Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-861.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 862. 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 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------------- gluconic_acid_153991 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.9793 -1.6834 0.1921 C 1.5267 -1.621 0.1206 C 0.8905 -0.1963 0.0997 C -0.6681 -0.1347 0.1412 C -1.2598 1.3058 0.207 C -2.8084 1.3728 0.213 O 3.5479 -2.7634 0.2507 O 3.6966 -0.6871 0.1996 O 1.1099 -2.3613 -1.027 O 1.3757 0.537 -1.0265 O -1.2129 -0.8248 -0.9845 O -0.769 1.9759 1.3685 O -3.2747 2.719 0.2183 H 1.1379 -2.1441 0.9988 H 1.2581 0.326 0.9879 H -1.0076 -0.6784 1.0274 H -0.9089 1.8686 -0.662 H -3.2105 0.8647 1.0915 H -3.2156 0.8939 -0.6793 H 4.5727 -0.7563 0.2436 H 1.4042 -3.2837 -0.8717 H 1.0491 0.0552 -1.8146 H -0.887 -0.3432 -1.773 H -1.0728 2.9045 1.2873 H -4.2531 2.6545 0.1915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4557 estimate D2E/DX2 ! ! R2 R(1,7) 1.2219 estimate D2E/DX2 ! ! R3 R(1,8) 1.2277 estimate D2E/DX2 ! ! R4 R(2,3) 1.5604 estimate D2E/DX2 ! ! R5 R(2,9) 1.4278 estimate D2E/DX2 ! ! R6 R(2,14) 1.0936 estimate D2E/DX2 ! ! R7 R(3,4) 1.5604 estimate D2E/DX2 ! ! R8 R(3,10) 1.4288 estimate D2E/DX2 ! ! R9 R(3,15) 1.094 estimate D2E/DX2 ! ! R10 R(4,5) 1.5587 estimate D2E/DX2 ! ! R11 R(4,11) 1.4284 estimate D2E/DX2 ! ! R12 R(4,16) 1.0937 estimate D2E/DX2 ! ! R13 R(5,6) 1.5501 estimate D2E/DX2 ! ! R14 R(5,12) 1.4279 estimate D2E/DX2 ! ! R15 R(5,17) 1.0932 estimate D2E/DX2 ! ! R16 R(6,13) 1.4247 estimate D2E/DX2 ! ! R17 R(6,18) 1.0916 estimate D2E/DX2 ! ! R18 R(6,19) 1.0915 estimate D2E/DX2 ! ! R19 R(8,20) 0.8799 estimate D2E/DX2 ! ! R20 R(9,21) 0.9806 estimate D2E/DX2 ! ! R21 R(10,22) 0.9797 estimate D2E/DX2 ! ! R22 R(11,23) 0.9797 estimate D2E/DX2 ! ! R23 R(12,24) 0.9804 estimate D2E/DX2 ! ! R24 R(13,25) 0.9809 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.3033 estimate D2E/DX2 ! ! A2 A(2,1,8) 123.2672 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.4294 estimate D2E/DX2 ! ! A4 A(1,2,3) 116.528 estimate D2E/DX2 ! ! A5 A(1,2,9) 107.9712 estimate D2E/DX2 ! ! A6 A(1,2,14) 107.1462 estimate D2E/DX2 ! ! A7 A(3,2,9) 110.0961 estimate D2E/DX2 ! ! A8 A(3,2,14) 107.6089 estimate D2E/DX2 ! ! A9 A(9,2,14) 107.0755 estimate D2E/DX2 ! ! A10 A(2,3,4) 116.2911 estimate D2E/DX2 ! ! A11 A(2,3,10) 109.9189 estimate D2E/DX2 ! ! A12 A(2,3,15) 106.7398 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.8709 estimate D2E/DX2 ! ! A14 A(4,3,15) 107.1692 estimate D2E/DX2 ! ! A15 A(10,3,15) 106.3083 estimate D2E/DX2 ! ! A16 A(3,4,5) 114.6323 estimate D2E/DX2 ! ! A17 A(3,4,11) 109.9346 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.1787 estimate D2E/DX2 ! ! A19 A(5,4,11) 109.5716 estimate D2E/DX2 ! ! A20 A(5,4,16) 107.9013 estimate D2E/DX2 ! ! A21 A(11,4,16) 106.2603 estimate D2E/DX2 ! ! A22 A(4,5,6) 114.7948 estimate D2E/DX2 ! ! A23 A(4,5,12) 109.7281 estimate D2E/DX2 ! ! A24 A(4,5,17) 108.6861 estimate D2E/DX2 ! ! A25 A(6,5,12) 108.6603 estimate D2E/DX2 ! ! A26 A(6,5,17) 107.5485 estimate D2E/DX2 ! ! A27 A(12,5,17) 107.1383 estimate D2E/DX2 ! ! A28 A(5,6,13) 111.5831 estimate D2E/DX2 ! ! A29 A(5,6,18) 110.5487 estimate D2E/DX2 ! ! A30 A(5,6,19) 110.5232 estimate D2E/DX2 ! ! A31 A(13,6,18) 108.437 estimate D2E/DX2 ! ! A32 A(13,6,19) 107.1889 estimate D2E/DX2 ! ! A33 A(18,6,19) 108.437 estimate D2E/DX2 ! ! A34 A(1,8,20) 121.2127 estimate D2E/DX2 ! ! A35 A(2,9,21) 105.8314 estimate D2E/DX2 ! ! A36 A(3,10,22) 105.5718 estimate D2E/DX2 ! ! A37 A(4,11,23) 105.6586 estimate D2E/DX2 ! ! A38 A(5,12,24) 105.7004 estimate D2E/DX2 ! ! A39 A(6,13,25) 105.3215 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 177.9123 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -57.6407 estimate D2E/DX2 ! ! D3 D(7,1,2,14) 57.3913 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -1.9773 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 122.4697 estimate D2E/DX2 ! ! D6 D(8,1,2,14) -122.4983 estimate D2E/DX2 ! ! D7 D(2,1,8,20) 179.9983 estimate D2E/DX2 ! ! D8 D(7,1,8,20) 0.1047 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -175.1569 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 59.2328 estimate D2E/DX2 ! ! D11 D(1,2,3,15) -55.6574 estimate D2E/DX2 ! ! D12 D(9,2,3,4) 61.487 estimate D2E/DX2 ! ! D13 D(9,2,3,10) -64.1233 estimate D2E/DX2 ! ! D14 D(9,2,3,15) -179.0135 estimate D2E/DX2 ! ! D15 D(14,2,3,4) -54.8828 estimate D2E/DX2 ! ! D16 D(14,2,3,10) 179.507 estimate D2E/DX2 ! ! D17 D(14,2,3,15) 64.6168 estimate D2E/DX2 ! ! D18 D(1,2,9,21) 61.8487 estimate D2E/DX2 ! ! D19 D(3,2,9,21) -169.9331 estimate D2E/DX2 ! ! D20 D(14,2,9,21) -53.2298 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 176.4272 estimate D2E/DX2 ! ! D22 D(2,3,4,11) -59.6343 estimate D2E/DX2 ! ! D23 D(2,3,4,16) 55.9976 estimate D2E/DX2 ! ! D24 D(10,3,4,5) -57.9384 estimate D2E/DX2 ! ! D25 D(10,3,4,11) 66.0002 estimate D2E/DX2 ! ! D26 D(10,3,4,16) -178.3679 estimate D2E/DX2 ! ! D27 D(15,3,4,5) 57.1601 estimate D2E/DX2 ! ! D28 D(15,3,4,11) -178.9014 estimate D2E/DX2 ! ! D29 D(15,3,4,16) -63.2694 estimate D2E/DX2 ! ! D30 D(2,3,10,22) 64.2292 estimate D2E/DX2 ! ! D31 D(4,3,10,22) -64.9619 estimate D2E/DX2 ! ! D32 D(15,3,10,22) 179.3936 estimate D2E/DX2 ! ! D33 D(3,4,5,6) 178.5583 estimate D2E/DX2 ! ! D34 D(3,4,5,12) -58.7525 estimate D2E/DX2 ! ! D35 D(3,4,5,17) 58.1041 estimate D2E/DX2 ! ! D36 D(11,4,5,6) 54.4268 estimate D2E/DX2 ! ! D37 D(11,4,5,12) 177.116 estimate D2E/DX2 ! ! D38 D(11,4,5,17) -66.0274 estimate D2E/DX2 ! ! D39 D(16,4,5,6) -60.8588 estimate D2E/DX2 ! ! D40 D(16,4,5,12) 61.8304 estimate D2E/DX2 ! ! D41 D(16,4,5,17) 178.687 estimate D2E/DX2 ! ! D42 D(3,4,11,23) -61.9051 estimate D2E/DX2 ! ! D43 D(5,4,11,23) 64.9281 estimate D2E/DX2 ! ! D44 D(16,4,11,23) -178.7435 estimate D2E/DX2 ! ! D45 D(4,5,6,13) -177.5787 estimate D2E/DX2 ! ! D46 D(4,5,6,18) 61.6571 estimate D2E/DX2 ! ! D47 D(4,5,6,19) -58.4069 estimate D2E/DX2 ! ! D48 D(12,5,6,13) 59.1591 estimate D2E/DX2 ! ! D49 D(12,5,6,18) -61.6051 estimate D2E/DX2 ! ! D50 D(12,5,6,19) 178.3309 estimate D2E/DX2 ! ! D51 D(17,5,6,13) -56.4992 estimate D2E/DX2 ! ! D52 D(17,5,6,18) -177.2634 estimate D2E/DX2 ! ! D53 D(17,5,6,19) 62.6726 estimate D2E/DX2 ! ! D54 D(4,5,12,24) 172.3603 estimate D2E/DX2 ! ! D55 D(6,5,12,24) -61.3874 estimate D2E/DX2 ! ! D56 D(17,5,12,24) 54.536 estimate D2E/DX2 ! ! D57 D(5,6,13,25) 178.164 estimate D2E/DX2 ! ! D58 D(18,6,13,25) -59.846 estimate D2E/DX2 ! ! D59 D(19,6,13,25) 57.0316 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 132 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455697 0.000000 3 C 2.565753 1.560435 0.000000 4 C 3.962902 2.650785 1.560369 0.000000 5 C 5.187052 4.042055 2.625187 1.558679 0.000000 6 C 6.545095 5.269200 4.019549 2.618892 1.550060 7 O 1.221941 2.325350 3.697915 4.969578 6.298752 8 O 1.227676 2.363657 2.850449 4.399905 5.342060 9 O 2.332469 1.427849 2.450472 3.079565 4.537164 10 O 2.997782 2.448592 1.428802 2.447820 3.009724 11 O 4.438031 3.059508 2.448427 1.428372 2.441583 12 O 5.368812 4.445805 3.013677 2.443579 1.427936 13 O 7.648158 6.472912 5.085463 3.865736 2.461114 14 H 2.062465 1.093634 2.159517 2.834573 4.275245 15 H 2.762882 2.148293 1.093996 2.153925 2.812407 16 H 4.195608 2.851922 2.166987 1.093719 2.161877 17 H 5.335194 4.326883 2.842858 2.171710 1.093177 18 H 6.753914 5.437133 4.350585 2.892346 2.186810 19 H 6.765988 5.427151 4.319194 2.867228 2.186400 20 H 1.844204 3.168746 3.727319 5.278528 6.186409 21 H 2.484667 1.940164 3.277124 3.903408 5.415164 22 H 3.282567 2.604371 1.937253 2.609596 3.313893 23 H 4.539386 3.323318 2.586134 1.937924 2.603571 24 H 6.218344 5.347779 3.857448 3.273234 1.938520 25 H 8.433563 7.189646 5.881506 4.542509 3.283150 6 7 8 9 10 6 C 0.000000 7 O 7.583675 0.000000 8 O 6.823371 2.082245 0.000000 9 O 5.552853 2.781734 3.316400 0.000000 10 O 4.443154 4.152389 2.896259 2.910463 0.000000 11 O 2.968008 5.286691 5.052152 2.785326 2.925254 12 O 2.420343 6.507386 5.329116 5.299056 3.522243 13 O 1.424682 8.752464 7.758923 6.825316 5.285534 14 H 5.344095 2.598324 3.050986 2.037603 3.368484 15 H 4.269975 3.915487 2.755734 3.362048 2.028832 16 H 2.848429 5.069819 4.776487 3.396545 3.372806 17 H 2.149312 6.492420 5.337095 4.701152 2.669347 18 H 1.091610 7.716607 7.135236 5.793183 5.062266 19 H 1.091493 7.745042 7.144966 5.424682 4.618221 20 H 7.682099 2.253601 0.879929 4.022615 3.675131 21 H 6.372250 2.475064 3.625619 0.980588 3.823941 22 H 4.552751 4.295809 3.408411 2.542338 0.979745 23 H 3.252788 5.442524 5.001880 2.935448 2.540044 24 H 2.551966 7.385831 6.068761 6.152139 4.117509 25 H 1.931418 9.498039 8.623461 7.443437 6.136018 11 12 13 14 15 11 O 0.000000 12 O 3.684776 0.000000 13 O 4.272735 2.855467 0.000000 14 H 3.346684 4.554925 6.612863 0.000000 15 H 3.364602 2.641242 5.183147 2.473047 0.000000 16 H 2.027640 2.686743 4.163738 2.598512 2.478664 17 H 2.729620 2.038140 2.663666 4.800980 3.130124 18 H 3.339849 2.696742 2.050617 5.288672 4.502146 19 H 2.656668 3.368985 2.034740 5.567623 4.807916 20 H 5.914904 6.104431 8.582543 3.780763 3.565379 21 H 3.592788 6.115937 7.688473 2.206439 4.063175 22 H 2.565173 4.138442 5.470261 3.572118 2.823299 23 H 0.979735 3.906555 4.363881 3.876382 3.559754 24 H 4.369025 0.980401 2.454696 5.518948 3.488753 25 H 4.767737 3.739623 0.980890 7.262312 6.035685 16 17 18 19 20 16 H 0.000000 17 H 3.057944 0.000000 18 H 2.690360 3.062669 0.000000 19 H 3.203157 2.504237 1.771048 0.000000 20 H 5.635615 6.144766 7.995297 8.014519 0.000000 21 H 4.026282 5.651602 6.508366 6.231526 4.203693 22 H 3.584013 2.907004 5.219665 4.492214 4.160586 23 H 2.822967 2.475249 3.881113 2.854641 5.834865 24 H 3.592906 2.213532 2.961230 3.535763 6.808997 25 H 4.726544 3.539742 2.258406 2.221353 9.462083 21 22 23 24 25 21 H 0.000000 22 H 3.487608 0.000000 23 H 3.835164 1.977103 0.000000 24 H 7.006471 4.716222 4.466264 0.000000 25 H 8.270288 6.236515 4.916919 3.373068 0.000000 Framework group C1[X(C6H12O7)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.038744 -0.373336 -0.236675 2 6 0 1.811756 0.377263 -0.460628 3 6 0 0.483934 -0.307036 -0.009431 4 6 0 -0.836040 0.448924 -0.357199 5 6 0 -2.140915 -0.309235 0.032639 6 6 0 -3.453766 0.453572 -0.279189 7 8 0 4.114018 0.080763 -0.598226 8 8 0 3.065582 -1.472624 0.309252 9 8 0 1.950011 1.647686 0.176290 10 8 0 0.530498 -0.583655 1.391565 11 8 0 -0.832717 1.740523 0.252725 12 8 0 -2.179342 -1.574156 -0.628800 13 8 0 -4.598807 -0.275179 0.153848 14 1 0 1.739309 0.563301 -1.535884 15 1 0 0.442617 -1.277392 -0.512946 16 1 0 -0.856703 0.620312 -1.437208 17 1 0 -2.122608 -0.508148 1.107410 18 1 0 -3.545656 0.635639 -1.351578 19 1 0 -3.469352 1.415269 0.236806 20 1 0 3.823404 -1.902947 0.430926 21 1 0 2.705128 2.088639 -0.267456 22 1 0 0.577185 0.290819 1.830902 23 1 0 -0.793499 1.577065 1.217932 24 1 0 -2.949842 -2.047984 -0.250644 25 1 0 -5.366200 0.297635 -0.058609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8810324 0.3533717 0.3222176 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 896.7918400203 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -762.321764735 A.U. after 14 cycles Convg = 0.4969D-08 -V/T = 2.0079 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20099 -19.15751 -19.15627 -19.15599 -19.15167 Alpha occ. eigenvalues -- -19.14306 -19.11656 -10.31430 -10.25534 -10.24841 Alpha occ. eigenvalues -- -10.24815 -10.24080 -10.23048 -1.16826 -1.04817 Alpha occ. eigenvalues -- -1.03211 -1.02658 -1.01534 -1.00652 -0.99990 Alpha occ. eigenvalues -- -0.78585 -0.75549 -0.71476 -0.67355 -0.62387 Alpha occ. eigenvalues -- -0.59641 -0.55505 -0.52718 -0.52613 -0.50664 Alpha occ. eigenvalues -- -0.50139 -0.48537 -0.46770 -0.45923 -0.45567 Alpha occ. eigenvalues -- -0.45197 -0.42749 -0.41659 -0.39768 -0.38565 Alpha occ. eigenvalues -- -0.36998 -0.36359 -0.34874 -0.33825 -0.32017 Alpha occ. eigenvalues -- -0.30910 -0.29738 -0.28579 -0.27524 -0.26842 Alpha occ. eigenvalues -- -0.26469 -0.25346 Alpha virt. eigenvalues -- 0.00509 0.03616 0.05485 0.08099 0.09429 Alpha virt. eigenvalues -- 0.09871 0.11534 0.12452 0.14666 0.15370 Alpha virt. eigenvalues -- 0.16246 0.17071 0.18264 0.18686 0.19052 Alpha virt. eigenvalues -- 0.21753 0.22277 0.23483 0.24578 0.26367 Alpha virt. eigenvalues -- 0.27884 0.30576 0.31439 0.36910 0.42747 Alpha virt. eigenvalues -- 0.51423 0.53031 0.55005 0.55572 0.56334 Alpha virt. eigenvalues -- 0.58458 0.59516 0.60095 0.61816 0.63171 Alpha virt. eigenvalues -- 0.64386 0.66406 0.69353 0.70884 0.71150 Alpha virt. eigenvalues -- 0.73481 0.76688 0.77265 0.78910 0.79599 Alpha virt. eigenvalues -- 0.80691 0.81049 0.82735 0.83216 0.84867 Alpha virt. eigenvalues -- 0.86023 0.87323 0.88382 0.90560 0.91119 Alpha virt. eigenvalues -- 0.92396 0.92882 0.94141 0.95618 0.97176 Alpha virt. eigenvalues -- 0.98416 0.99699 1.00195 1.02143 1.03113 Alpha virt. eigenvalues -- 1.04030 1.05209 1.07358 1.08237 1.12116 Alpha virt. eigenvalues -- 1.12835 1.13916 1.14870 1.18689 1.20771 Alpha virt. eigenvalues -- 1.22844 1.25970 1.27959 1.31501 1.31993 Alpha virt. eigenvalues -- 1.35464 1.39211 1.40015 1.41883 1.46722 Alpha virt. eigenvalues -- 1.48640 1.53372 1.55528 1.57647 1.59380 Alpha virt. eigenvalues -- 1.61202 1.62982 1.64956 1.66698 1.67668 Alpha virt. eigenvalues -- 1.70047 1.71377 1.73671 1.74176 1.75709 Alpha virt. eigenvalues -- 1.75874 1.79333 1.80473 1.82157 1.84975 Alpha virt. eigenvalues -- 1.85668 1.88185 1.90313 1.91508 1.92946 Alpha virt. eigenvalues -- 1.94694 1.96921 1.99808 2.00663 2.06713 Alpha virt. eigenvalues -- 2.07733 2.10366 2.11576 2.12161 2.15123 Alpha virt. eigenvalues -- 2.18021 2.18289 2.19080 2.22915 2.27226 Alpha virt. eigenvalues -- 2.30236 2.32105 2.33683 2.37869 2.38537 Alpha virt. eigenvalues -- 2.39280 2.41673 2.42759 2.44915 2.47894 Alpha virt. eigenvalues -- 2.49786 2.51276 2.58425 2.60573 2.62802 Alpha virt. eigenvalues -- 2.66046 2.67123 2.69535 2.72049 2.80798 Alpha virt. eigenvalues -- 2.85620 2.87084 2.88194 2.90874 2.92950 Alpha virt. eigenvalues -- 2.97118 3.00044 3.09143 3.20151 3.69341 Alpha virt. eigenvalues -- 3.74768 3.79328 3.80973 3.94463 3.99254 Alpha virt. eigenvalues -- 4.19389 4.25622 4.30784 4.39442 4.48761 Alpha virt. eigenvalues -- 4.57916 4.70942 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.547409 2 C 0.042070 3 C 0.095998 4 C 0.091774 5 C 0.107025 6 C -0.032847 7 O -0.518237 8 O -0.461717 9 O -0.622382 10 O -0.622133 11 O -0.602177 12 O -0.642071 13 O -0.639287 14 H 0.157553 15 H 0.172328 16 H 0.143862 17 H 0.125012 18 H 0.127301 19 H 0.130144 20 H 0.416022 21 H 0.409124 22 H 0.388332 23 H 0.375881 24 H 0.410550 25 H 0.400465 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.547409 2 C 0.199622 3 C 0.268326 4 C 0.235636 5 C 0.232038 6 C 0.224598 7 O -0.518237 8 O -0.045695 9 O -0.213258 10 O -0.233801 11 O -0.226297 12 O -0.231521 13 O -0.238821 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 24 H 0.000000 25 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3302.7593 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6623 Y= 0.1137 Z= 0.3525 Tot= 1.7031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.133355587 RMS 0.018818649 Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01311 Eigenvalues --- 0.01316 0.01322 0.01323 0.01352 0.01365 Eigenvalues --- 0.01972 0.03625 0.03840 0.03887 0.03971 Eigenvalues --- 0.04503 0.04626 0.04634 0.04655 0.04850 Eigenvalues --- 0.05316 0.05599 0.07632 0.07635 0.07766 Eigenvalues --- 0.08686 0.11653 0.13895 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17329 Eigenvalues --- 0.17420 0.17891 0.18812 0.19923 0.20055 Eigenvalues --- 0.20108 0.20235 0.22048 0.25000 0.25000 Eigenvalues --- 0.26783 0.26788 0.26926 0.27646 0.34355 Eigenvalues --- 0.34386 0.34396 0.34448 0.34627 0.34641 Eigenvalues --- 0.37508 0.41162 0.41224 0.41287 0.41300 Eigenvalues --- 0.41763 0.51212 0.51271 0.51307 0.51434 Eigenvalues --- 0.51436 0.76986 0.92061 0.945281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=3.247D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.997D-01. Angle between NR and scaled steps= 72.14 degrees. Angle between quadratic step and forces= 26.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06619955 RMS(Int)= 0.00147239 Iteration 2 RMS(Cart)= 0.00241449 RMS(Int)= 0.00019836 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00019834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75087 0.04247 0.00000 0.07390 0.07390 2.82477 R2 2.30913 0.02648 0.00000 0.02313 0.02313 2.33226 R3 2.31997 0.13336 0.00000 0.11904 0.11904 2.43901 R4 2.94879 -0.01214 0.00000 -0.02596 -0.02596 2.92283 R5 2.69824 0.00079 0.00000 0.00129 0.00129 2.69953 R6 2.06667 0.00533 0.00000 0.00980 0.00980 2.07647 R7 2.94867 -0.00579 0.00000 -0.01239 -0.01239 2.93628 R8 2.70004 0.00114 0.00000 0.00186 0.00186 2.70190 R9 2.06735 0.00051 0.00000 0.00094 0.00094 2.06829 R10 2.94548 -0.01767 0.00000 -0.03768 -0.03768 2.90780 R11 2.69923 0.00038 0.00000 0.00061 0.00061 2.69984 R12 2.06683 0.00210 0.00000 0.00387 0.00387 2.07070 R13 2.92919 -0.01760 0.00000 -0.03696 -0.03696 2.89223 R14 2.69841 0.00065 0.00000 0.00106 0.00106 2.69946 R15 2.06580 0.00597 0.00000 0.01096 0.01096 2.07677 R16 2.69226 0.00640 0.00000 0.01037 0.01037 2.70263 R17 2.06284 0.00618 0.00000 0.01133 0.01133 2.07417 R18 2.06262 0.00501 0.00000 0.00918 0.00918 2.07180 R19 1.66283 0.11737 0.00000 0.12106 0.12106 1.78389 R20 1.85304 -0.00838 0.00000 -0.01177 -0.01177 1.84127 R21 1.85145 -0.00725 0.00000 -0.01015 -0.01015 1.84130 R22 1.85143 -0.00842 0.00000 -0.01179 -0.01179 1.83964 R23 1.85269 -0.00939 0.00000 -0.01317 -0.01317 1.83952 R24 1.85361 -0.01246 0.00000 -0.01751 -0.01751 1.83611 A1 2.09969 -0.01623 0.00000 -0.03610 -0.03610 2.06359 A2 2.15142 -0.03343 0.00000 -0.07435 -0.07435 2.07707 A3 2.03208 0.04967 0.00000 0.11045 0.11045 2.14253 A4 2.03380 -0.00022 0.00000 -0.00304 -0.00307 2.03072 A5 1.88445 -0.00094 0.00000 -0.00431 -0.00434 1.88012 A6 1.87005 -0.00281 0.00000 -0.00960 -0.00958 1.86047 A7 1.92154 -0.00198 0.00000 -0.00544 -0.00549 1.91605 A8 1.87813 0.00145 0.00000 0.00533 0.00530 1.88343 A9 1.86882 0.00505 0.00000 0.01931 0.01931 1.88813 A10 2.02966 -0.00507 0.00000 -0.01230 -0.01231 2.01735 A11 1.91845 -0.00152 0.00000 -0.00307 -0.00302 1.91543 A12 1.86296 0.00278 0.00000 0.00605 0.00598 1.86894 A13 1.91761 0.00717 0.00000 0.01963 0.01965 1.93726 A14 1.87046 -0.00194 0.00000 -0.00743 -0.00744 1.86301 A15 1.85543 -0.00136 0.00000 -0.00294 -0.00291 1.85252 A16 2.00071 -0.01731 0.00000 -0.04314 -0.04307 1.95764 A17 1.91872 0.01671 0.00000 0.04529 0.04522 1.96394 A18 1.88807 0.00169 0.00000 0.00336 0.00315 1.89123 A19 1.91239 -0.00107 0.00000 -0.00321 -0.00268 1.90970 A20 1.88323 0.00552 0.00000 0.01034 0.01019 1.89342 A21 1.85459 -0.00499 0.00000 -0.01132 -0.01156 1.84303 A22 2.00355 -0.00648 0.00000 -0.01863 -0.01861 1.98493 A23 1.91512 -0.00497 0.00000 -0.01554 -0.01545 1.89967 A24 1.89693 0.00187 0.00000 0.00314 0.00319 1.90012 A25 1.89648 0.00679 0.00000 0.01681 0.01656 1.91304 A26 1.87708 0.00093 0.00000 0.00401 0.00387 1.88095 A27 1.86992 0.00255 0.00000 0.01268 0.01258 1.88249 A28 1.94749 -0.02714 0.00000 -0.06493 -0.06496 1.88253 A29 1.92944 0.00020 0.00000 -0.00565 -0.00549 1.92395 A30 1.92899 0.00119 0.00000 -0.00088 -0.00043 1.92856 A31 1.89258 0.01293 0.00000 0.03258 0.03175 1.92434 A32 1.87080 0.01521 0.00000 0.04194 0.04149 1.91229 A33 1.89258 -0.00118 0.00000 0.00038 -0.00022 1.89236 A34 2.11556 -0.03308 0.00000 -0.09198 -0.09198 2.02358 A35 1.84711 -0.00068 0.00000 -0.00188 -0.00188 1.84523 A36 1.84258 0.00363 0.00000 0.01008 0.01008 1.85266 A37 1.84409 0.00713 0.00000 0.01983 0.01983 1.86392 A38 1.84482 0.00075 0.00000 0.00208 0.00208 1.84690 A39 1.83821 0.00549 0.00000 0.01526 0.01526 1.85347 D1 3.10516 0.00240 0.00000 0.00985 0.00984 3.11500 D2 -1.00602 -0.00118 0.00000 -0.00324 -0.00323 -1.00925 D3 1.00167 0.00281 0.00000 0.01224 0.01222 1.01389 D4 -0.03451 0.00221 0.00000 0.00900 0.00901 -0.02550 D5 2.13750 -0.00137 0.00000 -0.00408 -0.00407 2.13343 D6 -2.13800 0.00262 0.00000 0.01139 0.01139 -2.12661 D7 3.14156 0.00009 0.00000 0.00045 0.00046 -3.14116 D8 0.00183 -0.00004 0.00000 -0.00023 -0.00025 0.00158 D9 -3.05707 0.00448 0.00000 0.01783 0.01786 -3.03921 D10 1.03381 0.00002 0.00000 0.00338 0.00339 1.03720 D11 -0.97140 0.00088 0.00000 0.00510 0.00510 -0.96630 D12 1.07315 0.00758 0.00000 0.03056 0.03057 1.10372 D13 -1.11916 0.00312 0.00000 0.01611 0.01610 -1.10306 D14 -3.12437 0.00398 0.00000 0.01783 0.01782 -3.10656 D15 -0.95789 0.00179 0.00000 0.00744 0.00745 -0.95044 D16 3.13299 -0.00267 0.00000 -0.00701 -0.00702 3.12597 D17 1.12778 -0.00181 0.00000 -0.00528 -0.00530 1.12247 D18 1.07946 -0.00220 0.00000 -0.00971 -0.00973 1.06973 D19 -2.96589 -0.00454 0.00000 -0.02050 -0.02049 -2.98639 D20 -0.92904 -0.00101 0.00000 -0.00615 -0.00613 -0.93516 D21 3.07924 -0.00245 0.00000 -0.01387 -0.01359 3.06564 D22 -1.04082 -0.00347 0.00000 -0.01423 -0.01446 -1.05527 D23 0.97734 0.00052 0.00000 -0.00147 -0.00138 0.97596 D24 -1.01122 -0.00238 0.00000 -0.01088 -0.01066 -1.02187 D25 1.15192 -0.00340 0.00000 -0.01124 -0.01152 1.14040 D26 -3.11311 0.00060 0.00000 0.00152 0.00155 -3.11155 D27 0.99763 -0.00138 0.00000 -0.00837 -0.00817 0.98946 D28 -3.12242 -0.00240 0.00000 -0.00872 -0.00903 -3.13145 D29 -1.10426 0.00160 0.00000 0.00404 0.00404 -1.10022 D30 1.12101 -0.00486 0.00000 -0.01890 -0.01887 1.10214 D31 -1.13380 -0.00253 0.00000 -0.01543 -0.01544 -1.14924 D32 3.13101 -0.00308 0.00000 -0.01489 -0.01491 3.11610 D33 3.11643 0.00382 0.00000 0.01348 0.01348 3.12991 D34 -1.02542 0.00421 0.00000 0.01007 0.01024 -1.01518 D35 1.01411 0.00555 0.00000 0.01839 0.01846 1.03257 D36 0.94993 -0.00467 0.00000 -0.01207 -0.01226 0.93767 D37 3.09126 -0.00428 0.00000 -0.01549 -0.01550 3.07576 D38 -1.15240 -0.00294 0.00000 -0.00717 -0.00728 -1.15967 D39 -1.06219 -0.00122 0.00000 -0.00263 -0.00269 -1.06488 D40 1.07914 -0.00082 0.00000 -0.00604 -0.00593 1.07322 D41 3.11868 0.00051 0.00000 0.00228 0.00229 3.12097 D42 -1.08045 0.00533 0.00000 0.01097 0.01087 -1.06958 D43 1.13321 -0.00568 0.00000 -0.01424 -0.01417 1.11904 D44 -3.11966 -0.00243 0.00000 -0.00983 -0.00979 -3.12945 D45 -3.09933 -0.00290 0.00000 -0.01053 -0.01049 -3.10983 D46 1.07612 -0.00120 0.00000 -0.00437 -0.00463 1.07149 D47 -1.01939 -0.00063 0.00000 -0.00060 -0.00053 -1.01992 D48 1.03252 0.00293 0.00000 0.00996 0.01013 1.04265 D49 -1.07521 0.00463 0.00000 0.01612 0.01599 -1.05922 D50 3.11246 0.00520 0.00000 0.01989 0.02009 3.13256 D51 -0.98610 -0.00403 0.00000 -0.01566 -0.01560 -1.00170 D52 -3.09383 -0.00233 0.00000 -0.00949 -0.00974 -3.10357 D53 1.09384 -0.00176 0.00000 -0.00573 -0.00563 1.08821 D54 3.00825 0.00386 0.00000 0.01420 0.01423 3.02248 D55 -1.07141 -0.00300 0.00000 -0.00827 -0.00840 -1.07981 D56 0.95183 0.00287 0.00000 0.01162 0.01172 0.96356 D57 3.10955 0.00153 0.00000 0.00639 0.00628 3.11583 D58 -1.04451 -0.00687 0.00000 -0.02027 -0.02121 -1.06572 D59 0.99539 0.00648 0.00000 0.01923 0.02028 1.01567 Item Value Threshold Converged? Maximum Force 0.133356 0.002500 NO RMS Force 0.018819 0.001667 NO Maximum Displacement 0.256885 0.010000 NO RMS Displacement 0.066580 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494801 0.000000 3 C 2.584418 1.546695 0.000000 4 C 3.974228 2.623421 1.553810 0.000000 5 C 5.144909 3.974177 2.566338 1.538740 0.000000 6 C 6.494993 5.191291 3.946902 2.570116 1.530502 7 O 1.234181 2.345889 3.709806 4.963686 6.251324 8 O 1.290669 2.402365 2.819161 4.364321 5.221835 9 O 2.361184 1.428531 2.434857 3.061194 4.486964 10 O 3.004188 2.435330 1.429785 2.459818 2.971915 11 O 4.512880 3.088742 2.481202 1.428696 2.422940 12 O 5.264565 4.334445 2.921499 2.414158 1.428495 13 O 7.536342 6.349934 4.958664 3.790770 2.393855 14 H 2.092890 1.098822 2.155253 2.808044 4.214030 15 H 2.775862 2.141198 1.094494 2.142911 2.736706 16 H 4.203274 2.826778 2.165083 1.095766 2.153510 17 H 5.294131 4.261690 2.787499 2.160849 1.098979 18 H 6.694503 5.351891 4.275157 2.837792 2.170063 19 H 6.735832 5.361681 4.257335 2.818454 2.172462 20 H 1.903405 3.247554 3.762598 5.307678 6.135708 21 H 2.497260 1.935067 3.256688 3.880449 5.362572 22 H 3.283172 2.589911 1.941308 2.639279 3.307721 23 H 4.634066 3.365008 2.637661 1.947467 2.594037 24 H 6.103962 5.232944 3.761379 3.241311 1.935540 25 H 8.356079 7.102784 5.780846 4.492454 3.228277 6 7 8 9 10 6 C 0.000000 7 O 7.524755 0.000000 8 O 6.696433 2.216495 0.000000 9 O 5.503184 2.788557 3.360809 0.000000 10 O 4.392751 4.160675 2.839893 2.881492 0.000000 11 O 2.908510 5.336597 5.094810 2.827739 2.980529 12 O 2.418779 6.405127 5.132451 5.213161 3.453831 13 O 1.430171 8.642319 7.542353 6.741690 5.168303 14 H 5.268181 2.608654 3.092626 2.056142 3.365099 15 H 4.174539 3.934919 2.699866 3.353033 2.027886 16 H 2.809278 5.056480 4.746315 3.391356 3.384200 17 H 2.139366 6.449257 5.212212 4.640545 2.622153 18 H 1.097604 7.644623 7.006338 5.744135 5.012985 19 H 1.096349 7.701497 7.049069 5.383438 4.578467 20 H 7.622278 2.378959 0.943992 4.100732 3.687661 21 H 6.323342 2.462853 3.682177 0.974360 3.786365 22 H 4.541649 4.289081 3.364669 2.509485 0.974374 23 H 3.192252 5.512267 5.067932 2.968568 2.628207 24 H 2.560376 7.275948 5.848368 6.065333 4.042175 25 H 1.940265 9.424447 8.435610 7.405606 6.038434 11 12 13 14 15 11 O 0.000000 12 O 3.661250 0.000000 13 O 4.208740 2.795176 0.000000 14 H 3.364253 4.448931 6.500205 0.000000 15 H 3.383112 2.513619 5.018277 2.471154 0.000000 16 H 2.020834 2.660343 4.107330 2.566895 2.468713 17 H 2.718429 2.052130 2.593047 4.747468 3.066054 18 H 3.273688 2.687813 2.082569 5.199527 4.400803 19 H 2.582755 3.370374 2.073061 5.503304 4.729199 20 H 6.018178 5.973645 8.429920 3.856928 3.580142 21 H 3.624594 6.024530 7.608660 2.224857 4.051280 22 H 2.652426 4.100039 5.404513 3.571118 2.822936 23 H 0.973498 3.901950 4.291884 3.903457 3.602088 24 H 4.345987 0.973430 2.396412 5.408213 3.352238 25 H 4.731354 3.678206 0.971626 7.187282 5.889552 16 17 18 19 20 16 H 0.000000 17 H 3.057301 0.000000 18 H 2.634078 3.058157 0.000000 19 H 3.164589 2.492807 1.779707 0.000000 20 H 5.663656 6.090477 7.929900 7.985793 0.000000 21 H 4.017319 5.587592 6.460433 6.191359 4.281448 22 H 3.612868 2.887591 5.209368 4.490928 4.173930 23 H 2.822776 2.471932 3.818605 2.768171 5.963936 24 H 3.560689 2.231105 2.960249 3.551882 6.650977 25 H 4.697927 3.472148 2.309222 2.280303 9.336126 21 22 23 24 25 21 H 0.000000 22 H 3.443315 0.000000 23 H 3.854198 2.100296 0.000000 24 H 6.913295 4.676916 4.463453 0.000000 25 H 8.241605 6.196738 4.861457 3.297292 0.000000 Framework group C1[X(C6H12O7)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.029909 -0.395343 -0.243052 2 6 0 1.778497 0.394309 -0.454825 3 6 0 0.459481 -0.275181 -0.002890 4 6 0 -0.841169 0.496735 -0.358950 5 6 0 -2.106616 -0.287525 0.030025 6 6 0 -3.409912 0.448095 -0.290473 7 8 0 4.099395 0.093904 -0.617270 8 8 0 2.950922 -1.554583 0.318865 9 8 0 1.937378 1.647950 0.211388 10 8 0 0.518152 -0.562046 1.396593 11 8 0 -0.886404 1.795764 0.234051 12 8 0 -2.091296 -1.549421 -0.639291 13 8 0 -4.495716 -0.367691 0.157759 14 1 0 1.707437 0.586321 -1.534404 15 1 0 0.400264 -1.243429 -0.509750 16 1 0 -0.856526 0.666291 -1.441409 17 1 0 -2.087198 -0.479606 1.111913 18 1 0 -3.489352 0.626594 -1.370548 19 1 0 -3.441037 1.415806 0.223869 20 1 0 3.767081 -2.015342 0.431585 21 1 0 2.698847 2.079732 -0.216521 22 1 0 0.594674 0.298735 1.846710 23 1 0 -0.862204 1.665701 1.198517 24 1 0 -2.845581 -2.049295 -0.280480 25 1 0 -5.306990 0.130948 -0.035246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8223878 0.3641768 0.3297927 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 898.2347443555 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -762.357396147 A.U. after 13 cycles Convg = 0.3678D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.039246006 RMS 0.006179219 Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.65D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01311 Eigenvalues --- 0.01317 0.01322 0.01324 0.01351 0.01365 Eigenvalues --- 0.02054 0.03656 0.03971 0.04003 0.04032 Eigenvalues --- 0.04583 0.04647 0.04662 0.04713 0.05250 Eigenvalues --- 0.05333 0.05733 0.07362 0.07481 0.07669 Eigenvalues --- 0.08634 0.11222 0.13616 0.15434 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.17065 Eigenvalues --- 0.17166 0.17849 0.18701 0.19878 0.19951 Eigenvalues --- 0.20269 0.20314 0.22041 0.24807 0.26612 Eigenvalues --- 0.26783 0.26810 0.27485 0.29611 0.34353 Eigenvalues --- 0.34387 0.34401 0.34461 0.34627 0.34682 Eigenvalues --- 0.36661 0.41166 0.41228 0.41290 0.41312 Eigenvalues --- 0.41782 0.51215 0.51250 0.51300 0.51423 Eigenvalues --- 0.51435 0.71171 0.85794 0.999181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.45391 -0.45391 Cosine: 0.994 > 0.970 Length: 1.006 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.137 Iteration 1 RMS(Cart)= 0.08893485 RMS(Int)= 0.00169552 Iteration 2 RMS(Cart)= 0.00474701 RMS(Int)= 0.00001661 Iteration 3 RMS(Cart)= 0.00000856 RMS(Int)= 0.00001617 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001617 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82477 0.02030 0.00461 0.00450 0.00911 2.83388 R2 2.33226 -0.01616 0.00144 -0.00493 -0.00349 2.32877 R3 2.43901 0.03925 0.00743 0.00069 0.00811 2.44713 R4 2.92283 -0.00640 -0.00162 -0.00221 -0.00383 2.91900 R5 2.69953 -0.00126 0.00008 -0.00072 -0.00064 2.69889 R6 2.07647 0.00198 0.00061 0.00028 0.00090 2.07737 R7 2.93628 -0.00376 -0.00077 -0.00158 -0.00235 2.93392 R8 2.70190 -0.00042 0.00012 -0.00036 -0.00024 2.70166 R9 2.06829 -0.00046 0.00006 -0.00035 -0.00029 2.06800 R10 2.90780 -0.00464 -0.00235 0.00027 -0.00208 2.90572 R11 2.69984 -0.00105 0.00004 -0.00056 -0.00052 2.69932 R12 2.07070 0.00067 0.00024 0.00005 0.00029 2.07099 R13 2.89223 -0.00567 -0.00231 -0.00050 -0.00281 2.88942 R14 2.69946 -0.00092 0.00007 -0.00053 -0.00046 2.69900 R15 2.07677 0.00200 0.00068 0.00019 0.00088 2.07765 R16 2.70263 0.00159 0.00065 -0.00009 0.00056 2.70319 R17 2.07417 0.00216 0.00071 0.00025 0.00095 2.07512 R18 2.07180 0.00104 0.00057 -0.00021 0.00036 2.07216 R19 1.78389 0.02976 0.00755 -0.00056 0.00699 1.79088 R20 1.84127 -0.00282 -0.00073 -0.00020 -0.00093 1.84034 R21 1.84130 -0.00220 -0.00063 -0.00008 -0.00071 1.84059 R22 1.83964 -0.00261 -0.00074 -0.00011 -0.00085 1.83880 R23 1.83952 -0.00291 -0.00082 -0.00012 -0.00095 1.83857 R24 1.83611 -0.00335 -0.00109 0.00003 -0.00106 1.83505 A1 2.06359 0.00426 -0.00225 0.00709 0.00484 2.06843 A2 2.07707 -0.00996 -0.00464 -0.00037 -0.00501 2.07205 A3 2.14253 0.00570 0.00689 -0.00672 0.00017 2.14270 A4 2.03072 0.00246 -0.00019 0.00075 0.00055 2.03128 A5 1.88012 -0.00119 -0.00027 -0.00259 -0.00286 1.87725 A6 1.86047 -0.00355 -0.00060 -0.00528 -0.00587 1.85460 A7 1.91605 -0.00296 -0.00034 -0.00259 -0.00294 1.91311 A8 1.88343 0.00140 0.00033 0.00309 0.00341 1.88684 A9 1.88813 0.00412 0.00121 0.00726 0.00846 1.89659 A10 2.01735 -0.00330 -0.00077 -0.00224 -0.00301 2.01434 A11 1.91543 0.00052 -0.00019 0.00174 0.00155 1.91698 A12 1.86894 0.00203 0.00037 0.00183 0.00219 1.87113 A13 1.93726 0.00270 0.00123 0.00061 0.00184 1.93911 A14 1.86301 -0.00151 -0.00046 -0.00368 -0.00415 1.85887 A15 1.85252 -0.00031 -0.00018 0.00198 0.00180 1.85432 A16 1.95764 -0.00749 -0.00269 -0.00205 -0.00475 1.95290 A17 1.96394 0.00649 0.00282 0.00343 0.00625 1.97019 A18 1.89123 0.00072 0.00020 -0.00161 -0.00144 1.88978 A19 1.90970 0.00113 -0.00017 0.00284 0.00271 1.91241 A20 1.89342 0.00161 0.00064 -0.00235 -0.00173 1.89169 A21 1.84303 -0.00225 -0.00072 -0.00044 -0.00117 1.84186 A22 1.98493 -0.00116 -0.00116 -0.00113 -0.00230 1.98263 A23 1.89967 -0.00309 -0.00096 -0.00339 -0.00436 1.89531 A24 1.90012 0.00015 0.00020 -0.00056 -0.00036 1.89977 A25 1.91304 0.00174 0.00103 -0.00134 -0.00034 1.91270 A26 1.88095 0.00005 0.00024 0.00076 0.00099 1.88194 A27 1.88249 0.00257 0.00078 0.00619 0.00697 1.88946 A28 1.88253 -0.01050 -0.00405 -0.00261 -0.00667 1.87586 A29 1.92395 -0.00040 -0.00034 -0.00207 -0.00241 1.92154 A30 1.92856 0.00046 -0.00003 0.00013 0.00014 1.92870 A31 1.92434 0.00452 0.00198 -0.00001 0.00190 1.92624 A32 1.91229 0.00634 0.00259 0.00384 0.00640 1.91869 A33 1.89236 -0.00029 -0.00001 0.00076 0.00070 1.89306 A34 2.02358 -0.02381 -0.00574 -0.01777 -0.02351 2.00007 A35 1.84523 0.00076 -0.00012 0.00119 0.00108 1.84630 A36 1.85266 0.00108 0.00063 0.00004 0.00067 1.85333 A37 1.86392 0.00328 0.00124 0.00152 0.00276 1.86668 A38 1.84690 0.00020 0.00013 -0.00002 0.00011 1.84701 A39 1.85347 0.00504 0.00095 0.00431 0.00526 1.85873 D1 3.11500 0.00266 0.00061 0.01668 0.01730 3.13230 D2 -1.00925 -0.00046 -0.00020 0.01169 0.01149 -0.99776 D3 1.01389 0.00196 0.00076 0.01619 0.01695 1.03085 D4 -0.02550 0.00279 0.00056 0.01844 0.01901 -0.00650 D5 2.13343 -0.00034 -0.00025 0.01345 0.01320 2.14663 D6 -2.12661 0.00209 0.00071 0.01795 0.01867 -2.10795 D7 -3.14116 -0.00015 0.00003 -0.00137 -0.00134 3.14069 D8 0.00158 -0.00002 -0.00002 0.00046 0.00045 0.00202 D9 -3.03921 0.00324 0.00111 0.12288 0.12400 -2.91521 D10 1.03720 0.00174 0.00021 0.12234 0.12255 1.15975 D11 -0.96630 0.00076 0.00032 0.11815 0.11847 -0.84784 D12 1.10372 0.00542 0.00191 0.12791 0.12982 1.23354 D13 -1.10306 0.00392 0.00100 0.12737 0.12838 -0.97468 D14 -3.10656 0.00294 0.00111 0.12318 0.12429 -2.98227 D15 -0.95044 0.00132 0.00046 0.11887 0.11934 -0.83110 D16 3.12597 -0.00018 -0.00044 0.11833 0.11789 -3.03932 D17 1.12247 -0.00116 -0.00033 0.11414 0.11381 1.23628 D18 1.06973 -0.00321 -0.00061 -0.02213 -0.02275 1.04698 D19 -2.98639 -0.00295 -0.00128 -0.02476 -0.02603 -3.01242 D20 -0.93516 -0.00055 -0.00038 -0.01831 -0.01868 -0.95385 D21 3.06564 -0.00241 -0.00085 -0.06817 -0.06899 2.99665 D22 -1.05527 -0.00171 -0.00090 -0.06336 -0.06427 -1.11954 D23 0.97596 -0.00028 -0.00009 -0.06293 -0.06301 0.91295 D24 -1.02187 -0.00206 -0.00067 -0.06708 -0.06773 -1.08960 D25 1.14040 -0.00136 -0.00072 -0.06227 -0.06300 1.07739 D26 -3.11155 0.00007 0.00010 -0.06184 -0.06174 3.10989 D27 0.98946 -0.00190 -0.00051 -0.06650 -0.06700 0.92247 D28 -3.13145 -0.00119 -0.00056 -0.06168 -0.06227 3.08946 D29 -1.10022 0.00023 0.00025 -0.06126 -0.06101 -1.16123 D30 1.10214 -0.00443 -0.00118 -0.03074 -0.03192 1.07022 D31 -1.14924 -0.00256 -0.00096 -0.02962 -0.03058 -1.17982 D32 3.11610 -0.00196 -0.00093 -0.02669 -0.02762 3.08848 D33 3.12991 0.00223 0.00084 0.00202 0.00285 3.13276 D34 -1.01518 0.00139 0.00064 -0.00300 -0.00235 -1.01753 D35 1.03257 0.00282 0.00115 0.00218 0.00334 1.03590 D36 0.93767 -0.00163 -0.00076 -0.00309 -0.00387 0.93380 D37 3.07576 -0.00247 -0.00097 -0.00811 -0.00907 3.06669 D38 -1.15967 -0.00104 -0.00045 -0.00292 -0.00338 -1.16306 D39 -1.06488 -0.00043 -0.00017 -0.00281 -0.00298 -1.06786 D40 1.07322 -0.00127 -0.00037 -0.00782 -0.00818 1.06504 D41 3.12097 0.00015 0.00014 -0.00264 -0.00249 3.11848 D42 -1.06958 0.00211 0.00068 -0.00061 0.00005 -1.06953 D43 1.11904 -0.00208 -0.00088 0.00135 0.00048 1.11952 D44 -3.12945 -0.00085 -0.00061 -0.00023 -0.00084 -3.13029 D45 -3.10983 -0.00195 -0.00065 -0.00635 -0.00700 -3.11683 D46 1.07149 -0.00074 -0.00029 -0.00351 -0.00382 1.06767 D47 -1.01992 -0.00042 -0.00003 -0.00321 -0.00324 -1.02316 D48 1.04265 0.00158 0.00063 -0.00017 0.00047 1.04312 D49 -1.05922 0.00278 0.00100 0.00267 0.00366 -1.05557 D50 3.13256 0.00310 0.00125 0.00297 0.00424 3.13679 D51 -1.00170 -0.00246 -0.00097 -0.00725 -0.00822 -1.00991 D52 -3.10357 -0.00126 -0.00061 -0.00441 -0.00503 -3.10860 D53 1.08821 -0.00093 -0.00035 -0.00411 -0.00445 1.08376 D54 3.02248 0.00211 0.00089 0.01639 0.01727 3.03976 D55 -1.07981 -0.00026 -0.00052 0.01179 0.01126 -1.06856 D56 0.96356 0.00219 0.00073 0.01546 0.01621 0.97977 D57 3.11583 0.00116 0.00039 0.00599 0.00637 3.12220 D58 -1.06572 -0.00314 -0.00132 0.00184 0.00045 -1.06528 D59 1.01567 0.00322 0.00127 0.00516 0.00651 1.02218 Item Value Threshold Converged? Maximum Force 0.039246 0.002500 NO RMS Force 0.006179 0.001667 NO Maximum Displacement 0.405909 0.010000 NO RMS Displacement 0.089380 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499623 0.000000 3 C 2.587199 1.544666 0.000000 4 C 3.965109 2.618160 1.552564 0.000000 5 C 5.122412 3.962190 2.560289 1.537639 0.000000 6 C 6.469703 5.178928 3.939636 2.566018 1.529016 7 O 1.232335 2.351986 3.712263 4.956729 6.230332 8 O 1.294963 2.406685 2.819258 4.347071 5.184824 9 O 2.362385 1.428193 2.430382 3.125025 4.546439 10 O 3.072279 2.434861 1.429657 2.460222 3.004332 11 O 4.574017 3.123278 2.485072 1.428421 2.424119 12 O 5.176533 4.289760 2.910878 2.409292 1.428249 13 O 7.501711 6.331621 4.945750 3.783835 2.387048 14 H 2.092974 1.099295 2.156384 2.756581 4.157920 15 H 2.732140 2.140969 1.094340 2.138561 2.695666 16 H 4.139112 2.793423 2.163024 1.095918 2.151372 17 H 5.314828 4.268859 2.781958 2.159963 1.099443 18 H 6.630782 5.319932 4.264206 2.829713 2.167382 19 H 6.749255 5.368711 4.252397 2.815558 2.171400 20 H 1.896473 3.247586 3.766852 5.292435 6.102702 21 H 2.487035 1.935170 3.254392 3.933639 5.411791 22 H 3.359682 2.575593 1.941392 2.654939 3.381742 23 H 4.740307 3.419837 2.645006 1.948790 2.598052 24 H 6.030053 5.197757 3.755992 3.237842 1.935050 25 H 8.326670 7.090912 5.772520 4.490539 3.224669 6 7 8 9 10 6 C 0.000000 7 O 7.501323 0.000000 8 O 6.655000 2.218783 0.000000 9 O 5.588937 2.787805 3.368151 0.000000 10 O 4.413567 4.206727 2.969029 2.807647 0.000000 11 O 2.904987 5.402782 5.158474 2.953724 2.954144 12 O 2.417055 6.316185 5.011472 5.230055 3.509098 13 O 1.430466 8.608863 7.487763 6.817663 5.200331 14 H 5.194258 2.617379 3.087618 2.062327 3.364471 15 H 4.140731 3.907700 2.604220 3.345444 2.028996 16 H 2.804802 4.994349 4.665737 3.446155 3.383678 17 H 2.139152 6.471084 5.231585 4.700276 2.659347 18 H 1.098108 7.580070 6.919636 5.820018 5.028093 19 H 1.096541 7.720149 7.054884 5.494902 4.582907 20 H 7.582044 2.362831 0.947692 4.100531 3.827319 21 H 6.399016 2.450553 3.677690 0.973867 3.723668 22 H 4.605154 4.335907 3.520565 2.414195 0.973999 23 H 3.189870 5.623070 5.188222 3.092695 2.601752 24 H 2.553532 7.198853 5.743311 6.091973 4.113493 25 H 1.943740 9.397091 8.384590 7.500027 6.068699 11 12 13 14 15 11 O 0.000000 12 O 3.658712 0.000000 13 O 4.207552 2.786550 0.000000 14 H 3.328955 4.380299 6.424964 0.000000 15 H 3.382577 2.466140 4.963596 2.520275 0.000000 16 H 2.019838 2.649433 4.098432 2.482394 2.487120 17 H 2.721547 2.057326 2.589601 4.712731 3.009359 18 H 3.263886 2.682479 2.084554 5.104580 4.378691 19 H 2.579987 3.369136 2.078011 5.439418 4.699594 20 H 6.089338 5.848709 8.377179 3.846422 3.493297 21 H 3.739883 6.028248 7.674954 2.239516 4.051168 22 H 2.642290 4.179353 5.492244 3.531535 2.823280 23 H 0.973050 3.905958 4.293586 3.890683 3.591337 24 H 4.346036 0.972930 2.381063 5.343904 3.300226 25 H 4.736526 3.668721 0.971065 7.111733 5.842092 16 17 18 19 20 16 H 0.000000 17 H 3.055921 0.000000 18 H 2.624215 3.057315 0.000000 19 H 3.163511 2.491075 1.780723 0.000000 20 H 5.576314 6.122479 7.835943 7.998341 0.000000 21 H 4.060565 5.640858 6.524375 6.296461 4.263723 22 H 3.608434 2.991840 5.250980 4.542040 4.344427 23 H 2.822964 2.478558 3.810863 2.763043 6.099760 24 H 3.547676 2.242934 2.947165 3.547867 6.542366 25 H 4.694251 3.470804 2.315094 2.292398 9.285415 21 22 23 24 25 21 H 0.000000 22 H 3.355285 0.000000 23 H 3.970946 2.113037 0.000000 24 H 6.926194 4.783578 4.472912 0.000000 25 H 8.327515 6.282587 4.868235 3.277257 0.000000 Framework group C1[X(C6H12O7)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007155 -0.446418 -0.269837 2 6 0 1.771290 0.386128 -0.438294 3 6 0 0.456603 -0.220050 0.100350 4 6 0 -0.843193 0.496826 -0.354706 5 6 0 -2.102445 -0.285063 0.054277 6 6 0 -3.407108 0.393415 -0.364548 7 8 0 4.076369 -0.004760 -0.694536 8 8 0 2.906518 -1.598946 0.311952 9 8 0 2.011353 1.645797 0.190466 10 8 0 0.516946 -0.320981 1.525163 11 8 0 -0.935403 1.838394 0.127039 12 8 0 -2.035126 -1.590303 -0.521668 13 8 0 -4.485078 -0.420558 0.106260 14 1 0 1.654799 0.548947 -1.519206 15 1 0 0.394479 -1.245456 -0.276829 16 1 0 -0.826390 0.577948 -1.447488 17 1 0 -2.114640 -0.391602 1.148477 18 1 0 -3.449050 0.488221 -1.457752 19 1 0 -3.476634 1.396067 0.073923 20 1 0 3.722192 -2.075609 0.386720 21 1 0 2.778352 2.030070 -0.270472 22 1 0 0.621711 0.588511 1.857612 23 1 0 -0.941335 1.791091 1.098920 24 1 0 -2.796998 -2.077994 -0.163477 25 1 0 -5.304936 0.031631 -0.151278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7672489 0.3652204 0.3309070 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 897.0418945009 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -762.362185710 A.U. after 12 cycles Convg = 0.4957D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.036167333 RMS 0.005513377 Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.10D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00222 0.00230 0.00230 0.00570 0.01112 Eigenvalues --- 0.01317 0.01322 0.01336 0.01365 0.01378 Eigenvalues --- 0.02061 0.03782 0.03971 0.04060 0.04138 Eigenvalues --- 0.04554 0.04669 0.04680 0.04820 0.05288 Eigenvalues --- 0.05432 0.05754 0.07351 0.07451 0.07634 Eigenvalues --- 0.08713 0.11056 0.13139 0.13587 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16106 0.17008 Eigenvalues --- 0.17537 0.18027 0.19058 0.19796 0.19918 Eigenvalues --- 0.20182 0.21280 0.22171 0.24522 0.26489 Eigenvalues --- 0.26792 0.26931 0.27529 0.29312 0.34323 Eigenvalues --- 0.34387 0.34397 0.34440 0.34619 0.34667 Eigenvalues --- 0.36125 0.41219 0.41278 0.41290 0.41457 Eigenvalues --- 0.41816 0.51098 0.51245 0.51299 0.51421 Eigenvalues --- 0.51440 0.64407 0.84741 0.997751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.60881 -1.10534 -0.50346 Cosine: 0.950 > 0.840 Length: 0.787 GDIIS step was calculated using 3 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.10169849 RMS(Int)= 0.00471434 Iteration 2 RMS(Cart)= 0.00653820 RMS(Int)= 0.00011480 Iteration 3 RMS(Cart)= 0.00001271 RMS(Int)= 0.00011444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011444 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83388 0.01672 0.02124 0.01003 0.03126 2.86514 R2 2.32877 -0.01489 0.00247 -0.01454 -0.01207 2.31670 R3 2.44713 0.03617 0.02989 0.00418 0.03407 2.48119 R4 2.91900 -0.00727 -0.00788 -0.01247 -0.02035 2.89865 R5 2.69889 -0.00164 -0.00015 -0.00329 -0.00345 2.69545 R6 2.07737 0.00168 0.00261 0.00068 0.00329 2.08066 R7 2.93392 -0.00479 -0.00411 -0.01005 -0.01415 2.91977 R8 2.70166 -0.00195 0.00022 -0.00484 -0.00461 2.69705 R9 2.06800 -0.00062 0.00000 -0.00160 -0.00160 2.06640 R10 2.90572 -0.00354 -0.00914 0.00255 -0.00659 2.89913 R11 2.69932 -0.00136 -0.00022 -0.00264 -0.00285 2.69647 R12 2.07099 0.00061 0.00099 0.00020 0.00119 2.07217 R13 2.88942 -0.00462 -0.00947 -0.00029 -0.00976 2.87967 R14 2.69900 -0.00100 -0.00009 -0.00196 -0.00205 2.69695 R15 2.07765 0.00182 0.00284 0.00077 0.00361 2.08125 R16 2.70319 0.00117 0.00251 -0.00076 0.00174 2.70493 R17 2.07512 0.00182 0.00296 0.00053 0.00349 2.07862 R18 2.07216 0.00086 0.00213 -0.00070 0.00143 2.07359 R19 1.79088 0.02617 0.02957 -0.00112 0.02845 1.81933 R20 1.84034 -0.00236 -0.00304 -0.00037 -0.00341 1.83693 R21 1.84059 -0.00175 -0.00256 0.00009 -0.00247 1.83812 R22 1.83880 -0.00189 -0.00299 0.00041 -0.00258 1.83622 R23 1.83857 -0.00229 -0.00334 0.00011 -0.00323 1.83534 R24 1.83505 -0.00280 -0.00431 0.00031 -0.00400 1.83105 A1 2.06843 0.00471 -0.00425 0.02366 0.01940 2.08783 A2 2.07205 -0.01061 -0.01863 -0.00880 -0.02744 2.04461 A3 2.14270 0.00590 0.02288 -0.01484 0.00803 2.15072 A4 2.03128 0.00111 -0.00027 -0.00316 -0.00365 2.02763 A5 1.87725 0.00086 -0.00278 -0.00034 -0.00341 1.87385 A6 1.85460 -0.00248 -0.00584 -0.00047 -0.00629 1.84832 A7 1.91311 -0.00434 -0.00307 -0.02167 -0.02484 1.88827 A8 1.88684 0.00198 0.00334 0.01409 0.01753 1.90438 A9 1.89659 0.00320 0.00956 0.01369 0.02338 1.91997 A10 2.01434 -0.00485 -0.00452 -0.01963 -0.02421 1.99012 A11 1.91698 -0.00036 0.00040 -0.00973 -0.00948 1.90751 A12 1.87113 0.00309 0.00268 0.02268 0.02541 1.89654 A13 1.93911 0.00381 0.00527 0.00047 0.00542 1.94453 A14 1.85887 -0.00061 -0.00427 0.00580 0.00169 1.86056 A15 1.85432 -0.00082 0.00059 0.00396 0.00456 1.85888 A16 1.95290 -0.00545 -0.01201 -0.00177 -0.01380 1.93910 A17 1.97019 0.00309 0.01344 -0.00986 0.00363 1.97381 A18 1.88978 0.00104 -0.00030 0.00101 0.00059 1.89038 A19 1.91241 0.00216 0.00123 0.01164 0.01303 1.92545 A20 1.89169 0.00089 0.00096 -0.00171 -0.00085 1.89084 A21 1.84186 -0.00155 -0.00315 0.00089 -0.00233 1.83954 A22 1.98263 -0.00085 -0.00535 -0.00165 -0.00710 1.97553 A23 1.89531 -0.00262 -0.00606 -0.00869 -0.01478 1.88053 A24 1.89977 0.00012 0.00042 -0.00103 -0.00052 1.89925 A25 1.91270 0.00136 0.00319 -0.00436 -0.00144 1.91126 A26 1.88194 0.00002 0.00145 0.00195 0.00332 1.88526 A27 1.88946 0.00216 0.00718 0.01490 0.02206 1.91152 A28 1.87586 -0.00886 -0.01779 -0.00602 -0.02385 1.85201 A29 1.92154 -0.00044 -0.00272 -0.00587 -0.00860 1.91293 A30 1.92870 0.00051 0.00000 0.00130 0.00155 1.93025 A31 1.92624 0.00383 0.00780 -0.00028 0.00700 1.93324 A32 1.91869 0.00528 0.01277 0.00891 0.02154 1.94023 A33 1.89306 -0.00026 0.00042 0.00195 0.00210 1.89517 A34 2.00007 -0.02039 -0.03445 -0.04736 -0.08181 1.91825 A35 1.84630 0.00100 0.00032 0.00541 0.00573 1.85204 A36 1.85333 -0.00034 0.00252 -0.00789 -0.00537 1.84796 A37 1.86668 0.00172 0.00591 -0.00288 0.00303 1.86971 A38 1.84701 0.00010 0.00050 -0.00053 -0.00003 1.84698 A39 1.85873 0.00439 0.00661 0.01197 0.01859 1.87732 D1 3.13230 0.00325 0.01342 0.06481 0.07825 -3.07264 D2 -0.99776 -0.00101 0.00690 0.03368 0.04058 -0.95718 D3 1.03085 0.00186 0.01369 0.04909 0.06279 1.09363 D4 -0.00650 0.00305 0.01438 0.05469 0.06907 0.06258 D5 2.14663 -0.00121 0.00786 0.02357 0.03140 2.17803 D6 -2.10795 0.00166 0.01465 0.03897 0.05361 -2.05434 D7 3.14069 0.00011 -0.00079 0.00600 0.00519 -3.13731 D8 0.00202 -0.00010 0.00024 -0.00464 -0.00437 -0.00235 D9 -2.91521 0.00159 0.08537 -0.03664 0.04895 -2.86626 D10 1.15975 0.00057 0.08144 -0.01320 0.06821 1.22796 D11 -0.84784 0.00005 0.07910 -0.02521 0.05390 -0.79394 D12 1.23354 0.00314 0.09183 -0.01626 0.07563 1.30916 D13 -0.97468 0.00213 0.08790 0.00718 0.09489 -0.87979 D14 -2.98227 0.00161 0.08556 -0.00483 0.08057 -2.90170 D15 -0.83110 0.00060 0.08016 -0.02869 0.05164 -0.77946 D16 -3.03932 -0.00041 0.07622 -0.00526 0.07090 -2.96842 D17 1.23628 -0.00094 0.07388 -0.01727 0.05658 1.29286 D18 1.04698 -0.00192 -0.01699 -0.05205 -0.06915 0.97783 D19 -3.01242 -0.00284 -0.02138 -0.07080 -0.09204 -3.10446 D20 -0.95385 -0.00108 -0.01357 -0.05822 -0.07183 -1.02568 D21 2.99665 -0.00109 -0.04826 -0.07490 -0.12305 2.87360 D22 -1.11954 -0.00010 -0.04532 -0.06839 -0.11375 -1.23329 D23 0.91295 0.00045 -0.04180 -0.07237 -0.11413 0.79882 D24 -1.08960 -0.00226 -0.04682 -0.10400 -0.15075 -1.24035 D25 1.07739 -0.00127 -0.04388 -0.09749 -0.14145 0.93594 D26 3.10989 -0.00072 -0.04036 -0.10147 -0.14183 2.96806 D27 0.92247 -0.00164 -0.04582 -0.09578 -0.14156 0.78090 D28 3.08946 -0.00065 -0.04289 -0.08927 -0.13226 2.95720 D29 -1.16123 -0.00011 -0.03936 -0.09325 -0.13264 -1.29387 D30 1.07022 -0.00561 -0.02492 -0.15790 -0.18285 0.88737 D31 -1.17982 -0.00187 -0.02333 -0.12463 -0.14789 -1.32771 D32 3.08848 -0.00261 -0.02127 -0.13398 -0.15529 2.93319 D33 3.13276 0.00110 0.00466 -0.01117 -0.00660 3.12616 D34 -1.01753 0.00037 0.00056 -0.02420 -0.02358 -1.04111 D35 1.03590 0.00154 0.00600 -0.01184 -0.00586 1.03005 D36 0.93380 -0.00057 -0.00508 -0.00582 -0.01096 0.92283 D37 3.06669 -0.00130 -0.00917 -0.01885 -0.02794 3.03875 D38 -1.16306 -0.00013 -0.00373 -0.00649 -0.01022 -1.17328 D39 -1.06786 -0.00035 -0.00252 -0.01210 -0.01467 -1.08253 D40 1.06504 -0.00109 -0.00661 -0.02513 -0.03165 1.03338 D41 3.11848 0.00009 -0.00117 -0.01278 -0.01393 3.10454 D42 -1.06953 0.00137 0.00227 -0.00913 -0.00693 -1.07646 D43 1.11952 -0.00184 -0.00260 -0.00974 -0.01228 1.10723 D44 -3.13029 -0.00059 -0.00257 -0.00558 -0.00814 -3.13844 D45 -3.11683 -0.00168 -0.00678 -0.03008 -0.03678 3.12958 D46 1.06767 -0.00069 -0.00347 -0.02269 -0.02631 1.04136 D47 -1.02316 -0.00041 -0.00224 -0.02218 -0.02440 -1.04756 D48 1.04312 0.00129 0.00240 -0.01454 -0.01203 1.03109 D49 -1.05557 0.00228 0.00570 -0.00716 -0.00156 -1.05713 D50 3.13679 0.00256 0.00693 -0.00665 0.00034 3.13714 D51 -1.00991 -0.00205 -0.00863 -0.03106 -0.03961 -1.04953 D52 -3.10860 -0.00106 -0.00532 -0.02368 -0.02914 -3.13775 D53 1.08376 -0.00078 -0.00410 -0.02317 -0.02724 1.05652 D54 3.03976 0.00194 0.01431 0.05724 0.07150 3.11125 D55 -1.06856 0.00003 0.00568 0.04656 0.05218 -1.01637 D56 0.97977 0.00204 0.01310 0.05498 0.06820 1.04797 D57 3.12220 0.00109 0.00549 0.02025 0.02565 -3.13533 D58 -1.06528 -0.00264 -0.00408 0.00929 0.00484 -1.06044 D59 1.02218 0.00278 0.00847 0.01717 0.02610 1.04827 Item Value Threshold Converged? Maximum Force 0.036167 0.002500 NO RMS Force 0.005513 0.001667 NO Maximum Displacement 0.511413 0.010000 NO RMS Displacement 0.102007 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516168 0.000000 3 C 2.589078 1.533899 0.000000 4 C 3.944322 2.582626 1.545074 0.000000 5 C 5.072616 3.909935 2.539232 1.534153 0.000000 6 C 6.415091 5.120967 3.913607 2.552826 1.523854 7 O 1.225947 2.374717 3.713626 4.943870 6.186443 8 O 1.312992 2.416482 2.800761 4.303002 5.097206 9 O 2.371516 1.426370 2.398617 3.105061 4.540306 10 O 3.095999 2.415852 1.427215 2.456494 3.071863 11 O 4.614797 3.149043 2.480454 1.426910 2.431066 12 O 5.055673 4.177656 2.885006 2.392730 1.427167 13 O 7.413226 6.251867 4.899670 3.759608 2.362556 14 H 2.103749 1.101036 2.161274 2.711684 4.070953 15 H 2.732069 2.149910 1.093493 2.132715 2.612176 16 H 4.070271 2.707855 2.157364 1.096546 2.148151 17 H 5.296552 4.248996 2.756611 2.157935 1.101353 18 H 6.533067 5.217280 4.225987 2.796682 2.157952 19 H 6.740468 5.352986 4.233846 2.813555 2.168538 20 H 1.873951 3.243949 3.762075 5.261496 6.039564 21 H 2.464230 1.936256 3.232054 3.935311 5.414268 22 H 3.266956 2.470092 1.934629 2.718939 3.580867 23 H 4.825324 3.487456 2.647239 1.948550 2.604042 24 H 5.932807 5.108554 3.749102 3.225129 1.932881 25 H 8.254047 7.029679 5.741292 4.483514 3.210860 6 7 8 9 10 6 C 0.000000 7 O 7.455989 0.000000 8 O 6.562472 2.234045 0.000000 9 O 5.583670 2.794580 3.389674 0.000000 10 O 4.448545 4.191738 3.036625 2.707409 0.000000 11 O 2.899222 5.456130 5.173747 3.002081 2.883459 12 O 2.410674 6.193306 4.857694 5.165143 3.632183 13 O 1.431387 8.527193 7.349668 6.813169 5.262405 14 H 5.097238 2.663708 3.078666 2.078801 3.354921 15 H 4.073420 3.925109 2.534092 3.325893 2.029649 16 H 2.797142 4.935688 4.585126 3.370928 3.374197 17 H 2.138532 6.456721 5.169047 4.733676 2.738650 18 H 1.099957 7.488781 6.796163 5.756608 5.041822 19 H 1.097296 7.727428 7.003634 5.534154 4.579823 20 H 7.510022 2.315715 0.962748 4.097517 3.908012 21 H 6.412483 2.428007 3.670832 0.972061 3.615313 22 H 4.784413 4.182513 3.501792 2.211495 0.972693 23 H 3.175870 5.718329 5.243469 3.200460 2.535355 24 H 2.523275 7.094036 5.613483 6.060158 4.288600 25 H 1.955695 9.334891 8.257663 7.521248 6.130743 11 12 13 14 15 11 O 0.000000 12 O 3.651186 0.000000 13 O 4.213183 2.747398 0.000000 14 H 3.357199 4.212538 6.292323 0.000000 15 H 3.371629 2.386170 4.837849 2.569292 0.000000 16 H 2.017271 2.614901 4.069836 2.375813 2.536574 17 H 2.735904 2.073710 2.582450 4.661248 2.877371 18 H 3.225649 2.669797 2.091712 4.958029 4.341060 19 H 2.586435 3.365001 2.094567 5.399539 4.637556 20 H 6.110550 5.723825 8.263241 3.824397 3.456973 21 H 3.821220 5.956367 7.679827 2.288506 4.047274 22 H 2.667128 4.369609 5.729501 3.440447 2.812474 23 H 0.971684 3.911157 4.299934 3.951577 3.553052 24 H 4.346314 0.971223 2.312192 5.182160 3.217221 25 H 4.765373 3.626583 0.968951 6.997366 5.734713 16 17 18 19 20 16 H 0.000000 17 H 3.054735 0.000000 18 H 2.592325 3.054486 0.000000 19 H 3.177175 2.481601 1.784186 0.000000 20 H 5.502292 6.088778 7.727909 7.965144 0.000000 21 H 4.012395 5.676541 6.481372 6.365473 4.215022 22 H 3.607807 3.267211 5.360245 4.706912 4.319533 23 H 2.821378 2.494068 3.770400 2.745674 6.165729 24 H 3.502673 2.285997 2.901528 3.525923 6.443835 25 H 4.683829 3.470137 2.334725 2.334792 9.179225 21 22 23 24 25 21 H 0.000000 22 H 3.125713 0.000000 23 H 4.098322 2.220588 0.000000 24 H 6.881385 5.052735 4.496340 0.000000 25 H 8.364036 6.525598 4.893983 3.190601 0.000000 Framework group C1[X(C6H12O7)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.967239 -0.510289 -0.278284 2 6 0 1.730549 0.344580 -0.474659 3 6 0 0.446865 -0.157910 0.198028 4 6 0 -0.842841 0.508640 -0.330766 5 6 0 -2.086927 -0.284261 0.090168 6 6 0 -3.389704 0.344330 -0.389180 7 8 0 4.043458 -0.131119 -0.726533 8 8 0 2.819362 -1.634812 0.383174 9 8 0 2.024069 1.642274 0.039509 10 8 0 0.567121 -0.010882 1.612547 11 8 0 -0.968939 1.874315 0.063067 12 8 0 -1.966557 -1.600544 -0.448084 13 8 0 -4.437909 -0.516739 0.067654 14 1 0 1.570325 0.397865 -1.562670 15 1 0 0.346734 -1.229466 0.004455 16 1 0 -0.798188 0.524483 -1.426288 17 1 0 -2.118876 -0.337786 1.189755 18 1 0 -3.387124 0.406873 -1.487355 19 1 0 -3.502678 1.356797 0.018505 20 1 0 3.665233 -2.089761 0.449564 21 1 0 2.819694 1.944844 -0.429888 22 1 0 0.846511 0.908799 1.761742 23 1 0 -1.007927 1.889737 1.033846 24 1 0 -2.751332 -2.084374 -0.142615 25 1 0 -5.278299 -0.138491 -0.231576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7132670 0.3715894 0.3362008 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 899.1769585262 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -762.371039696 A.U. after 13 cycles Convg = 0.3403D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.021766600 RMS 0.002917060 Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.27D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00212 0.00230 0.00230 0.00512 0.01038 Eigenvalues --- 0.01320 0.01324 0.01337 0.01365 0.01403 Eigenvalues --- 0.02065 0.03970 0.04020 0.04166 0.04197 Eigenvalues --- 0.04662 0.04707 0.04821 0.04945 0.05438 Eigenvalues --- 0.05586 0.05831 0.07257 0.07362 0.07519 Eigenvalues --- 0.08637 0.10999 0.13471 0.15041 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16448 0.16811 Eigenvalues --- 0.17714 0.18235 0.19069 0.19720 0.19894 Eigenvalues --- 0.20992 0.21316 0.22892 0.24947 0.26790 Eigenvalues --- 0.26838 0.27514 0.28004 0.30231 0.34338 Eigenvalues --- 0.34387 0.34414 0.34454 0.34631 0.34717 Eigenvalues --- 0.36587 0.41263 0.41281 0.41342 0.41459 Eigenvalues --- 0.41862 0.51227 0.51282 0.51343 0.51438 Eigenvalues --- 0.51751 0.66724 0.84543 0.996101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.90139 -0.34678 -0.48977 -0.06485 Cosine: 0.968 > 0.710 Length: 0.982 GDIIS step was calculated using 4 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.13779009 RMS(Int)= 0.00850268 Iteration 2 RMS(Cart)= 0.01070262 RMS(Int)= 0.00013854 Iteration 3 RMS(Cart)= 0.00010779 RMS(Int)= 0.00010214 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010214 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86514 0.00846 0.02318 0.00582 0.02899 2.89413 R2 2.31670 -0.01073 -0.00690 -0.00716 -0.01406 2.30265 R3 2.48119 0.02177 0.02616 0.00996 0.03612 2.51732 R4 2.89865 -0.00055 -0.01350 0.00843 -0.00507 2.89358 R5 2.69545 -0.00094 -0.00206 -0.00126 -0.00332 2.69213 R6 2.08066 0.00054 0.00250 -0.00043 0.00207 2.08272 R7 2.91977 -0.00042 -0.00906 0.00493 -0.00413 2.91564 R8 2.69705 -0.00129 -0.00254 -0.00235 -0.00489 2.69216 R9 2.06640 -0.00054 -0.00094 -0.00122 -0.00216 2.06424 R10 2.89913 -0.00037 -0.00581 0.00514 -0.00067 2.89846 R11 2.69647 -0.00272 -0.00172 -0.00648 -0.00820 2.68827 R12 2.07217 0.00019 0.00090 -0.00016 0.00074 2.07291 R13 2.87967 -0.00064 -0.00777 0.00537 -0.00239 2.87727 R14 2.69695 -0.00122 -0.00124 -0.00252 -0.00376 2.69319 R15 2.08125 0.00098 0.00271 0.00090 0.00361 2.08487 R16 2.70493 0.00008 0.00155 -0.00124 0.00032 2.70525 R17 2.07862 0.00057 0.00269 -0.00053 0.00216 2.08078 R18 2.07359 0.00010 0.00127 -0.00093 0.00034 2.07393 R19 1.81933 0.01243 0.02278 0.00298 0.02576 1.84509 R20 1.83693 -0.00020 -0.00265 0.00168 -0.00098 1.83595 R21 1.83812 0.00047 -0.00200 0.00270 0.00071 1.83883 R22 1.83622 0.00003 -0.00217 0.00192 -0.00025 1.83597 R23 1.83534 -0.00012 -0.00261 0.00187 -0.00074 1.83460 R24 1.83105 -0.00070 -0.00325 0.00101 -0.00224 1.82882 A1 2.08783 0.00264 0.01087 0.00626 0.01706 2.10489 A2 2.04461 -0.00454 -0.01971 -0.00270 -0.02247 2.02215 A3 2.15072 0.00190 0.00883 -0.00342 0.00535 2.15607 A4 2.02763 0.00049 -0.00194 0.00087 -0.00132 2.02630 A5 1.87385 -0.00014 -0.00301 -0.00263 -0.00592 1.86793 A6 1.84832 -0.00114 -0.00582 -0.00001 -0.00582 1.84250 A7 1.88827 -0.00116 -0.01486 0.00039 -0.01458 1.87369 A8 1.90438 0.00117 0.01100 0.00822 0.01932 1.92370 A9 1.91997 0.00084 0.01647 -0.00768 0.00892 1.92890 A10 1.99012 -0.00017 -0.01481 0.00508 -0.00991 1.98021 A11 1.90751 0.00080 -0.00480 0.00129 -0.00387 1.90363 A12 1.89654 0.00014 0.01494 0.00074 0.01571 1.91226 A13 1.94453 -0.00121 0.00438 -0.02095 -0.01689 1.92763 A14 1.86056 0.00011 -0.00076 0.00822 0.00764 1.86820 A15 1.85888 0.00037 0.00300 0.00650 0.00953 1.86841 A16 1.93910 -0.00151 -0.01089 -0.00095 -0.01195 1.92715 A17 1.97381 -0.00058 0.00589 -0.02195 -0.01606 1.95776 A18 1.89038 0.00140 -0.00004 0.01853 0.01850 1.90887 A19 1.92545 0.00126 0.00797 -0.00367 0.00413 1.92958 A20 1.89084 -0.00058 -0.00065 -0.00308 -0.00374 1.88710 A21 1.83954 0.00010 -0.00213 0.01304 0.01096 1.85050 A22 1.97553 -0.00008 -0.00541 0.00255 -0.00297 1.97257 A23 1.88053 -0.00113 -0.01020 -0.00050 -0.01076 1.86977 A24 1.89925 0.00000 -0.00028 0.00011 -0.00008 1.89916 A25 1.91126 0.00045 -0.00025 -0.00080 -0.00129 1.90997 A26 1.88526 -0.00005 0.00231 -0.00005 0.00221 1.88747 A27 1.91152 0.00085 0.01497 -0.00142 0.01354 1.92506 A28 1.85201 -0.00274 -0.01793 0.00464 -0.01333 1.83868 A29 1.91293 -0.00043 -0.00576 -0.00119 -0.00700 1.90594 A30 1.93025 0.00023 0.00088 0.00110 0.00215 1.93239 A31 1.93324 0.00131 0.00574 -0.00049 0.00485 1.93809 A32 1.94023 0.00165 0.01563 -0.00347 0.01211 1.95233 A33 1.89517 -0.00006 0.00138 -0.00051 0.00072 1.89588 A34 1.91825 -0.00847 -0.05652 -0.00500 -0.06152 1.85673 A35 1.85204 0.00123 0.00344 0.00680 0.01024 1.86227 A36 1.84796 -0.00210 -0.00233 -0.01607 -0.01840 1.82956 A37 1.86971 -0.00218 0.00338 -0.02212 -0.01874 1.85097 A38 1.84698 -0.00032 0.00010 -0.00270 -0.00260 1.84439 A39 1.87732 0.00212 0.01259 0.00349 0.01609 1.89341 D1 -3.07264 0.00187 0.04922 0.06387 0.11307 -2.95956 D2 -0.95718 0.00058 0.02605 0.06295 0.08897 -0.86821 D3 1.09363 0.00091 0.04070 0.05281 0.09351 1.18715 D4 0.06258 0.00225 0.04472 0.08746 0.13220 0.19477 D5 2.17803 0.00096 0.02155 0.08654 0.10809 2.28613 D6 -2.05434 0.00130 0.03621 0.07640 0.11264 -1.94170 D7 -3.13731 -0.00029 0.00241 -0.01473 -0.01227 3.13361 D8 -0.00235 0.00011 -0.00226 0.00982 0.00752 0.00518 D9 -2.86626 -0.00012 0.06951 -0.03436 0.03530 -2.83096 D10 1.22796 0.00097 0.07903 -0.01141 0.06762 1.29558 D11 -0.79394 0.00001 0.06985 -0.02027 0.04957 -0.74437 D12 1.30916 0.00062 0.08663 -0.03182 0.05483 1.36399 D13 -0.87979 0.00171 0.09615 -0.00888 0.08714 -0.79265 D14 -2.90170 0.00076 0.08697 -0.01773 0.06909 -2.83260 D15 -0.77946 -0.00038 0.06900 -0.02752 0.04162 -0.73785 D16 -2.96842 0.00071 0.07852 -0.00458 0.07393 -2.89449 D17 1.29286 -0.00025 0.06934 -0.01344 0.05589 1.34875 D18 0.97783 -0.00193 -0.04606 -0.08331 -0.12952 0.84831 D19 -3.10446 -0.00215 -0.06017 -0.08367 -0.14369 3.03503 D20 -1.02568 -0.00094 -0.04601 -0.07793 -0.12395 -1.14962 D21 2.87360 -0.00076 -0.09145 -0.08916 -0.18072 2.69288 D22 -1.23329 -0.00071 -0.08478 -0.11156 -0.19632 -1.42962 D23 0.79882 -0.00002 -0.08405 -0.09638 -0.18047 0.61835 D24 -1.24035 -0.00079 -0.10613 -0.10038 -0.20649 -1.44685 D25 0.93594 -0.00074 -0.09945 -0.12278 -0.22210 0.71385 D26 2.96806 -0.00005 -0.09872 -0.10760 -0.20624 2.76181 D27 0.78090 -0.00091 -0.10073 -0.09876 -0.19959 0.58131 D28 2.95720 -0.00087 -0.09406 -0.12117 -0.21520 2.74201 D29 -1.29387 -0.00018 -0.09333 -0.10598 -0.19934 -1.49321 D30 0.88737 -0.00277 -0.11198 -0.10898 -0.22094 0.66643 D31 -1.32771 -0.00227 -0.09219 -0.10121 -0.19341 -1.52111 D32 2.93319 -0.00199 -0.09523 -0.10390 -0.19914 2.73404 D33 3.12616 -0.00048 -0.00213 -0.04263 -0.04486 3.08130 D34 -1.04111 -0.00074 -0.01334 -0.04237 -0.05570 -1.09681 D35 1.03005 -0.00036 -0.00136 -0.04428 -0.04569 0.98436 D36 0.92283 0.00046 -0.00782 -0.01056 -0.01841 0.90442 D37 3.03875 0.00019 -0.01903 -0.01030 -0.02925 3.00950 D38 -1.17328 0.00057 -0.00705 -0.01221 -0.01924 -1.19252 D39 -1.08253 -0.00002 -0.00917 -0.02243 -0.03163 -1.11416 D40 1.03338 -0.00028 -0.02039 -0.02216 -0.04247 0.99092 D41 3.10454 0.00010 -0.00841 -0.02408 -0.03246 3.07208 D42 -1.07646 0.00126 -0.00336 0.05001 0.04660 -1.02986 D43 1.10723 -0.00019 -0.00715 0.02937 0.02224 1.12947 D44 -3.13844 -0.00020 -0.00515 0.03115 0.02605 -3.11239 D45 3.12958 -0.00064 -0.02298 -0.01490 -0.03780 3.09178 D46 1.04136 -0.00039 -0.01593 -0.01634 -0.03237 1.00899 D47 -1.04756 -0.00019 -0.01452 -0.01564 -0.03015 -1.07770 D48 1.03109 0.00053 -0.00605 -0.01539 -0.02134 1.00974 D49 -1.05713 0.00077 0.00101 -0.01682 -0.01591 -1.07304 D50 3.13714 0.00098 0.00242 -0.01613 -0.01369 3.12345 D51 -1.04953 -0.00072 -0.02515 -0.01319 -0.03826 -1.08779 D52 -3.13775 -0.00048 -0.01810 -0.01463 -0.03283 3.11261 D53 1.05652 -0.00027 -0.01669 -0.01393 -0.03061 1.02592 D54 3.11125 0.00133 0.04568 0.06263 0.10822 -3.06371 D55 -1.01637 0.00079 0.03214 0.06495 0.09706 -0.91932 D56 1.04797 0.00150 0.04341 0.06357 0.10709 1.15506 D57 -3.13533 0.00071 0.01649 0.02135 0.03777 -3.09756 D58 -1.06044 -0.00073 0.00197 0.02240 0.02415 -1.03628 D59 1.04827 0.00119 0.01734 0.01909 0.03672 1.08499 Item Value Threshold Converged? Maximum Force 0.021767 0.002500 NO RMS Force 0.002917 0.001667 NO Maximum Displacement 0.650516 0.010000 NO RMS Displacement 0.137991 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531510 0.000000 3 C 2.598737 1.531218 0.000000 4 C 3.943272 2.570222 1.542889 0.000000 5 C 5.014258 3.860114 2.526690 1.533798 0.000000 6 C 6.373863 5.085553 3.900648 2.548975 1.522587 7 O 1.218509 2.393798 3.716264 4.951997 6.136316 8 O 1.332106 2.428943 2.802881 4.274206 4.990189 9 O 2.377525 1.424615 2.382329 3.109423 4.563682 10 O 3.135149 2.408244 1.424628 2.438375 3.163451 11 O 4.690615 3.228002 2.461865 1.422569 2.430747 12 O 4.922815 4.050874 2.890864 2.381459 1.425176 13 O 7.320616 6.182222 4.873747 3.748038 2.349785 14 H 2.113335 1.102131 2.173904 2.699814 3.977564 15 H 2.734469 2.158253 1.092348 2.135766 2.529504 16 H 4.043720 2.647000 2.169437 1.096938 2.145347 17 H 5.241346 4.222121 2.721125 2.158977 1.103264 18 H 6.475119 5.146749 4.212510 2.771824 2.152560 19 H 6.751093 5.374888 4.219022 2.824519 2.169107 20 H 1.860519 3.246006 3.772012 5.244002 5.950453 21 H 2.416648 1.941368 3.220954 3.979253 5.450702 22 H 3.153621 2.359021 1.919861 2.781239 3.799315 23 H 4.885681 3.564284 2.589985 1.931833 2.600136 24 H 5.821391 5.004137 3.778427 3.214091 1.929070 25 H 8.177167 6.976678 5.725623 4.483886 3.205703 6 7 8 9 10 6 C 0.000000 7 O 7.430791 0.000000 8 O 6.465795 2.247811 0.000000 9 O 5.612811 2.776406 3.439979 0.000000 10 O 4.483631 4.175533 3.166613 2.637370 0.000000 11 O 2.887989 5.555837 5.205425 3.119601 2.738950 12 O 2.406928 6.054677 4.692762 5.103627 3.815134 13 O 1.431556 8.444781 7.189846 6.843108 5.358388 14 H 5.030493 2.717402 3.047413 2.084432 3.351998 15 H 4.021956 3.939570 2.469294 3.311554 2.033583 16 H 2.804503 4.919862 4.545473 3.279879 3.346591 17 H 2.140482 6.409697 5.049437 4.818566 2.851529 18 H 1.101100 7.444116 6.701501 5.707164 5.048698 19 H 1.097478 7.765719 6.945939 5.631028 4.551231 20 H 7.428956 2.282010 0.976379 4.123316 4.035290 21 H 6.480618 2.354549 3.660417 0.971545 3.518893 22 H 4.972557 3.990597 3.508874 2.039501 0.973066 23 H 3.168881 5.802311 5.251107 3.372786 2.353643 24 H 2.474193 6.969513 5.472405 6.036817 4.541181 25 H 1.965807 9.272526 8.108411 7.569066 6.216434 11 12 13 14 15 11 O 0.000000 12 O 3.639135 0.000000 13 O 4.214773 2.716884 0.000000 14 H 3.476256 3.994274 6.161625 0.000000 15 H 3.334729 2.374200 4.732423 2.617077 0.000000 16 H 2.022023 2.579114 4.053305 2.313301 2.636823 17 H 2.746845 2.083077 2.588599 4.593270 2.686096 18 H 3.177357 2.667858 2.096150 4.857358 4.357144 19 H 2.594456 3.362590 2.103283 5.420739 4.565769 20 H 6.149521 5.579648 8.117767 3.788755 3.422510 21 H 4.008169 5.880997 7.727224 2.348304 4.036317 22 H 2.686999 4.574608 5.994420 3.345610 2.784796 23 H 0.971552 3.901460 4.316034 4.056315 3.424178 24 H 4.333685 0.970829 2.234473 4.961951 3.204156 25 H 4.785981 3.589439 0.967768 6.887033 5.646905 16 17 18 19 20 16 H 0.000000 17 H 3.053874 0.000000 18 H 2.578227 3.053717 0.000000 19 H 3.214540 2.473777 1.785721 0.000000 20 H 5.471582 5.986888 7.648334 7.921493 0.000000 21 H 3.981688 5.757494 6.482546 6.521025 4.162405 22 H 3.574872 3.585270 5.455712 4.886587 4.303819 23 H 2.815577 2.501618 3.731795 2.749271 6.181431 24 H 3.445529 2.334298 2.836761 3.486434 6.323077 25 H 4.679471 3.484611 2.343186 2.369932 9.042082 21 22 23 24 25 21 H 0.000000 22 H 2.901856 0.000000 23 H 4.313993 2.326262 0.000000 24 H 6.834831 5.350313 4.506569 0.000000 25 H 8.440393 6.790551 4.933168 3.089090 0.000000 Framework group C1[X(C6H12O7)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.926092 -0.597932 -0.235021 2 6 0 1.698140 0.270796 -0.523059 3 6 0 0.442699 -0.045112 0.294681 4 6 0 -0.850052 0.535029 -0.315841 5 6 0 -2.066037 -0.291076 0.121731 6 6 0 -3.385394 0.279704 -0.380042 7 8 0 4.015874 -0.303075 -0.693494 8 8 0 2.711933 -1.674946 0.519092 9 8 0 2.063737 1.617686 -0.237132 10 8 0 0.621903 0.431095 1.625349 11 8 0 -1.032147 1.906295 0.016080 12 8 0 -1.889628 -1.605932 -0.398998 13 8 0 -4.388502 -0.642703 0.058467 14 1 0 1.493400 0.146153 -1.598809 15 1 0 0.309544 -1.127520 0.357038 16 1 0 -0.785760 0.494283 -1.410135 17 1 0 -2.100223 -0.317426 1.224151 18 1 0 -3.358543 0.341683 -1.479068 19 1 0 -3.551483 1.286546 0.023865 20 1 0 3.573872 -2.124997 0.607585 21 1 0 2.912653 1.776990 -0.681953 22 1 0 1.098412 1.273691 1.526211 23 1 0 -1.062103 1.946166 0.986351 24 1 0 -2.700804 -2.088811 -0.172434 25 1 0 -5.247002 -0.342570 -0.272401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6440056 0.3777988 0.3396309 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 900.0201985095 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -762.376087005 A.U. after 13 cycles Convg = 0.4929D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007634332 RMS 0.001272910 Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.42D-01 RLast= 8.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00227 0.00230 0.00247 0.00543 0.00778 Eigenvalues --- 0.01322 0.01331 0.01337 0.01365 0.01561 Eigenvalues --- 0.02069 0.03970 0.04158 0.04218 0.04343 Eigenvalues --- 0.04674 0.04733 0.04880 0.05032 0.05507 Eigenvalues --- 0.05656 0.05890 0.07172 0.07316 0.07552 Eigenvalues --- 0.08681 0.10881 0.13410 0.15238 0.16000 Eigenvalues --- 0.16000 0.16002 0.16090 0.16359 0.16706 Eigenvalues --- 0.17469 0.18390 0.18928 0.19639 0.19828 Eigenvalues --- 0.20922 0.21172 0.23104 0.24956 0.26833 Eigenvalues --- 0.26853 0.27514 0.28469 0.30642 0.34354 Eigenvalues --- 0.34389 0.34419 0.34458 0.34632 0.34731 Eigenvalues --- 0.37333 0.41279 0.41284 0.41346 0.41535 Eigenvalues --- 0.41863 0.51224 0.51284 0.51347 0.51437 Eigenvalues --- 0.51943 0.68021 0.84170 0.995591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.21377 -0.21426 0.23405 -0.14079 -0.09278 Cosine: 0.958 > 0.670 Length: 0.884 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.07655153 RMS(Int)= 0.00465806 Iteration 2 RMS(Cart)= 0.00516408 RMS(Int)= 0.00008213 Iteration 3 RMS(Cart)= 0.00002514 RMS(Int)= 0.00008033 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89413 0.00139 0.01517 0.01039 0.02556 2.91969 R2 2.30265 -0.00421 -0.00167 -0.01069 -0.01236 2.29029 R3 2.51732 0.00763 0.02064 0.01356 0.03420 2.55152 R4 2.89358 0.00185 -0.00438 0.00364 -0.00074 2.89285 R5 2.69213 -0.00039 -0.00074 -0.00222 -0.00295 2.68918 R6 2.08272 -0.00031 0.00156 -0.00059 0.00097 2.08370 R7 2.91564 0.00396 -0.00258 0.01444 0.01186 2.92750 R8 2.69216 0.00124 -0.00093 0.00245 0.00152 2.69368 R9 2.06424 -0.00000 -0.00044 -0.00051 -0.00095 2.06328 R10 2.89846 0.00075 -0.00412 0.00329 -0.00083 2.89763 R11 2.68827 -0.00167 -0.00182 -0.00565 -0.00746 2.68080 R12 2.07291 -0.00043 0.00058 -0.00138 -0.00080 2.07212 R13 2.87727 0.00083 -0.00459 0.00251 -0.00208 2.87519 R14 2.69319 -0.00064 -0.00081 -0.00252 -0.00333 2.68986 R15 2.08487 0.00051 0.00199 0.00226 0.00425 2.08912 R16 2.70525 -0.00027 0.00116 -0.00077 0.00039 2.70564 R17 2.08078 -0.00018 0.00173 -0.00015 0.00158 2.08235 R18 2.07393 -0.00039 0.00101 -0.00143 -0.00042 2.07351 R19 1.84509 0.00088 0.01836 0.00321 0.02157 1.86665 R20 1.83595 0.00100 -0.00152 0.00191 0.00039 1.83635 R21 1.83883 0.00168 -0.00096 0.00368 0.00272 1.84155 R22 1.83597 0.00117 -0.00134 0.00252 0.00118 1.83714 R23 1.83460 0.00107 -0.00160 0.00218 0.00058 1.83518 R24 1.82882 0.00041 -0.00235 0.00068 -0.00167 1.82715 A1 2.10489 0.00088 0.00142 0.01270 0.01410 2.11899 A2 2.02215 -0.00025 -0.01286 -0.00469 -0.01756 2.00459 A3 2.15607 -0.00063 0.01143 -0.00794 0.00347 2.15954 A4 2.02630 -0.00033 -0.00044 0.00003 -0.00048 2.02582 A5 1.86793 0.00014 -0.00233 0.00294 0.00052 1.86845 A6 1.84250 0.00005 -0.00350 -0.00541 -0.00887 1.83362 A7 1.87369 0.00065 -0.00430 0.00047 -0.00390 1.86979 A8 1.92370 -0.00001 0.00541 0.00271 0.00814 1.93184 A9 1.92890 -0.00054 0.00566 -0.00082 0.00487 1.93376 A10 1.98021 0.00082 -0.00395 -0.00156 -0.00553 1.97469 A11 1.90363 0.00218 -0.00074 0.01144 0.01054 1.91418 A12 1.91226 -0.00199 0.00441 -0.01185 -0.00746 1.90480 A13 1.92763 -0.00296 -0.00136 -0.01908 -0.02045 1.90719 A14 1.86820 0.00162 -0.00003 0.01770 0.01777 1.88597 A15 1.86841 0.00026 0.00219 0.00352 0.00579 1.87420 A16 1.92715 0.00015 -0.00765 -0.00338 -0.01104 1.91611 A17 1.95776 -0.00246 0.00222 -0.02053 -0.01828 1.93948 A18 1.90887 0.00163 0.00391 0.02054 0.02441 1.93328 A19 1.92958 0.00182 0.00126 0.01165 0.01281 1.94239 A20 1.88710 -0.00124 -0.00026 -0.00869 -0.00890 1.87820 A21 1.85050 0.00013 0.00100 0.00119 0.00224 1.85274 A22 1.97257 -0.00011 -0.00290 -0.00114 -0.00408 1.96848 A23 1.86977 -0.00006 -0.00474 -0.00357 -0.00832 1.86145 A24 1.89916 0.00008 0.00020 -0.00071 -0.00045 1.89871 A25 1.90997 0.00028 0.00118 0.00152 0.00250 1.91246 A26 1.88747 -0.00004 0.00106 0.00002 0.00100 1.88847 A27 1.92506 -0.00015 0.00568 0.00404 0.00969 1.93475 A28 1.83868 0.00065 -0.01042 -0.00016 -0.01061 1.82807 A29 1.90594 -0.00016 -0.00256 -0.00320 -0.00577 1.90016 A30 1.93239 -0.00017 0.00045 -0.00044 0.00020 1.93259 A31 1.93809 -0.00019 0.00442 -0.00044 0.00356 1.94166 A32 1.95233 -0.00021 0.00792 0.00376 0.01158 1.96391 A33 1.89588 0.00008 0.00030 0.00028 0.00037 1.89625 A34 1.85673 0.00115 -0.02714 -0.01280 -0.03994 1.81679 A35 1.86227 -0.00023 0.00226 -0.00004 0.00222 1.86449 A36 1.82956 0.00032 -0.00284 0.00118 -0.00166 1.82790 A37 1.85097 -0.00228 -0.00152 -0.01623 -0.01776 1.83321 A38 1.84439 -0.00047 -0.00034 -0.00362 -0.00395 1.84044 A39 1.89341 -0.00006 0.00608 0.00475 0.01082 1.90423 D1 -2.95956 0.00119 0.02909 0.14953 0.17862 -2.78094 D2 -0.86821 0.00191 0.02138 0.15232 0.17371 -0.69450 D3 1.18715 0.00138 0.02505 0.15012 0.17518 1.36233 D4 0.19477 0.00113 0.03350 0.14367 0.17716 0.37194 D5 2.28613 0.00185 0.02580 0.14647 0.17225 2.45838 D6 -1.94170 0.00132 0.02947 0.14426 0.17373 -1.76797 D7 3.13361 -0.00021 -0.00289 -0.00454 -0.00746 3.12614 D8 0.00518 -0.00029 0.00169 -0.01075 -0.00904 -0.00386 D9 -2.83096 -0.00086 0.03814 -0.02074 0.01743 -2.81353 D10 1.29558 0.00076 0.04336 -0.00347 0.03992 1.33550 D11 -0.74437 0.00033 0.03871 -0.00755 0.03116 -0.71320 D12 1.36399 -0.00131 0.04484 -0.02488 0.01995 1.38394 D13 -0.79265 0.00032 0.05006 -0.00761 0.04244 -0.75022 D14 -2.83260 -0.00011 0.04541 -0.01169 0.03368 -2.79892 D15 -0.73785 -0.00104 0.03743 -0.02574 0.01170 -0.72614 D16 -2.89449 0.00058 0.04265 -0.00848 0.03419 -2.86030 D17 1.34875 0.00015 0.03801 -0.01255 0.02544 1.37418 D18 0.84831 -0.00140 -0.03387 -0.14722 -0.18116 0.66715 D19 3.03503 -0.00134 -0.03865 -0.14514 -0.18375 2.85128 D20 -1.14962 -0.00126 -0.03139 -0.14204 -0.17342 -1.32304 D21 2.69288 -0.00092 -0.05595 0.03295 -0.02311 2.66977 D22 -1.42962 -0.00021 -0.05827 0.03079 -0.02746 -1.45708 D23 0.61835 -0.00050 -0.05337 0.03296 -0.02042 0.59793 D24 -1.44685 0.00029 -0.06088 0.03236 -0.02852 -1.47537 D25 0.71385 0.00100 -0.06319 0.03019 -0.03287 0.68098 D26 2.76181 0.00071 -0.05830 0.03237 -0.02583 2.73598 D27 0.58131 -0.00004 -0.05900 0.03655 -0.02256 0.55875 D28 2.74201 0.00066 -0.06132 0.03439 -0.02691 2.71509 D29 -1.49321 0.00038 -0.05642 0.03656 -0.01987 -1.51309 D30 0.66643 0.00022 -0.05635 -0.07239 -0.12879 0.53764 D31 -1.52111 -0.00031 -0.04985 -0.06531 -0.11511 -1.63623 D32 2.73404 -0.00083 -0.05033 -0.07834 -0.12866 2.60539 D33 3.08130 -0.00107 -0.00767 0.01080 0.00302 3.08432 D34 -1.09681 -0.00083 -0.01149 0.00960 -0.00190 -1.09870 D35 0.98436 -0.00100 -0.00727 0.01200 0.00468 0.98904 D36 0.90442 0.00068 -0.00597 0.03127 0.02526 0.92968 D37 3.00950 0.00092 -0.00979 0.03007 0.02034 3.02984 D38 -1.19252 0.00075 -0.00557 0.03247 0.02692 -1.16560 D39 -1.11416 0.00024 -0.00770 0.02850 0.02079 -1.09338 D40 0.99092 0.00048 -0.01152 0.02730 0.01587 1.00678 D41 3.07208 0.00031 -0.00730 0.02970 0.02244 3.09452 D42 -1.02986 0.00185 0.01098 0.14774 0.15874 -0.87112 D43 1.12947 0.00161 0.00356 0.13714 0.14066 1.27013 D44 -3.11239 0.00116 0.00447 0.13349 0.13799 -2.97440 D45 3.09178 -0.00005 -0.01067 -0.04484 -0.05545 3.03633 D46 1.00899 -0.00011 -0.00823 -0.04260 -0.05094 0.95805 D47 -1.07770 -0.00000 -0.00724 -0.04065 -0.04788 -1.12558 D48 1.00974 -0.00009 -0.00351 -0.04065 -0.04406 0.96569 D49 -1.07304 -0.00015 -0.00106 -0.03841 -0.03955 -1.11259 D50 3.12345 -0.00004 -0.00007 -0.03646 -0.03649 3.08696 D51 -1.08779 -0.00006 -0.01153 -0.04644 -0.05790 -1.14569 D52 3.11261 -0.00011 -0.00908 -0.04420 -0.05339 3.05922 D53 1.02592 -0.00001 -0.00809 -0.04226 -0.05033 0.97558 D54 -3.06371 0.00073 0.02845 0.08618 0.11459 -2.94912 D55 -0.91932 0.00072 0.02257 0.08349 0.10599 -0.81333 D56 1.15506 0.00076 0.02773 0.08690 0.11474 1.26981 D57 -3.09756 0.00034 0.01013 0.03781 0.04788 -3.04969 D58 -1.03628 0.00043 0.00330 0.03368 0.03669 -0.99959 D59 1.08499 0.00026 0.01124 0.03636 0.04794 1.13293 Item Value Threshold Converged? Maximum Force 0.007634 0.002500 NO RMS Force 0.001273 0.001667 YES Maximum Displacement 0.316934 0.010000 NO RMS Displacement 0.076257 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545034 0.000000 3 C 2.609498 1.530828 0.000000 4 C 3.955158 2.570475 1.549165 0.000000 5 C 5.006758 3.848295 2.521746 1.533358 0.000000 6 C 6.367957 5.075656 3.896419 2.544244 1.521485 7 O 1.211970 2.409926 3.706970 4.968910 6.137782 8 O 1.350206 2.442096 2.830344 4.268375 4.946472 9 O 2.387854 1.423052 2.377368 3.115515 4.564743 10 O 3.177078 2.417559 1.425432 2.426843 3.157102 11 O 4.699334 3.224323 2.448760 1.418619 2.437895 12 O 4.882146 4.013115 2.873341 2.372397 1.423414 13 O 7.284256 6.150208 4.857528 3.735989 2.339536 14 H 2.118536 1.102644 2.179863 2.700449 3.964664 15 H 2.723650 2.152074 1.091843 2.154220 2.532058 16 H 4.071879 2.663941 2.192478 1.096518 2.138001 17 H 5.239070 4.214417 2.714775 2.159922 1.105515 18 H 6.446942 5.109271 4.189084 2.738576 2.147961 19 H 6.775962 5.396437 4.230353 2.840899 2.168113 20 H 1.856980 3.253845 3.798326 5.247675 5.924306 21 H 2.354379 1.941658 3.202825 4.024002 5.474640 22 H 3.118516 2.328598 1.920408 2.824771 3.852939 23 H 4.774601 3.447647 2.488226 1.916545 2.662759 24 H 5.805488 4.979860 3.787970 3.199158 1.925015 25 H 8.140988 6.947854 5.714557 4.477306 3.199498 6 7 8 9 10 6 C 0.000000 7 O 7.443950 0.000000 8 O 6.412929 2.260395 0.000000 9 O 5.621045 2.736255 3.512492 0.000000 10 O 4.470146 4.133412 3.328647 2.623887 0.000000 11 O 2.907659 5.545550 5.233412 3.125228 2.683350 12 O 2.406720 6.049648 4.568092 5.077676 3.813962 13 O 1.431761 8.427715 7.094620 6.842029 5.361016 14 H 5.017432 2.795499 2.983483 2.086895 3.359631 15 H 4.025915 3.929706 2.425969 3.298840 2.038127 16 H 2.781511 4.988413 4.515461 3.296069 3.346298 17 H 2.141929 6.388828 5.048028 4.821847 2.846745 18 H 1.101935 7.454043 6.610836 5.677177 5.010359 19 H 1.097255 7.796864 6.942449 5.676019 4.536534 20 H 7.393495 2.264340 0.987791 4.172238 4.174050 21 H 6.536971 2.240525 3.645295 0.971752 3.447936 22 H 5.038210 3.849391 3.607439 1.997984 0.974506 23 H 3.294940 5.636247 5.206551 3.246840 2.187607 24 H 2.427280 6.982906 5.386434 6.024311 4.588658 25 H 1.972554 9.260809 8.005976 7.579570 6.227880 11 12 13 14 15 11 O 0.000000 12 O 3.636381 0.000000 13 O 4.244111 2.680597 0.000000 14 H 3.480671 3.953164 6.114858 0.000000 15 H 3.329332 2.371644 4.712012 2.627338 0.000000 16 H 2.019999 2.568075 4.009588 2.331898 2.681069 17 H 2.744729 2.090115 2.607402 4.585336 2.677185 18 H 3.158198 2.682151 2.099471 4.817893 4.360617 19 H 2.643516 3.361109 2.111282 5.445061 4.574465 20 H 6.175325 5.486024 8.041693 3.738045 3.399172 21 H 4.062008 5.873029 7.756769 2.418699 3.998160 22 H 2.725276 4.595771 6.071957 3.326007 2.767698 23 H 0.972174 3.926433 4.469006 3.966818 3.346437 24 H 4.326594 0.971138 2.152719 4.912441 3.238193 25 H 4.835255 3.544894 0.966885 6.838081 5.627238 16 17 18 19 20 16 H 0.000000 17 H 3.050676 0.000000 18 H 2.523068 3.052130 0.000000 19 H 3.221016 2.456285 1.786455 0.000000 20 H 5.458872 5.996357 7.578634 7.929121 0.000000 21 H 4.074728 5.755928 6.524859 6.617336 4.109286 22 H 3.610789 3.647705 5.479873 4.976688 4.365200 23 H 2.800909 2.561028 3.804007 2.920999 6.123667 24 H 3.396413 2.382936 2.787747 3.443545 6.268931 25 H 4.632148 3.510131 2.342426 2.404014 8.957152 21 22 23 24 25 21 H 0.000000 22 H 2.778877 0.000000 23 H 4.200492 2.247118 0.000000 24 H 6.835344 5.417325 4.570077 0.000000 25 H 8.491360 6.886049 5.121728 2.982729 0.000000 Framework group C1[X(C6H12O7)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915454 -0.630710 -0.221892 2 6 0 1.686240 0.251020 -0.536081 3 6 0 0.438985 -0.006187 0.313409 4 6 0 -0.858266 0.548890 -0.326075 5 6 0 -2.064024 -0.268043 0.153463 6 6 0 -3.386730 0.269729 -0.372052 7 8 0 4.033906 -0.293169 -0.544386 8 8 0 2.635921 -1.787733 0.415459 9 8 0 2.073825 1.602033 -0.313330 10 8 0 0.610916 0.570932 1.605396 11 8 0 -1.021952 1.927783 -0.035660 12 8 0 -1.869100 -1.597362 -0.316668 13 8 0 -4.363428 -0.687427 0.052039 14 1 0 1.473320 0.075758 -1.603682 15 1 0 0.315062 -1.082256 0.450666 16 1 0 -0.817570 0.470045 -1.418997 17 1 0 -2.095129 -0.241935 1.258231 18 1 0 -3.336120 0.328440 -1.471257 19 1 0 -3.582640 1.273978 0.024272 20 1 0 3.516356 -2.222918 0.521187 21 1 0 2.989577 1.687360 -0.627051 22 1 0 1.182943 1.345722 1.456578 23 1 0 -0.900684 1.999041 0.926286 24 1 0 -2.712878 -2.052688 -0.162312 25 1 0 -5.222902 -0.449207 -0.321354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6218906 0.3823283 0.3396667 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 900.4199499081 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -762.378867504 A.U. after 13 cycles Convg = 0.3747D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008389089 RMS 0.001643583 Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 6.94D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00227 0.00234 0.00242 0.00317 0.00633 Eigenvalues --- 0.01323 0.01331 0.01364 0.01377 0.01526 Eigenvalues --- 0.02105 0.03969 0.04226 0.04261 0.04486 Eigenvalues --- 0.04696 0.04728 0.04920 0.05088 0.05567 Eigenvalues --- 0.05666 0.05951 0.07142 0.07271 0.07517 Eigenvalues --- 0.08725 0.10818 0.13361 0.15960 0.16000 Eigenvalues --- 0.16002 0.16022 0.16251 0.16607 0.17108 Eigenvalues --- 0.17720 0.18713 0.19250 0.19625 0.20561 Eigenvalues --- 0.20887 0.21394 0.23503 0.25298 0.26831 Eigenvalues --- 0.26897 0.27577 0.28438 0.30425 0.34361 Eigenvalues --- 0.34390 0.34430 0.34498 0.34634 0.34721 Eigenvalues --- 0.39431 0.41237 0.41281 0.41346 0.41525 Eigenvalues --- 0.41869 0.51226 0.51298 0.51366 0.51442 Eigenvalues --- 0.51890 0.75845 0.84446 0.996701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.48082 -0.33531 -0.52975 0.75054 -0.33384 DIIS coeff's: -0.03246 Cosine: 0.962 > 0.620 Length: 1.011 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.08023054 RMS(Int)= 0.02605283 Iteration 2 RMS(Cart)= 0.03763943 RMS(Int)= 0.00148051 Iteration 3 RMS(Cart)= 0.00213390 RMS(Int)= 0.00010284 Iteration 4 RMS(Cart)= 0.00000551 RMS(Int)= 0.00010280 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010280 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91969 -0.00506 0.01023 -0.00098 0.00925 2.92894 R2 2.29029 0.00216 -0.00388 -0.00370 -0.00758 2.28271 R3 2.55152 -0.00493 0.01545 0.00904 0.02448 2.57600 R4 2.89285 0.00256 0.00448 -0.00102 0.00345 2.89630 R5 2.68918 -0.00042 -0.00077 -0.00359 -0.00436 2.68482 R6 2.08370 -0.00038 0.00015 0.00043 0.00058 2.08427 R7 2.92750 0.00284 0.00928 0.00848 0.01776 2.94526 R8 2.69368 0.00087 0.00176 0.00174 0.00350 2.69718 R9 2.06328 -0.00003 -0.00023 -0.00073 -0.00096 2.06232 R10 2.89763 0.00169 0.00005 0.00308 0.00312 2.90075 R11 2.68080 -0.00024 -0.00386 -0.00151 -0.00536 2.67544 R12 2.07212 -0.00020 -0.00050 -0.00039 -0.00089 2.07123 R13 2.87519 0.00244 0.00017 0.00486 0.00503 2.88022 R14 2.68986 -0.00022 -0.00150 -0.00163 -0.00313 2.68674 R15 2.08912 -0.00083 0.00186 -0.00105 0.00081 2.08993 R16 2.70564 -0.00038 0.00010 -0.00000 0.00010 2.70574 R17 2.08235 -0.00054 0.00045 0.00006 0.00050 2.08286 R18 2.07351 -0.00053 -0.00027 -0.00124 -0.00151 2.07200 R19 1.86665 -0.00839 0.00968 -0.00183 0.00784 1.87450 R20 1.83635 0.00198 0.00063 0.00361 0.00425 1.84059 R21 1.84155 0.00161 0.00177 0.00315 0.00492 1.84647 R22 1.83714 0.00167 0.00083 0.00329 0.00411 1.84126 R23 1.83518 0.00148 0.00064 0.00229 0.00293 1.83811 R24 1.82715 0.00127 -0.00055 0.00117 0.00063 1.82777 A1 2.11899 -0.00008 0.00241 0.00952 0.01143 2.13043 A2 2.00459 0.00189 -0.00542 -0.00855 -0.01446 1.99013 A3 2.15954 -0.00182 0.00301 -0.00149 0.00103 2.16058 A4 2.02582 -0.00214 0.00108 -0.01653 -0.01538 2.01044 A5 1.86845 -0.00049 -0.00049 0.00248 0.00225 1.87070 A6 1.83362 0.00175 -0.00516 0.00704 0.00175 1.83537 A7 1.86979 0.00306 0.00430 0.01219 0.01656 1.88635 A8 1.93184 -0.00106 0.00141 -0.00997 -0.00874 1.92310 A9 1.93376 -0.00126 -0.00162 0.00551 0.00378 1.93755 A10 1.97469 0.00193 0.00370 -0.00201 0.00183 1.97652 A11 1.91418 -0.00139 0.00862 -0.01558 -0.00671 1.90747 A12 1.90480 -0.00066 -0.01007 0.00215 -0.00807 1.89673 A13 1.90719 -0.00011 -0.01306 0.01075 -0.00199 1.90520 A14 1.88597 -0.00038 0.00724 0.00268 0.00983 1.89580 A15 1.87420 0.00056 0.00298 0.00253 0.00551 1.87971 A16 1.91611 0.00185 -0.00488 0.00269 -0.00226 1.91384 A17 1.93948 -0.00023 -0.00876 0.00807 -0.00073 1.93875 A18 1.93328 -0.00096 0.01377 -0.01241 0.00134 1.93462 A19 1.94239 -0.00128 0.00266 0.00252 0.00513 1.94752 A20 1.87820 -0.00017 -0.00480 -0.00286 -0.00764 1.87056 A21 1.85274 0.00070 0.00276 0.00134 0.00416 1.85690 A22 1.96848 -0.00096 -0.00112 -0.01139 -0.01247 1.95601 A23 1.86145 0.00126 -0.00198 0.00310 0.00116 1.86261 A24 1.89871 0.00015 -0.00006 -0.00039 -0.00048 1.89823 A25 1.91246 -0.00003 0.00198 0.00283 0.00483 1.91729 A26 1.88847 0.00036 0.00002 0.00183 0.00180 1.89027 A27 1.93475 -0.00081 0.00111 0.00412 0.00520 1.93994 A28 1.82807 0.00422 -0.00243 0.01038 0.00796 1.83603 A29 1.90016 0.00029 -0.00155 0.00551 0.00398 1.90414 A30 1.93259 -0.00096 -0.00015 -0.00738 -0.00752 1.92508 A31 1.94166 -0.00167 0.00146 -0.00319 -0.00174 1.93992 A32 1.96391 -0.00207 0.00274 -0.00459 -0.00186 1.96205 A33 1.89625 0.00031 -0.00028 -0.00028 -0.00057 1.89568 A34 1.81679 0.00741 -0.00832 0.01307 0.00475 1.82154 A35 1.86449 -0.00115 0.00069 -0.01001 -0.00933 1.85517 A36 1.82790 -0.00014 -0.00084 0.00226 0.00142 1.82932 A37 1.83321 -0.00093 -0.01077 -0.00131 -0.01209 1.82113 A38 1.84044 -0.00048 -0.00216 -0.00412 -0.00628 1.83416 A39 1.90423 -0.00142 0.00283 -0.00145 0.00137 1.90560 D1 -2.78094 -0.00011 0.07893 0.18622 0.26510 -2.51584 D2 -0.69450 0.00209 0.08498 0.19323 0.27817 -0.41633 D3 1.36233 0.00128 0.08032 0.20414 0.28443 1.64676 D4 0.37194 0.00081 0.08513 0.23503 0.32020 0.69214 D5 2.45838 0.00301 0.09119 0.24204 0.33327 2.79165 D6 -1.76797 0.00220 0.08653 0.25295 0.33953 -1.42844 D7 3.12614 -0.00076 -0.00784 -0.03671 -0.04439 3.08175 D8 -0.00386 0.00016 -0.00142 0.01330 0.01172 0.00786 D9 -2.81353 -0.00014 0.04071 -0.01904 0.02149 -2.79204 D10 1.33550 -0.00032 0.04782 -0.02012 0.02767 1.36317 D11 -0.71320 0.00019 0.04505 -0.01546 0.02950 -0.68371 D12 1.38394 -0.00041 0.03706 -0.02077 0.01629 1.40024 D13 -0.75022 -0.00060 0.04417 -0.02184 0.02248 -0.72774 D14 -2.79892 -0.00009 0.04140 -0.01718 0.02430 -2.77462 D15 -0.72614 -0.00017 0.03580 -0.02926 0.00648 -0.71966 D16 -2.86030 -0.00035 0.04291 -0.03033 0.01267 -2.84763 D17 1.37418 0.00016 0.04013 -0.02567 0.01449 1.38867 D18 0.66715 -0.00002 -0.08803 -0.14431 -0.23233 0.43482 D19 2.85128 -0.00107 -0.08409 -0.15549 -0.23965 2.61163 D20 -1.32304 -0.00119 -0.08086 -0.15679 -0.23759 -1.56063 D21 2.66977 0.00067 -0.01584 0.01845 0.00265 2.67242 D22 -1.45708 0.00018 -0.02208 0.02909 0.00709 -1.44999 D23 0.59793 0.00031 -0.01535 0.02795 0.01266 0.61059 D24 -1.47537 0.00013 -0.01099 0.00487 -0.00616 -1.48152 D25 0.68098 -0.00035 -0.01722 0.01552 -0.00172 0.67926 D26 2.73598 -0.00023 -0.01050 0.01438 0.00385 2.73984 D27 0.55875 0.00053 -0.01030 0.01516 0.00481 0.56356 D28 2.71509 0.00004 -0.01654 0.02580 0.00925 2.72434 D29 -1.51309 0.00017 -0.00981 0.02467 0.01482 -1.49826 D30 0.53764 0.00085 -0.03612 -0.10431 -0.14045 0.39718 D31 -1.63623 -0.00058 -0.03837 -0.09859 -0.13695 -1.77318 D32 2.60539 -0.00038 -0.04177 -0.10885 -0.15062 2.45477 D33 3.08432 -0.00006 -0.00106 -0.03075 -0.03181 3.05251 D34 -1.09870 0.00017 -0.00048 -0.03195 -0.03245 -1.13115 D35 0.98904 -0.00000 -0.00033 -0.02554 -0.02589 0.96315 D36 0.92968 -0.00019 0.01186 -0.04467 -0.03281 0.89688 D37 3.02984 0.00003 0.01244 -0.04587 -0.03345 2.99640 D38 -1.16560 -0.00014 0.01260 -0.03946 -0.02689 -1.19249 D39 -1.09338 -0.00024 0.00985 -0.04596 -0.03607 -1.12945 D40 1.00678 -0.00002 0.01043 -0.04716 -0.03671 0.97007 D41 3.09452 -0.00019 0.01058 -0.04075 -0.03015 3.06437 D42 -0.87112 0.00033 0.08614 0.11844 0.20455 -0.66657 D43 1.27013 0.00164 0.07530 0.12942 0.20475 1.47488 D44 -2.97440 0.00118 0.07264 0.12810 0.20075 -2.77365 D45 3.03633 0.00076 -0.02094 0.04092 0.01997 3.05630 D46 0.95805 0.00030 -0.02064 0.03635 0.01570 0.97375 D47 -1.12558 0.00032 -0.01924 0.03771 0.01847 -1.10712 D48 0.96569 -0.00019 -0.01916 0.04235 0.02320 0.98889 D49 -1.11259 -0.00065 -0.01887 0.03778 0.01892 -1.09367 D50 3.08696 -0.00064 -0.01746 0.03914 0.02169 3.10865 D51 -1.14569 0.00059 -0.02170 0.03453 0.01282 -1.13287 D52 3.05922 0.00013 -0.02141 0.02996 0.00854 3.06776 D53 0.97558 0.00015 -0.02000 0.03132 0.01131 0.98690 D54 -2.94912 0.00050 0.05016 0.07027 0.12047 -2.82865 D55 -0.81333 0.00009 0.04889 0.06002 0.10888 -0.70444 D56 1.26981 0.00001 0.05087 0.06665 0.11751 1.38731 D57 -3.04969 -0.00028 0.02120 0.03514 0.05634 -2.99334 D58 -0.99959 0.00166 0.01877 0.04604 0.06479 -0.93480 D59 1.13293 -0.00066 0.02141 0.04002 0.06144 1.19438 Item Value Threshold Converged? Maximum Force 0.008389 0.002500 NO RMS Force 0.001644 0.001667 YES Maximum Displacement 0.599814 0.010000 NO RMS Displacement 0.109331 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549930 0.000000 3 C 2.602581 1.532655 0.000000 4 C 3.959006 2.581418 1.558562 0.000000 5 C 5.000858 3.858172 2.528792 1.535012 0.000000 6 C 6.367571 5.085187 3.899531 2.537227 1.524149 7 O 1.207960 2.418535 3.654940 4.971693 6.123831 8 O 1.363163 2.445597 2.901266 4.267433 4.936547 9 O 2.392048 1.420747 2.391467 3.149553 4.595825 10 O 3.177891 2.414845 1.427286 2.434433 3.166757 11 O 4.707879 3.228516 2.453770 1.415781 2.441239 12 O 4.887953 4.035420 2.898191 2.373475 1.421760 13 O 7.298913 6.175539 4.875560 3.739191 2.348880 14 H 2.124347 1.102949 2.175351 2.699141 3.965570 15 H 2.692274 2.147365 1.091333 2.169415 2.550340 16 H 4.078971 2.681242 2.201413 1.096048 2.133361 17 H 5.214880 4.209925 2.706974 2.161327 1.105944 18 H 6.465728 5.135030 4.205862 2.738949 2.153423 19 H 6.750306 5.377777 4.206790 2.815940 2.164426 20 H 1.874350 3.265324 3.850731 5.250273 5.911662 21 H 2.277339 1.934856 3.170919 4.078272 5.503100 22 H 3.037080 2.287352 1.924831 2.899817 3.924363 23 H 4.635423 3.301711 2.401371 1.907158 2.758074 24 H 5.832713 5.007500 3.830967 3.185965 1.920297 25 H 8.145784 6.962527 5.726215 4.472826 3.205402 6 7 8 9 10 6 C 0.000000 7 O 7.452016 0.000000 8 O 6.384591 2.269149 0.000000 9 O 5.646252 2.676875 3.597435 0.000000 10 O 4.461869 3.992825 3.568902 2.626829 0.000000 11 O 2.883854 5.521887 5.294031 3.161214 2.687758 12 O 2.411690 6.082861 4.494670 5.112253 3.849728 13 O 1.431817 8.445569 7.084705 6.876488 5.366713 14 H 5.024798 2.914653 2.834709 2.087781 3.353060 15 H 4.049276 3.868850 2.440134 3.300934 2.043349 16 H 2.782017 5.056303 4.417627 3.338860 3.354257 17 H 2.145910 6.310562 5.099740 4.843057 2.847452 18 H 1.102202 7.520613 6.540506 5.715932 5.013214 19 H 1.096455 7.755203 6.933770 5.674193 4.495892 20 H 7.368303 2.281551 0.991942 4.251275 4.366444 21 H 6.594025 2.100170 3.623424 0.973999 3.342600 22 H 5.111693 3.600247 3.766156 1.983920 0.977108 23 H 3.404285 5.396573 5.229048 3.089253 2.093167 24 H 2.385957 7.033338 5.351914 6.060820 4.661833 25 H 1.973755 9.279362 7.970039 7.607601 6.234281 11 12 13 14 15 11 O 0.000000 12 O 3.634603 0.000000 13 O 4.225778 2.709569 0.000000 14 H 3.471285 3.959334 6.138970 0.000000 15 H 3.339333 2.418392 4.755750 2.621562 0.000000 16 H 2.020300 2.545818 4.016161 2.337901 2.691052 17 H 2.761672 2.092657 2.613311 4.573787 2.672219 18 H 3.133410 2.683186 2.098509 4.842408 4.398115 19 H 2.599617 3.360679 2.109430 5.427838 4.571727 20 H 6.233441 5.421403 8.031318 3.634432 3.396407 21 H 4.130012 5.905186 7.805873 2.506102 3.936312 22 H 2.842512 4.654059 6.146244 3.301325 2.743672 23 H 0.974351 3.990763 4.597196 3.828583 3.303944 24 H 4.306573 0.972686 2.154671 4.905603 3.320524 25 H 4.814769 3.552092 0.967216 6.846873 5.662927 16 17 18 19 20 16 H 0.000000 17 H 3.046830 0.000000 18 H 2.532484 3.057922 0.000000 19 H 3.212479 2.457717 1.785657 0.000000 20 H 5.384915 6.028356 7.522857 7.918363 0.000000 21 H 4.189833 5.734683 6.631271 6.646551 4.075602 22 H 3.677433 3.712249 5.561145 5.035583 4.473473 23 H 2.777780 2.692465 3.883247 3.030049 6.123077 24 H 3.334218 2.427749 2.705123 3.416433 6.242577 25 H 4.624190 3.527707 2.320899 2.424944 8.923239 21 22 23 24 25 21 H 0.000000 22 H 2.620231 0.000000 23 H 4.025816 2.220074 0.000000 24 H 6.869553 5.508670 4.666464 0.000000 25 H 8.548184 6.967630 5.260630 2.944555 0.000000 Framework group C1[X(C6H12O7)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.913619 0.640706 -0.167017 2 6 0 -1.694236 -0.240516 -0.539623 3 6 0 -0.445690 -0.024811 0.322719 4 6 0 0.864680 -0.526591 -0.355707 5 6 0 2.061562 0.271751 0.179443 6 6 0 3.387553 -0.257086 -0.354511 7 8 0 -4.047594 0.231322 -0.242322 8 8 0 -2.590851 1.922326 0.166875 9 8 0 -2.097536 -1.595685 -0.400379 10 8 0 -0.613345 -0.695719 1.571287 11 8 0 1.038090 -1.918217 -0.161429 12 8 0 1.875136 1.617849 -0.238487 13 8 0 4.379008 0.652233 0.135649 14 1 0 -1.475302 0.000695 -1.593370 15 1 0 -0.344309 1.041813 0.530192 16 1 0 0.828254 -0.367755 -1.439573 17 1 0 2.075838 0.194757 1.282612 18 1 0 3.358279 -0.257423 -1.456323 19 1 0 3.554524 -1.284036 -0.008524 20 1 0 -3.465492 2.364524 0.319888 21 1 0 -3.065251 -1.605482 -0.510410 22 1 0 -1.280279 -1.387819 1.395399 23 1 0 0.729443 -2.075090 0.749333 24 1 0 2.750390 2.033303 -0.152202 25 1 0 5.229146 0.448927 -0.278403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6109335 0.3835523 0.3367301 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 898.9116016046 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -762.381634803 A.U. after 15 cycles Convg = 0.4764D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014625931 RMS 0.002326363 Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 9.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00177 0.00232 0.00245 0.00319 0.00620 Eigenvalues --- 0.01322 0.01331 0.01365 0.01470 0.01513 Eigenvalues --- 0.02256 0.03969 0.04235 0.04351 0.04499 Eigenvalues --- 0.04733 0.04791 0.04977 0.05144 0.05549 Eigenvalues --- 0.05674 0.05946 0.07144 0.07196 0.07569 Eigenvalues --- 0.08602 0.10862 0.13396 0.15985 0.16000 Eigenvalues --- 0.16012 0.16077 0.16097 0.16464 0.16933 Eigenvalues --- 0.17516 0.18654 0.19253 0.19688 0.20134 Eigenvalues --- 0.20889 0.21280 0.22985 0.25180 0.26816 Eigenvalues --- 0.27349 0.27598 0.28237 0.30736 0.34371 Eigenvalues --- 0.34411 0.34435 0.34493 0.34635 0.34730 Eigenvalues --- 0.38434 0.41211 0.41292 0.41390 0.41564 Eigenvalues --- 0.41858 0.51225 0.51288 0.51353 0.51445 Eigenvalues --- 0.51647 0.74014 0.85896 0.998571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.19526 -0.10296 -0.30956 -0.03798 0.77463 DIIS coeff's: -0.55929 0.03989 Cosine: 0.924 > 0.560 Length: 1.069 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.12129482 RMS(Int)= 0.02324869 Iteration 2 RMS(Cart)= 0.03096457 RMS(Int)= 0.00116642 Iteration 3 RMS(Cart)= 0.00139143 RMS(Int)= 0.00011564 Iteration 4 RMS(Cart)= 0.00000219 RMS(Int)= 0.00011563 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011563 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92894 -0.00886 -0.00833 -0.01422 -0.02255 2.90639 R2 2.28271 0.00682 0.00078 0.00396 0.00474 2.28745 R3 2.57600 -0.01463 -0.00914 0.00277 -0.00637 2.56963 R4 2.89630 0.00330 0.00594 0.00599 0.01193 2.90823 R5 2.68482 -0.00112 0.00009 -0.00623 -0.00614 2.67869 R6 2.08427 -0.00068 -0.00101 -0.00065 -0.00166 2.08261 R7 2.94526 -0.00288 0.00834 -0.01228 -0.00394 2.94132 R8 2.69718 0.00004 0.00287 -0.00060 0.00226 2.69944 R9 2.06232 0.00069 0.00041 0.00156 0.00197 2.06429 R10 2.90075 0.00158 0.00278 0.00372 0.00650 2.90725 R11 2.67544 0.00033 0.00048 -0.00169 -0.00121 2.67423 R12 2.07123 0.00056 -0.00072 0.00217 0.00146 2.07269 R13 2.88022 0.00011 0.00382 -0.00275 0.00107 2.88129 R14 2.68674 0.00079 0.00014 0.00062 0.00076 2.68750 R15 2.08993 -0.00138 -0.00114 -0.00290 -0.00404 2.08590 R16 2.70574 -0.00036 -0.00058 -0.00005 -0.00063 2.70511 R17 2.08286 -0.00064 -0.00107 -0.00040 -0.00147 2.08139 R18 2.07200 -0.00024 -0.00095 -0.00047 -0.00142 2.07058 R19 1.87450 -0.01254 -0.01053 -0.00560 -0.01613 1.85837 R20 1.84059 0.00183 0.00193 0.00470 0.00664 1.84723 R21 1.84647 0.00037 0.00172 0.00180 0.00353 1.84999 R22 1.84126 0.00095 0.00166 0.00294 0.00460 1.84585 R23 1.83811 0.00059 0.00164 0.00126 0.00291 1.84102 R24 1.82777 0.00095 0.00162 0.00072 0.00234 1.83011 A1 2.13043 0.00059 -0.00117 0.01012 0.00879 2.13922 A2 1.99013 0.00010 0.00780 -0.02115 -0.01351 1.97662 A3 2.16058 -0.00064 -0.00701 0.01310 0.00593 2.16651 A4 2.01044 -0.00289 -0.00142 -0.02952 -0.03100 1.97944 A5 1.87070 0.00034 0.00133 0.00596 0.00765 1.87835 A6 1.83537 0.00156 -0.00027 0.01196 0.01119 1.84656 A7 1.88635 0.00221 0.01107 0.00996 0.02125 1.90760 A8 1.92310 -0.00040 -0.00806 -0.00598 -0.01428 1.90883 A9 1.93755 -0.00089 -0.00309 0.00851 0.00537 1.94291 A10 1.97652 0.00253 0.00711 0.00027 0.00758 1.98410 A11 1.90747 -0.00158 0.00385 -0.02294 -0.01867 1.88880 A12 1.89673 -0.00026 -0.01126 0.01068 -0.00066 1.89607 A13 1.90520 -0.00088 0.00019 -0.00210 -0.00159 1.90361 A14 1.89580 -0.00121 -0.00039 -0.00298 -0.00349 1.89231 A15 1.87971 0.00137 -0.00057 0.01836 0.01770 1.89741 A16 1.91384 0.00229 0.00391 0.00114 0.00505 1.91889 A17 1.93875 -0.00094 0.00217 -0.00676 -0.00459 1.93416 A18 1.93462 -0.00188 -0.00253 -0.02315 -0.02568 1.90894 A19 1.94752 -0.00138 -0.00053 -0.00143 -0.00179 1.94573 A20 1.87056 0.00024 -0.00259 0.00648 0.00377 1.87434 A21 1.85690 0.00163 -0.00092 0.02422 0.02324 1.88013 A22 1.95601 -0.00004 -0.00081 -0.00431 -0.00511 1.95090 A23 1.86261 0.00123 0.00392 0.00721 0.01116 1.87377 A24 1.89823 0.00021 -0.00030 0.00548 0.00516 1.90338 A25 1.91729 -0.00045 0.00098 0.00187 0.00299 1.92028 A26 1.89027 0.00016 -0.00052 0.00154 0.00106 1.89133 A27 1.93994 -0.00113 -0.00355 -0.01207 -0.01561 1.92433 A28 1.83603 0.00217 0.00868 0.00302 0.01172 1.84775 A29 1.90414 -0.00002 0.00293 -0.00110 0.00184 1.90598 A30 1.92508 -0.00007 -0.00222 -0.00058 -0.00289 1.92219 A31 1.93992 -0.00125 -0.00313 -0.00735 -0.01032 1.92960 A32 1.96205 -0.00099 -0.00575 0.00449 -0.00121 1.96084 A33 1.89568 0.00020 -0.00040 0.00137 0.00107 1.89675 A34 1.82154 0.00599 0.02295 0.01723 0.04018 1.86172 A35 1.85517 -0.00065 -0.00467 -0.00791 -0.01258 1.84259 A36 1.82932 -0.00082 0.00544 -0.00697 -0.00153 1.82779 A37 1.82113 0.00064 -0.00006 0.00266 0.00260 1.82373 A38 1.83416 0.00051 -0.00104 0.00141 0.00036 1.83452 A39 1.90560 -0.00211 -0.00485 -0.00937 -0.01421 1.89139 D1 -2.51584 0.00077 0.03230 0.26363 0.29587 -2.21998 D2 -0.41633 0.00201 0.04676 0.26195 0.30862 -0.10771 D3 1.64676 0.00192 0.04368 0.28048 0.32424 1.97099 D4 0.69214 -0.00003 0.04204 0.22981 0.27183 0.96397 D5 2.79165 0.00121 0.05649 0.22813 0.28458 3.07624 D6 -1.42844 0.00112 0.05342 0.24666 0.30020 -1.12824 D7 3.08175 0.00037 -0.00873 0.00929 0.00064 3.08239 D8 0.00786 -0.00050 0.00118 -0.02504 -0.02394 -0.01608 D9 -2.79204 0.00003 0.04933 -0.00410 0.04493 -2.74711 D10 1.36317 0.00058 0.04051 0.01502 0.05533 1.41850 D11 -0.68371 -0.00003 0.04544 -0.00020 0.04497 -0.63873 D12 1.40024 -0.00015 0.04002 0.00008 0.04012 1.44036 D13 -0.72774 0.00039 0.03119 0.01919 0.05052 -0.67721 D14 -2.77462 -0.00022 0.03612 0.00398 0.04017 -2.73445 D15 -0.71966 -0.00021 0.04181 -0.01300 0.02894 -0.69072 D16 -2.84763 0.00034 0.03298 0.00612 0.03934 -2.80829 D17 1.38867 -0.00027 0.03792 -0.00910 0.02898 1.41765 D18 0.43482 0.00111 -0.02773 -0.12356 -0.15138 0.28344 D19 2.61163 -0.00086 -0.02175 -0.14970 -0.17148 2.44015 D20 -1.56063 -0.00048 -0.02660 -0.14547 -0.17194 -1.73257 D21 2.67242 0.00098 0.03376 -0.00754 0.02644 2.69886 D22 -1.44999 0.00019 0.03773 -0.01322 0.02453 -1.42545 D23 0.61059 0.00041 0.03625 -0.00213 0.03421 0.64481 D24 -1.48152 0.00004 0.04475 -0.03828 0.00648 -1.47505 D25 0.67926 -0.00075 0.04872 -0.04396 0.00457 0.68383 D26 2.73984 -0.00053 0.04724 -0.03288 0.01425 2.75409 D27 0.56356 0.00051 0.04388 -0.01916 0.02481 0.58837 D28 2.72434 -0.00029 0.04785 -0.02484 0.02291 2.74725 D29 -1.49826 -0.00006 0.04637 -0.01376 0.03258 -1.46568 D30 0.39718 0.00150 0.03953 -0.07084 -0.03127 0.36592 D31 -1.77318 -0.00004 0.02713 -0.05466 -0.02750 -1.80068 D32 2.45477 0.00111 0.02787 -0.06027 -0.03247 2.42230 D33 3.05251 0.00028 0.00644 0.06130 0.06782 3.12033 D34 -1.13115 0.00049 0.00998 0.06573 0.07570 -1.05545 D35 0.96315 -0.00004 0.00779 0.05844 0.06629 1.02944 D36 0.89688 0.00081 0.00120 0.07012 0.07134 0.96822 D37 2.99640 0.00102 0.00474 0.07455 0.07922 3.07562 D38 -1.19249 0.00049 0.00256 0.06727 0.06981 -1.12268 D39 -1.12945 -0.00055 0.00405 0.03793 0.04200 -1.08745 D40 0.97007 -0.00033 0.00759 0.04236 0.04989 1.01996 D41 3.06437 -0.00087 0.00541 0.03508 0.04047 3.10485 D42 -0.66657 -0.00121 0.04583 0.05085 0.09660 -0.56997 D43 1.47488 0.00008 0.05208 0.04644 0.09855 1.57343 D44 -2.77365 0.00060 0.04831 0.06772 0.11607 -2.65759 D45 3.05630 -0.00013 0.01316 -0.15644 -0.14330 2.91300 D46 0.97375 0.00016 0.01031 -0.14892 -0.13858 0.83517 D47 -1.10712 -0.00004 0.01030 -0.14957 -0.13928 -1.24640 D48 0.98889 -0.00134 0.00801 -0.16396 -0.15598 0.83290 D49 -1.09367 -0.00106 0.00516 -0.15645 -0.15126 -1.24493 D50 3.10865 -0.00126 0.00515 -0.15709 -0.15197 2.95669 D51 -1.13287 0.00022 0.01194 -0.15127 -0.13935 -1.27222 D52 3.06776 0.00050 0.00908 -0.14376 -0.13463 2.93314 D53 0.98690 0.00030 0.00908 -0.14440 -0.13533 0.85157 D54 -2.82865 -0.00084 0.00074 -0.00009 0.00061 -2.82804 D55 -0.70444 -0.00040 0.00282 0.00017 0.00304 -0.70140 D56 1.38731 -0.00121 0.00081 -0.00439 -0.00360 1.38372 D57 -2.99334 0.00017 0.00372 0.04571 0.04949 -2.94385 D58 -0.93480 0.00077 0.01063 0.04239 0.05313 -0.88168 D59 1.19438 -0.00058 0.00436 0.04202 0.04622 1.24059 Item Value Threshold Converged? Maximum Force 0.014626 0.002500 NO RMS Force 0.002326 0.001667 NO Maximum Displacement 0.565347 0.010000 NO RMS Displacement 0.139113 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537998 0.000000 3 C 2.571949 1.538969 0.000000 4 C 3.929417 2.591367 1.556479 0.000000 5 C 4.970494 3.879145 2.534377 1.538450 0.000000 6 C 6.320891 5.089259 3.902744 2.536173 1.524714 7 O 1.210466 2.415571 3.552925 4.929410 6.049094 8 O 1.359790 2.421917 2.959625 4.236880 4.940118 9 O 2.386355 1.417500 2.412382 3.202492 4.643953 10 O 3.161504 2.404938 1.428484 2.432283 3.167480 11 O 4.684401 3.219518 2.447647 1.415143 2.442133 12 O 4.823011 4.054775 2.871263 2.386407 1.422163 13 O 7.227717 6.166361 4.884316 3.735457 2.359543 14 H 2.122036 1.102071 2.169772 2.688303 3.979761 15 H 2.638867 2.153182 1.092376 2.165751 2.561177 16 H 4.025783 2.677623 2.181355 1.096819 2.139760 17 H 5.232106 4.256921 2.749503 2.166584 1.103809 18 H 6.357002 5.069435 4.148861 2.677576 2.154697 19 H 6.780788 5.454192 4.268587 2.876883 2.162269 20 H 1.892950 3.255805 3.872572 5.206357 5.875889 21 H 2.233416 1.925823 3.142553 4.121063 5.523197 22 H 3.018809 2.259999 1.926098 2.910860 3.936766 23 H 4.551283 3.219749 2.364445 1.910117 2.809357 24 H 5.770243 5.028242 3.812805 3.197969 1.921979 25 H 8.039771 6.918282 5.712486 4.445483 3.205771 6 7 8 9 10 6 C 0.000000 7 O 7.394521 0.000000 8 O 6.321868 2.271865 0.000000 9 O 5.705015 2.642553 3.608896 0.000000 10 O 4.491090 3.796751 3.765577 2.612270 0.000000 11 O 2.915854 5.470242 5.295033 3.204942 2.680522 12 O 2.415014 5.996918 4.410671 5.151343 3.796690 13 O 1.431483 8.352183 7.002084 6.932824 5.442738 14 H 4.998541 3.034231 2.681554 2.088026 3.334050 15 H 4.046006 3.736878 2.498922 3.310232 2.057950 16 H 2.763573 5.066651 4.258521 3.399435 3.343361 17 H 2.145617 6.220573 5.246778 4.890903 2.876558 18 H 1.101422 7.443037 6.368730 5.696752 4.974075 19 H 1.095705 7.763028 6.962176 5.817830 4.575486 20 H 7.277407 2.321887 0.983407 4.278254 4.510090 21 H 6.644755 2.033955 3.581449 0.977511 3.241847 22 H 5.155310 3.398602 3.938739 1.948480 0.978974 23 H 3.518145 5.216083 5.257289 3.021015 2.056748 24 H 2.389627 6.945218 5.273750 6.103098 4.621780 25 H 1.964889 9.168749 7.828229 7.639215 6.303271 11 12 13 14 15 11 O 0.000000 12 O 3.646788 0.000000 13 O 4.282781 2.642109 0.000000 14 H 3.430565 4.013759 6.080680 0.000000 15 H 3.337277 2.367814 4.748578 2.627263 0.000000 16 H 2.037320 2.587982 3.952561 2.311796 2.655622 17 H 2.733911 2.080366 2.696286 4.610612 2.749653 18 H 3.080826 2.759219 2.090353 4.748914 4.352911 19 H 2.712150 3.354492 2.107722 5.472035 4.612877 20 H 6.228911 5.287440 7.904727 3.536337 3.388527 21 H 4.177699 5.910852 7.837705 2.565357 3.881886 22 H 2.854934 4.618496 6.231224 3.264954 2.748222 23 H 0.976784 4.011032 4.769607 3.725086 3.294784 24 H 4.322022 0.974225 2.064921 4.955705 3.286220 25 H 4.859163 3.489128 0.968453 6.739427 5.633039 16 17 18 19 20 16 H 0.000000 17 H 3.053636 0.000000 18 H 2.455419 3.050527 0.000000 19 H 3.274447 2.407624 1.785100 0.000000 20 H 5.237580 6.120396 7.339034 7.921254 0.000000 21 H 4.272946 5.734639 6.628763 6.784827 4.053847 22 H 3.679311 3.743364 5.523727 5.147726 4.615338 23 H 2.776494 2.735986 3.893807 3.225764 6.130999 24 H 3.368789 2.414784 2.817538 3.381950 6.106894 25 H 4.523619 3.601803 2.282955 2.429903 8.742031 21 22 23 24 25 21 H 0.000000 22 H 2.496702 0.000000 23 H 3.933567 2.171985 0.000000 24 H 6.877721 5.484002 4.707932 0.000000 25 H 8.564511 7.044562 5.431367 2.878237 0.000000 Framework group C1[X(C6H12O7)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.862762 0.690646 -0.159621 2 6 0 -1.700283 -0.232022 -0.563062 3 6 0 -0.453344 -0.068184 0.323913 4 6 0 0.865101 -0.535636 -0.358597 5 6 0 2.065824 0.201424 0.259331 6 6 0 3.384883 -0.247762 -0.359594 7 8 0 -3.979381 0.275844 0.055620 8 8 0 -2.517169 2.005304 -0.124028 9 8 0 -2.163820 -1.568839 -0.477269 10 8 0 -0.653289 -0.823864 1.519545 11 8 0 1.012168 -1.939653 -0.259912 12 8 0 1.871238 1.592222 0.034908 13 8 0 4.361513 0.709894 0.062582 14 1 0 -1.448502 0.038933 -1.601210 15 1 0 -0.349679 0.986439 0.589071 16 1 0 0.834722 -0.277164 -1.424092 17 1 0 2.099980 -0.009838 1.342196 18 1 0 3.289713 -0.245099 -1.456894 19 1 0 3.628866 -1.264176 -0.031048 20 1 0 -3.336261 2.506657 0.087691 21 1 0 -3.138884 -1.507012 -0.446340 22 1 0 -1.342511 -1.479200 1.287382 23 1 0 0.596430 -2.169581 0.593553 24 1 0 2.748725 1.995435 0.163557 25 1 0 5.170818 0.566558 -0.449650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5745933 0.3893677 0.3383753 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 900.0008838320 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -762.383253937 A.U. after 14 cycles Convg = 0.6656D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014023765 RMS 0.001761531 Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.11D-01 RLast= 9.54D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00231 0.00242 0.00271 0.00382 0.00599 Eigenvalues --- 0.01278 0.01326 0.01365 0.01418 0.01543 Eigenvalues --- 0.02196 0.03984 0.04244 0.04348 0.04509 Eigenvalues --- 0.04787 0.04846 0.05087 0.05275 0.05600 Eigenvalues --- 0.05746 0.05957 0.07086 0.07261 0.07558 Eigenvalues --- 0.08319 0.10955 0.13456 0.15391 0.15999 Eigenvalues --- 0.16012 0.16041 0.16109 0.16474 0.16639 Eigenvalues --- 0.17632 0.18547 0.18892 0.19441 0.19795 Eigenvalues --- 0.20964 0.21308 0.22705 0.25182 0.26692 Eigenvalues --- 0.27097 0.27748 0.28238 0.30724 0.34269 Eigenvalues --- 0.34390 0.34434 0.34458 0.34626 0.34738 Eigenvalues --- 0.35450 0.41211 0.41289 0.41406 0.41539 Eigenvalues --- 0.41851 0.51225 0.51247 0.51343 0.51457 Eigenvalues --- 0.51787 0.64587 0.84596 0.995851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.68669 0.42572 -0.62959 0.53256 -0.12957 DIIS coeff's: 0.20419 -0.13887 0.04888 Cosine: 0.909 > 0.490 Length: 1.040 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.07855056 RMS(Int)= 0.00303844 Iteration 2 RMS(Cart)= 0.00409709 RMS(Int)= 0.00006817 Iteration 3 RMS(Cart)= 0.00000973 RMS(Int)= 0.00006789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006789 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90639 -0.00510 -0.01103 -0.01065 -0.02168 2.88471 R2 2.28745 0.00375 0.00377 0.00458 0.00836 2.29581 R3 2.56963 -0.01402 -0.02136 -0.00509 -0.02645 2.54318 R4 2.90823 0.00480 0.00020 0.01543 0.01563 2.92386 R5 2.67869 -0.00049 0.00318 -0.00340 -0.00022 2.67846 R6 2.08261 -0.00063 -0.00066 -0.00167 -0.00233 2.08029 R7 2.94132 -0.00169 -0.00096 -0.00949 -0.01045 2.93087 R8 2.69944 -0.00061 -0.00076 0.00004 -0.00072 2.69872 R9 2.06429 -0.00004 -0.00015 0.00139 0.00123 2.06552 R10 2.90725 -0.00156 0.00114 -0.00493 -0.00379 2.90346 R11 2.67423 -0.00106 0.00376 -0.00319 0.00057 2.67480 R12 2.07269 0.00064 -0.00043 0.00223 0.00180 2.07448 R13 2.88129 0.00244 0.00394 0.00006 0.00400 2.88529 R14 2.68750 -0.00028 0.00121 0.00018 0.00140 2.68889 R15 2.08590 -0.00015 -0.00166 -0.00007 -0.00173 2.08416 R16 2.70511 0.00054 -0.00064 0.00124 0.00060 2.70571 R17 2.08139 -0.00018 -0.00113 -0.00009 -0.00122 2.08016 R18 2.07058 0.00037 -0.00008 0.00099 0.00091 2.07149 R19 1.85837 -0.00649 -0.01336 -0.00323 -0.01659 1.84178 R20 1.84723 -0.00019 -0.00094 0.00093 -0.00001 1.84722 R21 1.84999 -0.00052 -0.00123 -0.00029 -0.00153 1.84846 R22 1.84585 -0.00136 -0.00079 -0.00130 -0.00209 1.84376 R23 1.84102 -0.00074 0.00003 -0.00118 -0.00115 1.83987 R24 1.83011 -0.00048 0.00138 -0.00137 0.00001 1.83012 A1 2.13922 0.00120 -0.00852 0.00682 -0.00193 2.13729 A2 1.97662 -0.00034 0.01766 -0.01450 0.00292 1.97954 A3 2.16651 -0.00086 -0.00976 0.00985 -0.00015 2.16636 A4 1.97944 -0.00162 0.00883 -0.01688 -0.00801 1.97143 A5 1.87835 0.00079 -0.00216 0.00482 0.00273 1.88107 A6 1.84656 0.00103 0.00185 0.00864 0.01044 1.85701 A7 1.90760 -0.00013 -0.00017 -0.00278 -0.00285 1.90475 A8 1.90883 0.00031 -0.00238 0.00197 -0.00028 1.90854 A9 1.94291 -0.00037 -0.00649 0.00469 -0.00178 1.94113 A10 1.98410 -0.00030 0.00363 -0.00020 0.00358 1.98768 A11 1.88880 0.00032 0.00095 0.00456 0.00568 1.89448 A12 1.89607 0.00047 0.00040 -0.00030 0.00005 1.89612 A13 1.90361 0.00035 0.00917 -0.00679 0.00255 1.90616 A14 1.89231 -0.00047 -0.00708 -0.00287 -0.01004 1.88227 A15 1.89741 -0.00037 -0.00799 0.00600 -0.00212 1.89530 A16 1.91889 0.00219 0.00694 0.00325 0.01018 1.92908 A17 1.93416 0.00084 0.00850 -0.00607 0.00241 1.93657 A18 1.90894 -0.00095 -0.00449 -0.00167 -0.00615 1.90279 A19 1.94573 -0.00283 -0.00654 -0.00796 -0.01442 1.93131 A20 1.87434 0.00024 0.00195 0.00377 0.00577 1.88011 A21 1.88013 0.00044 -0.00708 0.00917 0.00214 1.88227 A22 1.95090 0.00007 0.00378 -0.00196 0.00183 1.95273 A23 1.87377 -0.00008 0.00282 -0.00166 0.00116 1.87493 A24 1.90338 -0.00059 -0.00157 -0.00261 -0.00420 1.89918 A25 1.92028 -0.00023 -0.00238 0.00098 -0.00125 1.91903 A26 1.89133 0.00024 -0.00109 0.00229 0.00126 1.89259 A27 1.92433 0.00060 -0.00183 0.00297 0.00117 1.92550 A28 1.84775 0.00113 0.00780 -0.00445 0.00334 1.85108 A29 1.90598 0.00057 0.00378 0.00200 0.00577 1.91175 A30 1.92219 0.00009 -0.00015 0.00050 0.00028 1.92247 A31 1.92960 0.00023 -0.00091 0.00603 0.00520 1.93479 A32 1.96084 -0.00172 -0.00954 -0.00364 -0.01312 1.94772 A33 1.89675 -0.00021 -0.00074 -0.00032 -0.00097 1.89578 A34 1.86172 -0.00007 0.01938 -0.00590 0.01348 1.87520 A35 1.84259 0.00168 0.00144 0.00515 0.00659 1.84918 A36 1.82779 -0.00135 0.00139 -0.00501 -0.00362 1.82417 A37 1.82373 -0.00055 0.00565 -0.00148 0.00418 1.82790 A38 1.83452 -0.00012 0.00110 0.00132 0.00242 1.83694 A39 1.89139 0.00048 -0.00314 -0.00078 -0.00392 1.88747 D1 -2.21998 0.00017 -0.16140 0.12988 -0.03161 -2.25158 D2 -0.10771 -0.00047 -0.15734 0.11908 -0.03833 -0.14604 D3 1.97099 0.00003 -0.16502 0.13144 -0.03351 1.93748 D4 0.96397 0.00016 -0.14539 0.07490 -0.07052 0.89345 D5 3.07624 -0.00048 -0.14133 0.06410 -0.07724 2.99899 D6 -1.12824 0.00002 -0.14901 0.07646 -0.07242 -1.20067 D7 3.08239 0.00073 -0.00225 0.03763 0.03545 3.11784 D8 -0.01608 0.00067 0.01416 -0.01825 -0.00416 -0.02024 D9 -2.74711 -0.00005 -0.01544 -0.00844 -0.02398 -2.77108 D10 1.41850 -0.00053 -0.03076 -0.00293 -0.03370 1.38480 D11 -0.63873 -0.00052 -0.02187 -0.01244 -0.03437 -0.67311 D12 1.44036 0.00010 -0.01866 -0.00155 -0.02025 1.42011 D13 -0.67721 -0.00038 -0.03398 0.00396 -0.02998 -0.70719 D14 -2.73445 -0.00037 -0.02510 -0.00554 -0.03065 -2.76510 D15 -0.69072 0.00044 -0.00927 -0.00682 -0.01607 -0.70679 D16 -2.80829 -0.00004 -0.02459 -0.00131 -0.02580 -2.83410 D17 1.41765 -0.00003 -0.01571 -0.01082 -0.02647 1.39118 D18 0.28344 0.00043 0.11934 -0.08794 0.03135 0.31479 D19 2.44015 -0.00114 0.12878 -0.10728 0.02152 2.46168 D20 -1.73257 -0.00108 0.12177 -0.10365 0.01815 -1.71442 D21 2.69886 0.00068 0.00970 0.00432 0.01409 2.71294 D22 -1.42545 -0.00080 0.01221 -0.00772 0.00450 -1.42095 D23 0.64481 -0.00034 0.00592 -0.00118 0.00475 0.64956 D24 -1.47505 0.00114 0.02050 0.00514 0.02564 -1.44941 D25 0.68383 -0.00034 0.02301 -0.00690 0.01606 0.69988 D26 2.75409 0.00012 0.01672 -0.00035 0.01630 2.77039 D27 0.58837 0.00062 0.01191 0.00687 0.01882 0.60720 D28 2.74725 -0.00086 0.01442 -0.00517 0.00924 2.75649 D29 -1.46568 -0.00040 0.00813 0.00137 0.00949 -1.45619 D30 0.36592 0.00011 0.07615 0.01276 0.08887 0.45479 D31 -1.80068 0.00006 0.06468 0.01437 0.07912 -1.72156 D32 2.42230 0.00064 0.07270 0.01825 0.09092 2.51322 D33 3.12033 -0.00002 -0.02673 -0.00656 -0.03321 3.08712 D34 -1.05545 -0.00033 -0.02526 -0.00761 -0.03289 -1.08834 D35 1.02944 0.00002 -0.02673 -0.00647 -0.03316 0.99627 D36 0.96822 -0.00070 -0.03788 0.00441 -0.03344 0.93477 D37 3.07562 -0.00100 -0.03642 0.00335 -0.03313 3.04249 D38 -1.12268 -0.00065 -0.03789 0.00450 -0.03340 -1.15607 D39 -1.08745 0.00020 -0.02691 -0.00454 -0.03143 -1.11887 D40 1.01996 -0.00010 -0.02545 -0.00559 -0.03111 0.98885 D41 3.10485 0.00025 -0.02692 -0.00445 -0.03138 3.07347 D42 -0.56997 -0.00180 -0.08840 -0.02576 -0.11415 -0.68412 D43 1.57343 -0.00037 -0.07813 -0.03152 -0.10954 1.46389 D44 -2.65759 -0.00141 -0.08343 -0.02585 -0.10939 -2.76697 D45 2.91300 0.00159 0.07932 0.06874 0.14808 3.06108 D46 0.83517 0.00040 0.07392 0.06307 0.13701 0.97218 D47 -1.24640 0.00025 0.07253 0.06194 0.13447 -1.11193 D48 0.83290 0.00181 0.07486 0.07144 0.14628 0.97918 D49 -1.24493 0.00062 0.06946 0.06577 0.13521 -1.10972 D50 2.95669 0.00047 0.06807 0.06463 0.13267 3.08936 D51 -1.27222 0.00106 0.07900 0.06580 0.14482 -1.12740 D52 2.93314 -0.00013 0.07360 0.06013 0.13375 3.06689 D53 0.85157 -0.00028 0.07222 0.05899 0.13121 0.98278 D54 -2.82804 0.00010 -0.05156 0.00701 -0.04457 -2.87261 D55 -0.70140 -0.00001 -0.04658 0.00416 -0.04235 -0.74376 D56 1.38372 0.00051 -0.05027 0.00947 -0.04085 1.34287 D57 -2.94385 -0.00054 -0.03602 0.01707 -0.01891 -2.96276 D58 -0.88168 0.00091 -0.02745 0.02003 -0.00732 -0.88899 D59 1.24059 -0.00040 -0.03519 0.02139 -0.01395 1.22664 Item Value Threshold Converged? Maximum Force 0.014024 0.002500 NO RMS Force 0.001762 0.001667 NO Maximum Displacement 0.422020 0.010000 NO RMS Displacement 0.078776 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526523 0.000000 3 C 2.562520 1.547242 0.000000 4 C 3.921641 2.596680 1.550951 0.000000 5 C 4.976668 3.892638 2.537191 1.536444 0.000000 6 C 6.333781 5.104596 3.904602 2.537832 1.526831 7 O 1.214888 2.407656 3.557864 4.927150 6.062733 8 O 1.345791 2.403012 2.907037 4.212174 4.925227 9 O 2.379175 1.417382 2.416737 3.194185 4.639595 10 O 3.138235 2.416407 1.428102 2.429579 3.157733 11 O 4.670256 3.223761 2.445264 1.415445 2.428670 12 O 4.870568 4.092619 2.899162 2.386354 1.422902 13 O 7.291137 6.220700 4.900563 3.750262 2.364476 14 H 2.119192 1.100840 2.175914 2.702108 3.999443 15 H 2.642286 2.160955 1.093028 2.153882 2.563808 16 H 4.021451 2.677225 2.172647 1.097769 2.143039 17 H 5.210124 4.253387 2.735981 2.161030 1.102892 18 H 6.422441 5.148150 4.201640 2.744262 2.160306 19 H 6.718705 5.388903 4.217767 2.815670 2.164694 20 H 1.883433 3.235630 3.813837 5.171831 5.846482 21 H 2.242691 1.930273 3.157020 4.117982 5.528402 22 H 3.044921 2.289494 1.922661 2.868258 3.890623 23 H 4.607537 3.304469 2.406362 1.912529 2.744474 24 H 5.813936 5.064989 3.830694 3.203429 1.923876 25 H 8.113871 6.981204 5.733581 4.465957 3.210077 6 7 8 9 10 6 C 0.000000 7 O 7.407128 0.000000 8 O 6.334562 2.263068 0.000000 9 O 5.688979 2.636966 3.587110 0.000000 10 O 4.471498 3.796924 3.665790 2.636522 0.000000 11 O 2.883983 5.459455 5.260410 3.193217 2.688060 12 O 2.416315 6.053792 4.449240 5.173220 3.813445 13 O 1.431800 8.407528 7.083768 6.930294 5.383096 14 H 5.030701 3.023083 2.706313 2.085730 3.345394 15 H 4.053588 3.759015 2.446342 3.319710 2.056589 16 H 2.785486 5.061511 4.264114 3.384676 3.341046 17 H 2.147728 6.211609 5.179182 4.877986 2.849101 18 H 1.100775 7.513817 6.425358 5.767039 5.020377 19 H 1.096184 7.695869 6.907890 5.709344 4.522807 20 H 7.276623 2.320756 0.974628 4.258929 4.397599 21 H 6.636032 2.039820 3.578893 0.977505 3.273499 22 H 5.082966 3.451607 3.898289 1.982213 0.978165 23 H 3.410516 5.289831 5.256762 3.116683 2.103522 24 H 2.407865 6.997063 5.310942 6.121238 4.616554 25 H 1.962546 9.232868 7.928389 7.642344 6.248261 11 12 13 14 15 11 O 0.000000 12 O 3.638200 0.000000 13 O 4.221531 2.725818 0.000000 14 H 3.445993 4.044615 6.178964 0.000000 15 H 3.331863 2.399704 4.790910 2.623144 0.000000 16 H 2.039843 2.578922 4.031751 2.321281 2.635697 17 H 2.729243 2.081131 2.629327 4.613737 2.735000 18 H 3.154212 2.701311 2.093794 4.840885 4.376693 19 H 2.595798 3.362889 2.099293 5.414029 4.589519 20 H 6.184846 5.312659 7.971485 3.557431 3.329419 21 H 4.165715 5.949093 7.849477 2.560742 3.907421 22 H 2.792791 4.621345 6.127725 3.285929 2.764933 23 H 0.975678 3.979916 4.595259 3.812709 3.316558 24 H 4.313572 0.973615 2.181669 4.997186 3.304613 25 H 4.801865 3.556399 0.968458 6.850966 5.677633 16 17 18 19 20 16 H 0.000000 17 H 3.052531 0.000000 18 H 2.540696 3.061049 0.000000 19 H 3.212225 2.456889 1.784339 0.000000 20 H 5.235824 6.033868 7.383242 7.855208 0.000000 21 H 4.261381 5.729955 6.701906 6.681054 4.057737 22 H 3.645949 3.681468 5.535833 5.010286 4.572491 23 H 2.795970 2.657000 3.906364 3.041453 6.121266 24 H 3.382536 2.401020 2.753922 3.428522 6.129001 25 H 4.612666 3.544954 2.286637 2.412253 8.829571 21 22 23 24 25 21 H 0.000000 22 H 2.555048 0.000000 23 H 4.029404 2.172843 0.000000 24 H 6.911591 5.465062 4.650929 0.000000 25 H 8.581197 6.941061 5.258126 2.971371 0.000000 Framework group C1[X(C6H12O7)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885583 0.655896 -0.165938 2 6 0 -1.721152 -0.243557 -0.572578 3 6 0 -0.460123 -0.028643 0.297810 4 6 0 0.854657 -0.504681 -0.373152 5 6 0 2.060246 0.249181 0.209005 6 6 0 3.379635 -0.249592 -0.375503 7 8 0 -4.000287 0.222686 0.047875 8 8 0 -2.550879 1.956288 -0.075890 9 8 0 -2.148984 -1.588926 -0.446422 10 8 0 -0.636404 -0.724393 1.532450 11 8 0 1.021106 -1.902527 -0.225483 12 8 0 1.886261 1.628813 -0.092648 13 8 0 4.397940 0.601008 0.162627 14 1 0 -1.488199 0.003933 -1.619636 15 1 0 -0.360222 1.038824 0.510516 16 1 0 0.808831 -0.282954 -1.447318 17 1 0 2.082293 0.095646 1.300936 18 1 0 3.347134 -0.175811 -1.473322 19 1 0 3.542399 -1.297990 -0.099840 20 1 0 -3.356328 2.449217 0.165301 21 1 0 -3.125743 -1.559076 -0.422619 22 1 0 -1.260265 -1.447130 1.319716 23 1 0 0.712665 -2.094824 0.679963 24 1 0 2.757775 2.035800 0.058187 25 1 0 5.223557 0.419155 -0.309810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6171725 0.3856600 0.3375624 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 900.1903222462 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -762.384203512 A.U. after 12 cycles Convg = 0.5197D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003920311 RMS 0.000805084 Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.29D-01 RLast= 5.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00231 0.00242 0.00265 0.00439 0.00578 Eigenvalues --- 0.01115 0.01352 0.01365 0.01408 0.01506 Eigenvalues --- 0.02457 0.03953 0.04251 0.04349 0.04496 Eigenvalues --- 0.04753 0.04842 0.05046 0.05289 0.05670 Eigenvalues --- 0.05805 0.05963 0.07156 0.07291 0.07623 Eigenvalues --- 0.08194 0.11080 0.13459 0.15757 0.15999 Eigenvalues --- 0.16012 0.16060 0.16070 0.16391 0.16516 Eigenvalues --- 0.17752 0.18498 0.19309 0.19489 0.20121 Eigenvalues --- 0.21001 0.21154 0.23170 0.25181 0.26786 Eigenvalues --- 0.26986 0.28116 0.28836 0.30815 0.34367 Eigenvalues --- 0.34421 0.34446 0.34462 0.34621 0.34723 Eigenvalues --- 0.35624 0.41207 0.41280 0.41423 0.41618 Eigenvalues --- 0.41853 0.51225 0.51256 0.51350 0.51444 Eigenvalues --- 0.51685 0.63111 0.83007 0.996691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.62930 0.27463 0.24315 -0.45294 0.37932 DIIS coeff's: -0.04994 -0.13045 0.06176 0.04517 Cosine: 0.879 > 0.410 Length: 0.854 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.02263283 RMS(Int)= 0.00067860 Iteration 2 RMS(Cart)= 0.00084513 RMS(Int)= 0.00004342 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00004342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004342 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88471 0.00096 0.00230 -0.00491 -0.00261 2.88210 R2 2.29581 -0.00092 -0.00288 0.00348 0.00060 2.29641 R3 2.54318 -0.00392 0.00077 -0.00656 -0.00579 2.53739 R4 2.92386 -0.00052 -0.00548 0.01128 0.00581 2.92967 R5 2.67846 -0.00118 0.00062 -0.00326 -0.00264 2.67583 R6 2.08029 0.00044 0.00050 -0.00039 0.00011 2.08040 R7 2.93087 0.00039 0.00341 -0.00313 0.00028 2.93115 R8 2.69872 -0.00145 -0.00043 -0.00134 -0.00176 2.69696 R9 2.06552 -0.00048 -0.00070 0.00018 -0.00052 2.06500 R10 2.90346 -0.00005 0.00321 -0.00431 -0.00109 2.90237 R11 2.67480 0.00000 0.00076 -0.00201 -0.00125 2.67355 R12 2.07448 -0.00027 -0.00082 0.00086 0.00005 2.07453 R13 2.88529 -0.00205 0.00136 -0.00451 -0.00315 2.88214 R14 2.68889 0.00026 -0.00035 0.00063 0.00028 2.68917 R15 2.08416 0.00031 -0.00039 0.00078 0.00039 2.08455 R16 2.70571 0.00043 -0.00073 0.00163 0.00090 2.70661 R17 2.08016 0.00010 -0.00019 0.00012 -0.00006 2.08010 R18 2.07149 0.00009 -0.00069 0.00097 0.00028 2.07177 R19 1.84178 0.00136 -0.00140 -0.00021 -0.00161 1.84017 R20 1.84722 -0.00053 0.00035 -0.00039 -0.00004 1.84718 R21 1.84846 0.00028 0.00065 -0.00001 0.00063 1.84910 R22 1.84376 -0.00096 0.00112 -0.00245 -0.00132 1.84244 R23 1.83987 -0.00053 0.00097 -0.00165 -0.00068 1.83918 R24 1.83012 -0.00027 0.00102 -0.00145 -0.00043 1.82969 A1 2.13729 0.00057 0.00006 0.00253 0.00239 2.13968 A2 1.97954 0.00102 0.00506 -0.00502 -0.00016 1.97938 A3 2.16636 -0.00159 -0.00585 0.00241 -0.00363 2.16273 A4 1.97143 -0.00000 0.00373 -0.00850 -0.00476 1.96667 A5 1.88107 0.00098 -0.00159 0.00452 0.00294 1.88401 A6 1.85701 0.00036 -0.00149 0.01030 0.00876 1.86577 A7 1.90475 -0.00156 0.00155 -0.00745 -0.00587 1.89889 A8 1.90854 0.00021 -0.00107 0.00105 0.00003 1.90858 A9 1.94113 0.00008 -0.00136 0.00051 -0.00085 1.94029 A10 1.98768 -0.00055 -0.00052 0.00184 0.00129 1.98897 A11 1.89448 -0.00128 -0.00506 0.00167 -0.00344 1.89104 A12 1.89612 0.00075 0.00239 -0.00120 0.00120 1.89732 A13 1.90616 0.00156 0.00297 -0.00099 0.00198 1.90814 A14 1.88227 -0.00001 0.00145 0.00005 0.00148 1.88375 A15 1.89530 -0.00047 -0.00113 -0.00155 -0.00269 1.89260 A16 1.92908 -0.00118 0.00003 -0.00025 -0.00022 1.92886 A17 1.93657 0.00044 0.00122 0.00019 0.00141 1.93798 A18 1.90279 0.00083 -0.00114 0.00637 0.00531 1.90810 A19 1.93131 0.00075 0.00279 -0.00441 -0.00168 1.92963 A20 1.88011 0.00010 -0.00147 0.00140 -0.00006 1.88005 A21 1.88227 -0.00094 -0.00170 -0.00315 -0.00482 1.87745 A22 1.95273 0.00102 -0.00007 0.00285 0.00278 1.95552 A23 1.87493 0.00009 0.00124 -0.00032 0.00092 1.87585 A24 1.89918 -0.00016 0.00101 -0.00088 0.00011 1.89929 A25 1.91903 -0.00087 -0.00072 -0.00266 -0.00329 1.91574 A26 1.89259 -0.00031 -0.00065 -0.00063 -0.00124 1.89135 A27 1.92550 0.00025 -0.00093 0.00170 0.00079 1.92629 A28 1.85108 -0.00181 0.00416 -0.00886 -0.00470 1.84638 A29 1.91175 -0.00027 -0.00017 -0.00227 -0.00246 1.90930 A30 1.92247 0.00050 -0.00080 0.00307 0.00225 1.92472 A31 1.93479 0.00048 -0.00340 0.00368 0.00033 1.93512 A32 1.94772 0.00107 0.00001 0.00316 0.00323 1.95095 A33 1.89578 -0.00001 0.00010 0.00101 0.00117 1.89694 A34 1.87520 -0.00109 0.00428 -0.00668 -0.00239 1.87281 A35 1.84918 -0.00030 -0.00243 0.00281 0.00039 1.84956 A36 1.82417 -0.00142 0.00020 -0.00742 -0.00722 1.81695 A37 1.82790 -0.00126 -0.00064 -0.00603 -0.00668 1.82123 A38 1.83694 -0.00015 -0.00094 0.00028 -0.00066 1.83627 A39 1.88747 0.00054 0.00008 0.00149 0.00157 1.88904 D1 -2.25158 -0.00011 -0.02450 0.04954 0.02498 -2.22660 D2 -0.14604 -0.00140 -0.02125 0.03799 0.01669 -0.12935 D3 1.93748 -0.00061 -0.02449 0.04643 0.02197 1.95945 D4 0.89345 0.00181 0.00183 0.07457 0.07640 0.96985 D5 2.99899 0.00052 0.00508 0.06302 0.06810 3.06710 D6 -1.20067 0.00131 0.00183 0.07146 0.07338 -1.12729 D7 3.11784 -0.00071 -0.01811 -0.00125 -0.01927 3.09857 D8 -0.02024 0.00124 0.00874 0.02426 0.03291 0.01267 D9 -2.77108 -0.00011 -0.00792 -0.01032 -0.01829 -2.78937 D10 1.38480 -0.00081 -0.00765 -0.01151 -0.01918 1.36562 D11 -0.67311 0.00006 -0.00476 -0.00992 -0.01471 -0.68782 D12 1.42011 -0.00027 -0.00951 -0.00543 -0.01497 1.40515 D13 -0.70719 -0.00097 -0.00924 -0.00662 -0.01585 -0.72304 D14 -2.76510 -0.00011 -0.00635 -0.00503 -0.01139 -2.77649 D15 -0.70679 0.00048 -0.00827 -0.00203 -0.01028 -0.71707 D16 -2.83410 -0.00022 -0.00800 -0.00322 -0.01116 -2.84526 D17 1.39118 0.00064 -0.00511 -0.00163 -0.00670 1.38448 D18 0.31479 -0.00036 0.01589 -0.08541 -0.06953 0.24526 D19 2.46168 -0.00070 0.02044 -0.09750 -0.07706 2.38461 D20 -1.71442 -0.00142 0.01937 -0.10078 -0.08139 -1.79581 D21 2.71294 0.00037 -0.00848 0.01500 0.00649 2.71943 D22 -1.42095 0.00081 -0.00416 0.00932 0.00517 -1.41578 D23 0.64956 0.00044 -0.00608 0.00955 0.00343 0.65299 D24 -1.44941 -0.00050 -0.01330 0.01768 0.00438 -1.44503 D25 0.69988 -0.00006 -0.00897 0.01200 0.00307 0.70296 D26 2.77039 -0.00044 -0.01090 0.01223 0.00133 2.77172 D27 0.60720 -0.00022 -0.01221 0.01532 0.00310 0.61029 D28 2.75649 0.00022 -0.00789 0.00964 0.00178 2.75827 D29 -1.45619 -0.00015 -0.00981 0.00986 0.00004 -1.45615 D30 0.45479 -0.00043 -0.02747 0.02043 -0.00702 0.44777 D31 -1.72156 0.00008 -0.02534 0.01769 -0.00765 -1.72921 D32 2.51322 -0.00052 -0.02804 0.01906 -0.00900 2.50422 D33 3.08712 0.00017 -0.00417 0.00377 -0.00036 3.08676 D34 -1.08834 -0.00022 -0.00413 0.00200 -0.00215 -1.09049 D35 0.99627 0.00003 -0.00400 0.00336 -0.00062 0.99565 D36 0.93477 -0.00008 -0.00765 0.00678 -0.00084 0.93393 D37 3.04249 -0.00048 -0.00761 0.00500 -0.00263 3.03987 D38 -1.15607 -0.00023 -0.00748 0.00636 -0.00110 -1.15718 D39 -1.11887 0.00057 -0.00628 0.01220 0.00593 -1.11295 D40 0.98885 0.00017 -0.00624 0.01043 0.00414 0.99299 D41 3.07347 0.00042 -0.00610 0.01179 0.00566 3.07913 D42 -0.68412 0.00009 0.01733 -0.03613 -0.01879 -0.70291 D43 1.46389 -0.00059 0.02017 -0.03942 -0.01926 1.44463 D44 -2.76697 -0.00060 0.01898 -0.04206 -0.02310 -2.79007 D45 3.06108 -0.00057 -0.02365 0.00563 -0.01800 3.04308 D46 0.97218 0.00004 -0.02197 0.00754 -0.01441 0.95777 D47 -1.11193 -0.00009 -0.02152 0.00582 -0.01571 -1.12763 D48 0.97918 -0.00075 -0.02471 0.00597 -0.01875 0.96044 D49 -1.10972 -0.00014 -0.02303 0.00788 -0.01516 -1.12488 D50 3.08936 -0.00028 -0.02259 0.00616 -0.01645 3.07291 D51 -1.12740 -0.00034 -0.02286 0.00588 -0.01697 -1.14436 D52 3.06689 0.00027 -0.02118 0.00779 -0.01338 3.05351 D53 0.98278 0.00013 -0.02074 0.00607 -0.01467 0.96811 D54 -2.87261 -0.00056 0.00627 -0.01404 -0.00778 -2.88038 D55 -0.74376 0.00023 0.00654 -0.01235 -0.00578 -0.74953 D56 1.34287 -0.00055 0.00488 -0.01374 -0.00889 1.33398 D57 -2.96276 0.00046 -0.00169 0.01313 0.01146 -2.95130 D58 -0.88899 -0.00068 -0.00129 0.00714 0.00592 -0.88307 D59 1.22664 0.00038 -0.00320 0.01314 0.00986 1.23650 Item Value Threshold Converged? Maximum Force 0.003920 0.002500 NO RMS Force 0.000805 0.001667 YES Maximum Displacement 0.088314 0.010000 NO RMS Displacement 0.022801 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525142 0.000000 3 C 2.559893 1.550315 0.000000 4 C 3.923932 2.600472 1.551100 0.000000 5 C 4.980829 3.897032 2.536650 1.535867 0.000000 6 C 6.339234 5.109686 3.904160 2.538356 1.525163 7 O 1.215208 2.408229 3.548989 4.923751 6.058293 8 O 1.342728 2.399216 2.937326 4.236986 4.965923 9 O 2.379475 1.415986 2.413144 3.182838 4.628734 10 O 3.120032 2.415225 1.427170 2.430658 3.155834 11 O 4.665956 3.225130 2.446038 1.414782 2.426246 12 O 4.885204 4.101397 2.900861 2.386800 1.423048 13 O 7.288113 6.218623 4.894333 3.746712 2.359310 14 H 2.124679 1.100900 2.178685 2.710321 4.008018 15 H 2.644916 2.164337 1.092751 2.154920 2.565819 16 H 4.036491 2.687142 2.176724 1.097793 2.142511 17 H 5.208096 4.256052 2.735203 2.160757 1.103098 18 H 6.427703 5.147570 4.195868 2.736861 2.157017 19 H 6.728508 5.403020 4.224990 2.826083 2.164972 20 H 1.878556 3.230065 3.837063 5.192880 5.884208 21 H 2.233042 1.929305 3.132781 4.102890 5.506505 22 H 3.011471 2.277389 1.916991 2.868657 3.889580 23 H 4.605499 3.313302 2.408278 1.906795 2.727587 24 H 5.827428 5.073055 3.830263 3.203854 1.923289 25 H 8.111558 6.979714 5.728185 4.463522 3.205255 6 7 8 9 10 6 C 0.000000 7 O 7.405020 0.000000 8 O 6.368941 2.258429 0.000000 9 O 5.676689 2.640325 3.587223 0.000000 10 O 4.470415 3.764111 3.700319 2.634413 0.000000 11 O 2.883149 5.446935 5.280168 3.177443 2.692882 12 O 2.412259 6.063197 4.495856 5.169446 3.812279 13 O 1.432278 8.397181 7.113398 6.915971 5.381009 14 H 5.042085 3.037125 2.678056 2.083970 3.345999 15 H 4.054331 3.755530 2.492278 3.319018 2.053638 16 H 2.783943 5.076031 4.281308 3.377421 3.344412 17 H 2.145499 6.196440 5.228721 4.866758 2.846097 18 H 1.100741 7.514676 6.448329 5.746230 5.013523 19 H 1.096335 7.696242 6.947849 5.706109 4.527872 20 H 7.309519 2.311784 0.973776 4.256770 4.422592 21 H 6.620127 2.029461 3.566069 0.977483 3.219189 22 H 5.084745 3.402572 3.909710 1.973771 0.978501 23 H 3.393348 5.277729 5.287091 3.116649 2.111051 24 H 2.404758 7.004402 5.359225 6.115789 4.611212 25 H 1.963856 9.224730 7.952780 7.629202 6.248774 11 12 13 14 15 11 O 0.000000 12 O 3.636865 0.000000 13 O 4.224492 2.705262 0.000000 14 H 3.453136 4.055077 6.179618 0.000000 15 H 3.333027 2.403798 4.782393 2.623929 0.000000 16 H 2.035794 2.581348 4.022413 2.336842 2.640823 17 H 2.727354 2.081973 2.630718 4.620266 2.737357 18 H 3.141276 2.701477 2.094413 4.847354 4.374967 19 H 2.607130 3.360600 2.102069 5.436762 4.595526 20 H 6.199588 5.359436 8.000708 3.533494 3.367210 21 H 4.141523 5.940891 7.826230 2.589308 3.887253 22 H 2.800520 4.619319 6.129504 3.278208 2.757092 23 H 0.974977 3.967276 4.582659 3.825663 3.315192 24 H 4.311529 0.973253 2.157110 5.009148 3.306093 25 H 4.808153 3.534013 0.968230 6.851799 5.668551 16 17 18 19 20 16 H 0.000000 17 H 3.052470 0.000000 18 H 2.530917 3.057679 0.000000 19 H 3.221850 2.451061 1.785183 0.000000 20 H 5.252926 6.078770 7.406933 7.891782 0.000000 21 H 4.270951 5.692608 6.690965 6.669431 4.040049 22 H 3.647356 3.680483 5.529310 5.021575 4.574302 23 H 2.791967 2.637427 3.882408 3.031957 6.145256 24 H 3.386579 2.397697 2.761763 3.422166 6.178799 25 H 4.602467 3.547006 2.286646 2.419945 8.854017 21 22 23 24 25 21 H 0.000000 22 H 2.483542 0.000000 23 H 4.002727 2.192734 0.000000 24 H 6.900468 5.460258 4.633576 0.000000 25 H 8.563463 6.946411 5.249941 2.945697 0.000000 Framework group C1[X(C6H12O7)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887509 0.649528 -0.144771 2 6 0 -1.722235 -0.234601 -0.576638 3 6 0 -0.457503 -0.024751 0.295081 4 6 0 0.856899 -0.500541 -0.377141 5 6 0 2.063692 0.242917 0.214305 6 6 0 3.383155 -0.253160 -0.367973 7 8 0 -3.993271 0.205187 0.093099 8 8 0 -2.584741 1.957469 -0.121503 9 8 0 -2.134297 -1.584719 -0.465264 10 8 0 -0.638864 -0.724466 1.525659 11 8 0 1.019566 -1.899327 -0.240955 12 8 0 1.898656 1.625908 -0.077526 13 8 0 4.393847 0.609573 0.166458 14 1 0 -1.492683 0.026140 -1.621291 15 1 0 -0.356287 1.040832 0.515063 16 1 0 0.818470 -0.274348 -1.450691 17 1 0 2.082181 0.080258 1.305187 18 1 0 3.347679 -0.182624 -1.465879 19 1 0 3.552222 -1.299708 -0.088503 20 1 0 -3.395023 2.437993 0.125032 21 1 0 -3.106328 -1.561855 -0.364732 22 1 0 -1.270606 -1.437892 1.303422 23 1 0 0.724543 -2.089458 0.668655 24 1 0 2.769989 2.027255 0.086552 25 1 0 5.219666 0.440067 -0.309734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6204551 0.3850295 0.3372806 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 900.3684859491 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -762.384571830 A.U. after 12 cycles Convg = 0.4850D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002194331 RMS 0.000421324 Step number 10 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.41D-01 RLast= 2.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00235 0.00254 0.00445 0.00540 Eigenvalues --- 0.00957 0.01358 0.01365 0.01409 0.01541 Eigenvalues --- 0.03681 0.03905 0.04247 0.04334 0.04481 Eigenvalues --- 0.04761 0.04867 0.05164 0.05385 0.05701 Eigenvalues --- 0.05805 0.05990 0.07146 0.07311 0.07633 Eigenvalues --- 0.08298 0.11061 0.13411 0.15634 0.15975 Eigenvalues --- 0.16001 0.16057 0.16098 0.16510 0.17007 Eigenvalues --- 0.17755 0.18705 0.19296 0.19661 0.20200 Eigenvalues --- 0.21042 0.21138 0.23047 0.25280 0.26954 Eigenvalues --- 0.26996 0.28169 0.28750 0.30816 0.34365 Eigenvalues --- 0.34424 0.34453 0.34492 0.34633 0.34740 Eigenvalues --- 0.35775 0.41229 0.41315 0.41489 0.41682 Eigenvalues --- 0.41889 0.51232 0.51254 0.51345 0.51423 Eigenvalues --- 0.51772 0.64578 0.81544 0.995141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.13956 0.01090 -0.02014 -0.15931 0.13729 DIIS coeff's: -0.25060 0.32373 -0.19507 0.00087 0.01277 Cosine: 0.812 > 0.500 Length: 1.250 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.02939206 RMS(Int)= 0.00085227 Iteration 2 RMS(Cart)= 0.00086312 RMS(Int)= 0.00003832 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00003831 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88210 0.00054 -0.00359 0.00126 -0.00232 2.87978 R2 2.29641 -0.00059 0.00040 -0.00037 0.00003 2.29644 R3 2.53739 -0.00145 -0.00321 -0.00214 -0.00535 2.53204 R4 2.92967 -0.00087 0.00195 0.00021 0.00216 2.93184 R5 2.67583 0.00011 -0.00156 0.00006 -0.00150 2.67433 R6 2.08040 -0.00014 -0.00030 -0.00036 -0.00065 2.07975 R7 2.93115 -0.00038 -0.00307 0.00036 -0.00271 2.92845 R8 2.69696 -0.00072 -0.00016 -0.00309 -0.00324 2.69372 R9 2.06500 -0.00000 0.00030 -0.00064 -0.00034 2.06466 R10 2.90237 0.00017 -0.00065 0.00092 0.00027 2.90264 R11 2.67355 0.00113 -0.00025 0.00193 0.00168 2.67523 R12 2.07453 -0.00030 0.00046 -0.00100 -0.00054 2.07399 R13 2.88214 -0.00045 -0.00099 -0.00011 -0.00110 2.88104 R14 2.68917 0.00005 0.00024 -0.00028 -0.00005 2.68912 R15 2.08455 0.00032 -0.00031 0.00112 0.00081 2.08537 R16 2.70661 0.00023 0.00030 0.00077 0.00107 2.70769 R17 2.08010 0.00008 -0.00006 0.00013 0.00007 2.08017 R18 2.07177 -0.00008 0.00008 -0.00019 -0.00011 2.07166 R19 1.84017 0.00219 -0.00286 0.00379 0.00093 1.84110 R20 1.84718 0.00004 0.00046 0.00016 0.00062 1.84779 R21 1.84910 0.00026 0.00006 0.00103 0.00109 1.85019 R22 1.84244 -0.00004 -0.00016 -0.00036 -0.00052 1.84192 R23 1.83918 -0.00015 -0.00021 -0.00026 -0.00047 1.83871 R24 1.82969 -0.00007 -0.00012 -0.00011 -0.00023 1.82946 A1 2.13968 -0.00027 0.00387 -0.00224 0.00162 2.14130 A2 1.97938 0.00050 -0.00359 0.00441 0.00080 1.98018 A3 2.16273 -0.00018 -0.00013 -0.00127 -0.00141 2.16131 A4 1.96667 -0.00048 -0.00596 -0.00269 -0.00871 1.95795 A5 1.88401 -0.00003 0.00213 -0.00103 0.00090 1.88491 A6 1.86577 0.00025 0.00313 0.00528 0.00836 1.87413 A7 1.89889 0.00045 -0.00170 0.00312 0.00137 1.90026 A8 1.90858 -0.00003 -0.00045 -0.00017 -0.00056 1.90802 A9 1.94029 -0.00017 0.00334 -0.00470 -0.00139 1.93890 A10 1.98897 -0.00041 -0.00173 0.00015 -0.00164 1.98733 A11 1.89104 -0.00038 -0.00187 -0.00672 -0.00870 1.88233 A12 1.89732 0.00031 0.00178 0.00419 0.00604 1.90336 A13 1.90814 0.00049 0.00141 0.00141 0.00263 1.91077 A14 1.88375 0.00011 -0.00075 0.00314 0.00242 1.88617 A15 1.89260 -0.00010 0.00156 -0.00223 -0.00065 1.89195 A16 1.92886 -0.00100 0.00084 -0.00288 -0.00198 1.92688 A17 1.93798 -0.00009 0.00028 0.00018 0.00050 1.93848 A18 1.90810 0.00063 -0.00347 0.00864 0.00513 1.91324 A19 1.92963 0.00103 0.00038 0.00197 0.00239 1.93201 A20 1.88005 0.00002 0.00088 -0.00020 0.00067 1.88072 A21 1.87745 -0.00059 0.00098 -0.00771 -0.00675 1.87070 A22 1.95552 0.00056 -0.00068 0.00429 0.00358 1.95910 A23 1.87585 -0.00008 -0.00007 0.00115 0.00106 1.87690 A24 1.89929 -0.00008 -0.00010 0.00019 0.00011 1.89940 A25 1.91574 -0.00032 -0.00041 -0.00308 -0.00357 1.91218 A26 1.89135 -0.00018 0.00044 -0.00196 -0.00155 1.88980 A27 1.92629 0.00010 0.00097 -0.00055 0.00042 1.92671 A28 1.84638 -0.00053 -0.00152 -0.00089 -0.00242 1.84396 A29 1.90930 -0.00009 -0.00044 -0.00065 -0.00110 1.90820 A30 1.92472 0.00029 0.00020 0.00265 0.00286 1.92758 A31 1.93512 0.00010 0.00007 -0.00068 -0.00065 1.93447 A32 1.95095 0.00025 0.00119 -0.00075 0.00045 1.95139 A33 1.89694 -0.00003 0.00049 0.00033 0.00080 1.89774 A34 1.87281 -0.00052 -0.00213 0.00017 -0.00195 1.87085 A35 1.84956 -0.00060 -0.00049 -0.00256 -0.00305 1.84652 A36 1.81695 -0.00016 -0.00047 -0.00697 -0.00744 1.80951 A37 1.82123 0.00039 0.00139 -0.00323 -0.00184 1.81939 A38 1.83627 -0.00029 0.00041 -0.00318 -0.00277 1.83350 A39 1.88904 0.00041 -0.00027 0.00364 0.00336 1.89240 D1 -2.22660 0.00056 0.04670 0.02953 0.07622 -2.15038 D2 -0.12935 0.00080 0.04212 0.03107 0.07317 -0.05618 D3 1.95945 0.00072 0.04870 0.02785 0.07661 2.03607 D4 0.96985 -0.00041 0.03873 0.01195 0.05066 1.02050 D5 3.06710 -0.00017 0.03415 0.01349 0.04761 3.11470 D6 -1.12729 -0.00025 0.04074 0.01027 0.05105 -1.07623 D7 3.09857 0.00074 0.00591 0.01839 0.02427 3.12284 D8 0.01267 -0.00024 -0.00234 0.00058 -0.00174 0.01093 D9 -2.78937 0.00004 0.00290 0.00155 0.00453 -2.78484 D10 1.36562 -0.00003 0.00402 0.00455 0.00856 1.37419 D11 -0.68782 0.00013 0.00220 0.00863 0.01087 -0.67695 D12 1.40515 0.00008 0.00554 0.00243 0.00796 1.41310 D13 -0.72304 0.00001 0.00667 0.00543 0.01199 -0.71105 D14 -2.77649 0.00017 0.00484 0.00951 0.01430 -2.76219 D15 -0.71707 0.00003 0.00272 0.00636 0.00915 -0.70793 D16 -2.84526 -0.00004 0.00385 0.00936 0.01318 -2.83208 D17 1.38448 0.00012 0.00202 0.01344 0.01549 1.39997 D18 0.24526 0.00005 -0.03128 -0.02728 -0.05854 0.18671 D19 2.38461 -0.00028 -0.03845 -0.02930 -0.06776 2.31685 D20 -1.79581 -0.00013 -0.03799 -0.03042 -0.06843 -1.86424 D21 2.71943 0.00003 0.00840 0.01504 0.02341 2.74284 D22 -1.41578 0.00059 0.00978 0.01567 0.02541 -1.39036 D23 0.65299 0.00021 0.00892 0.01171 0.02062 0.67361 D24 -1.44503 -0.00039 0.00549 0.00751 0.01301 -1.43202 D25 0.70296 0.00017 0.00688 0.00814 0.01501 0.71797 D26 2.77172 -0.00020 0.00602 0.00418 0.01022 2.78194 D27 0.61029 -0.00018 0.00765 0.00740 0.01506 0.62535 D28 2.75827 0.00038 0.00903 0.00803 0.01707 2.77534 D29 -1.45615 0.00001 0.00818 0.00407 0.01228 -1.44388 D30 0.44777 0.00015 -0.00262 0.00874 0.00611 0.45388 D31 -1.72921 0.00060 0.00006 0.01207 0.01214 -1.71706 D32 2.50422 0.00025 -0.00065 0.00879 0.00814 2.51237 D33 3.08676 -0.00001 0.01002 -0.01768 -0.00769 3.07906 D34 -1.09049 -0.00011 0.00890 -0.01814 -0.00924 -1.09973 D35 0.99565 -0.00008 0.00998 -0.01804 -0.00808 0.98757 D36 0.93393 0.00008 0.00867 -0.01728 -0.00861 0.92532 D37 3.03987 -0.00003 0.00756 -0.01774 -0.01016 3.02971 D38 -1.15718 0.00001 0.00864 -0.01764 -0.00900 -1.16617 D39 -1.11295 0.00020 0.00678 -0.00898 -0.00220 -1.11515 D40 0.99299 0.00009 0.00567 -0.00944 -0.00375 0.98924 D41 3.07913 0.00013 0.00674 -0.00934 -0.00259 3.07655 D42 -0.70291 0.00021 -0.00397 -0.01935 -0.02329 -0.72620 D43 1.44463 -0.00040 -0.00225 -0.02151 -0.02380 1.42083 D44 -2.79007 -0.00015 -0.00048 -0.02519 -0.02565 -2.81572 D45 3.04308 -0.00022 -0.00655 0.00301 -0.00354 3.03955 D46 0.95777 0.00001 -0.00548 0.00466 -0.00083 0.95694 D47 -1.12763 -0.00007 -0.00592 0.00303 -0.00288 -1.13052 D48 0.96044 -0.00027 -0.00566 0.00088 -0.00477 0.95567 D49 -1.12488 -0.00004 -0.00459 0.00253 -0.00206 -1.12694 D50 3.07291 -0.00012 -0.00502 0.00091 -0.00412 3.06879 D51 -1.14436 -0.00009 -0.00681 0.00459 -0.00221 -1.14657 D52 3.05351 0.00014 -0.00574 0.00625 0.00049 3.05400 D53 0.96811 0.00005 -0.00617 0.00462 -0.00156 0.96655 D54 -2.88038 -0.00034 -0.00164 -0.00718 -0.00883 -2.88921 D55 -0.74953 0.00011 -0.00285 -0.00308 -0.00594 -0.75547 D56 1.33398 -0.00025 -0.00207 -0.00778 -0.00982 1.32416 D57 -2.95130 0.00019 0.00787 0.00421 0.01207 -2.93923 D58 -0.88307 -0.00017 0.00645 0.00255 0.00899 -0.87408 D59 1.23650 0.00004 0.00787 0.00197 0.00987 1.24637 Item Value Threshold Converged? Maximum Force 0.002194 0.002500 YES RMS Force 0.000421 0.001667 YES Maximum Displacement 0.125768 0.010000 NO RMS Displacement 0.029374 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523913 0.000000 3 C 2.552382 1.551461 0.000000 4 C 3.915466 2.598846 1.549668 0.000000 5 C 4.975603 3.899976 2.533845 1.536011 0.000000 6 C 6.336677 5.114684 3.902909 2.541051 1.524580 7 O 1.215226 2.408180 3.517100 4.903745 6.028522 8 O 1.339897 2.396487 2.951852 4.237322 4.983839 9 O 2.378608 1.415195 2.414647 3.186786 4.628077 10 O 3.107587 2.407224 1.425454 2.430349 3.146311 11 O 4.650915 3.209586 2.445972 1.415672 2.429084 12 O 4.893615 4.119464 2.904687 2.387822 1.423023 13 O 7.282517 6.222283 4.889111 3.747109 2.357126 14 H 2.129662 1.100554 2.179025 2.704703 4.016459 15 H 2.636994 2.169681 1.092570 2.155343 2.569551 16 H 4.035964 2.696414 2.179034 1.097508 2.142928 17 H 5.195667 4.251143 2.728737 2.161282 1.103528 18 H 6.431250 5.158692 4.197329 2.739041 2.155727 19 H 6.724656 5.405193 4.226190 2.833156 2.166482 20 H 1.875158 3.227268 3.836964 5.186069 5.888737 21 H 2.222182 1.926742 3.111643 4.097205 5.489323 22 H 3.000709 2.260136 1.910628 2.858246 3.873011 23 H 4.602743 3.308072 2.415782 1.906086 2.717393 24 H 5.835042 5.089841 3.830534 3.204163 1.921167 25 H 8.107380 6.985477 5.724836 4.466045 3.203690 6 7 8 9 10 6 C 0.000000 7 O 7.384779 0.000000 8 O 6.381781 2.255063 0.000000 9 O 5.680255 2.638157 3.585059 0.000000 10 O 4.461437 3.700639 3.729562 2.620128 0.000000 11 O 2.885704 5.418288 5.277121 3.165380 2.701396 12 O 2.408731 6.051910 4.523366 5.183156 3.807722 13 O 1.432847 8.366792 7.130168 6.915610 5.366128 14 H 5.052075 3.067231 2.661090 2.082047 3.337434 15 H 4.058183 3.718214 2.515987 3.320648 2.051552 16 H 2.788934 5.083926 4.267342 3.399795 3.347301 17 H 2.144158 6.143193 5.255789 4.852658 2.830379 18 H 1.100780 7.514794 6.452698 5.761191 5.008674 19 H 1.096277 7.671386 6.962034 5.706228 4.522400 20 H 7.313001 2.305856 0.974269 4.252875 4.429113 21 H 6.614085 2.018291 3.552250 0.977810 3.162816 22 H 5.067137 3.347141 3.932924 1.946869 0.979076 23 H 3.375916 5.247693 5.307186 3.108752 2.128346 24 H 2.400116 6.988815 5.390431 6.126018 4.599109 25 H 1.966523 9.201187 7.964223 7.634425 6.237864 11 12 13 14 15 11 O 0.000000 12 O 3.639133 0.000000 13 O 4.228963 2.695694 0.000000 14 H 3.424112 4.084580 6.192751 0.000000 15 H 3.336766 2.412623 4.782072 2.635100 0.000000 16 H 2.031420 2.581366 4.024369 2.341756 2.640107 17 H 2.734874 2.082575 2.628022 4.621663 2.739935 18 H 3.139221 2.697367 2.094478 4.862854 4.379145 19 H 2.615688 3.359118 2.102830 5.440069 4.601860 20 H 6.190118 5.374451 8.004760 3.530411 3.369124 21 H 4.122602 5.941133 7.811025 2.610405 3.863846 22 H 2.791769 4.611808 6.108351 3.255995 2.753514 23 H 0.974701 3.963466 4.566291 3.808476 3.325467 24 H 4.312270 0.973005 2.144014 5.041137 3.312149 25 H 4.816526 3.520486 0.968107 6.865602 5.667690 16 17 18 19 20 16 H 0.000000 17 H 3.053059 0.000000 18 H 2.536276 3.056298 0.000000 19 H 3.231052 2.451256 1.785679 0.000000 20 H 5.241114 6.085680 7.408247 7.895740 0.000000 21 H 4.297672 5.650667 6.706709 6.658447 4.023455 22 H 3.642620 3.658689 5.516180 5.005337 4.581783 23 H 2.790718 2.628748 3.865906 3.014806 6.154097 24 H 3.389471 2.392227 2.760121 3.416765 6.196836 25 H 4.605437 3.546644 2.286467 2.426787 8.854896 21 22 23 24 25 21 H 0.000000 22 H 2.418009 0.000000 23 H 3.976805 2.195473 0.000000 24 H 6.896055 5.445828 4.622596 0.000000 25 H 8.557714 6.929291 5.237421 2.928302 0.000000 Framework group C1[X(C6H12O7)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884237 0.649362 -0.145244 2 6 0 -1.725913 -0.238881 -0.582989 3 6 0 -0.458585 -0.018656 0.284428 4 6 0 0.853713 -0.489848 -0.391827 5 6 0 2.061207 0.239031 0.216470 6 6 0 3.383781 -0.256315 -0.357788 7 8 0 -3.967094 0.203326 0.179173 8 8 0 -2.599217 1.957847 -0.189446 9 8 0 -2.137452 -1.587166 -0.458337 10 8 0 -0.640675 -0.722356 1.510629 11 8 0 1.008143 -1.892686 -0.280813 12 8 0 1.910198 1.626142 -0.063014 13 8 0 4.390212 0.601350 0.194079 14 1 0 -1.498090 0.010427 -1.630443 15 1 0 -0.360704 1.046080 0.509072 16 1 0 0.822989 -0.250762 -1.462536 17 1 0 2.070256 0.065104 1.306169 18 1 0 3.358098 -0.174189 -1.455200 19 1 0 3.549717 -1.305593 -0.087042 20 1 0 -3.400596 2.436703 0.089283 21 1 0 -3.100774 -1.557282 -0.293316 22 1 0 -1.264698 -1.439274 1.275654 23 1 0 0.729700 -2.093149 0.631506 24 1 0 2.781952 2.017302 0.120772 25 1 0 5.219435 0.444822 -0.280389 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6222539 0.3855913 0.3379061 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 901.0307454428 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -762.384700811 A.U. after 12 cycles Convg = 0.4712D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001778593 RMS 0.000409294 Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 2.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00202 0.00232 0.00289 0.00445 0.00495 Eigenvalues --- 0.00782 0.01360 0.01366 0.01407 0.01555 Eigenvalues --- 0.03784 0.03851 0.04303 0.04321 0.04533 Eigenvalues --- 0.04811 0.04923 0.05210 0.05397 0.05721 Eigenvalues --- 0.05792 0.05981 0.07167 0.07329 0.07715 Eigenvalues --- 0.08330 0.11057 0.13379 0.15505 0.15979 Eigenvalues --- 0.16000 0.16088 0.16096 0.16544 0.17179 Eigenvalues --- 0.17657 0.18643 0.19320 0.19691 0.20665 Eigenvalues --- 0.21082 0.22259 0.23086 0.25293 0.26896 Eigenvalues --- 0.27240 0.28130 0.29539 0.30715 0.34349 Eigenvalues --- 0.34411 0.34456 0.34516 0.34633 0.34754 Eigenvalues --- 0.36289 0.40979 0.41290 0.41439 0.41830 Eigenvalues --- 0.43398 0.51237 0.51258 0.51341 0.51441 Eigenvalues --- 0.51826 0.68504 0.80217 0.999831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.89459 0.20623 -0.04682 -0.03384 -0.09734 DIIS coeff's: 0.16762 -0.26467 0.24852 0.01840 -0.08084 DIIS coeff's: -0.01184 Cosine: 0.749 > 0.500 Length: 1.246 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01870477 RMS(Int)= 0.00016193 Iteration 2 RMS(Cart)= 0.00021639 RMS(Int)= 0.00002657 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002657 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87978 0.00060 -0.00106 0.00145 0.00040 2.88017 R2 2.29644 0.00008 0.00157 -0.00127 0.00030 2.29675 R3 2.53204 0.00085 -0.00198 -0.00016 -0.00213 2.52990 R4 2.93184 0.00072 -0.00018 0.00157 0.00139 2.93322 R5 2.67433 0.00098 0.00010 0.00170 0.00181 2.67614 R6 2.07975 -0.00034 0.00005 -0.00085 -0.00080 2.07894 R7 2.92845 -0.00030 -0.00132 -0.00214 -0.00346 2.92498 R8 2.69372 0.00066 0.00055 -0.00086 -0.00031 2.69340 R9 2.06466 0.00016 0.00032 -0.00024 0.00008 2.06474 R10 2.90264 -0.00009 -0.00154 0.00118 -0.00036 2.90228 R11 2.67523 0.00108 0.00062 0.00241 0.00303 2.67826 R12 2.07399 -0.00018 0.00022 -0.00070 -0.00048 2.07351 R13 2.88104 0.00018 -0.00155 0.00179 0.00025 2.88128 R14 2.68912 0.00010 0.00054 -0.00022 0.00031 2.68944 R15 2.08537 0.00011 -0.00005 0.00034 0.00029 2.08566 R16 2.70769 -0.00010 0.00027 -0.00020 0.00007 2.70776 R17 2.08017 -0.00001 0.00010 -0.00007 0.00003 2.08020 R18 2.07166 -0.00007 0.00033 -0.00039 -0.00006 2.07160 R19 1.84110 0.00178 -0.00043 0.00221 0.00178 1.84288 R20 1.84779 0.00018 -0.00054 0.00055 0.00001 1.84781 R21 1.85019 0.00019 -0.00069 0.00080 0.00011 1.85030 R22 1.84192 0.00022 -0.00068 0.00050 -0.00017 1.84174 R23 1.83871 0.00017 -0.00055 0.00044 -0.00011 1.83860 R24 1.82946 -0.00001 -0.00038 0.00027 -0.00011 1.82935 A1 2.14130 -0.00067 -0.00097 -0.00117 -0.00211 2.13919 A2 1.98018 0.00013 -0.00015 0.00189 0.00176 1.98194 A3 2.16131 0.00054 0.00112 -0.00078 0.00036 2.16167 A4 1.95795 -0.00051 0.00050 -0.00329 -0.00283 1.95512 A5 1.88491 -0.00044 0.00084 -0.00246 -0.00169 1.88322 A6 1.87413 0.00026 -0.00026 0.00298 0.00270 1.87683 A7 1.90026 0.00111 -0.00173 0.00561 0.00386 1.90412 A8 1.90802 -0.00013 -0.00051 0.00062 0.00010 1.90813 A9 1.93890 -0.00032 0.00141 -0.00370 -0.00228 1.93662 A10 1.98733 -0.00060 -0.00049 -0.00282 -0.00325 1.98408 A11 1.88233 0.00132 0.00205 0.00246 0.00453 1.88687 A12 1.90336 -0.00025 -0.00116 0.00272 0.00158 1.90494 A13 1.91077 -0.00055 0.00208 0.00035 0.00240 1.91317 A14 1.88617 0.00028 -0.00155 -0.00154 -0.00307 1.88310 A15 1.89195 -0.00021 -0.00105 -0.00113 -0.00222 1.88973 A16 1.92688 -0.00048 0.00012 -0.00193 -0.00176 1.92512 A17 1.93848 -0.00025 0.00271 -0.00232 0.00041 1.93890 A18 1.91324 0.00023 -0.00203 0.00217 0.00008 1.91332 A19 1.93201 0.00066 -0.00000 0.00307 0.00316 1.93518 A20 1.88072 -0.00004 0.00064 0.00012 0.00075 1.88147 A21 1.87070 -0.00011 -0.00164 -0.00099 -0.00267 1.86802 A22 1.95910 0.00007 0.00005 0.00188 0.00191 1.96100 A23 1.87690 -0.00035 -0.00038 -0.00112 -0.00151 1.87539 A24 1.89940 0.00007 -0.00015 -0.00003 -0.00016 1.89924 A25 1.91218 0.00033 0.00017 0.00017 0.00029 1.91246 A26 1.88980 -0.00008 0.00008 -0.00028 -0.00022 1.88958 A27 1.92671 -0.00004 0.00033 -0.00065 -0.00032 1.92639 A28 1.84396 -0.00011 -0.00221 0.00129 -0.00093 1.84303 A29 1.90820 0.00000 -0.00032 0.00028 -0.00004 1.90815 A30 1.92758 0.00012 0.00023 0.00141 0.00167 1.92924 A31 1.93447 0.00004 0.00086 -0.00082 -0.00003 1.93444 A32 1.95139 0.00000 0.00131 -0.00185 -0.00055 1.95084 A33 1.89774 -0.00005 0.00017 -0.00023 -0.00009 1.89765 A34 1.87085 -0.00005 -0.00110 -0.00061 -0.00171 1.86914 A35 1.84652 -0.00011 0.00010 -0.00056 -0.00046 1.84606 A36 1.80951 0.00128 0.00256 0.00093 0.00349 1.81300 A37 1.81939 0.00116 0.00311 0.00324 0.00635 1.82574 A38 1.83350 -0.00001 0.00098 -0.00144 -0.00046 1.83304 A39 1.89240 -0.00015 -0.00058 0.00107 0.00049 1.89290 D1 -2.15038 -0.00033 -0.01774 0.00638 -0.01133 -2.16171 D2 -0.05618 0.00045 -0.01911 0.00971 -0.00938 -0.06557 D3 2.03607 -0.00003 -0.01717 0.00563 -0.01152 2.02455 D4 1.02050 -0.00040 -0.02070 0.00879 -0.01192 1.00858 D5 3.11470 0.00038 -0.02206 0.01212 -0.00997 3.10473 D6 -1.07623 -0.00010 -0.02012 0.00804 -0.01211 -1.08834 D7 3.12284 0.00022 0.00258 0.00591 0.00844 3.13128 D8 0.01093 0.00017 -0.00052 0.00836 0.00789 0.01882 D9 -2.78484 0.00007 0.00639 0.00126 0.00770 -2.77715 D10 1.37419 0.00021 0.00262 0.00088 0.00350 1.37769 D11 -0.67695 -0.00015 0.00337 -0.00063 0.00275 -0.67420 D12 1.41310 0.00020 0.00637 0.00265 0.00903 1.42213 D13 -0.71105 0.00034 0.00259 0.00228 0.00483 -0.70622 D14 -2.76219 -0.00002 0.00334 0.00077 0.00408 -2.75811 D15 -0.70793 -0.00001 0.00600 0.00332 0.00936 -0.69857 D16 -2.83208 0.00012 0.00223 0.00295 0.00516 -2.82692 D17 1.39997 -0.00023 0.00298 0.00144 0.00441 1.40438 D18 0.18671 0.00005 0.01456 -0.00937 0.00519 0.19191 D19 2.31685 -0.00017 0.01451 -0.01150 0.00302 2.31987 D20 -1.86424 0.00018 0.01364 -0.00940 0.00423 -1.86001 D21 2.74284 -0.00057 0.01298 0.00931 0.02232 2.76516 D22 -1.39036 -0.00023 0.01518 0.01026 0.02541 -1.36495 D23 0.67361 -0.00037 0.01341 0.00899 0.02242 0.69602 D24 -1.43202 0.00033 0.01686 0.01082 0.02769 -1.40433 D25 0.71797 0.00067 0.01906 0.01177 0.03078 0.74875 D26 2.78194 0.00052 0.01729 0.01050 0.02779 2.80973 D27 0.62535 -0.00006 0.01579 0.00878 0.02460 0.64996 D28 2.77534 0.00028 0.01799 0.00974 0.02769 2.80303 D29 -1.44388 0.00013 0.01621 0.00847 0.02470 -1.41918 D30 0.45388 0.00019 0.02375 -0.00012 0.02358 0.47746 D31 -1.71706 0.00042 0.02153 0.00154 0.02312 -1.69395 D32 2.51237 0.00051 0.02291 0.00383 0.02673 2.53910 D33 3.07906 -0.00007 0.01083 0.00040 0.01121 3.09027 D34 -1.09973 0.00015 0.01070 0.00102 0.01173 -1.08800 D35 0.98757 -0.00006 0.01081 -0.00041 0.01039 0.99797 D36 0.92532 0.00011 0.00716 0.00257 0.00972 0.93503 D37 3.02971 0.00034 0.00703 0.00319 0.01023 3.03994 D38 -1.16617 0.00013 0.00714 0.00176 0.00890 -1.15727 D39 -1.11515 -0.00010 0.00876 0.00200 0.01075 -1.10440 D40 0.98924 0.00013 0.00863 0.00261 0.01126 1.00051 D41 3.07655 -0.00008 0.00874 0.00119 0.00993 3.08648 D42 -0.72620 0.00010 -0.01359 -0.01600 -0.02957 -0.75577 D43 1.42083 -0.00022 -0.01136 -0.01793 -0.02930 1.39153 D44 -2.81572 0.00003 -0.01155 -0.01669 -0.02825 -2.84397 D45 3.03955 -0.00011 0.00019 0.00065 0.00086 3.04040 D46 0.95694 -0.00010 0.00070 0.00075 0.00143 0.95837 D47 -1.13052 -0.00011 0.00055 -0.00001 0.00055 -1.12997 D48 0.95567 0.00006 0.00058 0.00075 0.00134 0.95701 D49 -1.12694 0.00007 0.00109 0.00084 0.00192 -1.12502 D50 3.06879 0.00006 0.00094 0.00008 0.00103 3.06982 D51 -1.14657 -0.00004 0.00009 0.00160 0.00169 -1.14488 D52 3.05400 -0.00002 0.00059 0.00169 0.00227 3.05627 D53 0.96655 -0.00004 0.00045 0.00093 0.00138 0.96794 D54 -2.88921 -0.00017 -0.01296 -0.00313 -0.01610 -2.90531 D55 -0.75547 -0.00010 -0.01309 -0.00143 -0.01454 -0.77001 D56 1.32416 -0.00002 -0.01279 -0.00206 -0.01483 1.30933 D57 -2.93923 0.00004 -0.00417 0.00204 -0.00215 -2.94138 D58 -0.87408 -0.00000 -0.00542 0.00270 -0.00276 -0.87683 D59 1.24637 -0.00004 -0.00389 0.00056 -0.00328 1.24309 Item Value Threshold Converged? Maximum Force 0.001779 0.002500 YES RMS Force 0.000409 0.001667 YES Maximum Displacement 0.065604 0.010000 NO RMS Displacement 0.018759 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524122 0.000000 3 C 2.550731 1.552194 0.000000 4 C 3.909598 2.595173 1.547834 0.000000 5 C 4.974669 3.900770 2.530633 1.535822 0.000000 6 C 6.333211 5.114029 3.901522 2.542626 1.524710 7 O 1.215387 2.407138 3.518716 4.901230 6.028446 8 O 1.338768 2.397126 2.944419 4.225884 4.981123 9 O 2.378077 1.416152 2.419335 3.192635 4.629311 10 O 3.112022 2.411659 1.425288 2.430743 3.128239 11 O 4.638382 3.192148 2.446066 1.417274 2.432864 12 O 4.889540 4.124122 2.892929 2.386476 1.423189 13 O 7.279970 6.222811 4.884811 3.747484 2.356431 14 H 2.131562 1.100130 2.179432 2.697126 4.022092 15 H 2.635021 2.171527 1.092614 2.151475 2.571045 16 H 4.029652 2.698957 2.177292 1.097254 2.143141 17 H 5.201091 4.251790 2.730232 2.161113 1.103683 18 H 6.423500 5.158958 4.194286 2.741747 2.155819 19 H 6.724239 5.403125 4.230790 2.836282 2.167777 20 H 1.873728 3.227758 3.829021 5.174965 5.884817 21 H 2.221185 1.927266 3.116372 4.102091 5.490373 22 H 3.027004 2.275911 1.912999 2.849769 3.846167 23 H 4.614689 3.311046 2.433358 1.911863 2.711423 24 H 5.829070 5.093704 3.817186 3.204558 1.920949 25 H 8.104181 6.986609 5.721472 4.467698 3.203518 6 7 8 9 10 6 C 0.000000 7 O 7.384160 0.000000 8 O 6.372937 2.254411 0.000000 9 O 5.686490 2.634655 3.584634 0.000000 10 O 4.454664 3.712149 3.723423 2.629072 0.000000 11 O 2.897125 5.409397 5.262049 3.154975 2.717176 12 O 2.409217 6.046765 4.516434 5.188048 3.773011 13 O 1.432885 8.365308 7.124855 6.918176 5.346698 14 H 5.050554 3.064405 2.669636 2.080960 3.339746 15 H 4.055777 3.719751 2.506449 3.324660 2.049839 16 H 2.786299 5.081972 4.250641 3.420578 3.351075 17 H 2.144221 6.147912 5.265362 4.844159 2.808059 18 H 1.100794 7.511330 6.434265 5.776908 5.005902 19 H 1.096244 7.674959 6.957142 5.710269 4.529482 20 H 7.303726 2.303866 0.975211 4.250964 4.420967 21 H 6.619846 2.013732 3.550735 0.977818 3.176006 22 H 5.047474 3.382082 3.949076 1.962700 0.979135 23 H 3.371429 5.263997 5.316397 3.110957 2.161873 24 H 2.405908 6.980760 5.382189 6.129228 4.557428 25 H 1.966845 9.199842 7.956196 7.640833 6.222804 11 12 13 14 15 11 O 0.000000 12 O 3.641932 0.000000 13 O 4.238030 2.695920 0.000000 14 H 3.392865 4.106395 6.198834 0.000000 15 H 3.339527 2.395766 4.779400 2.638578 0.000000 16 H 2.030646 2.585419 4.023446 2.339850 2.626114 17 H 2.734649 2.082613 2.626217 4.626900 2.759255 18 H 3.154654 2.696949 2.094503 4.861048 4.366287 19 H 2.628993 3.360304 2.102453 5.429899 4.608673 20 H 6.176080 5.364210 7.997937 3.539838 3.359080 21 H 4.115336 5.942823 7.812886 2.607653 3.867219 22 H 2.781617 4.582293 6.077780 3.265650 2.759711 23 H 0.974609 3.959198 4.556861 3.798098 3.347741 24 H 4.318259 0.972944 2.148069 5.064851 3.294461 25 H 4.828380 3.521427 0.968049 6.870625 5.663046 16 17 18 19 20 16 H 0.000000 17 H 3.053368 0.000000 18 H 2.534149 3.056471 0.000000 19 H 3.226667 2.453195 1.785605 0.000000 20 H 5.225529 6.094013 7.389382 7.891533 0.000000 21 H 4.313862 5.644744 6.719728 6.664266 4.020120 22 H 3.647181 3.619888 5.506895 4.990929 4.598236 23 H 2.796417 2.615944 3.868304 3.010867 6.164493 24 H 3.397718 2.386014 2.768912 3.421268 6.184128 25 H 4.605088 3.544852 2.287742 2.425508 8.845452 21 22 23 24 25 21 H 0.000000 22 H 2.446722 0.000000 23 H 3.985989 2.194215 0.000000 24 H 6.895499 5.408067 4.614646 0.000000 25 H 8.563086 6.902897 5.229721 2.935025 0.000000 Framework group C1[X(C6H12O7)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.882332 0.647703 -0.153052 2 6 0 -1.727338 -0.251356 -0.578055 3 6 0 -0.456803 -0.011703 0.280790 4 6 0 0.850646 -0.488236 -0.396916 5 6 0 2.061229 0.231861 0.215211 6 6 0 3.382433 -0.255323 -0.369435 7 8 0 -3.967036 0.208282 0.174807 8 8 0 -2.593353 1.953604 -0.211474 9 8 0 -2.143411 -1.596285 -0.424643 10 8 0 -0.626954 -0.690311 1.522557 11 8 0 0.994760 -1.894467 -0.294886 12 8 0 1.907893 1.622367 -0.046417 13 8 0 4.389276 0.595755 0.191897 14 1 0 -1.502600 -0.026640 -1.631279 15 1 0 -0.358756 1.057149 0.485113 16 1 0 0.821204 -0.244977 -1.466460 17 1 0 2.074291 0.044667 1.302825 18 1 0 3.353852 -0.157766 -1.465525 19 1 0 3.551111 -1.307975 -0.114047 20 1 0 -3.392874 2.436907 0.068205 21 1 0 -3.106781 -1.559461 -0.261273 22 1 0 -1.232130 -1.428818 1.305592 23 1 0 0.741840 -2.101484 0.623285 24 1 0 2.776181 2.013701 0.152469 25 1 0 5.218252 0.445462 -0.284894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6234607 0.3858829 0.3383899 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 901.1271261667 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -762.384757929 A.U. after 11 cycles Convg = 0.4580D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001788316 RMS 0.000225441 Step number 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 1.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00155 0.00234 0.00294 0.00451 0.00573 Eigenvalues --- 0.00760 0.01357 0.01366 0.01403 0.01721 Eigenvalues --- 0.03864 0.03897 0.04302 0.04336 0.04538 Eigenvalues --- 0.04804 0.04974 0.05263 0.05468 0.05706 Eigenvalues --- 0.05792 0.06057 0.07164 0.07351 0.07669 Eigenvalues --- 0.08262 0.11054 0.13418 0.15681 0.15834 Eigenvalues --- 0.16000 0.16077 0.16091 0.16362 0.16633 Eigenvalues --- 0.18023 0.19000 0.19253 0.19895 0.20664 Eigenvalues --- 0.21089 0.22373 0.22971 0.25412 0.26942 Eigenvalues --- 0.27355 0.28227 0.29508 0.30484 0.34319 Eigenvalues --- 0.34398 0.34457 0.34519 0.34616 0.34751 Eigenvalues --- 0.35956 0.40668 0.41279 0.41406 0.41859 Eigenvalues --- 0.42599 0.51229 0.51259 0.51398 0.51449 Eigenvalues --- 0.51913 0.64910 0.83253 1.002391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.99248 0.11377 -0.04299 -0.01288 -0.02255 DIIS coeff's: 0.00577 0.01202 -0.11550 0.11531 -0.00443 DIIS coeff's: -0.03045 -0.01053 Cosine: 0.760 > 0.500 Length: 1.079 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.02309782 RMS(Int)= 0.00028267 Iteration 2 RMS(Cart)= 0.00037058 RMS(Int)= 0.00001640 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001640 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88017 0.00080 -0.00011 0.00154 0.00143 2.88160 R2 2.29675 0.00011 0.00031 -0.00033 -0.00002 2.29673 R3 2.52990 0.00179 0.00056 0.00073 0.00129 2.53120 R4 2.93322 -0.00012 0.00079 0.00025 0.00104 2.93426 R5 2.67614 0.00016 -0.00074 0.00075 0.00001 2.67615 R6 2.07894 -0.00010 -0.00001 -0.00057 -0.00058 2.07836 R7 2.92498 0.00029 -0.00032 -0.00075 -0.00107 2.92391 R8 2.69340 0.00007 -0.00010 -0.00041 -0.00051 2.69290 R9 2.06474 0.00000 0.00005 -0.00005 -0.00000 2.06474 R10 2.90228 -0.00002 -0.00072 0.00074 0.00002 2.90231 R11 2.67826 0.00015 -0.00002 0.00100 0.00098 2.67924 R12 2.07351 -0.00011 0.00007 -0.00038 -0.00031 2.07320 R13 2.88128 0.00006 -0.00079 0.00077 -0.00002 2.88126 R14 2.68944 0.00002 0.00001 0.00005 0.00005 2.68949 R15 2.08566 -0.00007 0.00019 -0.00032 -0.00013 2.08553 R16 2.70776 -0.00014 0.00039 -0.00051 -0.00011 2.70765 R17 2.08020 -0.00002 0.00016 -0.00018 -0.00002 2.08018 R18 2.07160 0.00003 0.00010 -0.00006 0.00004 2.07164 R19 1.84288 0.00097 0.00100 0.00082 0.00182 1.84471 R20 1.84781 0.00009 0.00016 0.00039 0.00055 1.84836 R21 1.85030 -0.00000 0.00017 0.00016 0.00033 1.85063 R22 1.84174 -0.00020 -0.00018 -0.00020 -0.00038 1.84136 R23 1.83860 0.00018 -0.00022 0.00048 0.00026 1.83886 R24 1.82935 0.00005 -0.00029 0.00030 0.00000 1.82935 A1 2.13919 -0.00013 0.00102 -0.00022 0.00080 2.13999 A2 1.98194 -0.00002 -0.00212 0.00087 -0.00124 1.98070 A3 2.16167 0.00015 0.00113 -0.00064 0.00050 2.16217 A4 1.95512 0.00018 -0.00309 0.00020 -0.00293 1.95218 A5 1.88322 0.00012 0.00084 0.00038 0.00119 1.88440 A6 1.87683 -0.00023 0.00169 -0.00122 0.00042 1.87725 A7 1.90412 -0.00016 0.00028 0.00098 0.00126 1.90538 A8 1.90813 0.00007 -0.00075 0.00095 0.00019 1.90832 A9 1.93662 0.00002 0.00121 -0.00137 -0.00016 1.93647 A10 1.98408 0.00006 -0.00053 -0.00048 -0.00100 1.98309 A11 1.88687 0.00010 -0.00128 0.00036 -0.00093 1.88594 A12 1.90494 -0.00016 0.00029 0.00038 0.00068 1.90562 A13 1.91317 -0.00015 0.00118 -0.00109 0.00005 1.91321 A14 1.88310 0.00010 0.00021 -0.00022 -0.00001 1.88310 A15 1.88973 0.00006 0.00020 0.00115 0.00133 1.89106 A16 1.92512 0.00020 -0.00058 0.00119 0.00064 1.92575 A17 1.93890 -0.00002 0.00129 -0.00135 -0.00005 1.93885 A18 1.91332 -0.00002 -0.00028 0.00023 -0.00008 1.91324 A19 1.93518 -0.00011 0.00049 -0.00013 0.00040 1.93558 A20 1.88147 -0.00005 0.00005 0.00024 0.00029 1.88176 A21 1.86802 -0.00001 -0.00105 -0.00017 -0.00125 1.86678 A22 1.96100 -0.00015 -0.00052 0.00028 -0.00025 1.96075 A23 1.87539 -0.00005 -0.00005 -0.00034 -0.00040 1.87499 A24 1.89924 0.00005 -0.00008 0.00008 0.00001 1.89925 A25 1.91246 0.00016 -0.00011 0.00061 0.00046 1.91293 A26 1.88958 0.00001 0.00004 -0.00017 -0.00015 1.88943 A27 1.92639 -0.00001 0.00081 -0.00047 0.00034 1.92672 A28 1.84303 0.00008 -0.00138 0.00120 -0.00019 1.84284 A29 1.90815 0.00001 -0.00012 0.00021 0.00009 1.90824 A30 1.92924 -0.00011 0.00005 -0.00017 -0.00010 1.92914 A31 1.93444 0.00002 0.00042 -0.00013 0.00023 1.93467 A32 1.95084 0.00000 0.00086 -0.00077 0.00007 1.95091 A33 1.89765 0.00000 0.00021 -0.00029 -0.00011 1.89755 A34 1.86914 0.00026 -0.00156 0.00175 0.00019 1.86933 A35 1.84606 -0.00028 -0.00096 -0.00140 -0.00235 1.84370 A36 1.81300 0.00044 -0.00035 0.00181 0.00146 1.81446 A37 1.82574 0.00028 0.00017 0.00245 0.00262 1.82836 A38 1.83304 0.00011 -0.00039 0.00050 0.00012 1.83316 A39 1.89290 -0.00019 0.00050 -0.00112 -0.00062 1.89228 D1 -2.16171 0.00008 0.02992 0.00207 0.03198 -2.12973 D2 -0.06557 0.00007 0.02889 0.00365 0.03253 -0.03304 D3 2.02455 0.00004 0.03163 0.00157 0.03323 2.05778 D4 1.00858 0.00006 0.02792 0.00173 0.02964 1.03822 D5 3.10473 0.00004 0.02689 0.00331 0.03019 3.13491 D6 -1.08834 0.00001 0.02964 0.00123 0.03088 -1.05746 D7 3.13128 0.00001 0.00231 0.00245 0.00474 3.13602 D8 0.01882 -0.00001 0.00024 0.00210 0.00236 0.02118 D9 -2.77715 0.00006 0.00585 0.00609 0.01195 -2.76520 D10 1.37769 0.00014 0.00569 0.00754 0.01321 1.39090 D11 -0.67420 0.00011 0.00603 0.00576 0.01177 -0.66243 D12 1.42213 -0.00009 0.00663 0.00484 0.01147 1.43360 D13 -0.70622 -0.00001 0.00647 0.00629 0.01274 -0.69348 D14 -2.75811 -0.00004 0.00681 0.00451 0.01129 -2.74681 D15 -0.69857 -0.00007 0.00540 0.00532 0.01076 -0.68781 D16 -2.82692 0.00002 0.00525 0.00677 0.01203 -2.81489 D17 1.40438 -0.00001 0.00558 0.00498 0.01058 1.41496 D18 0.19191 -0.00027 -0.02448 -0.00945 -0.03394 0.15797 D19 2.31987 -0.00008 -0.02764 -0.00839 -0.03603 2.28384 D20 -1.86001 -0.00008 -0.02764 -0.00744 -0.03507 -1.89508 D21 2.76516 0.00002 0.00728 0.01641 0.02370 2.78886 D22 -1.36495 0.00000 0.00850 0.01614 0.02463 -1.34032 D23 0.69602 -0.00003 0.00776 0.01525 0.02301 0.71904 D24 -1.40433 0.00007 0.00611 0.01575 0.02186 -1.38246 D25 0.74875 0.00006 0.00733 0.01548 0.02279 0.77154 D26 2.80973 0.00003 0.00659 0.01458 0.02117 2.83090 D27 0.64996 0.00012 0.00707 0.01640 0.02348 0.67343 D28 2.80303 0.00010 0.00829 0.01613 0.02441 2.82744 D29 -1.41918 0.00007 0.00755 0.01523 0.02279 -1.39639 D30 0.47746 -0.00001 -0.00133 -0.00560 -0.00694 0.47052 D31 -1.69395 -0.00006 -0.00061 -0.00453 -0.00512 -1.69907 D32 2.53910 -0.00012 -0.00158 -0.00432 -0.00591 2.53319 D33 3.09027 -0.00007 0.00145 -0.00670 -0.00526 3.08502 D34 -1.08800 -0.00000 0.00090 -0.00600 -0.00510 -1.09310 D35 0.99797 -0.00001 0.00180 -0.00671 -0.00492 0.99305 D36 0.93503 -0.00011 -0.00019 -0.00572 -0.00592 0.92911 D37 3.03994 -0.00004 -0.00074 -0.00503 -0.00576 3.03418 D38 -1.15727 -0.00005 0.00016 -0.00574 -0.00558 -1.16285 D39 -1.10440 -0.00000 0.00078 -0.00558 -0.00481 -1.10921 D40 1.00051 0.00007 0.00022 -0.00489 -0.00465 0.99585 D41 3.08648 0.00005 0.00112 -0.00560 -0.00447 3.08200 D42 -0.75577 -0.00010 0.00415 -0.01405 -0.00989 -0.76566 D43 1.39153 0.00007 0.00475 -0.01356 -0.00882 1.38271 D44 -2.84397 -0.00006 0.00446 -0.01345 -0.00899 -2.85296 D45 3.04040 0.00003 0.00067 -0.00181 -0.00113 3.03927 D46 0.95837 -0.00004 0.00110 -0.00243 -0.00134 0.95702 D47 -1.12997 0.00002 0.00089 -0.00210 -0.00121 -1.13118 D48 0.95701 0.00009 0.00117 -0.00196 -0.00078 0.95623 D49 -1.12502 0.00002 0.00160 -0.00258 -0.00099 -1.12602 D50 3.06982 0.00007 0.00139 -0.00226 -0.00086 3.06896 D51 -1.14488 -0.00000 0.00026 -0.00164 -0.00137 -1.14625 D52 3.05627 -0.00007 0.00069 -0.00227 -0.00159 3.05469 D53 0.96794 -0.00001 0.00048 -0.00194 -0.00145 0.96648 D54 -2.90531 0.00008 0.00228 -0.00220 0.00007 -2.90524 D55 -0.77001 -0.00004 0.00152 -0.00171 -0.00021 -0.77022 D56 1.30933 0.00006 0.00193 -0.00184 0.00011 1.30944 D57 -2.94138 -0.00005 0.00538 -0.00034 0.00503 -2.93635 D58 -0.87683 0.00002 0.00464 0.00055 0.00515 -0.87168 D59 1.24309 0.00003 0.00563 -0.00045 0.00523 1.24832 Item Value Threshold Converged? Maximum Force 0.001788 0.002500 YES RMS Force 0.000225 0.001667 YES Maximum Displacement 0.076862 0.010000 NO RMS Displacement 0.023105 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524879 0.000000 3 C 2.549289 1.552746 0.000000 4 C 3.905631 2.594314 1.547267 0.000000 5 C 4.976598 3.905186 2.530738 1.535835 0.000000 6 C 6.333743 5.116719 3.901091 2.542415 1.524699 7 O 1.215375 2.408335 3.506509 4.894141 6.018154 8 O 1.339451 2.397363 2.956358 4.223650 4.997178 9 O 2.379731 1.416157 2.420878 3.199697 4.631006 10 O 3.117116 2.411093 1.425020 2.430095 3.114956 11 O 4.628657 3.177130 2.445966 1.417792 2.433629 12 O 4.900110 4.141231 2.895981 2.386160 1.423217 13 O 7.284068 6.228704 4.884824 3.747128 2.356206 14 H 2.132310 1.099822 2.179832 2.692468 4.031839 15 H 2.629069 2.172513 1.092612 2.150973 2.579680 16 H 4.025298 2.705570 2.176610 1.097088 2.143246 17 H 5.200681 4.249542 2.728297 2.161081 1.103614 18 H 6.425187 5.165714 4.194763 2.740954 2.155867 19 H 6.719930 5.398095 4.228708 2.836506 2.167709 20 H 1.875153 3.229247 3.835852 5.171033 5.895334 21 H 2.217219 1.925847 3.104867 4.102371 5.481673 22 H 3.032686 2.274222 1.913922 2.852656 3.835488 23 H 4.613374 3.299139 2.439477 1.914005 2.709660 24 H 5.840582 5.110338 3.819886 3.204504 1.921152 25 H 8.106646 6.991421 5.720690 4.466454 3.202672 6 7 8 9 10 6 C 0.000000 7 O 7.376420 0.000000 8 O 6.381833 2.255310 0.000000 9 O 5.688855 2.636969 3.586266 0.000000 10 O 4.442462 3.696336 3.753718 2.624200 0.000000 11 O 2.894473 5.398118 5.256183 3.147390 2.727003 12 O 2.409624 6.045163 4.538999 5.201405 3.759884 13 O 1.432824 8.356092 7.144374 6.919194 5.330011 14 H 5.056786 3.075862 2.656661 2.080617 3.337519 15 H 4.062720 3.699572 2.520438 3.324412 2.050567 16 H 2.788497 5.084985 4.229341 3.445104 3.353040 17 H 2.144049 6.126951 5.292743 4.832229 2.788067 18 H 1.100782 7.512025 6.432603 5.789298 4.997761 19 H 1.096263 7.661755 6.963513 5.703961 4.518074 20 H 7.309058 2.305483 0.976176 4.254109 4.445670 21 H 6.615649 2.010847 3.546835 0.978110 3.150441 22 H 5.037200 3.369909 3.974393 1.955782 0.979309 23 H 3.362056 5.253465 5.330101 3.094953 2.178413 24 H 2.406666 6.978059 5.409313 6.140393 4.541550 25 H 1.966378 9.191813 7.969656 7.643102 6.207398 11 12 13 14 15 11 O 0.000000 12 O 3.642120 0.000000 13 O 4.236713 2.695751 0.000000 14 H 3.363562 4.136468 6.212751 0.000000 15 H 3.342775 2.403522 4.789329 2.643780 0.000000 16 H 2.030054 2.583061 4.024203 2.343043 2.616241 17 H 2.737946 2.082822 2.626508 4.630115 2.772657 18 H 3.148681 2.697964 2.094604 4.870908 4.369339 19 H 2.626836 3.360554 2.102466 5.424152 4.615495 20 H 6.171059 5.378753 8.012176 3.533344 3.363238 21 H 4.105309 5.946158 7.804521 2.618438 3.851592 22 H 2.789839 4.575084 6.062461 3.261159 2.759940 23 H 0.974405 3.960455 4.549194 3.773899 3.361347 24 H 4.318487 0.973084 2.148122 5.095630 3.304096 25 H 4.826005 3.519376 0.968051 6.882235 5.670622 16 17 18 19 20 16 H 0.000000 17 H 3.053238 0.000000 18 H 2.536312 3.056310 0.000000 19 H 3.230573 2.452415 1.785543 0.000000 20 H 5.205435 6.114555 7.385797 7.895372 0.000000 21 H 4.336870 5.617406 6.730363 6.651553 4.017317 22 H 3.657873 3.598577 5.503478 4.978467 4.620615 23 H 2.798041 2.615805 3.857797 2.997751 6.178154 24 H 3.396297 2.386451 2.770495 3.421748 6.203168 25 H 4.604654 3.545619 2.285744 2.426976 8.854498 21 22 23 24 25 21 H 0.000000 22 H 2.419225 0.000000 23 H 3.963698 2.201888 0.000000 24 H 6.896072 5.397178 4.614194 0.000000 25 H 8.558047 6.889195 5.220718 2.933089 0.000000 Framework group C1[X(C6H12O7)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884402 0.644755 -0.151715 2 6 0 -1.731333 -0.259135 -0.574411 3 6 0 -0.457661 -0.007687 0.277383 4 6 0 0.848678 -0.474351 -0.407992 5 6 0 2.061134 0.230578 0.217959 6 6 0 3.381317 -0.254808 -0.370448 7 8 0 -3.956980 0.208716 0.217854 8 8 0 -2.606328 1.950559 -0.259792 9 8 0 -2.145374 -1.602940 -0.406315 10 8 0 -0.615647 -0.687895 1.519575 11 8 0 0.988663 -1.883247 -0.333496 12 8 0 1.914853 1.625486 -0.023658 13 8 0 4.390680 0.583780 0.204829 14 1 0 -1.511460 -0.044537 -1.630448 15 1 0 -0.366745 1.062091 0.480139 16 1 0 0.820303 -0.211450 -1.472737 17 1 0 2.070444 0.027060 1.302605 18 1 0 3.355661 -0.142319 -1.465167 19 1 0 3.544393 -1.311657 -0.129055 20 1 0 -3.401904 2.438215 0.026863 21 1 0 -3.102027 -1.561068 -0.206913 22 1 0 -1.220671 -1.428373 1.308191 23 1 0 0.743501 -2.108965 0.582153 24 1 0 2.784492 2.010006 0.183137 25 1 0 5.218695 0.439203 -0.275391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6239926 0.3855734 0.3384861 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 901.0728978690 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -762.384782739 A.U. after 11 cycles Convg = 0.5527D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001186105 RMS 0.000159616 Step number 13 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 1.28D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00116 0.00234 0.00339 0.00449 0.00604 Eigenvalues --- 0.00742 0.01352 0.01366 0.01406 0.01778 Eigenvalues --- 0.03876 0.03944 0.04306 0.04339 0.04508 Eigenvalues --- 0.04777 0.04984 0.05281 0.05473 0.05703 Eigenvalues --- 0.05786 0.06035 0.07157 0.07344 0.07663 Eigenvalues --- 0.08166 0.11039 0.13414 0.15628 0.15965 Eigenvalues --- 0.16001 0.16063 0.16181 0.16447 0.16617 Eigenvalues --- 0.18099 0.18995 0.19264 0.19929 0.20709 Eigenvalues --- 0.21079 0.22692 0.23038 0.25498 0.26968 Eigenvalues --- 0.27398 0.28076 0.30022 0.30629 0.34382 Eigenvalues --- 0.34416 0.34487 0.34547 0.34625 0.34759 Eigenvalues --- 0.35445 0.40682 0.41306 0.41711 0.41870 Eigenvalues --- 0.42649 0.51231 0.51263 0.51399 0.51458 Eigenvalues --- 0.52181 0.62711 0.84108 0.995051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.10839 0.01537 -0.16000 0.01905 0.02219 DIIS coeff's: -0.01414 0.01268 0.00972 -0.04050 0.03989 DIIS coeff's: 0.01694 -0.02590 -0.00371 Cosine: 0.930 > 0.500 Length: 0.964 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01637617 RMS(Int)= 0.00007954 Iteration 2 RMS(Cart)= 0.00013632 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000577 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88160 0.00005 0.00095 0.00005 0.00100 2.88261 R2 2.29673 -0.00003 0.00004 -0.00018 -0.00014 2.29659 R3 2.53120 0.00119 0.00077 0.00073 0.00149 2.53269 R4 2.93426 0.00051 -0.00025 0.00135 0.00110 2.93537 R5 2.67615 0.00028 0.00036 0.00040 0.00076 2.67691 R6 2.07836 -0.00014 -0.00007 -0.00044 -0.00051 2.07785 R7 2.92391 0.00001 -0.00043 -0.00071 -0.00114 2.92277 R8 2.69290 -0.00006 0.00014 -0.00091 -0.00078 2.69212 R9 2.06474 0.00011 0.00004 0.00021 0.00024 2.06498 R10 2.90231 -0.00006 -0.00038 0.00024 -0.00014 2.90217 R11 2.67924 -0.00003 0.00051 0.00012 0.00064 2.67987 R12 2.07320 -0.00001 -0.00007 -0.00010 -0.00018 2.07302 R13 2.88126 0.00015 -0.00016 0.00020 0.00004 2.88131 R14 2.68949 -0.00006 0.00005 -0.00011 -0.00005 2.68944 R15 2.08553 -0.00010 0.00009 -0.00040 -0.00031 2.08522 R16 2.70765 -0.00008 0.00002 -0.00022 -0.00020 2.70745 R17 2.08018 -0.00002 0.00009 -0.00011 -0.00002 2.08016 R18 2.07164 0.00001 0.00006 0.00002 0.00008 2.07171 R19 1.84471 0.00006 0.00111 0.00000 0.00111 1.84581 R20 1.84836 0.00006 -0.00009 0.00021 0.00012 1.84848 R21 1.85063 -0.00022 -0.00010 -0.00036 -0.00046 1.85017 R22 1.84136 -0.00017 -0.00014 -0.00046 -0.00060 1.84076 R23 1.83886 0.00005 -0.00007 0.00012 0.00005 1.83891 R24 1.82935 0.00005 -0.00012 0.00018 0.00006 1.82941 A1 2.13999 -0.00018 -0.00035 -0.00023 -0.00057 2.13942 A2 1.98070 -0.00006 -0.00025 0.00009 -0.00015 1.98055 A3 2.16217 0.00024 0.00058 0.00020 0.00078 2.16295 A4 1.95218 0.00010 -0.00009 0.00051 0.00040 1.95259 A5 1.88440 -0.00028 -0.00019 -0.00067 -0.00087 1.88354 A6 1.87725 -0.00001 -0.00037 -0.00024 -0.00061 1.87664 A7 1.90538 0.00038 0.00044 0.00195 0.00238 1.90776 A8 1.90832 -0.00009 0.00008 -0.00001 0.00005 1.90837 A9 1.93647 -0.00010 0.00016 -0.00162 -0.00145 1.93501 A10 1.98309 -0.00013 -0.00076 -0.00055 -0.00130 1.98179 A11 1.88594 0.00042 0.00117 0.00085 0.00202 1.88796 A12 1.90562 -0.00012 -0.00011 0.00037 0.00026 1.90588 A13 1.91321 -0.00020 0.00058 0.00006 0.00063 1.91384 A14 1.88310 0.00010 -0.00058 -0.00024 -0.00082 1.88228 A15 1.89106 -0.00008 -0.00030 -0.00050 -0.00080 1.89026 A16 1.92575 0.00016 -0.00037 0.00130 0.00094 1.92669 A17 1.93885 -0.00003 0.00065 -0.00012 0.00053 1.93938 A18 1.91324 -0.00004 -0.00027 -0.00017 -0.00046 1.91278 A19 1.93558 -0.00005 0.00063 0.00017 0.00082 1.93640 A20 1.88176 -0.00006 0.00003 -0.00028 -0.00026 1.88150 A21 1.86678 0.00002 -0.00070 -0.00098 -0.00169 1.86509 A22 1.96075 -0.00009 -0.00016 0.00011 -0.00005 1.96070 A23 1.87499 -0.00004 -0.00057 -0.00002 -0.00059 1.87440 A24 1.89925 0.00002 -0.00010 0.00022 0.00012 1.89937 A25 1.91293 0.00009 0.00036 -0.00016 0.00018 1.91311 A26 1.88943 0.00004 0.00008 0.00025 0.00032 1.88976 A27 1.92672 -0.00002 0.00043 -0.00041 0.00001 1.92674 A28 1.84284 0.00013 -0.00055 0.00065 0.00010 1.84293 A29 1.90824 0.00003 0.00003 0.00010 0.00012 1.90836 A30 1.92914 -0.00009 0.00002 -0.00042 -0.00039 1.92875 A31 1.93467 -0.00001 0.00033 -0.00003 0.00028 1.93495 A32 1.95091 -0.00004 0.00025 -0.00003 0.00022 1.95113 A33 1.89755 -0.00001 -0.00006 -0.00025 -0.00031 1.89723 A34 1.86933 0.00018 -0.00129 0.00139 0.00010 1.86943 A35 1.84370 0.00010 -0.00024 0.00005 -0.00020 1.84350 A36 1.81446 0.00013 0.00145 -0.00067 0.00079 1.81525 A37 1.82836 0.00004 0.00167 -0.00008 0.00160 1.82996 A38 1.83316 0.00003 0.00008 0.00016 0.00024 1.83340 A39 1.89228 -0.00008 0.00011 -0.00045 -0.00033 1.89194 D1 -2.12973 -0.00016 -0.00222 0.00059 -0.00162 -2.13135 D2 -0.03304 0.00018 -0.00188 0.00288 0.00100 -0.03203 D3 2.05778 -0.00010 -0.00198 0.00045 -0.00153 2.05624 D4 1.03822 -0.00022 -0.00289 -0.00142 -0.00431 1.03391 D5 3.13491 0.00013 -0.00255 0.00086 -0.00169 3.13323 D6 -1.05746 -0.00015 -0.00265 -0.00156 -0.00422 -1.06168 D7 3.13602 0.00004 0.00129 0.00224 0.00352 3.13955 D8 0.02118 -0.00001 0.00060 0.00021 0.00082 0.02199 D9 -2.76520 0.00002 0.00557 0.00685 0.01243 -2.75277 D10 1.39090 0.00006 0.00450 0.00653 0.01104 1.40194 D11 -0.66243 -0.00002 0.00427 0.00645 0.01071 -0.65172 D12 1.43360 0.00007 0.00561 0.00609 0.01170 1.44530 D13 -0.69348 0.00010 0.00454 0.00577 0.01030 -0.68318 D14 -2.74681 0.00002 0.00430 0.00568 0.00997 -2.73684 D15 -0.68781 0.00001 0.00509 0.00687 0.01196 -0.67585 D16 -2.81489 0.00004 0.00402 0.00655 0.01056 -2.80433 D17 1.41496 -0.00004 0.00378 0.00646 0.01024 1.42520 D18 0.15797 -0.00014 0.00053 -0.00678 -0.00625 0.15172 D19 2.28384 0.00003 0.00054 -0.00540 -0.00486 2.27898 D20 -1.89508 0.00010 0.00101 -0.00517 -0.00416 -1.89924 D21 2.78886 -0.00014 0.00517 0.01540 0.02058 2.80944 D22 -1.34032 -0.00011 0.00621 0.01646 0.02267 -1.31765 D23 0.71904 -0.00013 0.00555 0.01507 0.02062 0.73965 D24 -1.38246 0.00018 0.00659 0.01616 0.02275 -1.35971 D25 0.77154 0.00020 0.00763 0.01722 0.02484 0.79638 D26 2.83090 0.00018 0.00696 0.01583 0.02279 2.85369 D27 0.67343 0.00003 0.00620 0.01546 0.02167 0.69511 D28 2.82744 0.00005 0.00724 0.01652 0.02375 2.85120 D29 -1.39639 0.00003 0.00658 0.01512 0.02170 -1.37468 D30 0.47052 -0.00007 0.00328 -0.00866 -0.00539 0.46513 D31 -1.69907 -0.00006 0.00306 -0.00858 -0.00551 -1.70458 D32 2.53319 -0.00002 0.00362 -0.00803 -0.00441 2.52878 D33 3.08502 0.00001 0.00152 0.00111 0.00262 3.08764 D34 -1.09310 0.00004 0.00146 0.00096 0.00243 -1.09067 D35 0.99305 0.00000 0.00159 0.00058 0.00217 0.99522 D36 0.92911 -0.00003 0.00049 0.00023 0.00071 0.92983 D37 3.03418 -0.00000 0.00043 0.00008 0.00051 3.03469 D38 -1.16285 -0.00003 0.00057 -0.00030 0.00026 -1.16260 D39 -1.10921 0.00001 0.00097 0.00149 0.00246 -1.10676 D40 0.99585 0.00004 0.00091 0.00134 0.00226 0.99811 D41 3.08200 0.00001 0.00105 0.00095 0.00200 3.08401 D42 -0.76566 -0.00010 -0.00350 -0.01027 -0.01377 -0.77943 D43 1.38271 0.00005 -0.00305 -0.00856 -0.01161 1.37110 D44 -2.85296 -0.00005 -0.00309 -0.00939 -0.01248 -2.86544 D45 3.03927 0.00003 0.00212 -0.00183 0.00029 3.03957 D46 0.95702 -0.00003 0.00206 -0.00221 -0.00016 0.95686 D47 -1.13118 0.00001 0.00210 -0.00171 0.00040 -1.13079 D48 0.95623 0.00008 0.00271 -0.00176 0.00095 0.95718 D49 -1.12602 0.00001 0.00265 -0.00214 0.00050 -1.12552 D50 3.06896 0.00006 0.00269 -0.00164 0.00105 3.07002 D51 -1.14625 0.00003 0.00195 -0.00132 0.00063 -1.14562 D52 3.05469 -0.00004 0.00188 -0.00170 0.00018 3.05486 D53 0.96648 0.00000 0.00192 -0.00119 0.00073 0.96721 D54 -2.90524 0.00006 -0.00129 -0.00057 -0.00186 -2.90710 D55 -0.77022 -0.00003 -0.00163 -0.00055 -0.00219 -0.77241 D56 1.30944 0.00007 -0.00108 -0.00060 -0.00167 1.30777 D57 -2.93635 -0.00006 -0.00056 -0.00040 -0.00096 -2.93731 D58 -0.87168 0.00004 -0.00068 0.00008 -0.00061 -0.87230 D59 1.24832 -0.00001 -0.00041 -0.00028 -0.00067 1.24765 Item Value Threshold Converged? Maximum Force 0.001186 0.002500 YES RMS Force 0.000160 0.001667 YES Maximum Displacement 0.044802 0.010000 NO RMS Displacement 0.016396 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525410 0.000000 3 C 2.550561 1.553329 0.000000 4 C 3.903092 2.593195 1.546663 0.000000 5 C 4.980539 3.908740 2.531006 1.535761 0.000000 6 C 6.334363 5.117807 3.901107 2.542326 1.524721 7 O 1.215302 2.408385 3.507979 4.894292 6.020781 8 O 1.340241 2.398341 2.955655 4.215297 5.000995 9 O 2.379738 1.416559 2.423727 3.207889 4.634211 10 O 3.126687 2.413012 1.424609 2.429799 3.101820 11 O 4.620779 3.163361 2.446173 1.418128 2.434522 12 O 4.907211 4.153085 2.894491 2.385557 1.423189 13 O 7.288864 6.232948 4.885108 3.747028 2.356228 14 H 2.132116 1.099552 2.180184 2.686962 4.039111 15 H 2.627058 2.173311 1.092741 2.149925 2.587382 16 H 4.020499 2.710802 2.175673 1.096994 2.142916 17 H 5.207914 4.250074 2.729970 2.160987 1.103450 18 H 6.422589 5.168504 4.193821 2.740905 2.155968 19 H 6.718147 5.393177 4.228912 2.835924 2.167476 20 H 1.876330 3.230781 3.835345 5.163545 5.898468 21 H 2.215977 1.926106 3.105617 4.108523 5.482897 22 H 3.042444 2.275920 1.913955 2.855398 3.824282 23 H 4.617101 3.291205 2.446681 1.915189 2.705939 24 H 5.848441 5.121785 3.818536 3.204354 1.921311 25 H 8.109888 6.995147 5.720719 4.466262 3.202668 6 7 8 9 10 6 C 0.000000 7 O 7.377686 0.000000 8 O 6.379342 2.256422 0.000000 9 O 5.693933 2.635880 3.587116 0.000000 10 O 4.434343 3.707258 3.761910 2.625556 0.000000 11 O 2.895797 5.394813 5.244558 3.143396 2.739154 12 O 2.409776 6.048945 4.545418 5.211556 3.739679 13 O 1.432720 8.359161 7.149782 6.922470 5.315513 14 H 5.057800 3.074850 2.658597 2.079741 3.337212 15 H 4.067419 3.696282 2.517091 3.325328 2.049733 16 H 2.786963 5.085639 4.210697 3.468345 3.355107 17 H 2.144189 6.130610 5.306567 4.824788 2.771023 18 H 1.100771 7.512156 6.421153 5.802764 4.992423 19 H 1.096303 7.661470 6.959888 5.702515 4.515056 20 H 7.306439 2.307254 0.976762 4.255295 4.455156 21 H 6.619304 2.008160 3.546662 0.978175 3.152106 22 H 5.030804 3.381919 3.982502 1.956825 0.979066 23 H 3.355977 5.260496 5.333933 3.087164 2.198599 24 H 2.407931 6.981863 5.418298 6.148907 4.519208 25 H 1.966086 9.194254 7.971619 7.648143 6.194741 11 12 13 14 15 11 O 0.000000 12 O 3.642452 0.000000 13 O 4.237820 2.696552 0.000000 14 H 3.334559 4.161777 6.221921 0.000000 15 H 3.345563 2.404337 4.797239 2.648532 0.000000 16 H 2.029029 2.583111 4.023201 2.344561 2.605961 17 H 2.738811 2.082681 2.626448 4.633941 2.790185 18 H 3.149953 2.698019 2.094705 4.873164 4.367032 19 H 2.627573 3.360544 2.102555 5.413541 4.622419 20 H 6.162143 5.381740 8.016788 3.536102 3.358521 21 H 4.103336 5.952567 7.805886 2.619039 3.848671 22 H 2.800202 4.561192 6.048968 3.259940 2.758651 23 H 0.974088 3.958229 4.542234 3.752283 3.374607 24 H 4.319601 0.973109 2.149978 5.121173 3.307045 25 H 4.826860 3.520409 0.968082 6.889701 5.676652 16 17 18 19 20 16 H 0.000000 17 H 3.052924 0.000000 18 H 2.534602 3.056413 0.000000 19 H 3.228098 2.452590 1.785365 0.000000 20 H 5.187436 6.128594 7.373623 7.892985 0.000000 21 H 4.356139 5.609001 6.741772 6.650187 4.017331 22 H 3.668487 3.578224 5.503565 4.973850 4.630447 23 H 2.799059 2.611064 3.853280 2.989589 6.185537 24 H 3.396805 2.385869 2.772073 3.422914 6.208688 25 H 4.603392 3.545451 2.285826 2.426603 8.855666 21 22 23 24 25 21 H 0.000000 22 H 2.422136 0.000000 23 H 3.960596 2.213995 0.000000 24 H 6.900854 5.380141 4.610726 0.000000 25 H 8.561352 6.878088 5.213051 2.935527 0.000000 Framework group C1[X(C6H12O7)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886671 0.642283 -0.156903 2 6 0 -1.734254 -0.268949 -0.567352 3 6 0 -0.457544 -0.003294 0.276609 4 6 0 0.846830 -0.466429 -0.413522 5 6 0 2.062286 0.227210 0.219010 6 6 0 3.380033 -0.254172 -0.378140 7 8 0 -3.958476 0.211944 0.221253 8 8 0 -2.606814 1.946884 -0.283162 9 8 0 -2.150175 -1.609782 -0.378104 10 8 0 -0.602990 -0.673432 1.525316 11 8 0 0.981772 -1.876988 -0.356956 12 8 0 1.918680 1.625280 -0.005141 13 8 0 4.392831 0.573904 0.205998 14 1 0 -1.517715 -0.071911 -1.627211 15 1 0 -0.371494 1.068679 0.470394 16 1 0 0.818840 -0.191781 -1.475209 17 1 0 2.072952 0.010332 1.300885 18 1 0 3.352633 -0.127853 -1.471295 19 1 0 3.540153 -1.314601 -0.150691 20 1 0 -3.401048 2.439893 0.000032 21 1 0 -3.105364 -1.562821 -0.172590 22 1 0 -1.208265 -1.416785 1.326221 23 1 0 0.747991 -2.113608 0.558579 24 1 0 2.789005 2.005736 0.206353 25 1 0 5.219605 0.432342 -0.277312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6258674 0.3851878 0.3384878 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 900.9543776049 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -762.384797106 A.U. after 10 cycles Convg = 0.9914D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000497733 RMS 0.000094370 Step number 14 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 8.00D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00079 0.00234 0.00326 0.00452 0.00620 Eigenvalues --- 0.00773 0.01356 0.01366 0.01409 0.01641 Eigenvalues --- 0.03884 0.04220 0.04308 0.04317 0.04458 Eigenvalues --- 0.04864 0.04985 0.05475 0.05596 0.05693 Eigenvalues --- 0.05805 0.06031 0.07190 0.07359 0.07632 Eigenvalues --- 0.08295 0.11064 0.13384 0.15684 0.15984 Eigenvalues --- 0.16000 0.16133 0.16254 0.16432 0.16718 Eigenvalues --- 0.18236 0.18621 0.19656 0.19802 0.20882 Eigenvalues --- 0.21125 0.22971 0.23041 0.25442 0.27099 Eigenvalues --- 0.27381 0.28226 0.30144 0.30500 0.34351 Eigenvalues --- 0.34415 0.34460 0.34586 0.34647 0.34788 Eigenvalues --- 0.37567 0.40795 0.41320 0.41804 0.41881 Eigenvalues --- 0.43595 0.51236 0.51265 0.51377 0.51475 Eigenvalues --- 0.52251 0.66882 0.81955 1.000231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.32646 -0.07168 -0.32381 -0.07273 0.12905 DIIS coeff's: 0.02464 -0.00953 -0.00697 0.01013 -0.00963 DIIS coeff's: 0.01866 0.00723 -0.02754 0.00573 Cosine: 0.873 > 0.500 Length: 1.096 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01497208 RMS(Int)= 0.00006682 Iteration 2 RMS(Cart)= 0.00012978 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88261 -0.00015 0.00093 -0.00059 0.00033 2.88294 R2 2.29659 -0.00006 -0.00033 0.00010 -0.00023 2.29635 R3 2.53269 0.00050 0.00139 0.00051 0.00189 2.53458 R4 2.93537 0.00023 0.00013 0.00064 0.00078 2.93614 R5 2.67691 -0.00004 0.00030 -0.00018 0.00012 2.67703 R6 2.07785 -0.00001 -0.00019 0.00001 -0.00019 2.07766 R7 2.92277 -0.00027 -0.00035 -0.00171 -0.00205 2.92072 R8 2.69212 0.00004 0.00005 -0.00046 -0.00041 2.69171 R9 2.06498 0.00005 0.00012 0.00017 0.00029 2.06527 R10 2.90217 -0.00003 -0.00001 -0.00010 -0.00011 2.90206 R11 2.67987 -0.00002 -0.00001 0.00028 0.00027 2.68014 R12 2.07302 0.00007 -0.00001 0.00015 0.00014 2.07316 R13 2.88131 0.00015 0.00022 0.00009 0.00032 2.88162 R14 2.68944 -0.00002 -0.00004 -0.00004 -0.00007 2.68936 R15 2.08522 -0.00008 -0.00029 -0.00009 -0.00038 2.08483 R16 2.70745 -0.00007 -0.00028 -0.00002 -0.00030 2.70715 R17 2.08016 -0.00001 -0.00004 0.00003 -0.00001 2.08014 R18 2.07171 0.00002 0.00004 0.00008 0.00012 2.07183 R19 1.84581 -0.00048 0.00021 -0.00002 0.00018 1.84600 R20 1.84848 0.00003 0.00009 0.00002 0.00011 1.84860 R21 1.85017 -0.00004 -0.00025 -0.00006 -0.00031 1.84986 R22 1.84076 -0.00001 -0.00020 -0.00006 -0.00027 1.84049 R23 1.83891 0.00000 0.00016 -0.00015 0.00001 1.83892 R24 1.82941 0.00003 0.00009 -0.00002 0.00006 1.82947 A1 2.13942 0.00007 0.00045 -0.00029 0.00018 2.13960 A2 1.98055 -0.00004 -0.00062 -0.00019 -0.00079 1.97976 A3 2.16295 -0.00003 0.00010 0.00044 0.00056 2.16351 A4 1.95259 0.00014 0.00076 0.00038 0.00113 1.95371 A5 1.88354 -0.00006 -0.00005 -0.00035 -0.00043 1.88311 A6 1.87664 -0.00004 -0.00162 0.00114 -0.00047 1.87616 A7 1.90776 -0.00002 0.00030 0.00036 0.00064 1.90840 A8 1.90837 -0.00003 0.00041 -0.00030 0.00010 1.90847 A9 1.93501 0.00000 0.00023 -0.00124 -0.00101 1.93400 A10 1.98179 -0.00003 -0.00052 -0.00124 -0.00178 1.98001 A11 1.88796 0.00013 0.00143 -0.00081 0.00060 1.88856 A12 1.90588 -0.00006 -0.00041 0.00082 0.00041 1.90629 A13 1.91384 -0.00015 -0.00035 -0.00075 -0.00111 1.91273 A14 1.88228 0.00005 -0.00055 0.00093 0.00038 1.88266 A15 1.89026 0.00007 0.00047 0.00118 0.00164 1.89191 A16 1.92669 0.00022 0.00095 0.00036 0.00131 1.92800 A17 1.93938 -0.00012 -0.00004 -0.00108 -0.00112 1.93826 A18 1.91278 -0.00006 -0.00109 0.00054 -0.00055 1.91223 A19 1.93640 -0.00007 -0.00005 0.00051 0.00046 1.93686 A20 1.88150 -0.00006 -0.00019 -0.00008 -0.00027 1.88123 A21 1.86509 0.00009 0.00037 -0.00023 0.00014 1.86522 A22 1.96070 -0.00013 -0.00075 -0.00012 -0.00087 1.95983 A23 1.87440 0.00005 -0.00054 0.00054 -0.00001 1.87439 A24 1.89937 0.00001 -0.00003 0.00015 0.00012 1.89949 A25 1.91311 0.00003 0.00057 -0.00039 0.00018 1.91329 A26 1.88976 0.00005 0.00037 0.00015 0.00052 1.89028 A27 1.92674 -0.00002 0.00040 -0.00034 0.00006 1.92680 A28 1.84293 0.00012 0.00036 0.00005 0.00041 1.84334 A29 1.90836 0.00002 0.00016 0.00009 0.00024 1.90861 A30 1.92875 -0.00004 -0.00065 0.00021 -0.00044 1.92831 A31 1.93495 -0.00003 0.00025 -0.00005 0.00020 1.93516 A32 1.95113 -0.00007 0.00010 -0.00018 -0.00008 1.95105 A33 1.89723 -0.00000 -0.00021 -0.00010 -0.00031 1.89692 A34 1.86943 0.00012 -0.00041 0.00079 0.00038 1.86981 A35 1.84350 0.00005 -0.00003 0.00009 0.00006 1.84357 A36 1.81525 0.00020 0.00143 0.00016 0.00159 1.81684 A37 1.82996 0.00006 0.00118 -0.00000 0.00118 1.83113 A38 1.83340 0.00001 0.00058 -0.00041 0.00017 1.83356 A39 1.89194 -0.00002 -0.00059 0.00038 -0.00021 1.89173 D1 -2.13135 -0.00007 -0.00161 -0.00111 -0.00272 -2.13407 D2 -0.03203 -0.00004 -0.00085 -0.00067 -0.00152 -0.03355 D3 2.05624 -0.00009 -0.00150 -0.00170 -0.00321 2.05303 D4 1.03391 0.00002 -0.00103 0.00031 -0.00071 1.03320 D5 3.13323 0.00004 -0.00027 0.00076 0.00050 3.13372 D6 -1.06168 -0.00001 -0.00092 -0.00028 -0.00120 -1.06288 D7 3.13955 -0.00008 -0.00074 -0.00084 -0.00158 3.13797 D8 0.02199 -0.00000 -0.00014 0.00062 0.00047 0.02247 D9 -2.75277 -0.00002 0.00915 0.00507 0.01423 -2.73853 D10 1.40194 0.00011 0.00896 0.00742 0.01638 1.41832 D11 -0.65172 -0.00002 0.00783 0.00601 0.01385 -0.63787 D12 1.44530 -0.00002 0.00861 0.00503 0.01363 1.45893 D13 -0.68318 0.00010 0.00841 0.00738 0.01578 -0.66740 D14 -2.73684 -0.00002 0.00728 0.00597 0.01324 -2.72359 D15 -0.67585 0.00000 0.00789 0.00653 0.01441 -0.66143 D16 -2.80433 0.00013 0.00769 0.00888 0.01656 -2.78777 D17 1.42520 0.00001 0.00656 0.00747 0.01403 1.43923 D18 0.15172 -0.00008 -0.00271 -0.00207 -0.00478 0.14694 D19 2.27898 0.00004 -0.00167 -0.00161 -0.00328 2.27570 D20 -1.89924 -0.00000 -0.00084 -0.00254 -0.00338 -1.90262 D21 2.80944 -0.00000 0.00542 0.01097 0.01638 2.82582 D22 -1.31765 -0.00003 0.00600 0.01112 0.01712 -1.30054 D23 0.73965 -0.00002 0.00575 0.01052 0.01626 0.75592 D24 -1.35971 0.00003 0.00661 0.00854 0.01515 -1.34456 D25 0.79638 0.00001 0.00718 0.00869 0.01588 0.81226 D26 2.85369 0.00001 0.00693 0.00809 0.01503 2.86872 D27 0.69511 0.00005 0.00666 0.01007 0.01672 0.71183 D28 2.85120 0.00003 0.00724 0.01022 0.01746 2.86865 D29 -1.37468 0.00003 0.00698 0.00962 0.01661 -1.35808 D30 0.46513 -0.00009 -0.00737 -0.00449 -0.01186 0.45327 D31 -1.70458 -0.00004 -0.00740 -0.00194 -0.00934 -1.71392 D32 2.52878 -0.00005 -0.00682 -0.00331 -0.01013 2.51865 D33 3.08764 -0.00003 -0.00016 -0.00010 -0.00026 3.08738 D34 -1.09067 -0.00004 -0.00028 -0.00030 -0.00058 -1.09125 D35 0.99522 -0.00002 -0.00013 -0.00031 -0.00044 0.99478 D36 0.92983 0.00002 -0.00075 0.00067 -0.00008 0.92974 D37 3.03469 0.00002 -0.00087 0.00047 -0.00040 3.03430 D38 -1.16260 0.00003 -0.00072 0.00046 -0.00026 -1.16286 D39 -1.10676 -0.00001 -0.00106 0.00072 -0.00034 -1.10710 D40 0.99811 -0.00002 -0.00118 0.00052 -0.00065 0.99746 D41 3.08401 -0.00000 -0.00103 0.00051 -0.00052 3.08349 D42 -0.77943 -0.00007 -0.00297 -0.00263 -0.00559 -0.78502 D43 1.37110 0.00007 -0.00180 -0.00257 -0.00438 1.36673 D44 -2.86544 0.00001 -0.00185 -0.00253 -0.00438 -2.86981 D45 3.03957 0.00006 0.00103 0.00176 0.00279 3.04235 D46 0.95686 0.00001 0.00045 0.00175 0.00220 0.95906 D47 -1.13079 0.00003 0.00101 0.00168 0.00269 -1.12809 D48 0.95718 0.00005 0.00182 0.00142 0.00324 0.96042 D49 -1.12552 0.00001 0.00124 0.00141 0.00265 -1.12287 D50 3.07002 0.00002 0.00180 0.00135 0.00315 3.07316 D51 -1.14562 0.00003 0.00077 0.00197 0.00274 -1.14288 D52 3.05486 -0.00002 0.00019 0.00196 0.00215 3.05701 D53 0.96721 -0.00001 0.00075 0.00189 0.00265 0.96986 D54 -2.90710 0.00009 0.00232 0.00091 0.00323 -2.90387 D55 -0.77241 -0.00002 0.00140 0.00087 0.00227 -0.77014 D56 1.30777 0.00006 0.00246 0.00060 0.00307 1.31084 D57 -2.93731 -0.00004 -0.00052 -0.00044 -0.00096 -2.93827 D58 -0.87230 0.00004 0.00000 -0.00034 -0.00033 -0.87262 D59 1.24765 -0.00003 0.00000 -0.00063 -0.00064 1.24702 Item Value Threshold Converged? Maximum Force 0.000498 0.002500 YES RMS Force 0.000094 0.001667 YES Maximum Displacement 0.046153 0.010000 NO RMS Displacement 0.014989 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525586 0.000000 3 C 2.552019 1.553740 0.000000 4 C 3.899384 2.591121 1.545576 0.000000 5 C 4.982985 3.910890 2.531213 1.535703 0.000000 6 C 6.333311 5.117152 3.900516 2.541673 1.524888 7 O 1.215177 2.408558 3.510308 4.894181 6.023498 8 O 1.341242 2.398690 2.956674 4.205887 5.003171 9 O 2.379564 1.416622 2.424671 3.214464 4.636191 10 O 3.138531 2.413706 1.424392 2.427771 3.091775 11 O 4.612456 3.150071 2.444441 1.418270 2.434972 12 O 4.913748 4.163849 2.895576 2.385468 1.423149 13 O 7.293170 6.236202 4.885867 3.746900 2.356602 14 H 2.131842 1.099452 2.180546 2.679756 4.043128 15 H 2.624731 2.174091 1.092894 2.149372 2.594583 16 H 4.012893 2.713435 2.174367 1.097069 2.142716 17 H 5.213463 4.249394 2.730532 2.160872 1.103247 18 H 6.418956 5.170263 4.193465 2.741240 2.156289 19 H 6.713391 5.385382 4.226534 2.833521 2.167353 20 H 1.877526 3.231476 3.837257 5.155371 5.901021 21 H 2.215201 1.926247 3.105429 4.113476 5.483601 22 H 3.051452 2.274941 1.914779 2.858858 3.818433 23 H 4.615391 3.278918 2.448043 1.916035 2.705072 24 H 5.856633 5.132324 3.820260 3.204020 1.921396 25 H 8.112570 6.997767 5.721137 4.465969 3.203017 6 7 8 9 10 6 C 0.000000 7 O 7.378432 0.000000 8 O 6.375253 2.257544 0.000000 9 O 5.696733 2.635707 3.587597 0.000000 10 O 4.426113 3.721268 3.776744 2.620588 0.000000 11 O 2.895366 5.392147 5.232246 3.139706 2.742948 12 O 2.410036 6.053461 4.551245 5.220542 3.727899 13 O 1.432562 8.363061 7.155191 6.924029 5.303753 14 H 5.055511 3.073591 2.658651 2.079009 3.335300 15 H 4.072597 3.692635 2.516194 3.324229 2.050845 16 H 2.786063 5.083538 4.189116 3.487844 3.354966 17 H 2.144574 6.135002 5.318302 4.817283 2.758052 18 H 1.100764 7.511787 6.408509 5.814201 4.987031 19 H 1.096367 7.659503 6.953453 5.697739 4.508108 20 H 7.302908 2.309124 0.976859 4.256281 4.473712 21 H 6.621216 2.007012 3.546924 0.978236 3.149898 22 H 5.027021 3.394020 3.993354 1.949974 0.978904 23 H 3.353109 5.263335 5.333063 3.074803 2.205582 24 H 2.407460 6.987705 5.427675 6.156515 4.507315 25 H 1.965830 9.197207 7.973565 7.651045 6.183765 11 12 13 14 15 11 O 0.000000 12 O 3.642722 0.000000 13 O 4.236789 2.699083 0.000000 14 H 3.306312 4.183030 6.228254 0.000000 15 H 3.346582 2.409343 4.806619 2.654919 0.000000 16 H 2.029307 2.582510 4.023492 2.342701 2.598310 17 H 2.739431 2.082535 2.625901 4.634776 2.803205 18 H 3.151098 2.697298 2.094705 4.872967 4.367647 19 H 2.624819 3.360684 2.102411 5.398873 4.627434 20 H 6.152857 5.385167 8.022564 3.535841 3.356635 21 H 4.101613 5.958693 7.806382 2.619653 3.844341 22 H 2.807546 4.554902 6.040435 3.255482 2.758119 23 H 0.973947 3.958176 4.538096 3.727030 3.381677 24 H 4.319694 0.973114 2.152645 5.141852 3.314788 25 H 4.825444 3.522838 0.968115 6.894340 5.684670 16 17 18 19 20 16 H 0.000000 17 H 3.052672 0.000000 18 H 2.534511 3.056818 0.000000 19 H 3.225224 2.453718 1.785213 0.000000 20 H 5.165954 6.142309 7.360214 7.888573 0.000000 21 H 4.371657 5.601439 6.751374 6.645942 4.018029 22 H 3.677021 3.565977 5.505213 4.969413 4.644920 23 H 2.800176 2.610108 3.852390 2.984218 6.188960 24 H 3.395153 2.387090 2.769167 3.423396 6.216141 25 H 4.603573 3.544999 2.285799 2.426070 8.857746 21 22 23 24 25 21 H 0.000000 22 H 2.418816 0.000000 23 H 3.952974 2.219796 0.000000 24 H 6.905990 5.372786 4.610416 0.000000 25 H 8.563240 6.870823 5.208280 2.937554 0.000000 Framework group C1[X(C6H12O7)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888195 0.641150 -0.158995 2 6 0 -1.736450 -0.275553 -0.559684 3 6 0 -0.457442 -0.001200 0.278754 4 6 0 0.844506 -0.456425 -0.418747 5 6 0 2.062913 0.225645 0.220509 6 6 0 3.377721 -0.251759 -0.386657 7 8 0 -3.960577 0.216084 0.223070 8 8 0 -2.606580 1.944758 -0.301222 9 8 0 -2.153713 -1.613738 -0.354817 10 8 0 -0.590853 -0.673966 1.527145 11 8 0 0.975552 -1.868145 -0.381802 12 8 0 1.922518 1.626875 0.015084 13 8 0 4.395297 0.562404 0.208249 14 1 0 -1.521871 -0.091629 -1.622191 15 1 0 -0.377011 1.071488 0.471859 16 1 0 0.815083 -0.167003 -1.476542 17 1 0 2.075242 -0.005511 1.299197 18 1 0 3.348923 -0.108737 -1.477711 19 1 0 3.533448 -1.316357 -0.175947 20 1 0 -3.400379 2.442471 -0.024783 21 1 0 -3.107841 -1.563091 -0.145005 22 1 0 -1.199854 -1.415726 1.334367 23 1 0 0.747161 -2.117306 0.531614 24 1 0 2.795030 2.002082 0.226968 25 1 0 5.220586 0.424002 -0.278568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6273155 0.3848970 0.3384939 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 900.9262954705 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -762.384805869 A.U. after 10 cycles Convg = 0.9041D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000587141 RMS 0.000087753 Step number 15 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 7.03D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00074 0.00234 0.00327 0.00440 0.00525 Eigenvalues --- 0.00785 0.01347 0.01365 0.01445 0.01496 Eigenvalues --- 0.03862 0.04200 0.04307 0.04316 0.04481 Eigenvalues --- 0.04844 0.04975 0.05530 0.05639 0.05717 Eigenvalues --- 0.05809 0.06109 0.07200 0.07368 0.07618 Eigenvalues --- 0.08324 0.11067 0.13414 0.15696 0.15933 Eigenvalues --- 0.16001 0.16108 0.16247 0.16612 0.16823 Eigenvalues --- 0.18412 0.18471 0.19637 0.19987 0.20783 Eigenvalues --- 0.21088 0.22815 0.23602 0.25768 0.26640 Eigenvalues --- 0.27250 0.28887 0.30208 0.31086 0.34330 Eigenvalues --- 0.34403 0.34478 0.34570 0.34631 0.34784 Eigenvalues --- 0.38750 0.40698 0.41341 0.41833 0.41955 Eigenvalues --- 0.43804 0.51236 0.51262 0.51447 0.51479 Eigenvalues --- 0.52453 0.76062 0.80088 1.021991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.13441 0.24519 -0.60275 0.09748 0.10545 DIIS coeff's: 0.05954 -0.01165 -0.00236 -0.02298 0.01009 DIIS coeff's: -0.02456 0.02332 0.00732 -0.01849 Cosine: 0.752 > 0.500 Length: 1.043 GDIIS step was calculated using 14 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00705969 RMS(Int)= 0.00001596 Iteration 2 RMS(Cart)= 0.00002727 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88294 -0.00027 -0.00067 -0.00020 -0.00086 2.88208 R2 2.29635 -0.00005 0.00006 -0.00008 -0.00002 2.29633 R3 2.53458 -0.00031 0.00036 -0.00027 0.00010 2.53468 R4 2.93614 0.00048 0.00080 0.00115 0.00194 2.93809 R5 2.67703 -0.00001 -0.00022 0.00006 -0.00016 2.67687 R6 2.07766 -0.00000 -0.00004 0.00002 -0.00002 2.07764 R7 2.92072 -0.00003 -0.00032 -0.00059 -0.00091 2.91980 R8 2.69171 0.00003 -0.00013 0.00015 0.00002 2.69173 R9 2.06527 -0.00000 0.00018 -0.00011 0.00007 2.06534 R10 2.90206 0.00000 -0.00012 0.00005 -0.00007 2.90199 R11 2.68014 -0.00002 -0.00047 0.00052 0.00005 2.68020 R12 2.07316 0.00004 0.00018 0.00002 0.00020 2.07336 R13 2.88162 0.00002 -0.00008 0.00019 0.00011 2.88173 R14 2.68936 0.00003 -0.00005 0.00012 0.00008 2.68944 R15 2.08483 -0.00004 -0.00026 0.00003 -0.00023 2.08460 R16 2.70715 -0.00001 -0.00005 -0.00006 -0.00011 2.70704 R17 2.08014 0.00000 -0.00003 0.00004 0.00001 2.08015 R18 2.07183 0.00000 0.00006 -0.00000 0.00005 2.07189 R19 1.84600 -0.00059 -0.00071 -0.00019 -0.00091 1.84509 R20 1.84860 0.00001 0.00006 0.00003 0.00009 1.84869 R21 1.84986 0.00008 -0.00026 0.00040 0.00015 1.85001 R22 1.84049 0.00005 -0.00016 0.00024 0.00008 1.84057 R23 1.83892 -0.00001 -0.00003 0.00003 -0.00001 1.83891 R24 1.82947 0.00000 0.00003 -0.00002 0.00001 1.82948 A1 2.13960 0.00014 0.00043 0.00033 0.00076 2.14037 A2 1.97976 0.00005 -0.00077 0.00038 -0.00038 1.97938 A3 2.16351 -0.00019 0.00032 -0.00070 -0.00038 2.16314 A4 1.95371 0.00006 0.00024 0.00034 0.00057 1.95428 A5 1.88311 -0.00003 -0.00008 0.00056 0.00046 1.88357 A6 1.87616 -0.00002 -0.00019 -0.00012 -0.00033 1.87584 A7 1.90840 0.00006 0.00026 0.00012 0.00038 1.90878 A8 1.90847 -0.00003 -0.00027 -0.00009 -0.00036 1.90811 A9 1.93400 -0.00004 0.00009 -0.00082 -0.00073 1.93327 A10 1.98001 -0.00008 0.00000 -0.00089 -0.00089 1.97912 A11 1.88856 0.00010 0.00030 0.00028 0.00057 1.88914 A12 1.90629 -0.00000 -0.00027 0.00018 -0.00008 1.90621 A13 1.91273 0.00002 -0.00013 0.00025 0.00011 1.91284 A14 1.88266 0.00001 -0.00014 0.00014 0.00001 1.88267 A15 1.89191 -0.00005 0.00025 0.00007 0.00032 1.89222 A16 1.92800 0.00009 0.00081 0.00016 0.00097 1.92897 A17 1.93826 0.00000 0.00013 -0.00044 -0.00031 1.93795 A18 1.91223 -0.00004 -0.00089 0.00025 -0.00065 1.91158 A19 1.93686 -0.00006 -0.00036 0.00031 -0.00005 1.93681 A20 1.88123 -0.00002 -0.00018 -0.00010 -0.00028 1.88095 A21 1.86522 0.00002 0.00044 -0.00016 0.00027 1.86549 A22 1.95983 -0.00003 -0.00053 -0.00008 -0.00062 1.95921 A23 1.87439 0.00004 0.00017 0.00015 0.00031 1.87469 A24 1.89949 -0.00000 0.00008 -0.00009 -0.00001 1.89948 A25 1.91329 -0.00001 -0.00003 0.00006 0.00003 1.91332 A26 1.89028 0.00002 0.00034 -0.00010 0.00024 1.89052 A27 1.92680 -0.00001 -0.00002 0.00007 0.00005 1.92685 A28 1.84334 0.00003 0.00016 0.00000 0.00016 1.84350 A29 1.90861 -0.00001 0.00008 -0.00016 -0.00008 1.90852 A30 1.92831 0.00001 -0.00045 0.00053 0.00008 1.92839 A31 1.93516 -0.00002 0.00009 -0.00030 -0.00022 1.93494 A32 1.95105 -0.00002 0.00020 -0.00015 0.00005 1.95110 A33 1.89692 0.00001 -0.00007 0.00008 0.00001 1.89693 A34 1.86981 0.00003 0.00051 -0.00010 0.00041 1.87022 A35 1.84357 0.00004 0.00042 -0.00042 0.00000 1.84357 A36 1.81684 -0.00004 -0.00037 0.00084 0.00047 1.81731 A37 1.83113 -0.00008 -0.00060 0.00059 -0.00001 1.83112 A38 1.83356 -0.00001 0.00022 -0.00024 -0.00002 1.83355 A39 1.89173 0.00001 -0.00031 0.00025 -0.00006 1.89167 D1 -2.13407 -0.00004 0.00202 -0.00016 0.00185 -2.13222 D2 -0.03355 0.00005 0.00241 0.00056 0.00297 -0.03058 D3 2.05303 -0.00002 0.00233 -0.00017 0.00218 2.05521 D4 1.03320 -0.00004 0.00252 -0.00080 0.00171 1.03491 D5 3.13372 0.00004 0.00292 -0.00009 0.00283 3.13655 D6 -1.06288 -0.00003 0.00284 -0.00081 0.00203 -1.06085 D7 3.13797 -0.00003 -0.00126 -0.00008 -0.00134 3.13664 D8 0.02247 -0.00005 -0.00075 -0.00075 -0.00150 0.02097 D9 -2.73853 0.00005 0.00534 0.00286 0.00820 -2.73033 D10 1.41832 0.00001 0.00531 0.00292 0.00823 1.42655 D11 -0.63787 0.00002 0.00499 0.00258 0.00757 -0.63030 D12 1.45893 0.00001 0.00515 0.00187 0.00702 1.46595 D13 -0.66740 -0.00003 0.00512 0.00194 0.00705 -0.66035 D14 -2.72359 -0.00002 0.00480 0.00159 0.00639 -2.71721 D15 -0.66143 0.00004 0.00504 0.00286 0.00791 -0.65352 D16 -2.78777 0.00000 0.00501 0.00293 0.00794 -2.77983 D17 1.43923 0.00001 0.00469 0.00258 0.00728 1.44651 D18 0.14694 -0.00005 -0.00302 -0.00087 -0.00389 0.14305 D19 2.27570 0.00004 -0.00263 -0.00005 -0.00269 2.27301 D20 -1.90262 0.00002 -0.00276 -0.00061 -0.00336 -1.90598 D21 2.82582 -0.00004 0.00203 0.00348 0.00551 2.83133 D22 -1.30054 -0.00004 0.00225 0.00367 0.00592 -1.29462 D23 0.75592 -0.00004 0.00230 0.00336 0.00566 0.76158 D24 -1.34456 0.00005 0.00230 0.00343 0.00573 -1.33884 D25 0.81226 0.00004 0.00253 0.00362 0.00614 0.81840 D26 2.86872 0.00005 0.00258 0.00330 0.00588 2.87460 D27 0.71183 0.00000 0.00244 0.00373 0.00617 0.71800 D28 2.86865 -0.00000 0.00267 0.00392 0.00658 2.87524 D29 -1.35808 0.00000 0.00272 0.00360 0.00633 -1.35175 D30 0.45327 -0.00009 -0.00566 -0.00441 -0.01008 0.44319 D31 -1.71392 -0.00006 -0.00578 -0.00365 -0.00943 -1.72335 D32 2.51865 -0.00006 -0.00568 -0.00400 -0.00968 2.50897 D33 3.08738 0.00002 0.00215 -0.00185 0.00030 3.08768 D34 -1.09125 0.00001 0.00189 -0.00172 0.00016 -1.09109 D35 0.99478 0.00002 0.00200 -0.00160 0.00040 0.99517 D36 0.92974 -0.00001 0.00165 -0.00160 0.00004 0.92979 D37 3.03430 -0.00002 0.00138 -0.00148 -0.00010 3.03420 D38 -1.16286 -0.00001 0.00150 -0.00136 0.00014 -1.16272 D39 -1.10710 0.00001 0.00142 -0.00152 -0.00010 -1.10719 D40 0.99746 -0.00000 0.00115 -0.00139 -0.00023 0.99722 D41 3.08349 0.00000 0.00127 -0.00127 0.00000 3.08349 D42 -0.78502 -0.00003 0.00077 -0.00098 -0.00022 -0.78524 D43 1.36673 0.00005 0.00167 -0.00088 0.00078 1.36751 D44 -2.86981 0.00001 0.00151 -0.00093 0.00058 -2.86923 D45 3.04235 -0.00000 -0.00026 -0.00096 -0.00121 3.04114 D46 0.95906 0.00001 -0.00048 -0.00053 -0.00101 0.95805 D47 -1.12809 0.00001 -0.00017 -0.00084 -0.00101 -1.12910 D48 0.96042 -0.00002 -0.00010 -0.00113 -0.00123 0.95920 D49 -1.12287 -0.00000 -0.00032 -0.00070 -0.00102 -1.12389 D50 3.07316 -0.00001 -0.00001 -0.00102 -0.00102 3.07214 D51 -1.14288 -0.00001 -0.00026 -0.00119 -0.00145 -1.14433 D52 3.05701 0.00001 -0.00048 -0.00076 -0.00124 3.05577 D53 0.96986 -0.00000 -0.00017 -0.00108 -0.00125 0.96861 D54 -2.90387 0.00001 0.00190 0.00006 0.00195 -2.90192 D55 -0.77014 -0.00000 0.00133 0.00008 0.00141 -0.76873 D56 1.31084 0.00000 0.00171 0.00004 0.00175 1.31259 D57 -2.93827 0.00001 0.00026 -0.00017 0.00009 -2.93818 D58 -0.87262 0.00000 0.00049 -0.00051 -0.00003 -0.87265 D59 1.24702 -0.00002 0.00058 -0.00072 -0.00013 1.24688 Item Value Threshold Converged? Maximum Force 0.000587 0.002500 YES RMS Force 0.000088 0.001667 YES Maximum Displacement 0.026285 0.010000 NO RMS Displacement 0.007064 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525130 0.000000 3 C 2.552988 1.554769 0.000000 4 C 3.897414 2.590826 1.545093 0.000000 5 C 4.983774 3.912479 2.531639 1.535665 0.000000 6 C 6.331993 5.117046 3.900348 2.541161 1.524946 7 O 1.215165 2.408630 3.510940 4.894039 6.024232 8 O 1.341293 2.398039 2.958034 4.200915 5.003557 9 O 2.379521 1.416539 2.425785 3.218566 4.638635 10 O 3.145110 2.415066 1.424402 2.427471 3.088947 11 O 4.609678 3.145738 2.443799 1.418299 2.434925 12 O 4.915621 4.168872 2.896589 2.385739 1.423190 13 O 7.293903 6.237623 4.886488 3.746570 2.356746 14 H 2.131192 1.099442 2.181174 2.676364 4.044288 15 H 2.623573 2.174963 1.092931 2.148982 2.597633 16 H 4.007768 2.714083 2.173544 1.097176 2.142551 17 H 5.216899 4.250496 2.731416 2.160740 1.103125 18 H 6.414729 5.169468 4.192335 2.740065 2.156279 19 H 6.712159 5.383810 4.226469 2.833451 2.167482 20 H 1.877490 3.230626 3.838437 5.150474 5.901036 21 H 2.215139 1.926212 3.105650 4.116571 5.485074 22 H 3.053554 2.274002 1.915174 2.863424 3.819789 23 H 4.614555 3.273651 2.447498 1.916080 2.705417 24 H 5.859420 5.137299 3.821661 3.204001 1.921418 25 H 8.112016 6.998436 5.721344 4.465357 3.203113 6 7 8 9 10 6 C 0.000000 7 O 7.378219 0.000000 8 O 6.371793 2.257352 0.000000 9 O 5.699307 2.636593 3.587368 0.000000 10 O 4.424050 3.727369 3.785781 2.619689 0.000000 11 O 2.894633 5.392659 5.226803 3.140850 2.745186 12 O 2.410139 6.053875 4.552684 5.225389 3.724157 13 O 1.432502 8.363836 7.155381 6.926434 5.301391 14 H 5.053125 3.074039 2.656745 2.078417 3.335055 15 H 4.074676 3.689501 2.517103 3.324042 2.051111 16 H 2.785267 5.081585 4.176799 3.496297 3.355130 17 H 2.144712 6.137399 5.324651 4.816448 2.754534 18 H 1.100767 7.509481 6.399523 5.818264 4.984865 19 H 1.096395 7.660042 6.950443 5.698967 4.507102 20 H 7.299162 2.309039 0.976378 4.256169 4.484153 21 H 6.623128 2.007841 3.546836 0.978286 3.149509 22 H 5.030102 3.395982 3.997154 1.947632 0.978981 23 H 3.353136 5.264844 5.332293 3.070846 2.208032 24 H 2.406998 6.988846 5.430899 6.160921 4.503933 25 H 1.965740 9.197197 7.971431 7.653597 6.181526 11 12 13 14 15 11 O 0.000000 12 O 3.642918 0.000000 13 O 4.236473 2.698651 0.000000 14 H 3.294399 4.191720 6.228881 0.000000 15 H 3.346837 2.411882 4.810295 2.658385 0.000000 16 H 2.029611 2.582515 4.022330 2.340651 2.594914 17 H 2.739240 2.082515 2.626958 4.635185 2.808893 18 H 3.149460 2.697803 2.094503 4.869822 4.367387 19 H 2.624476 3.360811 2.102415 5.392910 4.629952 20 H 6.148519 5.384703 8.022357 3.533556 3.356122 21 H 4.103428 5.961769 7.807977 2.620340 3.842227 22 H 2.815893 4.554446 6.042372 3.253469 2.756612 23 H 0.973990 3.958620 4.538911 3.715200 3.383474 24 H 4.319513 0.973111 2.151690 5.150072 3.318713 25 H 4.824712 3.522558 0.968122 6.893611 5.687610 16 17 18 19 20 16 H 0.000000 17 H 3.052474 0.000000 18 H 2.532902 3.056802 0.000000 19 H 3.225213 2.453560 1.785243 0.000000 20 H 5.153122 6.149202 7.350270 7.886016 0.000000 21 H 4.378276 5.600169 6.754488 6.647168 4.018114 22 H 3.682707 3.565292 5.508730 4.973880 4.649763 23 H 2.800407 2.610417 3.851487 2.984482 6.189955 24 H 3.394403 2.387767 2.768973 3.422913 6.217712 25 H 4.602069 3.545923 2.285515 2.425982 8.855059 21 22 23 24 25 21 H 0.000000 22 H 2.415895 0.000000 23 H 3.950779 2.226809 0.000000 24 H 6.908832 5.372475 4.610951 0.000000 25 H 8.565053 6.873312 5.208747 2.936716 0.000000 Framework group C1[X(C6H12O7)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888081 0.641721 -0.160466 2 6 0 -1.737770 -0.278080 -0.556413 3 6 0 -0.457443 -0.002110 0.281388 4 6 0 0.843573 -0.452483 -0.419921 5 6 0 2.063382 0.224078 0.222417 6 6 0 3.376519 -0.250404 -0.390768 7 8 0 -3.960849 0.220748 0.224988 8 8 0 -2.604892 1.944147 -0.310657 9 8 0 -2.156856 -1.614944 -0.347260 10 8 0 -0.586497 -0.677953 1.528585 11 8 0 0.973722 -1.864548 -0.393329 12 8 0 1.924129 1.626950 0.027410 13 8 0 4.396112 0.559291 0.206629 14 1 0 -1.522574 -0.098794 -1.619578 15 1 0 -0.379336 1.070453 0.476342 16 1 0 0.812965 -0.155102 -1.475583 17 1 0 2.077204 -0.014963 1.299243 18 1 0 3.345271 -0.100400 -1.480819 19 1 0 3.532038 -1.316452 -0.187209 20 1 0 -3.397736 2.444564 -0.038085 21 1 0 -3.110385 -1.562088 -0.135056 22 1 0 -1.201169 -1.415703 1.338041 23 1 0 0.745791 -2.120192 0.518455 24 1 0 2.797833 1.999508 0.239039 25 1 0 5.220067 0.423302 -0.283132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6266597 0.3847788 0.3385011 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 900.8629978136 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -762.384809622 A.U. after 9 cycles Convg = 0.8108D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000297507 RMS 0.000048175 Step number 16 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 3.50D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00064 0.00234 0.00335 0.00375 0.00503 Eigenvalues --- 0.00802 0.01350 0.01365 0.01452 0.01774 Eigenvalues --- 0.03842 0.04233 0.04321 0.04346 0.04524 Eigenvalues --- 0.04894 0.04975 0.05509 0.05651 0.05799 Eigenvalues --- 0.06056 0.06274 0.07220 0.07371 0.07602 Eigenvalues --- 0.08537 0.11069 0.13432 0.15856 0.15975 Eigenvalues --- 0.16002 0.16108 0.16334 0.16596 0.16717 Eigenvalues --- 0.18385 0.18744 0.19869 0.19977 0.20522 Eigenvalues --- 0.21266 0.22602 0.23549 0.26007 0.26236 Eigenvalues --- 0.27242 0.28752 0.30197 0.31052 0.34337 Eigenvalues --- 0.34404 0.34478 0.34569 0.34623 0.34805 Eigenvalues --- 0.36507 0.40881 0.41365 0.41850 0.42024 Eigenvalues --- 0.43748 0.51240 0.51280 0.51425 0.51498 Eigenvalues --- 0.52526 0.65568 0.84800 1.001741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.37217 0.08150 -0.39214 -0.31609 0.28259 DIIS coeff's: 0.03424 -0.04783 -0.00772 0.00366 -0.00362 DIIS coeff's: 0.00074 -0.01368 0.00914 -0.00297 Cosine: 0.893 > 0.500 Length: 1.064 GDIIS step was calculated using 14 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01069212 RMS(Int)= 0.00003309 Iteration 2 RMS(Cart)= 0.00006292 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88208 -0.00018 -0.00085 -0.00010 -0.00095 2.88112 R2 2.29633 -0.00002 -0.00009 0.00008 -0.00001 2.29632 R3 2.53468 -0.00030 0.00024 -0.00036 -0.00012 2.53456 R4 2.93809 0.00022 0.00135 0.00068 0.00204 2.94012 R5 2.67687 0.00005 -0.00015 0.00019 0.00004 2.67691 R6 2.07764 -0.00003 -0.00006 -0.00008 -0.00014 2.07750 R7 2.91980 -0.00002 -0.00125 0.00023 -0.00102 2.91878 R8 2.69173 -0.00007 -0.00026 -0.00009 -0.00035 2.69138 R9 2.06534 0.00001 0.00017 -0.00009 0.00008 2.06542 R10 2.90199 0.00001 -0.00006 0.00005 -0.00001 2.90197 R11 2.68020 -0.00000 0.00005 0.00011 0.00015 2.68035 R12 2.07336 -0.00001 0.00018 -0.00011 0.00007 2.07343 R13 2.88173 0.00002 0.00013 0.00002 0.00015 2.88188 R14 2.68944 -0.00003 -0.00002 -0.00001 -0.00003 2.68941 R15 2.08460 0.00001 -0.00021 0.00007 -0.00014 2.08447 R16 2.70704 0.00003 -0.00007 0.00004 -0.00003 2.70700 R17 2.08015 0.00001 -0.00001 0.00004 0.00003 2.08018 R18 2.07189 -0.00002 0.00005 -0.00007 -0.00003 2.07186 R19 1.84509 -0.00016 -0.00070 0.00008 -0.00063 1.84446 R20 1.84869 -0.00001 0.00009 -0.00002 0.00007 1.84876 R21 1.85001 0.00001 -0.00005 0.00016 0.00011 1.85012 R22 1.84057 0.00002 -0.00002 0.00006 0.00004 1.84061 R23 1.83891 -0.00000 -0.00006 0.00008 0.00002 1.83893 R24 1.82948 -0.00001 0.00003 -0.00004 -0.00001 1.82947 A1 2.14037 -0.00004 0.00042 -0.00014 0.00027 2.14064 A2 1.97938 0.00010 -0.00039 0.00042 0.00002 1.97940 A3 2.16314 -0.00006 -0.00001 -0.00029 -0.00031 2.16283 A4 1.95428 0.00002 0.00032 0.00002 0.00033 1.95462 A5 1.88357 -0.00008 -0.00018 0.00013 -0.00005 1.88352 A6 1.87584 0.00002 0.00039 -0.00023 0.00015 1.87599 A7 1.90878 0.00008 0.00067 -0.00027 0.00040 1.90918 A8 1.90811 -0.00004 -0.00038 -0.00003 -0.00041 1.90770 A9 1.93327 0.00000 -0.00082 0.00039 -0.00044 1.93283 A10 1.97912 -0.00003 -0.00107 -0.00008 -0.00115 1.97797 A11 1.88914 0.00008 0.00026 0.00013 0.00038 1.88952 A12 1.90621 -0.00001 0.00030 0.00007 0.00037 1.90658 A13 1.91284 -0.00006 -0.00022 -0.00013 -0.00036 1.91249 A14 1.88267 0.00003 0.00027 0.00019 0.00046 1.88313 A15 1.89222 -0.00001 0.00054 -0.00019 0.00035 1.89258 A16 1.92897 0.00001 0.00073 0.00017 0.00091 1.92988 A17 1.93795 -0.00002 -0.00058 0.00001 -0.00057 1.93738 A18 1.91158 0.00001 -0.00033 0.00003 -0.00030 1.91128 A19 1.93681 0.00001 0.00038 -0.00026 0.00012 1.93693 A20 1.88095 -0.00000 -0.00028 0.00023 -0.00005 1.88090 A21 1.86549 -0.00000 0.00004 -0.00018 -0.00014 1.86535 A22 1.95921 0.00003 -0.00041 0.00015 -0.00026 1.95895 A23 1.87469 -0.00001 0.00030 -0.00027 0.00003 1.87473 A24 1.89948 -0.00000 0.00007 0.00003 0.00010 1.89958 A25 1.91332 -0.00001 -0.00020 0.00011 -0.00009 1.91323 A26 1.89052 -0.00000 0.00030 -0.00005 0.00025 1.89077 A27 1.92685 0.00000 -0.00007 0.00004 -0.00003 1.92682 A28 1.84350 0.00001 0.00018 -0.00005 0.00013 1.84363 A29 1.90852 -0.00000 0.00002 -0.00007 -0.00005 1.90847 A30 1.92839 0.00001 0.00000 0.00011 0.00011 1.92851 A31 1.93494 -0.00000 -0.00013 0.00006 -0.00008 1.93486 A32 1.95110 -0.00002 -0.00000 -0.00011 -0.00011 1.95098 A33 1.89693 0.00000 -0.00006 0.00007 0.00000 1.89693 A34 1.87022 -0.00003 0.00046 -0.00032 0.00014 1.87035 A35 1.84357 0.00005 0.00024 -0.00007 0.00017 1.84374 A36 1.81731 -0.00004 0.00016 0.00000 0.00016 1.81747 A37 1.83112 -0.00008 -0.00011 -0.00026 -0.00037 1.83075 A38 1.83355 -0.00002 -0.00018 0.00003 -0.00015 1.83339 A39 1.89167 0.00002 0.00014 -0.00007 0.00007 1.89175 D1 -2.13222 -0.00003 0.00154 -0.00021 0.00132 -2.13089 D2 -0.03058 0.00002 0.00244 -0.00044 0.00199 -0.02858 D3 2.05521 -0.00001 0.00156 -0.00003 0.00154 2.05674 D4 1.03491 -0.00004 0.00167 0.00002 0.00169 1.03660 D5 3.13655 0.00001 0.00257 -0.00021 0.00236 3.13891 D6 -1.06085 -0.00001 0.00169 0.00020 0.00190 -1.05895 D7 3.13664 -0.00000 -0.00075 -0.00025 -0.00101 3.13563 D8 0.02097 -0.00001 -0.00063 -0.00002 -0.00065 0.02032 D9 -2.73033 -0.00001 0.00798 0.00325 0.01123 -2.71911 D10 1.42655 0.00002 0.00879 0.00338 0.01216 1.43871 D11 -0.63030 -0.00000 0.00783 0.00349 0.01132 -0.61899 D12 1.46595 0.00003 0.00755 0.00325 0.01081 1.47676 D13 -0.66035 0.00006 0.00836 0.00338 0.01174 -0.64861 D14 -2.71721 0.00004 0.00741 0.00349 0.01090 -2.70631 D15 -0.65352 0.00000 0.00838 0.00296 0.01135 -0.64217 D16 -2.77983 0.00004 0.00919 0.00309 0.01229 -2.76754 D17 1.44651 0.00001 0.00824 0.00320 0.01144 1.45795 D18 0.14305 0.00000 -0.00357 -0.00001 -0.00358 0.13948 D19 2.27301 0.00002 -0.00289 -0.00007 -0.00296 2.27005 D20 -1.90598 0.00002 -0.00346 -0.00003 -0.00349 -1.90947 D21 2.83133 -0.00002 0.00786 0.00262 0.01048 2.84181 D22 -1.29462 -0.00001 0.00846 0.00242 0.01088 -1.28374 D23 0.76158 -0.00002 0.00795 0.00222 0.01017 0.77175 D24 -1.33884 0.00003 0.00730 0.00264 0.00993 -1.32890 D25 0.81840 0.00004 0.00791 0.00243 0.01034 0.82874 D26 2.87460 0.00002 0.00739 0.00223 0.00963 2.88423 D27 0.71800 -0.00000 0.00797 0.00245 0.01042 0.72842 D28 2.87524 0.00001 0.00858 0.00225 0.01082 2.88606 D29 -1.35175 -0.00000 0.00807 0.00205 0.01012 -1.34163 D30 0.44319 -0.00001 -0.00758 -0.00131 -0.00889 0.43430 D31 -1.72335 0.00001 -0.00628 -0.00121 -0.00749 -1.73084 D32 2.50897 0.00001 -0.00678 -0.00126 -0.00804 2.50093 D33 3.08768 0.00000 0.00187 -0.00142 0.00045 3.08813 D34 -1.09109 -0.00000 0.00157 -0.00137 0.00020 -1.09089 D35 0.99517 -0.00001 0.00170 -0.00146 0.00024 0.99541 D36 0.92979 0.00001 0.00182 -0.00137 0.00045 0.93024 D37 3.03420 0.00001 0.00152 -0.00132 0.00020 3.03440 D38 -1.16272 -0.00000 0.00165 -0.00141 0.00024 -1.16249 D39 -1.10719 0.00001 0.00172 -0.00114 0.00058 -1.10661 D40 0.99722 0.00001 0.00143 -0.00110 0.00033 0.99755 D41 3.08349 -0.00000 0.00156 -0.00119 0.00036 3.08385 D42 -0.78524 0.00002 -0.00099 0.00088 -0.00012 -0.78536 D43 1.36751 0.00003 -0.00019 0.00092 0.00073 1.36824 D44 -2.86923 0.00003 -0.00029 0.00095 0.00066 -2.86857 D45 3.04114 -0.00000 0.00001 -0.00038 -0.00037 3.04077 D46 0.95805 -0.00000 0.00006 -0.00038 -0.00032 0.95774 D47 -1.12910 -0.00001 0.00012 -0.00049 -0.00036 -1.12946 D48 0.95920 0.00000 0.00003 -0.00021 -0.00018 0.95902 D49 -1.12389 0.00000 0.00008 -0.00021 -0.00013 -1.12402 D50 3.07214 -0.00000 0.00014 -0.00031 -0.00017 3.07196 D51 -1.14433 0.00001 0.00005 -0.00029 -0.00024 -1.14457 D52 3.05577 0.00001 0.00010 -0.00029 -0.00019 3.05558 D53 0.96861 0.00000 0.00016 -0.00039 -0.00023 0.96838 D54 -2.90192 -0.00001 0.00188 -0.00066 0.00121 -2.90071 D55 -0.76873 0.00001 0.00145 -0.00059 0.00086 -0.76787 D56 1.31259 -0.00000 0.00164 -0.00056 0.00109 1.31368 D57 -2.93818 -0.00000 0.00009 -0.00028 -0.00019 -2.93837 D58 -0.87265 0.00000 0.00014 -0.00036 -0.00022 -0.87287 D59 1.24688 -0.00001 -0.00003 -0.00032 -0.00035 1.24654 Item Value Threshold Converged? Maximum Force 0.000298 0.002500 YES RMS Force 0.000048 0.001667 YES Maximum Displacement 0.035284 0.010000 NO RMS Displacement 0.010698 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524625 0.000000 3 C 2.553754 1.555846 0.000000 4 C 3.894418 2.590296 1.544553 0.000000 5 C 4.984842 3.914676 2.531984 1.535657 0.000000 6 C 6.330600 5.117517 3.900323 2.540999 1.525025 7 O 1.215159 2.408346 3.511345 4.893416 6.024876 8 O 1.341230 2.397573 2.959456 4.194034 5.005007 9 O 2.379080 1.416561 2.427047 3.224731 4.641441 10 O 3.153525 2.416145 1.424215 2.426568 3.082911 11 O 4.604327 3.138021 2.442932 1.418379 2.435087 12 O 4.918651 4.176374 2.897177 2.385749 1.423174 13 O 7.295280 6.240098 4.887036 3.746529 2.356912 14 H 2.130811 1.099367 2.181761 2.671480 4.046814 15 H 2.621410 2.176214 1.092971 2.148883 2.602642 16 H 4.001600 2.716431 2.172872 1.097212 2.142536 17 H 5.220891 4.251134 2.732262 2.160755 1.103053 18 H 6.410459 5.170488 4.191691 2.739664 2.156324 19 H 6.710143 5.381287 4.226540 2.833502 2.167624 20 H 1.877283 3.229882 3.839602 5.143813 5.902017 21 H 2.214687 1.926371 3.105980 4.121384 5.486717 22 H 3.059174 2.272733 1.915169 2.866272 3.816845 23 H 4.610969 3.263492 2.446318 1.915906 2.705695 24 H 5.863433 5.144606 3.822525 3.203824 1.921306 25 H 8.112110 7.000458 5.721682 4.465259 3.203300 6 7 8 9 10 6 C 0.000000 7 O 7.377986 0.000000 8 O 6.368123 2.257108 0.000000 9 O 5.703509 2.636306 3.586962 0.000000 10 O 4.419680 3.735408 3.797603 2.616664 0.000000 11 O 2.894779 5.391554 5.218125 3.141447 2.748479 12 O 2.410114 6.054604 4.556242 5.231986 3.716217 13 O 1.432484 8.364676 7.157271 6.929450 5.295054 14 H 5.051301 3.074288 2.655573 2.078073 3.333777 15 H 4.078298 3.684814 2.517957 3.323425 2.051234 16 H 2.784739 5.079650 4.160561 3.510775 3.355276 17 H 2.144913 6.139502 5.333917 4.812961 2.746923 18 H 1.100785 7.507695 6.388725 5.827059 4.981437 19 H 1.096380 7.660088 6.946655 5.700342 4.504750 20 H 7.295195 2.308705 0.976046 4.255521 4.497642 21 H 6.626441 2.007326 3.546345 0.978321 3.148286 22 H 5.029341 3.402282 4.004928 1.942297 0.979042 23 H 3.353875 5.264121 5.329443 3.061982 2.211350 24 H 2.406461 6.990182 5.436773 6.166594 4.495654 25 H 1.965770 9.197470 7.970425 7.657759 6.175804 11 12 13 14 15 11 O 0.000000 12 O 3.643069 0.000000 13 O 4.236710 2.698650 0.000000 14 H 3.275116 4.206001 6.231950 0.000000 15 H 3.347606 2.415306 4.815959 2.663823 0.000000 16 H 2.029604 2.582659 4.021864 2.339579 2.590525 17 H 2.739351 2.082421 2.627445 4.635727 2.817848 18 H 3.149420 2.697794 2.094445 4.868532 4.367723 19 H 2.624828 3.360831 2.102310 5.384427 4.634299 20 H 6.141393 5.385789 8.023741 3.532107 3.355022 21 H 4.105234 5.965938 7.809887 2.621376 3.839028 22 H 2.822389 4.550119 6.038919 3.249395 2.755125 23 H 0.974010 3.958665 4.539857 3.695112 3.386228 24 H 4.319463 0.973122 2.151260 5.163980 3.323671 25 H 4.824877 3.522657 0.968116 6.895427 5.692365 16 17 18 19 20 16 H 0.000000 17 H 3.052472 0.000000 18 H 2.532016 3.056912 0.000000 19 H 3.224847 2.453832 1.785249 0.000000 20 H 5.136471 6.159090 7.338350 7.882933 0.000000 21 H 4.389843 5.596473 6.761759 6.648719 4.017313 22 H 3.688361 3.558639 5.510240 4.974452 4.659298 23 H 2.800194 2.610781 3.851912 2.985701 6.189402 24 H 3.394012 2.388004 2.768295 3.422455 6.221402 25 H 4.601493 3.546372 2.285564 2.425794 8.853372 21 22 23 24 25 21 H 0.000000 22 H 2.413081 0.000000 23 H 3.945169 2.230014 0.000000 24 H 6.912277 5.367366 4.611165 0.000000 25 H 8.568141 6.870893 5.209695 2.936318 0.000000 Framework group C1[X(C6H12O7)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888033 0.642074 -0.162356 2 6 0 -1.739815 -0.282379 -0.551540 3 6 0 -0.457393 -0.001971 0.283579 4 6 0 0.842102 -0.446296 -0.423197 5 6 0 2.063993 0.221687 0.224124 6 6 0 3.375244 -0.248414 -0.396622 7 8 0 -3.960880 0.226238 0.228400 8 8 0 -2.603635 1.942673 -0.325015 9 8 0 -2.161282 -1.616901 -0.332311 10 8 0 -0.578988 -0.680816 1.529682 11 8 0 0.969837 -1.858862 -0.411319 12 8 0 1.926639 1.626711 0.043941 13 8 0 4.397362 0.553536 0.206839 14 1 0 -1.524744 -0.111875 -1.616096 15 1 0 -0.382956 1.070609 0.480091 16 1 0 0.810476 -0.138158 -1.475778 17 1 0 2.079307 -0.028494 1.298322 18 1 0 3.341960 -0.087127 -1.485018 19 1 0 3.529712 -1.316700 -0.204389 20 1 0 -3.395457 2.446393 -0.056778 21 1 0 -3.113957 -1.560593 -0.117020 22 1 0 -1.197260 -1.416341 1.341891 23 1 0 0.742143 -2.123192 0.498066 24 1 0 2.801644 1.995443 0.256941 25 1 0 5.220129 0.421207 -0.285900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6267994 0.3845977 0.3385369 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 900.8396155492 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -762.384811386 A.U. after 10 cycles Convg = 0.8228D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000213179 RMS 0.000033555 Step number 17 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.75D-01 RLast= 4.92D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00079 0.00235 0.00334 0.00343 0.00499 Eigenvalues --- 0.00830 0.01346 0.01367 0.01449 0.01771 Eigenvalues --- 0.03874 0.04236 0.04322 0.04354 0.04503 Eigenvalues --- 0.04911 0.04974 0.05502 0.05661 0.05798 Eigenvalues --- 0.05994 0.06273 0.07224 0.07358 0.07634 Eigenvalues --- 0.08336 0.11071 0.13399 0.15846 0.15989 Eigenvalues --- 0.16008 0.16114 0.16301 0.16571 0.16955 Eigenvalues --- 0.18403 0.18602 0.19809 0.20009 0.20481 Eigenvalues --- 0.21353 0.22594 0.23279 0.25675 0.26294 Eigenvalues --- 0.27260 0.28552 0.30320 0.30687 0.34345 Eigenvalues --- 0.34378 0.34448 0.34559 0.34606 0.34770 Eigenvalues --- 0.34940 0.40964 0.41381 0.41902 0.42119 Eigenvalues --- 0.43402 0.51234 0.51282 0.51395 0.51485 Eigenvalues --- 0.52427 0.61473 0.84700 0.995961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 0.85992 0.39648 -0.15635 -0.13036 -0.07183 DIIS coeff's: 0.14424 -0.01760 -0.02970 0.00374 0.00054 DIIS coeff's: 0.00143 0.00214 -0.00266 Cosine: 0.963 > 0.500 Length: 0.830 GDIIS step was calculated using 13 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00170588 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88112 -0.00002 -0.00013 -0.00001 -0.00014 2.88098 R2 2.29632 0.00006 -0.00006 0.00010 0.00004 2.29636 R3 2.53456 -0.00021 0.00001 -0.00022 -0.00021 2.53435 R4 2.94012 0.00009 0.00020 0.00024 0.00044 2.94056 R5 2.67691 0.00004 -0.00001 0.00008 0.00007 2.67698 R6 2.07750 -0.00003 0.00003 -0.00011 -0.00008 2.07743 R7 2.91878 -0.00002 -0.00031 0.00015 -0.00016 2.91863 R8 2.69138 -0.00001 0.00001 -0.00010 -0.00009 2.69129 R9 2.06542 0.00001 0.00002 -0.00000 0.00002 2.06543 R10 2.90197 -0.00002 -0.00003 -0.00001 -0.00004 2.90193 R11 2.68035 0.00007 0.00005 0.00011 0.00017 2.68052 R12 2.07343 -0.00001 0.00005 -0.00007 -0.00002 2.07341 R13 2.88188 -0.00001 0.00003 -0.00002 0.00001 2.88189 R14 2.68941 0.00000 0.00001 -0.00001 0.00000 2.68941 R15 2.08447 0.00001 -0.00001 0.00001 0.00000 2.08447 R16 2.70700 0.00002 -0.00001 0.00004 0.00003 2.70703 R17 2.08018 0.00000 0.00001 0.00001 0.00002 2.08020 R18 2.07186 -0.00001 0.00001 -0.00005 -0.00003 2.07182 R19 1.84446 0.00014 -0.00014 0.00017 0.00003 1.84449 R20 1.84876 -0.00001 -0.00002 -0.00001 -0.00003 1.84873 R21 1.85012 0.00000 0.00001 0.00002 0.00003 1.85015 R22 1.84061 0.00000 0.00004 -0.00002 0.00002 1.84063 R23 1.83893 -0.00001 -0.00004 0.00005 0.00000 1.83894 R24 1.82947 -0.00001 -0.00001 -0.00000 -0.00001 1.82947 A1 2.14064 -0.00008 0.00009 -0.00031 -0.00023 2.14041 A2 1.97940 0.00007 -0.00000 0.00034 0.00033 1.97973 A3 2.16283 0.00002 -0.00007 -0.00002 -0.00009 2.16274 A4 1.95462 -0.00000 0.00022 0.00008 0.00030 1.95491 A5 1.88352 -0.00004 -0.00009 0.00001 -0.00007 1.88345 A6 1.87599 0.00002 0.00005 0.00007 0.00012 1.87611 A7 1.90918 0.00006 0.00011 -0.00007 0.00004 1.90922 A8 1.90770 -0.00003 -0.00003 -0.00012 -0.00015 1.90755 A9 1.93283 -0.00001 -0.00028 0.00004 -0.00024 1.93259 A10 1.97797 -0.00007 -0.00031 -0.00020 -0.00051 1.97746 A11 1.88952 0.00006 0.00022 0.00006 0.00028 1.88980 A12 1.90658 0.00002 0.00008 0.00010 0.00017 1.90676 A13 1.91249 0.00000 0.00004 -0.00009 -0.00005 1.91244 A14 1.88313 0.00001 -0.00001 0.00005 0.00005 1.88318 A15 1.89258 -0.00002 -0.00001 0.00009 0.00008 1.89266 A16 1.92988 -0.00004 -0.00001 0.00005 0.00003 1.92991 A17 1.93738 0.00000 -0.00015 -0.00003 -0.00017 1.93721 A18 1.91128 0.00000 0.00004 -0.00012 -0.00008 1.91120 A19 1.93693 0.00003 0.00021 -0.00002 0.00019 1.93712 A20 1.88090 0.00000 -0.00010 0.00008 -0.00003 1.88087 A21 1.86535 -0.00000 0.00001 0.00005 0.00006 1.86541 A22 1.95895 0.00003 -0.00004 0.00014 0.00009 1.95904 A23 1.87473 -0.00002 0.00006 -0.00016 -0.00010 1.87463 A24 1.89958 -0.00000 -0.00001 0.00004 0.00002 1.89960 A25 1.91323 -0.00000 -0.00007 0.00001 -0.00006 1.91317 A26 1.89077 -0.00001 0.00004 0.00000 0.00005 1.89082 A27 1.92682 0.00001 0.00002 -0.00003 -0.00001 1.92681 A28 1.84363 -0.00002 -0.00003 -0.00002 -0.00005 1.84358 A29 1.90847 0.00001 -0.00004 0.00007 0.00003 1.90850 A30 1.92851 0.00001 0.00011 -0.00005 0.00006 1.92856 A31 1.93486 0.00001 -0.00006 0.00005 -0.00001 1.93485 A32 1.95098 0.00000 0.00003 -0.00008 -0.00005 1.95094 A33 1.89693 -0.00000 0.00000 0.00003 0.00003 1.89696 A34 1.87035 -0.00003 -0.00017 0.00007 -0.00010 1.87026 A35 1.84374 0.00001 0.00014 -0.00007 0.00007 1.84381 A36 1.81747 0.00004 0.00009 0.00017 0.00026 1.81774 A37 1.83075 0.00005 0.00004 0.00007 0.00011 1.83086 A38 1.83339 0.00000 -0.00009 0.00010 0.00001 1.83340 A39 1.89175 0.00001 0.00017 -0.00012 0.00005 1.89180 D1 -2.13089 -0.00002 -0.00155 -0.00004 -0.00159 -2.13248 D2 -0.02858 0.00003 -0.00133 -0.00007 -0.00140 -0.02999 D3 2.05674 0.00000 -0.00168 0.00002 -0.00166 2.05508 D4 1.03660 -0.00005 -0.00193 -0.00020 -0.00213 1.03447 D5 3.13891 -0.00000 -0.00171 -0.00024 -0.00195 3.13696 D6 -1.05895 -0.00003 -0.00206 -0.00015 -0.00221 -1.06115 D7 3.13563 0.00003 0.00000 0.00027 0.00027 3.13590 D8 0.02032 -0.00000 -0.00038 0.00010 -0.00028 0.02004 D9 -2.71911 0.00001 0.00094 0.00117 0.00211 -2.71700 D10 1.43871 0.00001 0.00094 0.00137 0.00231 1.44102 D11 -0.61899 -0.00002 0.00078 0.00118 0.00196 -0.61703 D12 1.47676 0.00002 0.00083 0.00115 0.00198 1.47874 D13 -0.64861 0.00002 0.00083 0.00135 0.00218 -0.64643 D14 -2.70631 -0.00000 0.00067 0.00116 0.00183 -2.70448 D15 -0.64217 0.00002 0.00112 0.00123 0.00235 -0.63982 D16 -2.76754 0.00002 0.00112 0.00143 0.00255 -2.76499 D17 1.45795 -0.00001 0.00096 0.00124 0.00220 1.46015 D18 0.13948 0.00000 0.00132 -0.00073 0.00059 0.14007 D19 2.27005 0.00001 0.00160 -0.00067 0.00093 2.27099 D20 -1.90947 0.00001 0.00147 -0.00084 0.00062 -1.90885 D21 2.84181 -0.00004 -0.00009 -0.00031 -0.00040 2.84141 D22 -1.28374 -0.00002 0.00007 -0.00033 -0.00026 -1.28399 D23 0.77175 -0.00002 0.00003 -0.00036 -0.00033 0.77142 D24 -1.32890 -0.00000 0.00001 -0.00043 -0.00042 -1.32932 D25 0.82874 0.00002 0.00017 -0.00045 -0.00028 0.82846 D26 2.88423 0.00002 0.00012 -0.00048 -0.00036 2.88387 D27 0.72842 -0.00002 0.00002 -0.00035 -0.00033 0.72810 D28 2.88606 -0.00000 0.00018 -0.00036 -0.00019 2.88588 D29 -1.34163 -0.00000 0.00013 -0.00040 -0.00026 -1.34190 D30 0.43430 -0.00003 -0.00099 -0.00139 -0.00237 0.43192 D31 -1.73084 0.00001 -0.00077 -0.00112 -0.00189 -1.73273 D32 2.50093 0.00001 -0.00078 -0.00119 -0.00197 2.49896 D33 3.08813 0.00001 0.00071 0.00039 0.00109 3.08923 D34 -1.09089 0.00001 0.00064 0.00037 0.00101 -1.08987 D35 0.99541 0.00000 0.00069 0.00027 0.00096 0.99637 D36 0.93024 0.00001 0.00076 0.00040 0.00116 0.93140 D37 3.03440 0.00001 0.00069 0.00039 0.00108 3.03548 D38 -1.16249 0.00001 0.00074 0.00029 0.00103 -1.16146 D39 -1.10661 -0.00001 0.00069 0.00031 0.00100 -1.10561 D40 0.99755 -0.00001 0.00062 0.00030 0.00092 0.99847 D41 3.08385 -0.00001 0.00067 0.00020 0.00087 3.08472 D42 -0.78536 0.00001 -0.00028 0.00051 0.00023 -0.78513 D43 1.36824 -0.00001 -0.00025 0.00054 0.00028 1.36852 D44 -2.86857 0.00001 -0.00026 0.00065 0.00039 -2.86818 D45 3.04077 -0.00001 -0.00005 0.00029 0.00024 3.04101 D46 0.95774 -0.00000 0.00006 0.00021 0.00027 0.95800 D47 -1.12946 -0.00001 0.00002 0.00016 0.00018 -1.12928 D48 0.95902 0.00001 -0.00005 0.00040 0.00035 0.95936 D49 -1.12402 0.00001 0.00006 0.00031 0.00037 -1.12365 D50 3.07196 0.00000 0.00002 0.00027 0.00029 3.07225 D51 -1.14457 0.00000 -0.00007 0.00043 0.00036 -1.14421 D52 3.05558 0.00001 0.00005 0.00034 0.00039 3.05596 D53 0.96838 -0.00000 0.00000 0.00030 0.00030 0.96868 D54 -2.90071 -0.00002 0.00028 -0.00065 -0.00037 -2.90107 D55 -0.76787 -0.00000 0.00022 -0.00058 -0.00035 -0.76822 D56 1.31368 -0.00001 0.00025 -0.00058 -0.00033 1.31334 D57 -2.93837 -0.00000 -0.00025 -0.00019 -0.00043 -2.93881 D58 -0.87287 -0.00000 -0.00035 -0.00009 -0.00044 -0.87331 D59 1.24654 -0.00000 -0.00037 -0.00007 -0.00044 1.24609 Item Value Threshold Converged? Maximum Force 0.000213 0.002500 YES RMS Force 0.000034 0.001667 YES Maximum Displacement 0.006964 0.010000 YES RMS Displacement 0.001706 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5246 -DE/DX = 0.0 ! ! R2 R(1,7) 1.2152 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.3412 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.5558 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.4166 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0994 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5446 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4242 -DE/DX = 0.0 ! ! R9 R(3,15) 1.093 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5357 -DE/DX = 0.0 ! ! R11 R(4,11) 1.4184 -DE/DX = 0.0001 ! ! R12 R(4,16) 1.0972 -DE/DX = 0.0 ! ! R13 R(5,6) 1.525 -DE/DX = 0.0 ! ! R14 R(5,12) 1.4232 -DE/DX = 0.0 ! ! R15 R(5,17) 1.1031 -DE/DX = 0.0 ! ! R16 R(6,13) 1.4325 -DE/DX = 0.0 ! ! R17 R(6,18) 1.1008 -DE/DX = 0.0 ! ! R18 R(6,19) 1.0964 -DE/DX = 0.0 ! ! R19 R(8,20) 0.976 -DE/DX = 0.0001 ! ! R20 R(9,21) 0.9783 -DE/DX = 0.0 ! ! R21 R(10,22) 0.979 -DE/DX = 0.0 ! ! R22 R(11,23) 0.974 -DE/DX = 0.0 ! ! R23 R(12,24) 0.9731 -DE/DX = 0.0 ! ! R24 R(13,25) 0.9681 -DE/DX = 0.0 ! ! A1 A(2,1,7) 122.6498 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 113.4113 -DE/DX = 0.0001 ! ! A3 A(7,1,8) 123.9209 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9912 -DE/DX = 0.0 ! ! A5 A(1,2,9) 107.9179 -DE/DX = 0.0 ! ! A6 A(1,2,14) 107.4862 -DE/DX = 0.0 ! ! A7 A(3,2,9) 109.3879 -DE/DX = 0.0001 ! ! A8 A(3,2,14) 109.3029 -DE/DX = 0.0 ! ! A9 A(9,2,14) 110.743 -DE/DX = 0.0 ! ! A10 A(2,3,4) 113.3295 -DE/DX = -0.0001 ! ! A11 A(2,3,10) 108.2616 -DE/DX = 0.0001 ! ! A12 A(2,3,15) 109.2391 -DE/DX = 0.0 ! ! A13 A(4,3,10) 109.5773 -DE/DX = 0.0 ! ! A14 A(4,3,15) 107.8953 -DE/DX = 0.0 ! ! A15 A(10,3,15) 108.4367 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.574 -DE/DX = 0.0 ! ! A17 A(3,4,11) 111.0038 -DE/DX = 0.0 ! ! A18 A(3,4,16) 109.508 -DE/DX = 0.0 ! ! A19 A(5,4,11) 110.9782 -DE/DX = 0.0 ! ! A20 A(5,4,16) 107.7675 -DE/DX = 0.0 ! ! A21 A(11,4,16) 106.8769 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.2395 -DE/DX = 0.0 ! ! A23 A(4,5,12) 107.414 -DE/DX = 0.0 ! ! A24 A(4,5,17) 108.8378 -DE/DX = 0.0 ! ! A25 A(6,5,12) 109.6198 -DE/DX = 0.0 ! ! A26 A(6,5,17) 108.333 -DE/DX = 0.0 ! ! A27 A(12,5,17) 110.3986 -DE/DX = 0.0 ! ! A28 A(5,6,13) 105.6323 -DE/DX = 0.0 ! ! A29 A(5,6,18) 109.3474 -DE/DX = 0.0 ! ! A30 A(5,6,19) 110.4953 -DE/DX = 0.0 ! ! A31 A(13,6,18) 110.8594 -DE/DX = 0.0 ! ! A32 A(13,6,19) 111.7832 -DE/DX = 0.0 ! ! A33 A(18,6,19) 108.6863 -DE/DX = 0.0 ! ! A34 A(1,8,20) 107.1634 -DE/DX = 0.0 ! ! A35 A(2,9,21) 105.6383 -DE/DX = 0.0 ! ! A36 A(3,10,22) 104.1335 -DE/DX = 0.0 ! ! A37 A(4,11,23) 104.8943 -DE/DX = 0.0 ! ! A38 A(5,12,24) 105.0458 -DE/DX = 0.0 ! ! A39 A(6,13,25) 108.3891 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -122.0912 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -1.6378 -DE/DX = 0.0 ! ! D3 D(7,1,2,14) 117.8427 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 59.393 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 179.8464 -DE/DX = 0.0 ! ! D6 D(8,1,2,14) -60.6731 -DE/DX = 0.0 ! ! D7 D(2,1,8,20) 179.6582 -DE/DX = 0.0 ! ! D8 D(7,1,8,20) 1.1642 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -155.7934 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 82.4321 -DE/DX = 0.0 ! ! D11 D(1,2,3,15) -35.4653 -DE/DX = 0.0 ! ! D12 D(9,2,3,4) 84.6119 -DE/DX = 0.0 ! ! D13 D(9,2,3,10) -37.1627 -DE/DX = 0.0 ! ! D14 D(9,2,3,15) -155.0601 -DE/DX = 0.0 ! ! D15 D(14,2,3,4) -36.7938 -DE/DX = 0.0 ! ! D16 D(14,2,3,10) -158.5683 -DE/DX = 0.0 ! ! D17 D(14,2,3,15) 83.5343 -DE/DX = 0.0 ! ! D18 D(1,2,9,21) 7.9914 -DE/DX = 0.0 ! ! D19 D(3,2,9,21) 130.0644 -DE/DX = 0.0 ! ! D20 D(14,2,9,21) -109.4045 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 162.8236 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) -73.5528 -DE/DX = 0.0 ! ! D23 D(2,3,4,16) 44.2182 -DE/DX = 0.0 ! ! D24 D(10,3,4,5) -76.1405 -DE/DX = 0.0 ! ! D25 D(10,3,4,11) 47.4831 -DE/DX = 0.0 ! ! D26 D(10,3,4,16) 165.254 -DE/DX = 0.0 ! ! D27 D(15,3,4,5) 41.7356 -DE/DX = 0.0 ! ! D28 D(15,3,4,11) 165.3592 -DE/DX = 0.0 ! ! D29 D(15,3,4,16) -76.8698 -DE/DX = 0.0 ! ! D30 D(2,3,10,22) 24.8834 -DE/DX = 0.0 ! ! D31 D(4,3,10,22) -99.1696 -DE/DX = 0.0 ! ! D32 D(15,3,10,22) 143.2925 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 176.937 -DE/DX = 0.0 ! ! D34 D(3,4,5,12) -62.5032 -DE/DX = 0.0 ! ! D35 D(3,4,5,17) 57.0328 -DE/DX = 0.0 ! ! D36 D(11,4,5,6) 53.2986 -DE/DX = 0.0 ! ! D37 D(11,4,5,12) 173.8584 -DE/DX = 0.0 ! ! D38 D(11,4,5,17) -66.6056 -DE/DX = 0.0 ! ! D39 D(16,4,5,6) -63.4042 -DE/DX = 0.0 ! ! D40 D(16,4,5,12) 57.1556 -DE/DX = 0.0 ! ! D41 D(16,4,5,17) 176.6916 -DE/DX = 0.0 ! ! D42 D(3,4,11,23) -44.9977 -DE/DX = 0.0 ! ! D43 D(5,4,11,23) 78.3943 -DE/DX = 0.0 ! ! D44 D(16,4,11,23) -164.3571 -DE/DX = 0.0 ! ! D45 D(4,5,6,13) 174.2234 -DE/DX = 0.0 ! ! D46 D(4,5,6,18) 54.8742 -DE/DX = 0.0 ! ! D47 D(4,5,6,19) -64.7136 -DE/DX = 0.0 ! ! D48 D(12,5,6,13) 54.9475 -DE/DX = 0.0 ! ! D49 D(12,5,6,18) -64.4017 -DE/DX = 0.0 ! ! D50 D(12,5,6,19) 176.0106 -DE/DX = 0.0 ! ! D51 D(17,5,6,13) -65.579 -DE/DX = 0.0 ! ! D52 D(17,5,6,18) 175.0718 -DE/DX = 0.0 ! ! D53 D(17,5,6,19) 55.484 -DE/DX = 0.0 ! ! D54 D(4,5,12,24) -166.1982 -DE/DX = 0.0 ! ! D55 D(6,5,12,24) -43.9956 -DE/DX = 0.0 ! ! D56 D(17,5,12,24) 75.268 -DE/DX = 0.0 ! ! D57 D(5,6,13,25) -168.3563 -DE/DX = 0.0 ! ! D58 D(18,6,13,25) -50.0119 -DE/DX = 0.0 ! ! D59 D(19,6,13,25) 71.4212 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524625 0.000000 3 C 2.553754 1.555846 0.000000 4 C 3.894418 2.590296 1.544553 0.000000 5 C 4.984842 3.914676 2.531984 1.535657 0.000000 6 C 6.330600 5.117517 3.900323 2.540999 1.525025 7 O 1.215159 2.408346 3.511345 4.893416 6.024876 8 O 1.341230 2.397573 2.959456 4.194034 5.005007 9 O 2.379080 1.416561 2.427047 3.224731 4.641441 10 O 3.153525 2.416145 1.424215 2.426568 3.082911 11 O 4.604327 3.138021 2.442932 1.418379 2.435087 12 O 4.918651 4.176374 2.897177 2.385749 1.423174 13 O 7.295280 6.240098 4.887036 3.746529 2.356912 14 H 2.130811 1.099367 2.181761 2.671480 4.046814 15 H 2.621410 2.176214 1.092971 2.148883 2.602642 16 H 4.001600 2.716431 2.172872 1.097212 2.142536 17 H 5.220891 4.251134 2.732262 2.160755 1.103053 18 H 6.410459 5.170488 4.191691 2.739664 2.156324 19 H 6.710143 5.381287 4.226540 2.833502 2.167624 20 H 1.877283 3.229882 3.839602 5.143813 5.902017 21 H 2.214687 1.926371 3.105980 4.121384 5.486717 22 H 3.059174 2.272733 1.915169 2.866272 3.816845 23 H 4.610969 3.263492 2.446318 1.915906 2.705695 24 H 5.863433 5.144606 3.822525 3.203824 1.921306 25 H 8.112110 7.000458 5.721682 4.465259 3.203300 6 7 8 9 10 6 C 0.000000 7 O 7.377986 0.000000 8 O 6.368123 2.257108 0.000000 9 O 5.703509 2.636306 3.586962 0.000000 10 O 4.419680 3.735408 3.797603 2.616664 0.000000 11 O 2.894779 5.391554 5.218125 3.141447 2.748479 12 O 2.410114 6.054604 4.556242 5.231986 3.716217 13 O 1.432484 8.364676 7.157271 6.929450 5.295054 14 H 5.051301 3.074288 2.655573 2.078073 3.333777 15 H 4.078298 3.684814 2.517957 3.323425 2.051234 16 H 2.784739 5.079650 4.160561 3.510775 3.355276 17 H 2.144913 6.139502 5.333917 4.812961 2.746923 18 H 1.100785 7.507695 6.388725 5.827059 4.981437 19 H 1.096380 7.660088 6.946655 5.700342 4.504750 20 H 7.295195 2.308705 0.976046 4.255521 4.497642 21 H 6.626441 2.007326 3.546345 0.978321 3.148286 22 H 5.029341 3.402282 4.004928 1.942297 0.979042 23 H 3.353875 5.264121 5.329443 3.061982 2.211350 24 H 2.406461 6.990182 5.436773 6.166594 4.495654 25 H 1.965770 9.197470 7.970425 7.657759 6.175804 11 12 13 14 15 11 O 0.000000 12 O 3.643069 0.000000 13 O 4.236710 2.698650 0.000000 14 H 3.275116 4.206001 6.231950 0.000000 15 H 3.347606 2.415306 4.815959 2.663823 0.000000 16 H 2.029604 2.582659 4.021864 2.339579 2.590525 17 H 2.739351 2.082421 2.627445 4.635727 2.817848 18 H 3.149420 2.697794 2.094445 4.868532 4.367723 19 H 2.624828 3.360831 2.102310 5.384427 4.634299 20 H 6.141393 5.385789 8.023741 3.532107 3.355022 21 H 4.105234 5.965938 7.809887 2.621376 3.839028 22 H 2.822389 4.550119 6.038919 3.249395 2.755125 23 H 0.974010 3.958665 4.539857 3.695112 3.386228 24 H 4.319463 0.973122 2.151260 5.163980 3.323671 25 H 4.824877 3.522657 0.968116 6.895427 5.692365 16 17 18 19 20 16 H 0.000000 17 H 3.052472 0.000000 18 H 2.532016 3.056912 0.000000 19 H 3.224847 2.453832 1.785249 0.000000 20 H 5.136471 6.159090 7.338350 7.882933 0.000000 21 H 4.389843 5.596473 6.761759 6.648719 4.017313 22 H 3.688361 3.558639 5.510240 4.974452 4.659298 23 H 2.800194 2.610781 3.851912 2.985701 6.189402 24 H 3.394012 2.388004 2.768295 3.422455 6.221402 25 H 4.601493 3.546372 2.285564 2.425794 8.853372 21 22 23 24 25 21 H 0.000000 22 H 2.413081 0.000000 23 H 3.945169 2.230014 0.000000 24 H 6.912277 5.367366 4.611165 0.000000 25 H 8.568141 6.870893 5.209695 2.936318 0.000000 Framework group C1[X(C6H12O7)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888033 0.642074 -0.162356 2 6 0 -1.739815 -0.282379 -0.551540 3 6 0 -0.457393 -0.001971 0.283579 4 6 0 0.842102 -0.446296 -0.423197 5 6 0 2.063993 0.221687 0.224124 6 6 0 3.375244 -0.248414 -0.396622 7 8 0 -3.960880 0.226238 0.228400 8 8 0 -2.603635 1.942673 -0.325015 9 8 0 -2.161282 -1.616901 -0.332311 10 8 0 -0.578988 -0.680816 1.529682 11 8 0 0.969837 -1.858862 -0.411319 12 8 0 1.926639 1.626711 0.043941 13 8 0 4.397362 0.553536 0.206839 14 1 0 -1.524744 -0.111875 -1.616096 15 1 0 -0.382956 1.070609 0.480091 16 1 0 0.810476 -0.138158 -1.475778 17 1 0 2.079307 -0.028494 1.298322 18 1 0 3.341960 -0.087127 -1.485018 19 1 0 3.529712 -1.316700 -0.204389 20 1 0 -3.395457 2.446393 -0.056778 21 1 0 -3.113957 -1.560593 -0.117020 22 1 0 -1.197260 -1.416341 1.341891 23 1 0 0.742143 -2.123192 0.498066 24 1 0 2.801644 1.995443 0.256941 25 1 0 5.220129 0.421207 -0.285900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6267994 0.3845977 0.3385369 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22444 -19.17025 -19.16969 -19.15563 -19.15066 Alpha occ. eigenvalues -- -19.14198 -19.13575 -10.34499 -10.26682 -10.24195 Alpha occ. eigenvalues -- -10.23291 -10.22936 -10.22696 -1.13574 -1.06298 Alpha occ. eigenvalues -- -1.04227 -1.03331 -1.02358 -1.00566 -1.00126 Alpha occ. eigenvalues -- -0.78311 -0.75158 -0.70188 -0.64275 -0.60885 Alpha occ. eigenvalues -- -0.59000 -0.55665 -0.52839 -0.51933 -0.51862 Alpha occ. eigenvalues -- -0.50483 -0.48971 -0.47908 -0.46142 -0.45353 Alpha occ. eigenvalues -- -0.44411 -0.43128 -0.41809 -0.40700 -0.38289 Alpha occ. eigenvalues -- -0.37008 -0.35686 -0.35132 -0.34220 -0.33690 Alpha occ. eigenvalues -- -0.33004 -0.31143 -0.29843 -0.28986 -0.28074 Alpha occ. eigenvalues -- -0.26094 -0.25425 Alpha virt. eigenvalues -- -0.01607 0.05362 0.05688 0.06771 0.10666 Alpha virt. eigenvalues -- 0.10849 0.12620 0.13974 0.14602 0.16002 Alpha virt. eigenvalues -- 0.16587 0.17839 0.18124 0.19943 0.20382 Alpha virt. eigenvalues -- 0.21783 0.22396 0.22935 0.23769 0.25570 Alpha virt. eigenvalues -- 0.28808 0.30452 0.31792 0.33577 0.37611 Alpha virt. eigenvalues -- 0.50651 0.51963 0.52846 0.55180 0.56188 Alpha virt. eigenvalues -- 0.57664 0.60619 0.61688 0.63510 0.64063 Alpha virt. eigenvalues -- 0.65176 0.66797 0.67961 0.71225 0.72610 Alpha virt. eigenvalues -- 0.72982 0.75092 0.77223 0.78890 0.79323 Alpha virt. eigenvalues -- 0.80235 0.81024 0.81547 0.83709 0.84968 Alpha virt. eigenvalues -- 0.86223 0.86995 0.88003 0.89801 0.90548 Alpha virt. eigenvalues -- 0.91407 0.92248 0.93887 0.96159 0.96379 Alpha virt. eigenvalues -- 0.97968 1.00258 1.00605 1.01416 1.03600 Alpha virt. eigenvalues -- 1.05143 1.06835 1.08331 1.09326 1.11006 Alpha virt. eigenvalues -- 1.12131 1.15884 1.17261 1.17951 1.20727 Alpha virt. eigenvalues -- 1.23056 1.26347 1.27672 1.30511 1.32950 Alpha virt. eigenvalues -- 1.35610 1.37770 1.37799 1.40708 1.46446 Alpha virt. eigenvalues -- 1.48100 1.51498 1.53264 1.54535 1.57466 Alpha virt. eigenvalues -- 1.60046 1.63697 1.64784 1.65920 1.68484 Alpha virt. eigenvalues -- 1.70735 1.72631 1.73102 1.74336 1.75310 Alpha virt. eigenvalues -- 1.77507 1.78223 1.79851 1.81598 1.83848 Alpha virt. eigenvalues -- 1.84723 1.87443 1.88590 1.90254 1.91744 Alpha virt. eigenvalues -- 1.93930 1.96330 1.99248 2.00353 2.03714 Alpha virt. eigenvalues -- 2.04928 2.07470 2.08620 2.09499 2.11691 Alpha virt. eigenvalues -- 2.16185 2.19349 2.22317 2.25549 2.26934 Alpha virt. eigenvalues -- 2.29366 2.32989 2.35263 2.36569 2.38509 Alpha virt. eigenvalues -- 2.39410 2.44402 2.45838 2.47355 2.49647 Alpha virt. eigenvalues -- 2.51033 2.53533 2.55966 2.57037 2.61316 Alpha virt. eigenvalues -- 2.62134 2.65537 2.67417 2.70918 2.75437 Alpha virt. eigenvalues -- 2.78718 2.84206 2.88736 2.89843 2.92110 Alpha virt. eigenvalues -- 2.95654 2.98429 2.99038 3.09793 3.74898 Alpha virt. eigenvalues -- 3.75545 3.78821 3.82232 3.91941 3.97307 Alpha virt. eigenvalues -- 4.11055 4.26118 4.31640 4.43045 4.53516 Alpha virt. eigenvalues -- 4.59999 4.68275 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.560289 2 C 0.042544 3 C 0.093089 4 C 0.118535 5 C 0.114348 6 C -0.049696 7 O -0.472990 8 O -0.548638 9 O -0.638852 10 O -0.656345 11 O -0.632504 12 O -0.655534 13 O -0.640085 14 H 0.174234 15 H 0.193290 16 H 0.136140 17 H 0.133263 18 H 0.125054 19 H 0.145209 20 H 0.423637 21 H 0.421318 22 H 0.409733 23 H 0.391640 24 H 0.410629 25 H 0.401695 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.560289 2 C 0.216778 3 C 0.286378 4 C 0.254674 5 C 0.247610 6 C 0.220567 7 O -0.472990 8 O -0.125001 9 O -0.217534 10 O -0.246612 11 O -0.240864 12 O -0.244906 13 O -0.238391 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 24 H 0.000000 25 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3159.1542 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3557 Y= 1.3050 Z= -1.2117 Tot= 1.8159 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H12O7\MILO\10-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\gluconic_acid_153991\\0,1\C,2.5990640 792,-1.3763243003,0.3604843442\C,1.1014845287,-1.4794647172,0.09383960 22\C,0.4723877068,-0.0960199547,-0.2392891174\C,-1.0406483279,-0.02346 98281,0.0625427962\C,-1.5088405598,1.437702136,0.1259164846\C,-3.01319 71191,1.5526452909,0.3481792706\O,3.423344782,-1.9985856802,-0.2798004 607\O,2.9036228451,-0.5627155293,1.382337003\O,0.9133329937,-2.3576511 824,-1.0016201901\O,0.6973413637,0.1759264147,-1.6190828637\O,-1.78619 4683,-0.754403847,-0.8975074336\O,-0.817698299,2.0600687519,1.20313830 37\O,-3.2721055624,2.9508753387,0.5211844054\H,0.6313290554,-1.8833115 309,1.0018426119\H,0.970094702,0.6774922175,0.3510941713\H,-1.24194282 93,-0.4821964608,1.0387218364\H,-1.2601741692,1.9330641716,-0.82776393 18\H,-3.2927295435,0.9876606349,1.2506105093\H,-3.5603186792,1.1404239 426,-0.5078468535\H,3.8752049069,-0.5684771418,1.4754008981\H,1.793634 2075,-2.7431858336,-1.1847702311\H,0.8015163302,-0.7096253255,-2.02339 52847\H,-1.4028075183,-0.5026652367,-1.7567726359\H,-1.2906190968,2.89 65038354,1.3570521393\H,-4.1778367343,3.0557908365,0.8465963771\\Versi on=IA64L-G03RevC.02\State=1-A\HF=-762.3848114\RMSD=8.228e-09\RMSF=5.70 7e-05\Dipole=-0.0465953,0.0949694,0.7065625\PG=C01 [X(C6H12O7)]\\@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 22 minutes 20.9 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 09:02:36 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-861.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 2261. 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 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------------------- gluconic_acid_153991 -------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,2.5990640792,-1.3763243003,0.3604843442 C,0,1.1014845287,-1.4794647172,0.0938396022 C,0,0.4723877068,-0.0960199547,-0.2392891174 C,0,-1.0406483279,-0.0234698281,0.0625427962 C,0,-1.5088405598,1.437702136,0.1259164846 C,0,-3.0131971191,1.5526452909,0.3481792706 O,0,3.423344782,-1.9985856802,-0.2798004607 O,0,2.9036228451,-0.5627155293,1.382337003 O,0,0.9133329937,-2.3576511824,-1.0016201901 O,0,0.6973413637,0.1759264147,-1.6190828637 O,0,-1.786194683,-0.754403847,-0.8975074336 O,0,-0.817698299,2.0600687519,1.2031383037 O,0,-3.2721055624,2.9508753387,0.5211844054 H,0,0.6313290554,-1.8833115309,1.0018426119 H,0,0.970094702,0.6774922175,0.3510941713 H,0,-1.2419428293,-0.4821964608,1.0387218364 H,0,-1.2601741692,1.9330641716,-0.8277639318 H,0,-3.2927295435,0.9876606349,1.2506105093 H,0,-3.5603186792,1.1404239426,-0.5078468535 H,0,3.8752049069,-0.5684771418,1.4754008981 H,0,1.7936342075,-2.7431858336,-1.1847702311 H,0,0.8015163302,-0.7096253255,-2.0233952847 H,0,-1.4028075183,-0.5026652367,-1.7567726359 H,0,-1.2906190968,2.8965038354,1.3570521393 H,0,-4.1778367343,3.0557908365,0.8465963771 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524625 0.000000 3 C 2.553754 1.555846 0.000000 4 C 3.894418 2.590296 1.544553 0.000000 5 C 4.984842 3.914676 2.531984 1.535657 0.000000 6 C 6.330600 5.117517 3.900323 2.540999 1.525025 7 O 1.215159 2.408346 3.511345 4.893416 6.024876 8 O 1.341230 2.397573 2.959456 4.194034 5.005007 9 O 2.379080 1.416561 2.427047 3.224731 4.641441 10 O 3.153525 2.416145 1.424215 2.426568 3.082911 11 O 4.604327 3.138021 2.442932 1.418379 2.435087 12 O 4.918651 4.176374 2.897177 2.385749 1.423174 13 O 7.295280 6.240098 4.887036 3.746529 2.356912 14 H 2.130811 1.099367 2.181761 2.671480 4.046814 15 H 2.621410 2.176214 1.092971 2.148883 2.602642 16 H 4.001600 2.716431 2.172872 1.097212 2.142536 17 H 5.220891 4.251134 2.732262 2.160755 1.103053 18 H 6.410459 5.170488 4.191691 2.739664 2.156324 19 H 6.710143 5.381287 4.226540 2.833502 2.167624 20 H 1.877283 3.229882 3.839602 5.143813 5.902017 21 H 2.214687 1.926371 3.105980 4.121384 5.486717 22 H 3.059174 2.272733 1.915169 2.866272 3.816845 23 H 4.610969 3.263492 2.446318 1.915906 2.705695 24 H 5.863433 5.144606 3.822525 3.203824 1.921306 25 H 8.112110 7.000458 5.721682 4.465259 3.203300 6 7 8 9 10 6 C 0.000000 7 O 7.377986 0.000000 8 O 6.368123 2.257108 0.000000 9 O 5.703509 2.636306 3.586962 0.000000 10 O 4.419680 3.735408 3.797603 2.616664 0.000000 11 O 2.894779 5.391554 5.218125 3.141447 2.748479 12 O 2.410114 6.054604 4.556242 5.231986 3.716217 13 O 1.432484 8.364676 7.157271 6.929450 5.295054 14 H 5.051301 3.074288 2.655573 2.078073 3.333777 15 H 4.078298 3.684814 2.517957 3.323425 2.051234 16 H 2.784739 5.079650 4.160561 3.510775 3.355276 17 H 2.144913 6.139502 5.333917 4.812961 2.746923 18 H 1.100785 7.507695 6.388725 5.827059 4.981437 19 H 1.096380 7.660088 6.946655 5.700342 4.504750 20 H 7.295195 2.308705 0.976046 4.255521 4.497642 21 H 6.626441 2.007326 3.546345 0.978321 3.148286 22 H 5.029341 3.402282 4.004928 1.942297 0.979042 23 H 3.353875 5.264121 5.329443 3.061982 2.211350 24 H 2.406461 6.990182 5.436773 6.166594 4.495654 25 H 1.965770 9.197470 7.970425 7.657759 6.175804 11 12 13 14 15 11 O 0.000000 12 O 3.643069 0.000000 13 O 4.236710 2.698650 0.000000 14 H 3.275116 4.206001 6.231950 0.000000 15 H 3.347606 2.415306 4.815959 2.663823 0.000000 16 H 2.029604 2.582659 4.021864 2.339579 2.590525 17 H 2.739351 2.082421 2.627445 4.635727 2.817848 18 H 3.149420 2.697794 2.094445 4.868532 4.367723 19 H 2.624828 3.360831 2.102310 5.384427 4.634299 20 H 6.141393 5.385789 8.023741 3.532107 3.355022 21 H 4.105234 5.965938 7.809887 2.621376 3.839028 22 H 2.822389 4.550119 6.038919 3.249395 2.755125 23 H 0.974010 3.958665 4.539857 3.695112 3.386228 24 H 4.319463 0.973122 2.151260 5.163980 3.323671 25 H 4.824877 3.522657 0.968116 6.895427 5.692365 16 17 18 19 20 16 H 0.000000 17 H 3.052472 0.000000 18 H 2.532016 3.056912 0.000000 19 H 3.224847 2.453832 1.785249 0.000000 20 H 5.136471 6.159090 7.338350 7.882933 0.000000 21 H 4.389843 5.596473 6.761759 6.648719 4.017313 22 H 3.688361 3.558639 5.510240 4.974452 4.659298 23 H 2.800194 2.610781 3.851912 2.985701 6.189402 24 H 3.394012 2.388004 2.768295 3.422455 6.221402 25 H 4.601493 3.546372 2.285564 2.425794 8.853372 21 22 23 24 25 21 H 0.000000 22 H 2.413081 0.000000 23 H 3.945169 2.230014 0.000000 24 H 6.912277 5.367366 4.611165 0.000000 25 H 8.568141 6.870893 5.209695 2.936318 0.000000 Framework group C1[X(C6H12O7)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.888033 0.642074 -0.162356 2 6 0 -1.739815 -0.282379 -0.551540 3 6 0 -0.457393 -0.001971 0.283579 4 6 0 0.842102 -0.446296 -0.423197 5 6 0 2.063993 0.221687 0.224124 6 6 0 3.375244 -0.248414 -0.396622 7 8 0 -3.960880 0.226238 0.228400 8 8 0 -2.603635 1.942673 -0.325015 9 8 0 -2.161282 -1.616901 -0.332311 10 8 0 -0.578988 -0.680816 1.529682 11 8 0 0.969837 -1.858862 -0.411319 12 8 0 1.926639 1.626711 0.043941 13 8 0 4.397362 0.553536 0.206839 14 1 0 -1.524744 -0.111875 -1.616096 15 1 0 -0.382956 1.070609 0.480091 16 1 0 0.810476 -0.138158 -1.475778 17 1 0 2.079307 -0.028494 1.298322 18 1 0 3.341960 -0.087127 -1.485018 19 1 0 3.529712 -1.316700 -0.204389 20 1 0 -3.395457 2.446393 -0.056778 21 1 0 -3.113957 -1.560593 -0.117020 22 1 0 -1.197260 -1.416341 1.341891 23 1 0 0.742143 -2.123192 0.498066 24 1 0 2.801644 1.995443 0.256941 25 1 0 5.220129 0.421207 -0.285900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6267994 0.3845977 0.3385369 177 basis functions, 267 primitive gaussians, 177 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 900.8396155492 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RPBE+HF-PBE) = -757.470583449 A.U. after 11 cycles Convg = 0.8525D-08 -V/T = 2.0076 S**2 = 0.0000 NROrb= 177 NOA= 52 NOB= 52 NVA= 125 NVB= 125 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 45.2877 Anisotropy = 94.1690 XX= 72.1489 YX= 15.1799 ZX= 14.5347 XY= 33.5927 YY= -36.5557 ZY= -4.7627 XZ= 16.7569 YZ= 5.9447 ZZ= 100.2700 Eigenvalues: -41.8277 69.6238 108.0671 2 C Isotropic = 140.0547 Anisotropy = 20.5849 XX= 131.3572 YX= 0.1070 ZX= 11.0294 XY= 6.2276 YY= 153.2745 ZY= 1.7885 XZ= 11.2347 YZ= -3.2460 ZZ= 135.5323 Eigenvalues: 121.8497 144.5364 153.7779 3 C Isotropic = 144.9664 Anisotropy = 28.1598 XX= 142.4457 YX= -8.5672 ZX= -1.2171 XY= -7.5348 YY= 132.7384 ZY= -11.3763 XZ= -1.4767 YZ= -10.6309 ZZ= 159.7151 Eigenvalues: 125.0875 146.0721 163.7396 4 C Isotropic = 137.0350 Anisotropy = 20.5730 XX= 141.1555 YX= 7.2528 ZX= 4.8819 XY= -0.7206 YY= 149.4351 ZY= 3.6581 XZ= 5.2596 YZ= -2.3742 ZZ= 120.5144 Eigenvalues: 119.3356 141.0191 150.7504 5 C Isotropic = 141.6949 Anisotropy = 37.2389 XX= 135.8320 YX= 10.3583 ZX= -0.6745 XY= -4.2919 YY= 166.0122 ZY= -2.2528 XZ= 3.0554 YZ= 8.0269 ZZ= 123.2404 Eigenvalues: 122.9697 135.5941 166.5208 6 C Isotropic = 144.1109 Anisotropy = 46.7591 XX= 164.4891 YX= 10.4643 ZX= 11.1516 XY= 16.2459 YY= 134.9407 ZY= 12.8784 XZ= 14.1439 YZ= 7.0708 ZZ= 132.9029 Eigenvalues: 123.8873 133.1618 175.2836 7 O Isotropic = -37.3996 Anisotropy = 567.4618 XX= -143.4725 YX= -55.3891 ZX= 170.8646 XY= -44.2905 YY= -246.3900 ZY= 34.1571 XZ= 176.5960 YZ= 48.2211 ZZ= 277.6638 Eigenvalues: -290.7549 -162.3522 340.9083 8 O Isotropic = 173.1379 Anisotropy = 142.5893 XX= 50.1089 YX= 98.6561 ZX= 57.9266 XY= -23.8175 YY= 261.1458 ZY= 3.5524 XZ= 60.7922 YZ= -34.4481 ZZ= 208.1589 Eigenvalues: 23.4359 227.7802 268.1974 9 O Isotropic = 332.1761 Anisotropy = 80.1281 XX= 380.3324 YX= -22.4639 ZX= -18.5673 XY= -2.3149 YY= 324.8639 ZY= 5.8631 XZ= -10.6475 YZ= 7.7056 ZZ= 291.3319 Eigenvalues: 288.3465 322.5869 385.5948 10 O Isotropic = 343.3169 Anisotropy = 60.1854 XX= 363.4839 YX= 26.1691 ZX= 11.9058 XY= 14.2154 YY= 314.7163 ZY= 38.6444 XZ= 11.8985 YZ= 6.1938 ZZ= 351.7505 Eigenvalues: 301.0630 345.4472 383.4405 11 O Isotropic = 331.1103 Anisotropy = 41.2476 XX= 324.7243 YX= 44.8859 ZX= -10.0263 XY= 4.4269 YY= 314.1381 ZY= 3.2966 XZ= -10.5245 YZ= 1.2327 ZZ= 354.4686 Eigenvalues: 293.0969 341.6254 358.6087 12 O Isotropic = 321.9355 Anisotropy = 39.0155 XX= 336.4368 YX= 25.6407 ZX= -2.3929 XY= 3.4933 YY= 316.4362 ZY= -4.0214 XZ= 1.8930 YZ= -38.1297 ZZ= 312.9334 Eigenvalues: 291.3286 326.5320 347.9458 13 O Isotropic = 330.5713 Anisotropy = 88.2746 XX= 369.8131 YX= -0.8957 ZX= -23.9172 XY= -29.3444 YY= 285.3507 ZY= 0.3492 XZ= -35.5249 YZ= 7.5812 ZZ= 336.5502 Eigenvalues: 282.6940 319.5989 389.4211 14 H Isotropic = 28.0893 Anisotropy = 6.5428 XX= 26.4508 YX= 0.1098 ZX= 0.2843 XY= -0.0427 YY= 25.7540 ZY= -2.2218 XZ= -0.7107 YZ= -0.9683 ZZ= 32.0632 Eigenvalues: 25.3734 26.4434 32.4512 15 H Isotropic = 27.7047 Anisotropy = 5.6071 XX= 30.0460 YX= -0.7035 ZX= -0.9172 XY= -0.1564 YY= 31.2811 ZY= 1.0950 XZ= 0.6548 YZ= -0.1128 ZZ= 21.7871 Eigenvalues: 21.7603 29.9111 31.4428 16 H Isotropic = 28.9937 Anisotropy = 3.6320 XX= 29.0552 YX= -0.1383 ZX= 0.4341 XY= 1.3327 YY= 26.7909 ZY= -1.6314 XZ= -0.0318 YZ= -0.6395 ZZ= 31.1349 Eigenvalues: 26.3654 29.2006 31.4150 17 H Isotropic = 28.1287 Anisotropy = 4.5370 XX= 28.5678 YX= 0.6938 ZX= -0.3133 XY= 1.3940 YY= 26.4650 ZY= -3.2056 XZ= 0.3307 YZ= -2.3441 ZZ= 29.3534 Eigenvalues: 24.5772 28.6556 31.1534 18 H Isotropic = 28.5591 Anisotropy = 5.8719 XX= 29.5968 YX= 1.6810 ZX= 0.4259 XY= 2.1402 YY= 24.4016 ZY= 2.8549 XZ= -0.3084 YZ= 1.7142 ZZ= 31.6790 Eigenvalues: 23.2214 29.9823 32.4737 19 H Isotropic = 27.8446 Anisotropy = 5.6405 XX= 30.3009 YX= 0.6738 ZX= 0.1014 XY= -1.0958 YY= 31.5564 ZY= 0.2175 XZ= 0.8864 YZ= 0.6898 ZZ= 21.6764 Eigenvalues: 21.6264 30.3024 31.6049 20 H Isotropic = 26.1597 Anisotropy = 14.2953 XX= 24.8410 YX= -5.7818 ZX= 0.2279 XY= -8.9431 YY= 30.4449 ZY= 2.5091 XZ= 0.1727 YZ= 1.2867 ZZ= 23.1932 Eigenvalues: 19.3498 23.4394 35.6898 21 H Isotropic = 29.6212 Anisotropy = 22.4392 XX= 43.8091 YX= 1.4028 ZX= -3.9442 XY= 0.6825 YY= 25.9596 ZY= -0.2634 XZ= -4.6127 YZ= 0.8142 ZZ= 19.0949 Eigenvalues: 18.3491 25.9339 44.5807 22 H Isotropic = 29.4811 Anisotropy = 19.0272 XX= 31.5692 YX= 10.0740 ZX= 3.7929 XY= 10.6890 YY= 31.5794 ZY= -2.3255 XZ= 4.5140 YZ= -0.7778 ZZ= 25.2947 Eigenvalues: 18.6776 27.5998 42.1658 23 H Isotropic = 31.2402 Anisotropy = 15.2907 XX= 26.9575 YX= -2.9870 ZX= -5.5548 XY= -0.8451 YY= 30.8546 ZY= -5.9708 XZ= -5.1832 YZ= -7.5324 ZZ= 35.9086 Eigenvalues: 21.6390 30.6476 41.4340 24 H Isotropic = 30.2098 Anisotropy = 20.2826 XX= 39.0049 YX= 6.2919 ZX= 4.1263 XY= 6.2670 YY= 32.5453 ZY= 2.5156 XZ= 2.8182 YZ= 4.1144 ZZ= 19.0792 Eigenvalues: 18.0919 28.8060 43.7315 25 H Isotropic = 32.5532 Anisotropy = 21.8643 XX= 44.2539 YX= 0.1318 ZX= -7.3924 XY= 0.9820 YY= 24.8001 ZY= 2.7703 XZ= -7.1724 YZ= 2.7284 ZZ= 28.6056 Eigenvalues: 22.4627 28.0674 47.1294 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19246 -19.14381 -19.13513 -19.11353 -19.10920 Alpha occ. eigenvalues -- -19.09860 -19.09131 -10.33561 -10.25568 -10.22845 Alpha occ. eigenvalues -- -10.21853 -10.21642 -10.21235 -1.17910 -1.09832 Alpha occ. eigenvalues -- -1.07865 -1.06045 -1.05137 -1.02958 -1.02402 Alpha occ. eigenvalues -- -0.80705 -0.77501 -0.72393 -0.66041 -0.62373 Alpha occ. eigenvalues -- -0.60256 -0.57512 -0.53854 -0.53573 -0.52865 Alpha occ. eigenvalues -- -0.51226 -0.49880 -0.48975 -0.47045 -0.46504 Alpha occ. eigenvalues -- -0.45375 -0.43279 -0.42555 -0.41147 -0.38712 Alpha occ. eigenvalues -- -0.36708 -0.35039 -0.34994 -0.33839 -0.33014 Alpha occ. eigenvalues -- -0.32462 -0.31805 -0.29789 -0.28619 -0.27647 Alpha occ. eigenvalues -- -0.25452 -0.24918 Alpha virt. eigenvalues -- -0.00461 0.09271 0.09355 0.10693 0.13914 Alpha virt. eigenvalues -- 0.14726 0.16479 0.17600 0.17715 0.19793 Alpha virt. eigenvalues -- 0.20468 0.21217 0.21641 0.23654 0.24304 Alpha virt. eigenvalues -- 0.25432 0.25772 0.26111 0.26814 0.28760 Alpha virt. eigenvalues -- 0.32157 0.33896 0.35528 0.36778 0.44831 Alpha virt. eigenvalues -- 0.67721 0.69441 0.69887 0.73635 0.73997 Alpha virt. eigenvalues -- 0.75161 0.76685 0.77582 0.80236 0.80991 Alpha virt. eigenvalues -- 0.83393 0.85766 0.88345 0.90121 0.93770 Alpha virt. eigenvalues -- 0.94342 0.95747 0.97405 0.98602 0.99558 Alpha virt. eigenvalues -- 1.03215 1.04346 1.05412 1.07690 1.10422 Alpha virt. eigenvalues -- 1.11659 1.13784 1.14273 1.25708 1.29096 Alpha virt. eigenvalues -- 1.35807 1.43705 1.48247 1.50036 1.53756 Alpha virt. eigenvalues -- 1.56131 1.56760 1.57851 1.59203 1.59633 Alpha virt. eigenvalues -- 1.61847 1.62169 1.62768 1.65567 1.67181 Alpha virt. eigenvalues -- 1.68546 1.69462 1.71558 1.72692 1.75114 Alpha virt. eigenvalues -- 1.78237 1.78294 1.80369 1.89721 1.97390 Alpha virt. eigenvalues -- 2.02342 2.03066 2.04885 2.07330 2.09133 Alpha virt. eigenvalues -- 2.09959 2.11259 2.15427 2.16263 2.19033 Alpha virt. eigenvalues -- 2.20824 2.22221 2.24016 2.24596 2.27442 Alpha virt. eigenvalues -- 2.29631 2.34463 2.37225 2.39138 2.44134 Alpha virt. eigenvalues -- 2.46097 2.46879 2.50867 2.52306 2.57728 Alpha virt. eigenvalues -- 2.60953 2.61555 2.66165 2.68277 2.68383 Alpha virt. eigenvalues -- 2.74378 2.78389 2.79666 2.80318 2.83284 Alpha virt. eigenvalues -- 2.84036 2.85803 2.88048 3.12306 3.24948 Alpha virt. eigenvalues -- 3.27868 3.28420 3.37059 3.39399 3.57174 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.653649 2 C -0.023463 3 C 0.046790 4 C 0.073372 5 C 0.026171 6 C -0.024938 7 O -0.498967 8 O -0.461155 9 O -0.480304 10 O -0.485998 11 O -0.475626 12 O -0.494052 13 O -0.496130 14 H 0.207749 15 H 0.213721 16 H 0.170803 17 H 0.161641 18 H 0.135355 19 H 0.148397 20 H 0.297127 21 H 0.276522 22 H 0.254857 23 H 0.245341 24 H 0.264737 25 H 0.264400 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.653649 2 C 0.184287 3 C 0.260512 4 C 0.244175 5 C 0.187812 6 C 0.258814 7 O -0.498967 8 O -0.164028 9 O -0.203782 10 O -0.231141 11 O -0.230285 12 O -0.229315 13 O -0.231730 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 24 H 0.000000 25 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3157.2101 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1330 Y= 1.4025 Z= -1.2369 Tot= 1.8747 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H12O7\MILO\10-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\gluconic_acid_153991\\ 0,1\C,0,2.5990640792,-1.3763243003,0.3604843442\C,0,1.1014845287,-1.47 94647172,0.0938396022\C,0,0.4723877068,-0.0960199547,-0.2392891174\C,0 ,-1.0406483279,-0.0234698281,0.0625427962\C,0,-1.5088405598,1.43770213 6,0.1259164846\C,0,-3.0131971191,1.5526452909,0.3481792706\O,0,3.42334 4782,-1.9985856802,-0.2798004607\O,0,2.9036228451,-0.5627155293,1.3823 37003\O,0,0.9133329937,-2.3576511824,-1.0016201901\O,0,0.6973413637,0. 1759264147,-1.6190828637\O,0,-1.786194683,-0.754403847,-0.8975074336\O ,0,-0.817698299,2.0600687519,1.2031383037\O,0,-3.2721055624,2.95087533 87,0.5211844054\H,0,0.6313290554,-1.8833115309,1.0018426119\H,0,0.9700 94702,0.6774922175,0.3510941713\H,0,-1.2419428293,-0.4821964608,1.0387 218364\H,0,-1.2601741692,1.9330641716,-0.8277639318\H,0,-3.2927295435, 0.9876606349,1.2506105093\H,0,-3.5603186792,1.1404239426,-0.5078468535 \H,0,3.8752049069,-0.5684771418,1.4754008981\H,0,1.7936342075,-2.74318 58336,-1.1847702311\H,0,0.8015163302,-0.7096253255,-2.0233952847\H,0,- 1.4028075183,-0.5026652367,-1.7567726359\H,0,-1.2906190968,2.896503835 4,1.3570521393\H,0,-4.1778367343,3.0557908365,0.8465963771\\Version=IA 64L-G03RevC.02\State=1-A\HF=-757.4705834\RMSD=8.525e-09\Dipole=0.03911 41,0.0611202,0.7339939\PG=C01 [X(C6H12O7)]\\@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 1 minutes 30.1 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 09:04:13 2007.