.404541 0.000000 5 C 2.494146 2.887573 2.389820 1.432522 0.000000 6 C 1.525221 2.509239 2.895667 2.429132 1.533172 7 C 3.845010 4.251521 3.667442 2.357324 1.527064 8 O 4.737769 5.267104 4.535548 3.315225 2.383333 9 O 1.423165 2.443790 3.788812 4.135407 3.726109 10 O 2.426814 3.762612 4.172973 3.648792 2.389495 11 O 2.371235 1.437429 2.450173 3.675442 4.140998 12 O 4.394244 4.674944 4.224912 2.880194 2.425372 13 O 3.004352 2.419512 1.409124 2.313408 2.858669 14 H 1.100226 2.145734 2.791401 3.249074 2.740110 15 H 2.150388 1.097192 2.173093 2.749808 3.340594 16 H 3.472392 2.190366 1.100185 1.981249 3.279721 17 H 2.782764 3.302318 2.687782 2.087577 1.093337 18 H 2.153330 2.768287 3.264709 2.672585 2.144951 19 H 5.554026 6.068729 5.346263 4.040021 3.215198 20 H 1.939999 2.592789 4.040222 4.667869 4.421226 21 H 2.511215 3.953812 4.678340 4.338580 3.221080 22 H 3.201931 1.974108 2.775251 4.057390 4.772891 23 H 2.964523 2.349717 1.920470 3.088843 3.540210 6 7 8 9 10 6 C 0.000000 7 C 2.507789 0.000000 8 O 3.474786 1.349451 0.000000 9 O 2.373707 4.874678 5.813654 0.000000 10 O 1.416422 2.923795 3.486151 2.836794 0.000000 11 O 3.732154 5.591145 6.493527 2.889345 4.786407 12 O 3.004648 1.208262 2.256562 5.226967 3.496778 13 O 3.537699 4.209538 4.716967 4.337079 4.523808 14 H 2.140211 4.174521 4.796986 2.078969 2.628108 15 H 2.807221 4.457787 5.641069 2.634768 4.125401 16 H 3.838151 4.332254 5.237220 4.599859 5.179662 17 H 2.170761 2.161709 2.412923 4.083081 2.616354 18 H 1.100399 2.671745 3.869348 2.606177 2.083826 19 H 4.189775 1.873682 0.976460 6.545184 4.125164 20 H 3.214439 5.690205 6.598601 0.970786 3.698128 21 H 1.926962 3.814489 4.439976 2.395615 0.971639 22 H 4.451996 6.150668 7.119334 3.624587 5.610325 23 H 3.879693 4.991184 5.534235 4.121134 4.812640 11 12 13 14 15 11 O 0.000000 12 O 6.095723 0.000000 13 O 2.748397 5.045985 0.000000 14 H 2.545652 4.956009 2.719209 0.000000 15 H 2.096204 4.594777 3.353224 3.049923 0.000000 16 H 2.844330 4.706340 2.070578 3.828204 2.446830 17 H 4.298932 3.283597 2.575293 2.575266 4.015488 18 H 4.094617 2.693958 4.227631 3.051322 2.617257 19 H 7.352263 2.294354 5.626531 5.697481 6.329310 20 H 2.515542 6.093784 4.447191 2.309958 2.864939 21 H 4.830097 4.234297 5.076665 2.788238 4.225526 22 H 0.970327 6.546034 3.219377 3.494093 2.249696 23 H 2.151790 5.806319 0.974579 2.553206 3.364189 16 17 18 19 20 16 H 0.000000 17 H 3.659752 0.000000 18 H 3.990966 3.059569 0.000000 19 H 5.962171 3.376594 4.401421 0.000000 20 H 4.771436 4.662723 3.499905 7.379153 0.000000 21 H 5.664989 3.478259 2.357521 5.030814 3.248927 22 H 2.787721 5.023082 4.650439 7.942141 3.218902 23 H 2.496397 3.241796 4.588423 6.465639 4.022478 21 22 23 21 H 0.000000 22 H 5.657125 0.000000 23 H 5.210077 2.665077 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.213389 0.931775 -0.193561 2 6 0 -1.805573 -0.253840 0.561088 3 6 0 -0.995191 -1.535888 0.273019 4 8 0 0.371655 -1.331011 0.523006 5 6 0 0.969273 -0.274380 -0.237588 6 6 0 0.280783 1.056752 0.085958 7 6 0 2.430751 -0.228936 0.202800 8 8 0 3.270977 -0.459170 -0.827748 9 8 0 -1.817442 2.161712 0.190849 10 8 0 0.867959 2.064075 -0.718266 11 8 0 -3.156782 -0.396550 0.091971 12 8 0 2.798777 -0.008267 1.332294 13 8 0 -1.199859 -1.944956 -1.059800 14 1 0 -1.346620 0.761954 -1.272406 15 1 0 -1.785764 -0.040391 1.637135 16 1 0 -1.274128 -2.338719 0.971635 17 1 0 0.906611 -0.484490 -1.308715 18 1 0 0.431185 1.264853 1.155982 19 1 0 4.174433 -0.389395 -0.463916 20 1 0 -2.762843 2.085600 -0.016150 21 1 0 0.341470 2.867298 -0.570873 22 1 0 -3.657919 -0.911424 0.744123 23 1 0 -2.108641 -1.674849 -1.285545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2491046 0.6040235 0.4745164 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19864 -19.18956 -19.17033 -19.16337 -19.15736 Alpha occ. eigenvalues -- -19.15099 -19.13964 -10.32052 -10.29647 -10.25731 Alpha occ. eigenvalues -- -10.25225 -10.24860 -10.24503 -1.10785 -1.08401 Alpha occ. eigenvalues -- -1.05647 -1.04182 -1.01964 -1.01676 -1.00972 Alpha occ. eigenvalues -- -0.79444 -0.77790 -0.68286 -0.65541 -0.62058 Alpha occ. eigenvalues -- -0.57956 -0.55875 -0.53959 -0.53041 -0.52021 Alpha occ. eigenvalues -- -0.50318 -0.48936 -0.47714 -0.47151 -0.44414 Alpha occ. eigenvalues -- -0.44083 -0.42009 -0.41557 -0.39428 -0.38964 Alpha occ. eigenvalues -- -0.37067 -0.36113 -0.34974 -0.33786 -0.32622 Alpha occ. eigenvalues -- -0.31590 -0.30165 -0.28974 -0.27566 -0.27460 Alpha occ. eigenvalues -- -0.26401 Alpha virt. eigenvalues -- -0.00214 0.03601 0.07088 0.07899 0.09043 Alpha virt. eigenvalues -- 0.09917 0.11216 0.13898 0.15040 0.15946 Alpha virt. eigenvalues -- 0.16519 0.17252 0.18381 0.19697 0.21491 Alpha virt. eigenvalues -- 0.22446 0.22845 0.25337 0.26916 0.27243 Alpha virt. eigenvalues -- 0.29563 0.32228 0.36017 0.38528 0.52278 Alpha virt. eigenvalues -- 0.53488 0.54133 0.54939 0.55388 0.56846 Alpha virt. eigenvalues -- 0.57850 0.60818 0.61936 0.63376 0.64845 Alpha virt. eigenvalues -- 0.66732 0.68492 0.70333 0.73541 0.75687 Alpha virt. eigenvalues -- 0.75975 0.77457 0.78181 0.78607 0.80203 Alpha virt. eigenvalues -- 0.82112 0.83165 0.83924 0.84375 0.86053 Alpha virt. eigenvalues -- 0.87181 0.88751 0.89923 0.90468 0.93144 Alpha virt. eigenvalues -- 0.95090 0.96601 0.97550 0.98541 1.00107 Alpha virt. eigenvalues -- 1.02479 1.03680 1.05812 1.06143 1.08608 Alpha virt. eigenvalues -- 1.09635 1.10449 1.14013 1.14925 1.16724 Alpha virt. eigenvalues -- 1.19899 1.21210 1.24321 1.28105 1.31024 Alpha virt. eigenvalues -- 1.32178 1.36643 1.37879 1.39350 1.41287 Alpha virt. eigenvalues -- 1.43249 1.45500 1.50420 1.51163 1.54598 Alpha virt. eigenvalues -- 1.59005 1.61137 1.62612 1.66219 1.66575 Alpha virt. eigenvalues -- 1.66961 1.71871 1.73204 1.74311 1.75592 Alpha virt. eigenvalues -- 1.77184 1.78719 1.81022 1.82244 1.83385 Alpha virt. eigenvalues -- 1.84357 1.85725 1.86827 1.87856 1.90955 Alpha virt. eigenvalues -- 1.91280 1.92514 1.96266 1.99775 2.01425 Alpha virt. eigenvalues -- 2.02113 2.03613 2.06815 2.09410 2.11389 Alpha virt. eigenvalues -- 2.13371 2.15079 2.17291 2.18031 2.19715 Alpha virt. eigenvalues -- 2.22354 2.23596 2.31771 2.34628 2.37750 Alpha virt. eigenvalues -- 2.38893 2.42318 2.43293 2.47420 2.49101 Alpha virt. eigenvalues -- 2.50313 2.53142 2.53902 2.55599 2.59062 Alpha virt. eigenvalues -- 2.59755 2.63812 2.65723 2.72650 2.72923 Alpha virt. eigenvalues -- 2.75569 2.81399 2.85033 2.89253 2.91518 Alpha virt. eigenvalues -- 2.93135 2.96136 3.00775 3.02604 3.05727 Alpha virt. eigenvalues -- 3.12581 3.71539 3.79874 3.81783 3.88560 Alpha virt. eigenvalues -- 3.91625 4.08260 4.23786 4.32759 4.37497 Alpha virt. eigenvalues -- 4.44924 4.61537 4.63980 4.73103 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.107691 2 C 0.033579 3 C 0.355631 4 O -0.489469 5 C 0.079505 6 C 0.116520 7 C 0.582604 8 O -0.555300 9 O -0.651473 10 O -0.642806 11 O -0.645315 12 O -0.457921 13 O -0.629503 14 H 0.138187 15 H 0.150585 16 H 0.126272 17 H 0.180074 18 H 0.153474 19 H 0.411139 20 H 0.408039 21 H 0.412563 22 H 0.408839 23 H 0.407084 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.245879 2 C 0.184164 3 C 0.481903 4 O -0.489469 5 C 0.259579 6 C 0.269995 7 C 0.582604 8 O -0.144162 9 O -0.243434 10 O -0.230243 11 O -0.236476 12 O -0.457921 13 O -0.222419 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 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2368.9737 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9507 Y= 0.0506 Z= 0.2208 Tot= 3.9572 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H10O7\MILO\26-Sep-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\alpha_D_glucuronate_3491\\0,1\C,-1.09 32305724,-1.087485027,-0.014334831\C,0.165985835,-1.8686766566,0.34618 46121\C,1.4175375078,-1.1679050874,-0.2246818417\O,1.4572122374,0.1811 290784,0.1642507051\C,0.3205116212,0.955212612,-0.236780856\C,-0.95351 49116,0.3765617888,0.3898256271\C,0.5745720723,2.362889149,0.297843331 7\O,0.6282104629,3.2734216677,-0.6966771061\O,-2.2439315653,-1.5988431 646,0.6488378174\O,-2.0558157369,1.1396332648,-0.0672355344\O,0.011134 1406,-3.174212193,-0.2350210939\O,0.706324368,2.6376283121,1.467054853 5\O,1.4328555608,-1.2798854908,-1.6292659422\H,-1.2311176565,-1.129666 4482,-1.1050705243\H,0.247294817,-1.9340720659,1.4384036972\H,2.334733 2523,-1.5946542503,0.2078052669\H,0.2319741852,0.9780386057,-1.3262879 301\H,-0.8524371271,0.440495113,1.4837053358\H,0.7694813752,4.13876669 81,-0.2669154351\H,-2.3430985466,-2.5218958471,0.364998077\H,-2.850969 6565,0.6852860421,0.2573898941\H,0.6129836832,-3.7871181143,0.21626439 89\H,1.0020706195,-2.1297322035,-1.8341786288\\Version=IA64L-G03RevC.0 2\State=1-A\HF=-761.1824443\RMSD=6.677e-09\RMSF=4.075e-05\Dipole=-0.18 94364,-1.5452035,-0.017119\PG=C01 [X(C6H10O7)]\\@ ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 9 minutes 40.2 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 14:21:17 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-11448.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 13390. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 26-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------------------ alpha_D_glucuronate_3491 ------------------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-1.0932305724,-1.087485027,-0.014334831 C,0,0.165985835,-1.8686766566,0.3461846121 C,0,1.4175375078,-1.1679050874,-0.2246818417 O,0,1.4572122374,0.1811290784,0.1642507051 C,0,0.3205116212,0.955212612,-0.236780856 C,0,-0.9535149116,0.3765617888,0.3898256271 C,0,0.5745720723,2.362889149,0.2978433317 O,0,0.6282104629,3.2734216677,-0.6966771061 O,0,-2.2439315653,-1.5988431646,0.6488378174 O,0,-2.0558157369,1.1396332648,-0.0672355344 O,0,0.0111341406,-3.174212193,-0.2350210939 O,0,0.706324368,2.6376283121,1.4670548535 O,0,1.4328555608,-1.2798854908,-1.6292659422 H,0,-1.2311176565,-1.1296664482,-1.1050705243 H,0,0.247294817,-1.9340720659,1.4384036972 H,0,2.3347332523,-1.5946542503,0.2078052669 H,0,0.2319741852,0.9780386057,-1.3262879301 H,0,-0.8524371271,0.440495113,1.4837053358 H,0,0.7694813752,4.1387666981,-0.2669154351 H,0,-2.3430985466,-2.5218958471,0.364998077 H,0,-2.8509696565,0.6852860421,0.2573898941 H,0,0.6129836832,-3.7871181143,0.2162643989 H,0,1.0020706195,-2.1297322035,-1.8341786288 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525077 0.000000 3 C 2.520847 1.543811 0.000000 4 O 2.854126 2.429417 1.404541 0.000000 5 C 2.494146 2.887573 2.389820 1.432522 0.000000 6 C 1.525221 2.509239 2.895667 2.429132 1.533172 7 C 3.845010 4.251521 3.667442 2.357324 1.527064 8 O 4.737769 5.267104 4.535548 3.315225 2.383333 9 O 1.423165 2.443790 3.788812 4.135407 3.726109 10 O 2.426814 3.762612 4.172973 3.648792 2.389495 11 O 2.371235 1.437429 2.450173 3.675442 4.140998 12 O 4.394244 4.674944 4.224912 2.880194 2.425372 13 O 3.004352 2.419512 1.409124 2.313408 2.858669 14 H 1.100226 2.145734 2.791401 3.249074 2.740110 15 H 2.150388 1.097192 2.173093 2.749808 3.340594 16 H 3.472392 2.190366 1.100185 1.981249 3.279721 17 H 2.782764 3.302318 2.687782 2.087577 1.093337 18 H 2.153330 2.768287 3.264709 2.672585 2.144951 19 H 5.554026 6.068729 5.346263 4.040021 3.215198 20 H 1.939999 2.592789 4.040222 4.667869 4.421226 21 H 2.511215 3.953812 4.678340 4.338580 3.221080 22 H 3.201931 1.974108 2.775251 4.057390 4.772891 23 H 2.964523 2.349717 1.920470 3.088843 3.540210 6 7 8 9 10 6 C 0.000000 7 C 2.507789 0.000000 8 O 3.474786 1.349451 0.000000 9 O 2.373707 4.874678 5.813654 0.000000 10 O 1.416422 2.923795 3.486151 2.836794 0.000000 11 O 3.732154 5.591145 6.493527 2.889345 4.786407 12 O 3.004648 1.208262 2.256562 5.226967 3.496778 13 O 3.537699 4.209538 4.716967 4.337079 4.523808 14 H 2.140211 4.174521 4.796986 2.078969 2.628108 15 H 2.807221 4.457787 5.641069 2.634768 4.125401 16 H 3.838151 4.332254 5.237220 4.599859 5.179662 17 H 2.170761 2.161709 2.412923 4.083081 2.616354 18 H 1.100399 2.671745 3.869348 2.606177 2.083826 19 H 4.189775 1.873682 0.976460 6.545184 4.125164 20 H 3.214439 5.690205 6.598601 0.970786 3.698128 21 H 1.926962 3.814489 4.439976 2.395615 0.971639 22 H 4.451996 6.150668 7.119334 3.624587 5.610325 23 H 3.879693 4.991184 5.534235 4.121134 4.812640 11 12 13 14 15 11 O 0.000000 12 O 6.095723 0.000000 13 O 2.748397 5.045985 0.000000 14 H 2.545652 4.956009 2.719209 0.000000 15 H 2.096204 4.594777 3.353224 3.049923 0.000000 16 H 2.844330 4.706340 2.070578 3.828204 2.446830 17 H 4.298932 3.283597 2.575293 2.575266 4.015488 18 H 4.094617 2.693958 4.227631 3.051322 2.617257 19 H 7.352263 2.294354 5.626531 5.697481 6.329310 20 H 2.515542 6.093784 4.447191 2.309958 2.864939 21 H 4.830097 4.234297 5.076665 2.788238 4.225526 22 H 0.970327 6.546034 3.219377 3.494093 2.249696 23 H 2.151790 5.806319 0.974579 2.553206 3.364189 16 17 18 19 20 16 H 0.000000 17 H 3.659752 0.000000 18 H 3.990966 3.059569 0.000000 19 H 5.962171 3.376594 4.401421 0.000000 20 H 4.771436 4.662723 3.499905 7.379153 0.000000 21 H 5.664989 3.478259 2.357521 5.030814 3.248927 22 H 2.787721 5.023082 4.650439 7.942141 3.218902 23 H 2.496397 3.241796 4.588423 6.465639 4.022478 21 22 23 21 H 0.000000 22 H 5.657125 0.000000 23 H 5.210077 2.665077 0.000000 Framework group C1[X(C6H10O7)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.213389 0.931775 -0.193561 2 6 0 -1.805573 -0.253840 0.561088 3 6 0 -0.995191 -1.535888 0.273019 4 8 0 0.371655 -1.331011 0.523006 5 6 0 0.969273 -0.274380 -0.237588 6 6 0 0.280783 1.056752 0.085958 7 6 0 2.430751 -0.228936 0.202800 8 8 0 3.270977 -0.459170 -0.827748 9 8 0 -1.817442 2.161712 0.190849 10 8 0 0.867959 2.064075 -0.718266 11 8 0 -3.156782 -0.396550 0.091971 12 8 0 2.798777 -0.008267 1.332294 13 8 0 -1.199859 -1.944956 -1.059800 14 1 0 -1.346620 0.761954 -1.272406 15 1 0 -1.785764 -0.040391 1.637135 16 1 0 -1.274128 -2.338719 0.971635 17 1 0 0.906611 -0.484490 -1.308715 18 1 0 0.431185 1.264853 1.155982 19 1 0 4.174433 -0.389395 -0.463916 20 1 0 -2.762843 2.085600 -0.016150 21 1 0 0.341470 2.867298 -0.570873 22 1 0 -3.657919 -0.911424 0.744123 23 1 0 -2.108641 -1.674849 -1.285545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2491046 0.6040235 0.4745164 167 basis functions, 255 primitive gaussians, 167 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 921.4227205956 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RPBE+HF-PBE) = -756.262985968 A.U. after 12 cycles Convg = 0.4304D-08 -V/T = 2.0074 S**2 = 0.0000 NROrb= 167 NOA= 51 NOB= 51 NVA= 116 NVB= 116 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 C Isotropic = 139.1245 Anisotropy = 23.9748 XX= 145.1046 YX= -10.4163 ZX= -8.1225 XY= -4.0861 YY= 143.7132 ZY= 7.3148 XZ= -7.2814 YZ= 4.0204 ZZ= 128.5558 Eigenvalues: 125.0763 137.1896 155.1077 2 C Isotropic = 137.7107 Anisotropy = 26.0068 XX= 151.3875 YX= 6.8530 ZX= 6.0828 XY= -0.5421 YY= 139.3403 ZY= 1.5193 XZ= 12.1541 YZ= 5.4798 ZZ= 122.4042 Eigenvalues: 119.4554 138.6280 155.0485 3 C Isotropic = 121.6312 Anisotropy = 28.0729 XX= 136.6904 YX= 9.0366 ZX= 6.1948 XY= 7.8387 YY= 108.2546 ZY= 15.1821 XZ= -3.3985 YZ= 10.0284 ZZ= 119.9485 Eigenvalues: 99.0972 125.4499 140.3464 4 O Isotropic = 286.9942 Anisotropy = 48.3753 XX= 298.3904 YX= -8.7911 ZX= 30.3200 XY= 9.6229 YY= 263.3884 ZY= -10.9728 XZ= 5.9226 YZ= -20.7212 ZZ= 299.2038 Eigenvalues: 256.1138 285.6243 319.2444 5 C Isotropic = 140.7753 Anisotropy = 29.5764 XX= 141.3743 YX= 6.6294 ZX= -8.5510 XY= 4.7353 YY= 153.0889 ZY= -11.0506 XZ= -12.8065 YZ= -7.2913 ZZ= 127.8627 Eigenvalues: 121.0067 140.8263 160.4929 6 C Isotropic = 139.7795 Anisotropy = 32.2095 XX= 135.1245 YX= 1.2519 ZX= -5.1270 XY= 10.4836 YY= 150.3352 ZY= -15.6657 XZ= -10.0615 YZ= -12.0094 ZZ= 133.8788 Eigenvalues: 124.3827 133.7033 161.2525 7 C Isotropic = 51.6370 Anisotropy = 86.7354 XX= -21.8644 YX= 10.4985 ZX= 32.9620 XY= 13.2163 YY= 107.7417 ZY= -5.6301 XZ= 52.4060 YZ= -10.3760 ZZ= 69.0337 Eigenvalues: -40.0866 85.5369 109.4606 8 O Isotropic = 149.2147 Anisotropy = 174.9645 XX= 126.2885 YX= -15.0736 ZX= -65.9943 XY= -33.9016 YY= 183.9366 ZY= -3.0332 XZ= -197.5158 YZ= -7.6935 ZZ= 137.4191 Eigenvalues: -2.4812 184.2677 265.8578 9 O Isotropic = 321.2174 Anisotropy = 33.3386 XX= 343.3975 YX= -8.3221 ZX= 3.5108 XY= 6.0241 YY= 299.0127 ZY= 4.8735 XZ= -3.1176 YZ= 41.4189 ZZ= 321.2419 Eigenvalues: 284.4312 335.7778 343.4431 10 O Isotropic = 319.4140 Anisotropy = 35.1853 XX= 314.7408 YX= -29.5000 ZX= 12.4611 XY= -13.8938 YY= 326.1220 ZY= -0.9654 XZ= -13.2466 YZ= 1.5469 ZZ= 317.3791 Eigenvalues: 297.9997 317.3714 342.8708 11 O Isotropic = 320.3082 Anisotropy = 61.9639 XX= 322.7134 YX= 21.2717 ZX= -14.2789 XY= 41.5444 YY= 308.6146 ZY= -3.2306 XZ= -20.0759 YZ= -21.0180 ZZ= 329.5965 Eigenvalues: 283.4337 315.8734 361.6174 12 O Isotropic = -57.5193 Anisotropy = 562.0820 XX= -206.6774 YX= 26.0609 ZX= -15.6108 XY= 16.1826 YY= 290.5222 ZY= -120.4270 XZ= 7.4599 YZ= -122.6729 ZZ= -256.4028 Eigenvalues: -282.2017 -207.5582 317.2020 13 O Isotropic = 303.5962 Anisotropy = 46.2755 XX= 332.4005 YX= -16.2026 ZX= -4.4377 XY= -0.2628 YY= 277.9881 ZY= -13.7597 XZ= -6.8439 YZ= 9.9118 ZZ= 300.4000 Eigenvalues: 276.4523 299.8898 334.4465 14 H Isotropic = 28.3223 Anisotropy = 4.5222 XX= 25.8356 YX= -0.6834 ZX= -0.6013 XY= -1.0171 YY= 29.5956 ZY= 2.2726 XZ= 0.0291 YZ= 1.0310 ZZ= 29.5358 Eigenvalues: 25.6508 27.9791 31.3371 15 H Isotropic = 28.8310 Anisotropy = 4.6191 XX= 29.5695 YX= 0.5027 ZX= 0.3416 XY= 1.0627 YY= 25.0309 ZY= -0.0233 XZ= -0.2472 YZ= 0.6604 ZZ= 31.8925 Eigenvalues: 24.8863 29.6963 31.9103 16 H Isotropic = 26.9881 Anisotropy = 9.4819 XX= 25.2790 YX= 2.7944 ZX= -1.3394 XY= 2.4796 YY= 28.1232 ZY= -3.9284 XZ= -0.6455 YZ= -5.2788 ZZ= 27.5620 Eigenvalues: 22.6307 25.0241 33.3094 17 H Isotropic = 27.5042 Anisotropy = 6.4363 XX= 28.8675 YX= 1.5751 ZX= -2.8894 XY= 0.9737 YY= 24.5803 ZY= 0.6613 XZ= -2.7633 YZ= 1.5879 ZZ= 29.0647 Eigenvalues: 23.4906 27.2269 31.7950 18 H Isotropic = 27.9776 Anisotropy = 4.3744 XX= 27.3583 YX= 1.5275 ZX= 0.6286 XY= 0.1064 YY= 26.2627 ZY= -0.1598 XZ= 2.1993 YZ= 0.0494 ZZ= 30.3119 Eigenvalues: 25.6963 27.3427 30.8939 19 H Isotropic = 26.4156 Anisotropy = 13.9378 XX= 35.5205 YX= -0.5081 ZX= 0.1768 XY= -0.5086 YY= 24.4513 ZY= -1.1105 XZ= -3.5437 YZ= -0.9532 ZZ= 19.2749 Eigenvalues: 18.8928 24.6465 35.7075 20 H Isotropic = 31.1378 Anisotropy = 19.4759 XX= 42.9936 YX= -2.7939 ZX= 3.8392 XY= -2.7387 YY= 29.3027 ZY= 0.8925 XZ= 3.7684 YZ= -0.3289 ZZ= 21.1172 Eigenvalues: 20.4111 28.8806 44.1218 21 H Isotropic = 31.0185 Anisotropy = 19.3083 XX= 29.7161 YX= -5.0985 ZX= -3.8558 XY= -5.1045 YY= 42.0450 ZY= -1.1549 XZ= -2.8067 YZ= -0.3258 ZZ= 21.2943 Eigenvalues: 19.8580 29.3067 43.8907 22 H Isotropic = 31.9724 Anisotropy = 21.7614 XX= 36.9955 YX= 6.8171 ZX= -6.8905 XY= 7.0949 YY= 27.9188 ZY= -6.3982 XZ= -7.7494 YZ= -5.8673 ZZ= 31.0028 Eigenvalues: 22.9790 26.4581 46.4800 23 H Isotropic = 29.9915 Anisotropy = 16.6744 XX= 38.7473 YX= -3.6103 ZX= 6.2919 XY= -3.9757 YY= 24.7494 ZY= 5.0501 XZ= 4.6846 YZ= 3.8271 ZZ= 26.4779 Eigenvalues: 18.9767 29.8900 41.1078 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16196 -19.15179 -19.14049 -19.12271 -19.11661 Alpha occ. eigenvalues -- -19.10860 -19.10779 -10.30757 -10.28505 -10.24585 Alpha occ. eigenvalues -- -10.24064 -10.23772 -10.23345 -1.14685 -1.11881 Alpha occ. eigenvalues -- -1.08615 -1.06939 -1.05464 -1.04409 -1.03831 Alpha occ. eigenvalues -- -0.82198 -0.80460 -0.70472 -0.67488 -0.63686 Alpha occ. eigenvalues -- -0.59384 -0.57146 -0.55582 -0.54406 -0.53285 Alpha occ. eigenvalues -- -0.51836 -0.49687 -0.48628 -0.47673 -0.45367 Alpha occ. eigenvalues -- -0.45206 -0.42834 -0.42549 -0.39156 -0.38696 Alpha occ. eigenvalues -- -0.36528 -0.35587 -0.34611 -0.33493 -0.32497 Alpha occ. eigenvalues -- -0.31497 -0.29879 -0.28772 -0.27614 -0.27112 Alpha occ. eigenvalues -- -0.26116 Alpha virt. eigenvalues -- 0.01362 0.07295 0.10410 0.12077 0.12611 Alpha virt. eigenvalues -- 0.13194 0.15336 0.17542 0.18593 0.19195 Alpha virt. eigenvalues -- 0.19554 0.20597 0.21003 0.22785 0.24856 Alpha virt. eigenvalues -- 0.25415 0.26298 0.28339 0.29794 0.30541 Alpha virt. eigenvalues -- 0.32743 0.35956 0.39391 0.45739 0.68218 Alpha virt. eigenvalues -- 0.71417 0.72151 0.73590 0.74316 0.75936 Alpha virt. eigenvalues -- 0.77071 0.77774 0.78985 0.81442 0.82813 Alpha virt. eigenvalues -- 0.83893 0.85909 0.91479 0.93254 0.95879 Alpha virt. eigenvalues -- 0.98109 0.98575 0.99202 1.02150 1.03225 Alpha virt. eigenvalues -- 1.04671 1.05765 1.08967 1.12022 1.12848 Alpha virt. eigenvalues -- 1.23982 1.28812 1.37889 1.44005 1.47755 Alpha virt. eigenvalues -- 1.51210 1.52961 1.56676 1.58354 1.59435 Alpha virt. eigenvalues -- 1.59729 1.61914 1.62062 1.62705 1.66559 Alpha virt. eigenvalues -- 1.67170 1.67884 1.69280 1.70793 1.72724 Alpha virt. eigenvalues -- 1.74414 1.76279 1.79007 1.83145 1.93585 Alpha virt. eigenvalues -- 1.97350 2.00922 2.04682 2.07524 2.09012 Alpha virt. eigenvalues -- 2.11250 2.12309 2.13372 2.14906 2.15609 Alpha virt. eigenvalues -- 2.17709 2.21225 2.23321 2.25593 2.28917 Alpha virt. eigenvalues -- 2.30199 2.38871 2.39711 2.42390 2.47074 Alpha virt. eigenvalues -- 2.51918 2.53082 2.58114 2.62088 2.65806 Alpha virt. eigenvalues -- 2.67480 2.68635 2.70001 2.77936 2.79005 Alpha virt. eigenvalues -- 2.81205 2.82157 2.83050 2.88025 3.15371 Alpha virt. eigenvalues -- 3.21598 3.23733 3.29811 3.39874 3.51709 Alpha virt. eigenvalues -- 3.60970 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.065907 2 C -0.040977 3 C 0.360863 4 O -0.522149 5 C -0.004188 6 C 0.084880 7 C 0.688087 8 O -0.463272 9 O -0.487750 10 O -0.484288 11 O -0.480341 12 O -0.489612 13 O -0.482882 14 H 0.169141 15 H 0.179830 16 H 0.158843 17 H 0.213045 18 H 0.180935 19 H 0.283782 20 H 0.267852 21 H 0.270637 22 H 0.271800 23 H 0.259859 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.235048 2 C 0.138853 3 C 0.519706 4 O -0.522149 5 C 0.208857 6 C 0.265815 7 C 0.688087 8 O -0.179490 9 O -0.219899 10 O -0.213651 11 O -0.208541 12 O -0.489612 13 O -0.223022 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 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2367.9490 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1529 Y= 0.2214 Z= 0.3725 Tot= 4.1754 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H10O7\MILO\26-Sep-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\alpha_D_glucuronate_34 91\\0,1\C,0,-1.0932305724,-1.087485027,-0.014334831\C,0,0.165985835,-1 .8686766566,0.3461846121\C,0,1.4175375078,-1.1679050874,-0.2246818417\ O,0,1.4572122374,0.1811290784,0.1642507051\C,0,0.3205116212,0.95521261 2,-0.236780856\C,0,-0.9535149116,0.3765617888,0.3898256271\C,0,0.57457 20723,2.362889149,0.2978433317\O,0,0.6282104629,3.2734216677,-0.696677 1061\O,0,-2.2439315653,-1.5988431646,0.6488378174\O,0,-2.0558157369,1. 1396332648,-0.0672355344\O,0,0.0111341406,-3.174212193,-0.2350210939\O ,0,0.706324368,2.6376283121,1.4670548535\O,0,1.4328555608,-1.279885490 8,-1.6292659422\H,0,-1.2311176565,-1.1296664482,-1.1050705243\H,0,0.24 7294817,-1.9340720659,1.4384036972\H,0,2.3347332523,-1.5946542503,0.20 78052669\H,0,0.2319741852,0.9780386057,-1.3262879301\H,0,-0.8524371271 ,0.440495113,1.4837053358\H,0,0.7694813752,4.1387666981,-0.2669154351\ H,0,-2.3430985466,-2.5218958471,0.364998077\H,0,-2.8509696565,0.685286 0421,0.2573898941\H,0,0.6129836832,-3.7871181143,0.2162643989\H,0,1.00 20706195,-2.1297322035,-1.8341786288\\Version=IA64L-G03RevC.02\State=1 -A\HF=-756.262986\RMSD=4.304e-09\Dipole=-0.247928,-1.6230633,0.0530403 \PG=C01 [X(C6H10O7)]\\@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 1 minutes 20.9 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 14:22:40 2006.