Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-8073.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 8074. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 26-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------ L-ascorbate_148575 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6714 -1.7511 -0.8117 C -0.6191 -2.0765 -0.7961 C -1.2902 -0.9271 -0.7916 C -0.3385 0.1527 -0.7523 C -0.3809 1.011 0.5437 C 0.7093 2.1079 0.5623 O 1.6246 -2.5185 -0.7975 O -1.0927 -3.2073 -0.7761 O -2.5067 -0.7976 -0.803 O 0.8036 -0.5319 -0.8283 O -0.2313 0.1708 1.692 O 0.6252 2.8882 1.749 H -0.4556 0.781 -1.6419 H -1.3587 1.4959 0.6153 H 0.5927 2.7758 -0.2939 H 1.705 1.6611 0.5176 H 2.4458 -2.1991 -0.7807 H -1.9653 -3.3255 -0.7592 H -0.2987 0.7576 2.4732 H 1.36 3.5326 1.6793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.331 estimate D2E/DX2 ! ! R2 R(1,7) 1.2238 estimate D2E/DX2 ! ! R3 R(1,10) 1.2265 estimate D2E/DX2 ! ! R4 R(2,3) 1.331 estimate D2E/DX2 ! ! R5 R(2,8) 1.2261 estimate D2E/DX2 ! ! R6 R(3,4) 1.4399 estimate D2E/DX2 ! ! R7 R(3,9) 1.2234 estimate D2E/DX2 ! ! R8 R(4,5) 1.555 estimate D2E/DX2 ! ! R9 R(4,10) 1.3337 estimate D2E/DX2 ! ! R10 R(4,13) 1.0954 estimate D2E/DX2 ! ! R11 R(5,6) 1.5466 estimate D2E/DX2 ! ! R12 R(5,11) 1.4307 estimate D2E/DX2 ! ! R13 R(5,14) 1.0938 estimate D2E/DX2 ! ! R14 R(6,12) 1.4227 estimate D2E/DX2 ! ! R15 R(6,15) 1.0921 estimate D2E/DX2 ! ! R16 R(6,16) 1.0923 estimate D2E/DX2 ! ! R17 R(7,17) 0.8813 estimate D2E/DX2 ! ! R18 R(8,18) 0.8807 estimate D2E/DX2 ! ! R19 R(11,19) 0.9794 estimate D2E/DX2 ! ! R20 R(12,20) 0.9798 estimate D2E/DX2 ! ! A1 A(2,1,7) 126.9955 estimate D2E/DX2 ! ! A2 A(2,1,10) 110.3469 estimate D2E/DX2 ! ! A3 A(7,1,10) 122.6531 estimate D2E/DX2 ! ! A4 A(1,2,3) 106.1284 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.882 estimate D2E/DX2 ! ! A6 A(3,2,8) 126.9858 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.3271 estimate D2E/DX2 ! ! A8 A(2,3,9) 126.3515 estimate D2E/DX2 ! ! A9 A(4,3,9) 125.3164 estimate D2E/DX2 ! ! A10 A(3,4,5) 114.7494 estimate D2E/DX2 ! ! A11 A(3,4,10) 100.3408 estimate D2E/DX2 ! ! A12 A(3,4,13) 109.7139 estimate D2E/DX2 ! ! A13 A(5,4,10) 110.7417 estimate D2E/DX2 ! ! A14 A(5,4,13) 110.9374 estimate D2E/DX2 ! ! A15 A(10,4,13) 109.8578 estimate D2E/DX2 ! ! A16 A(4,5,6) 112.4737 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.9943 estimate D2E/DX2 ! ! A18 A(4,5,14) 108.8825 estimate D2E/DX2 ! ! A19 A(6,5,11) 109.4595 estimate D2E/DX2 ! ! A20 A(6,5,14) 108.3573 estimate D2E/DX2 ! ! A21 A(11,5,14) 107.5349 estimate D2E/DX2 ! ! A22 A(5,6,12) 110.9365 estimate D2E/DX2 ! ! A23 A(5,6,15) 110.4286 estimate D2E/DX2 ! ! A24 A(5,6,16) 110.6075 estimate D2E/DX2 ! ! A25 A(12,6,15) 108.191 estimate D2E/DX2 ! ! A26 A(12,6,16) 108.2019 estimate D2E/DX2 ! ! A27 A(15,6,16) 108.3851 estimate D2E/DX2 ! ! A28 A(1,7,17) 119.9165 estimate D2E/DX2 ! ! A29 A(2,8,18) 120.4491 estimate D2E/DX2 ! ! A30 A(1,10,4) 114.6569 estimate D2E/DX2 ! ! A31 A(5,11,19) 106.3288 estimate D2E/DX2 ! ! A32 A(6,12,20) 104.8943 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 178.654 estimate D2E/DX2 ! ! D2 D(7,1,2,8) -0.674 estimate D2E/DX2 ! ! D3 D(10,1,2,3) -0.5856 estimate D2E/DX2 ! ! D4 D(10,1,2,8) -179.9135 estimate D2E/DX2 ! ! D5 D(2,1,7,17) -177.7804 estimate D2E/DX2 ! ! D6 D(10,1,7,17) 1.3728 estimate D2E/DX2 ! ! D7 D(2,1,10,4) 3.5232 estimate D2E/DX2 ! ! D8 D(7,1,10,4) -175.7554 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -2.2265 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 178.5515 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 177.1005 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -2.1215 estimate D2E/DX2 ! ! D13 D(1,2,8,18) 179.4123 estimate D2E/DX2 ! ! D14 D(3,2,8,18) 0.2205 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -114.7981 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 3.9219 estimate D2E/DX2 ! ! D17 D(2,3,4,13) 119.5276 estimate D2E/DX2 ! ! D18 D(9,3,4,5) 64.434 estimate D2E/DX2 ! ! D19 D(9,3,4,10) -176.8459 estimate D2E/DX2 ! ! D20 D(9,3,4,13) -61.2402 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 177.0379 estimate D2E/DX2 ! ! D22 D(3,4,5,11) 54.7508 estimate D2E/DX2 ! ! D23 D(3,4,5,14) -62.8494 estimate D2E/DX2 ! ! D24 D(10,4,5,6) 64.3361 estimate D2E/DX2 ! ! D25 D(10,4,5,11) -57.951 estimate D2E/DX2 ! ! D26 D(10,4,5,14) -175.5512 estimate D2E/DX2 ! ! D27 D(13,4,5,6) -57.9267 estimate D2E/DX2 ! ! D28 D(13,4,5,11) 179.7862 estimate D2E/DX2 ! ! D29 D(13,4,5,14) 62.1861 estimate D2E/DX2 ! ! D30 D(3,4,10,1) -4.546 estimate D2E/DX2 ! ! D31 D(5,4,10,1) 117.0654 estimate D2E/DX2 ! ! D32 D(13,4,10,1) -120.0434 estimate D2E/DX2 ! ! D33 D(4,5,6,12) 178.9192 estimate D2E/DX2 ! ! D34 D(4,5,6,15) 58.9727 estimate D2E/DX2 ! ! D35 D(4,5,6,16) -61.003 estimate D2E/DX2 ! ! D36 D(11,5,6,12) -58.4919 estimate D2E/DX2 ! ! D37 D(11,5,6,15) -178.4384 estimate D2E/DX2 ! ! D38 D(11,5,6,16) 61.5859 estimate D2E/DX2 ! ! D39 D(14,5,6,12) 58.5032 estimate D2E/DX2 ! ! D40 D(14,5,6,15) -61.4432 estimate D2E/DX2 ! ! D41 D(14,5,6,16) 178.581 estimate D2E/DX2 ! ! D42 D(4,5,11,19) -177.9597 estimate D2E/DX2 ! ! D43 D(6,5,11,19) 57.9859 estimate D2E/DX2 ! ! D44 D(14,5,11,19) -59.5264 estimate D2E/DX2 ! ! D45 D(5,6,12,20) 178.6632 estimate D2E/DX2 ! ! D46 D(15,6,12,20) -60.065 estimate D2E/DX2 ! ! D47 D(16,6,12,20) 57.1631 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 109 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330984 0.000000 3 C 2.127735 1.330983 0.000000 4 C 2.155894 2.247218 1.439877 0.000000 5 C 3.251714 3.374086 2.523110 1.555022 0.000000 6 C 4.096485 4.595552 3.878437 2.578539 1.546632 7 O 1.223803 2.286822 3.320941 3.315285 4.275303 8 O 2.287758 1.226134 2.288790 3.443688 4.476895 9 O 3.318065 2.280058 1.223427 2.367854 3.098977 10 O 1.226459 2.100215 2.131086 1.333734 2.380329 11 O 3.282846 3.375113 2.914605 2.446717 1.430702 12 O 5.299285 5.716123 4.967889 3.829906 2.447216 13 H 2.893249 2.984529 2.082588 1.095382 2.198938 14 H 4.086642 3.911662 2.802675 2.171480 1.093777 15 H 4.557097 5.026478 4.183836 2.820978 2.182657 16 H 3.805059 4.593136 4.169413 2.839685 2.185015 17 H 1.830344 3.067390 3.946619 3.644735 4.477612 18 H 3.071429 1.836741 2.491813 3.839844 4.797198 19 H 4.245614 4.338560 3.805287 3.281972 1.947804 20 H 5.881899 6.442550 5.746114 4.496811 3.267841 6 7 8 9 10 6 C 0.000000 7 O 4.908198 0.000000 8 O 5.769737 2.803324 0.000000 9 O 4.544076 4.475396 2.794060 0.000000 10 O 2.985164 2.149784 3.279702 3.321042 0.000000 11 O 2.431729 4.107835 4.271427 3.512872 2.813666 12 O 1.422743 6.059362 6.817802 5.468695 4.286185 13 H 2.824208 3.990858 4.130623 2.720798 1.992796 14 H 2.157308 5.197258 4.911908 2.930806 3.297195 15 H 1.092138 5.417383 6.234627 4.757589 3.357222 16 H 1.092267 4.382352 5.762127 5.052485 2.726393 17 H 4.834184 0.881288 3.679330 5.147034 2.340650 18 H 6.198523 3.679687 0.880731 2.585597 3.933927 19 H 2.547727 5.012923 5.187371 4.245868 3.711843 20 H 1.923764 6.543727 7.580962 6.313780 4.808097 11 12 13 14 15 11 O 0.000000 12 O 2.849755 0.000000 13 H 3.396696 4.136015 0.000000 14 H 2.046021 2.675749 2.534092 0.000000 15 H 3.377691 2.046248 2.625883 2.504546 0.000000 16 H 2.710990 2.046482 3.179026 3.069706 1.771525 17 H 4.347130 5.966120 4.247444 5.484165 5.331096 18 H 4.608606 7.184137 4.463373 5.050061 6.632174 19 H 0.979362 2.432594 4.118157 2.262848 3.539007 20 H 3.719421 0.979817 4.679538 3.559715 2.248336 16 17 18 19 20 16 H 0.000000 17 H 4.139506 0.000000 18 H 6.321985 4.552696 0.000000 19 H 2.942023 5.182878 5.467876 0.000000 20 H 2.229593 6.331109 8.002340 3.328992 0.000000 Framework group C1[X(C6H8O6)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383094 1.045281 -0.123236 2 6 0 1.887676 -0.169320 0.080869 3 6 0 0.972646 -1.028890 -0.361141 4 6 0 -0.171368 -0.280041 -0.812475 5 6 0 -1.468312 -0.511773 0.013559 6 6 0 -2.642664 0.371124 -0.469622 7 8 0 1.900730 2.115887 0.165816 8 8 0 2.971177 -0.440604 0.586671 9 8 0 1.069082 -2.248455 -0.372745 10 8 0 0.277381 0.965091 -0.647802 11 8 0 -1.218263 -0.256006 1.398827 12 8 0 -3.817486 0.115336 0.291012 13 1 0 -0.344662 -0.475460 -1.876262 14 1 0 -1.764718 -1.560487 -0.079659 15 1 0 -2.865282 0.168277 -1.519412 16 1 0 -2.394516 1.430007 -0.368448 17 1 0 1.468139 2.868504 0.013829 18 1 0 3.218692 -1.279698 0.688384 19 1 0 -2.054975 -0.448887 1.869848 20 1 0 -4.490082 0.729465 -0.070237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7489646 0.6426470 0.5401780 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 782.1126183408 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -684.620325107 A.U. after 16 cycles Convg = 0.5709D-08 -V/T = 2.0052 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21727 -19.20432 -19.16001 -19.14926 -19.14678 Alpha occ. eigenvalues -- -19.07765 -10.30666 -10.25207 -10.24865 -10.24108 Alpha occ. eigenvalues -- -10.21098 -10.19429 -1.21286 -1.13960 -1.10241 Alpha occ. eigenvalues -- -1.03658 -1.01210 -0.98702 -0.81064 -0.80126 Alpha occ. eigenvalues -- -0.73562 -0.69405 -0.65216 -0.62670 -0.57554 Alpha occ. eigenvalues -- -0.55464 -0.54383 -0.52328 -0.50610 -0.47393 Alpha occ. eigenvalues -- -0.45269 -0.44256 -0.43234 -0.42308 -0.41313 Alpha occ. eigenvalues -- -0.40946 -0.36967 -0.36456 -0.35299 -0.34571 Alpha occ. eigenvalues -- -0.33638 -0.31273 -0.28136 -0.27048 -0.21375 Alpha occ. eigenvalues -- -0.17213 Alpha virt. eigenvalues -- 0.00312 0.05223 0.07124 0.08954 0.11785 Alpha virt. eigenvalues -- 0.12207 0.14035 0.15310 0.16209 0.16758 Alpha virt. eigenvalues -- 0.17139 0.19400 0.22063 0.25740 0.26721 Alpha virt. eigenvalues -- 0.27290 0.31536 0.33932 0.41836 0.42367 Alpha virt. eigenvalues -- 0.43320 0.49343 0.50426 0.53593 0.54695 Alpha virt. eigenvalues -- 0.56706 0.58991 0.59133 0.59627 0.62930 Alpha virt. eigenvalues -- 0.64532 0.64908 0.66057 0.68534 0.70792 Alpha virt. eigenvalues -- 0.72412 0.73561 0.76026 0.77606 0.77881 Alpha virt. eigenvalues -- 0.80772 0.82273 0.82851 0.83950 0.86134 Alpha virt. eigenvalues -- 0.88017 0.89584 0.90997 0.91444 0.94495 Alpha virt. eigenvalues -- 0.95657 0.97382 0.97939 0.98380 1.00139 Alpha virt. eigenvalues -- 1.02039 1.03031 1.04065 1.07228 1.09735 Alpha virt. eigenvalues -- 1.10992 1.14627 1.16424 1.19856 1.21209 Alpha virt. eigenvalues -- 1.23204 1.25687 1.28492 1.31623 1.34375 Alpha virt. eigenvalues -- 1.37470 1.39166 1.40592 1.43712 1.47060 Alpha virt. eigenvalues -- 1.48451 1.50540 1.58512 1.59936 1.63731 Alpha virt. eigenvalues -- 1.66686 1.68781 1.69949 1.70917 1.71930 Alpha virt. eigenvalues -- 1.72709 1.73777 1.75078 1.76934 1.79982 Alpha virt. eigenvalues -- 1.84666 1.85766 1.89122 1.91806 1.92515 Alpha virt. eigenvalues -- 1.95013 1.96680 2.00887 2.01580 2.03424 Alpha virt. eigenvalues -- 2.06974 2.08944 2.11400 2.14563 2.16826 Alpha virt. eigenvalues -- 2.20975 2.22877 2.25158 2.29070 2.30662 Alpha virt. eigenvalues -- 2.35402 2.36654 2.38296 2.40349 2.43258 Alpha virt. eigenvalues -- 2.44502 2.46261 2.50594 2.54055 2.56430 Alpha virt. eigenvalues -- 2.59519 2.67432 2.72323 2.73704 2.74291 Alpha virt. eigenvalues -- 2.77999 2.82101 2.86725 2.90892 2.91860 Alpha virt. eigenvalues -- 2.92760 2.95677 2.98273 3.05516 3.16810 Alpha virt. eigenvalues -- 3.22815 3.48495 3.51386 3.73557 3.83065 Alpha virt. eigenvalues -- 3.92138 4.14330 4.26129 4.28817 4.35919 Alpha virt. eigenvalues -- 4.43635 4.63367 4.66527 4.89698 5.06419 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.500923 2 C 0.181194 3 C 0.378884 4 C -0.009439 5 C 0.128246 6 C -0.041901 7 O -0.515453 8 O -0.589932 9 O -0.588255 10 O -0.400202 11 O -0.643018 12 O -0.632946 13 H 0.175086 14 H 0.158863 15 H 0.120376 16 H 0.132615 17 H 0.419836 18 H 0.410481 19 H 0.413816 20 H 0.400828 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.500923 2 C 0.181194 3 C 0.378884 4 C 0.165647 5 C 0.287108 6 C 0.211091 7 O -0.095618 8 O -0.179451 9 O -0.588255 10 O -0.400202 11 O -0.229203 12 O -0.232118 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2078.3795 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7151 Y= 4.9028 Z= -1.6405 Tot= 5.8395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.167518825 RMS 0.036996249 Step number 1 out of a maximum of 109 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 0.01286 0.01391 0.02055 Eigenvalues --- 0.02297 0.03109 0.03299 0.03480 0.03992 Eigenvalues --- 0.04023 0.04138 0.04638 0.04707 0.04922 Eigenvalues --- 0.05621 0.06742 0.07333 0.09152 0.11577 Eigenvalues --- 0.13852 0.15289 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16864 0.19913 0.21004 0.22037 Eigenvalues --- 0.24979 0.24995 0.24998 0.24998 0.27229 Eigenvalues --- 0.27939 0.34198 0.34380 0.34552 0.34567 Eigenvalues --- 0.37251 0.40889 0.42050 0.51072 0.51420 Eigenvalues --- 0.51509 0.56433 0.58912 0.76536 0.76720 Eigenvalues --- 0.86871 0.92716 0.93718 0.938811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=9.762D-01 exceeds max=3.000D-01 adjusted using Lamda=-5.118D-01. Angle between NR and scaled steps= 51.09 degrees. Angle between quadratic step and forces= 11.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04814472 RMS(Int)= 0.00053993 Iteration 2 RMS(Cart)= 0.00093780 RMS(Int)= 0.00009059 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00009059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51520 0.06667 0.00000 0.06398 0.06388 2.57907 R2 2.31265 0.13730 0.00000 0.09476 0.09476 2.40741 R3 2.31767 0.15249 0.00000 0.11020 0.11034 2.42802 R4 2.51519 0.10423 0.00000 0.09114 0.09093 2.60612 R5 2.31706 0.16752 0.00000 0.11641 0.11641 2.43347 R6 2.72097 0.08118 0.00000 0.08278 0.08276 2.80373 R7 2.31194 0.04129 0.00000 0.02846 0.02846 2.34040 R8 2.93857 -0.01576 0.00000 -0.02010 -0.02010 2.91847 R9 2.52039 0.09404 0.00000 0.08618 0.08639 2.60678 R10 2.06997 0.00125 0.00000 0.00146 0.00146 2.07143 R11 2.92271 -0.01423 0.00000 -0.01799 -0.01799 2.90472 R12 2.70364 -0.00701 0.00000 -0.00761 -0.00761 2.69602 R13 2.06694 0.00367 0.00000 0.00429 0.00429 2.07123 R14 2.68859 0.00705 0.00000 0.00756 0.00756 2.69616 R15 2.06384 0.00675 0.00000 0.00788 0.00788 2.07172 R16 2.06409 0.00495 0.00000 0.00577 0.00577 2.06986 R17 1.66539 0.11613 0.00000 0.09093 0.09093 1.75632 R18 1.66434 0.11364 0.00000 0.08885 0.08885 1.75319 R19 1.85073 -0.00843 0.00000 -0.00821 -0.00821 1.84252 R20 1.85158 -0.01093 0.00000 -0.01065 -0.01065 1.84093 A1 2.21649 0.00545 0.00000 0.00268 0.00267 2.21916 A2 1.92592 0.01269 0.00000 0.02563 0.02565 1.95157 A3 2.14070 -0.01814 0.00000 -0.02831 -0.02832 2.11238 A4 1.85229 0.00020 0.00000 -0.00142 -0.00173 1.85056 A5 2.21451 0.00339 0.00000 0.00530 0.00546 2.21997 A6 2.21632 -0.00361 0.00000 -0.00390 -0.00374 2.21258 A7 1.89067 0.00260 0.00000 -0.00962 -0.00986 1.88081 A8 2.20525 -0.00087 0.00000 0.00539 0.00551 2.21075 A9 2.18718 -0.00171 0.00000 0.00425 0.00437 2.19155 A10 2.00275 -0.01202 0.00000 -0.01389 -0.01390 1.98886 A11 1.75128 0.02399 0.00000 0.03004 0.03014 1.78141 A12 1.91487 0.00083 0.00000 0.00214 0.00202 1.91689 A13 1.93281 -0.00837 0.00000 -0.00944 -0.00944 1.92337 A14 1.93622 0.00116 0.00000 -0.00205 -0.00209 1.93413 A15 1.91738 -0.00388 0.00000 -0.00423 -0.00437 1.91301 A16 1.96304 0.00250 0.00000 0.00298 0.00298 1.96602 A17 1.91976 -0.00681 0.00000 -0.01032 -0.01032 1.90945 A18 1.90036 -0.00227 0.00000 -0.00398 -0.00397 1.89638 A19 1.91043 0.00226 0.00000 0.00337 0.00337 1.91380 A20 1.89119 -0.00051 0.00000 -0.00014 -0.00016 1.89104 A21 1.87684 0.00506 0.00000 0.00852 0.00850 1.88533 A22 1.93621 -0.02198 0.00000 -0.03011 -0.03012 1.90609 A23 1.92734 0.00122 0.00000 0.00066 0.00073 1.92807 A24 1.93047 -0.00117 0.00000 -0.00316 -0.00310 1.92736 A25 1.88829 0.01150 0.00000 0.01675 0.01665 1.90494 A26 1.88848 0.01195 0.00000 0.01722 0.01706 1.90554 A27 1.89168 -0.00061 0.00000 0.00000 -0.00012 1.89155 A28 2.09294 -0.01486 0.00000 -0.02213 -0.02213 2.07081 A29 2.10223 -0.02843 0.00000 -0.04232 -0.04232 2.05991 A30 2.00114 -0.03911 0.00000 -0.04416 -0.04373 1.95741 A31 1.85579 -0.00331 0.00000 -0.00493 -0.00493 1.85086 A32 1.83075 0.00868 0.00000 0.01293 0.01293 1.84368 D1 3.11810 -0.00106 0.00000 -0.00092 -0.00088 3.11722 D2 -0.01176 0.00012 0.00000 0.00034 0.00036 -0.01140 D3 -0.01022 -0.00077 0.00000 -0.00107 -0.00102 -0.01124 D4 -3.14008 0.00042 0.00000 0.00018 0.00022 -3.13986 D5 -3.10285 0.00017 0.00000 -0.00006 -0.00004 -3.10290 D6 0.02396 0.00009 0.00000 0.00053 0.00051 0.02447 D7 0.06149 -0.00344 0.00000 -0.00413 -0.00411 0.05738 D8 -3.06751 -0.00336 0.00000 -0.00453 -0.00449 -3.07200 D9 -0.03886 0.00294 0.00000 0.00408 0.00410 -0.03476 D10 3.11631 0.00228 0.00000 0.00265 0.00264 3.11895 D11 3.09099 0.00182 0.00000 0.00290 0.00294 3.09393 D12 -0.03703 0.00116 0.00000 0.00148 0.00148 -0.03554 D13 3.13134 -0.00098 0.00000 -0.00126 -0.00125 3.13009 D14 0.00385 0.00041 0.00000 0.00022 0.00021 0.00406 D15 -2.00360 -0.00221 0.00000 -0.00534 -0.00532 -2.00893 D16 0.06845 -0.00273 0.00000 -0.00422 -0.00437 0.06408 D17 2.08615 0.00483 0.00000 0.00638 0.00642 2.09257 D18 1.12459 -0.00155 0.00000 -0.00392 -0.00387 1.12071 D19 -3.08654 -0.00208 0.00000 -0.00280 -0.00292 -3.08946 D20 -1.06884 0.00549 0.00000 0.00780 0.00787 -1.06097 D21 3.08989 0.00888 0.00000 0.01196 0.01199 3.10188 D22 0.95558 0.00915 0.00000 0.01299 0.01303 0.96861 D23 -1.09693 0.00829 0.00000 0.01097 0.01099 -1.08594 D24 1.12288 -0.00847 0.00000 -0.01116 -0.01120 1.11168 D25 -1.01144 -0.00821 0.00000 -0.01013 -0.01016 -1.02159 D26 -3.06395 -0.00906 0.00000 -0.01215 -0.01220 -3.07614 D27 -1.01101 0.00146 0.00000 0.00217 0.00218 -1.00883 D28 3.13786 0.00173 0.00000 0.00320 0.00322 3.14108 D29 1.08535 0.00087 0.00000 0.00119 0.00118 1.08654 D30 -0.07934 0.00485 0.00000 0.00601 0.00600 -0.07334 D31 2.04318 0.00053 0.00000 0.00241 0.00234 2.04552 D32 -2.09515 -0.00632 0.00000 -0.00946 -0.00949 -2.10464 D33 3.12273 0.00171 0.00000 0.00269 0.00268 3.12541 D34 1.02927 0.00079 0.00000 0.00086 0.00084 1.03011 D35 -1.06470 0.00152 0.00000 0.00247 0.00252 -1.06218 D36 -1.02088 -0.00368 0.00000 -0.00606 -0.00608 -1.02696 D37 -3.11434 -0.00459 0.00000 -0.00789 -0.00792 -3.12226 D38 1.07488 -0.00387 0.00000 -0.00628 -0.00624 1.06864 D39 1.02107 0.00333 0.00000 0.00591 0.00589 1.02696 D40 -1.07239 0.00241 0.00000 0.00408 0.00405 -1.06834 D41 3.11683 0.00314 0.00000 0.00569 0.00573 3.12256 D42 -3.10598 0.00020 0.00000 -0.00039 -0.00038 -3.10636 D43 1.01205 0.00010 0.00000 0.00051 0.00053 1.01258 D44 -1.03893 -0.00336 0.00000 -0.00593 -0.00597 -1.04490 D45 3.11826 -0.00134 0.00000 -0.00232 -0.00233 3.11593 D46 -1.04833 -0.00594 0.00000 -0.00924 -0.00945 -1.05778 D47 0.99768 0.00597 0.00000 0.00907 0.00928 1.00697 Item Value Threshold Converged? Maximum Force 0.167519 0.002500 NO RMS Force 0.036996 0.001667 NO Maximum Displacement 0.186948 0.010000 NO RMS Displacement 0.047840 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364786 0.000000 3 C 2.191801 1.379101 0.000000 4 C 2.211400 2.313359 1.483672 0.000000 5 C 3.292451 3.420192 2.539085 1.544387 0.000000 6 C 4.138324 4.643805 3.898019 2.564334 1.537113 7 O 1.273946 2.363363 3.435668 3.415640 4.361488 8 O 2.376091 1.287738 2.384620 3.570097 4.581939 9 O 3.397158 2.340016 1.238488 2.423368 3.128033 10 O 1.284850 2.194732 2.227088 1.379449 2.399858 11 O 3.287916 3.386238 2.906936 2.425797 1.426674 12 O 5.322373 5.735732 4.955641 3.801726 2.416929 13 H 2.951885 3.052775 2.122784 1.096154 2.188599 14 H 4.126247 3.949777 2.800175 2.160864 1.096047 15 H 4.609471 5.084719 4.209418 2.811632 2.177906 16 H 3.838624 4.639427 4.195488 2.825017 2.176652 17 H 1.903170 3.176836 4.079852 3.743511 4.560766 18 H 3.182614 1.908304 2.565166 3.956194 4.888735 19 H 4.245843 4.342490 3.789493 3.257129 1.937796 20 H 5.925597 6.482397 5.753570 4.485931 3.244669 6 7 8 9 10 6 C 0.000000 7 O 4.990967 0.000000 8 O 5.877327 2.912616 0.000000 9 O 4.569164 4.605531 2.890027 0.000000 10 O 2.980948 2.227405 3.433749 3.429452 0.000000 11 O 2.423459 4.158830 4.341150 3.524553 2.809177 12 O 1.426746 6.124899 6.890026 5.454023 4.274178 13 H 2.809401 4.093503 4.258801 2.774784 2.029597 14 H 2.150519 5.284495 5.004231 2.937087 3.325740 15 H 1.096305 5.510567 6.352393 4.786368 3.360895 16 H 1.095321 4.452340 5.869977 5.086151 2.699111 17 H 4.904491 0.929406 3.834360 5.297399 2.399017 18 H 6.294037 3.830886 0.927747 2.644727 4.098266 19 H 2.536636 5.054404 5.243834 4.244009 3.700330 20 H 1.932307 6.627543 7.673394 6.314323 4.809213 11 12 13 14 15 11 O 0.000000 12 O 2.815887 0.000000 13 H 3.378769 4.115212 0.000000 14 H 2.050429 2.641412 2.521235 0.000000 15 H 3.373576 2.064812 2.611801 2.498147 0.000000 16 H 2.699554 2.064492 3.164184 3.065764 1.777303 17 H 4.402666 6.024392 4.345092 5.571599 5.409026 18 H 4.674906 7.238144 4.578583 5.119210 6.734104 19 H 0.975017 2.391144 4.096557 2.264103 3.533552 20 H 3.684736 0.974181 4.678917 3.527361 2.279631 16 17 18 19 20 16 H 0.000000 17 H 4.192130 0.000000 18 H 6.426988 4.747240 0.000000 19 H 2.928362 5.226326 5.517352 0.000000 20 H 2.260959 6.403325 8.076569 3.277892 0.000000 Framework group C1[X(C6H8O6)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403780 1.060368 -0.127718 2 6 0 1.911644 -0.189055 0.081229 3 6 0 0.951523 -1.070622 -0.369242 4 6 0 -0.213028 -0.275026 -0.829817 5 6 0 -1.493726 -0.497617 0.004086 6 6 0 -2.664661 0.381575 -0.463513 7 8 0 1.951121 2.172433 0.166678 8 8 0 3.048466 -0.489513 0.606233 9 8 0 1.029092 -2.306633 -0.379898 10 8 0 0.240139 1.018129 -0.670853 11 8 0 -1.215847 -0.235334 1.378637 12 8 0 -3.810866 0.102600 0.338976 13 1 0 -0.400690 -0.471098 -1.891839 14 1 0 -1.793170 -1.548034 -0.086893 15 1 0 -2.902555 0.176435 -1.513851 16 1 0 -2.408224 1.442188 -0.368289 17 1 0 1.483111 2.957668 -0.001156 18 1 0 3.263198 -1.387543 0.696497 19 1 0 -2.042584 -0.421163 1.860955 20 1 0 -4.509119 0.700356 0.016240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6715683 0.6317406 0.5260489 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 768.3911260027 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -684.696355006 A.U. after 13 cycles Convg = 0.7541D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.066750846 RMS 0.016012537 Step number 2 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.85D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.01286 0.01391 0.02050 Eigenvalues --- 0.02292 0.03108 0.03302 0.03469 0.03992 Eigenvalues --- 0.04023 0.04146 0.04724 0.04748 0.05105 Eigenvalues --- 0.05682 0.06713 0.07329 0.09047 0.11362 Eigenvalues --- 0.13724 0.15579 0.15629 0.16000 0.16000 Eigenvalues --- 0.16009 0.16870 0.19874 0.21001 0.22012 Eigenvalues --- 0.24957 0.24994 0.24996 0.25070 0.27217 Eigenvalues --- 0.27948 0.34198 0.34377 0.34554 0.34568 Eigenvalues --- 0.37635 0.40881 0.42057 0.51074 0.51459 Eigenvalues --- 0.51555 0.56262 0.61228 0.76622 0.77910 Eigenvalues --- 0.82581 0.90882 0.93365 0.963341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.76444 -0.76444 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.07616445 RMS(Int)= 0.00353130 Iteration 2 RMS(Cart)= 0.00455930 RMS(Int)= 0.00027289 Iteration 3 RMS(Cart)= 0.00002002 RMS(Int)= 0.00027256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57907 0.01445 0.03377 -0.02819 0.00542 2.58449 R2 2.40741 0.05514 0.05009 -0.00175 0.04834 2.45575 R3 2.42802 0.06675 0.05833 0.00523 0.06380 2.49182 R4 2.60612 0.04520 0.04807 0.00349 0.05119 2.65731 R5 2.43347 0.06649 0.06154 -0.00321 0.05833 2.49180 R6 2.80373 0.03667 0.04375 0.00931 0.05301 2.85675 R7 2.34040 0.00325 0.01505 -0.01785 -0.00280 2.33760 R8 2.91847 -0.01098 -0.01062 -0.01943 -0.03006 2.88841 R9 2.60678 0.04907 0.04567 0.02177 0.06779 2.67457 R10 2.07143 -0.00016 0.00077 -0.00245 -0.00168 2.06975 R11 2.90472 -0.00868 -0.00951 -0.01170 -0.02121 2.88351 R12 2.69602 -0.00455 -0.00402 -0.00482 -0.00885 2.68717 R13 2.07123 0.00268 0.00227 0.00404 0.00631 2.07754 R14 2.69616 0.00307 0.00400 0.00037 0.00436 2.70052 R15 2.07172 0.00384 0.00416 0.00354 0.00770 2.07942 R16 2.06986 0.00256 0.00305 0.00170 0.00476 2.07461 R17 1.75632 0.04408 0.04807 -0.00619 0.04188 1.79820 R18 1.75319 0.04416 0.04697 -0.00440 0.04256 1.79575 R19 1.84252 -0.00419 -0.00434 -0.00161 -0.00595 1.83657 R20 1.84093 -0.00565 -0.00563 -0.00262 -0.00825 1.83269 A1 2.21916 0.00313 0.00141 0.00660 0.00796 2.22712 A2 1.95157 0.01175 0.01356 0.02621 0.03972 1.99129 A3 2.11238 -0.01487 -0.01497 -0.03260 -0.04762 2.06476 A4 1.85056 0.00358 -0.00092 0.01130 0.00982 1.86038 A5 2.21997 -0.00056 0.00289 -0.00686 -0.00369 2.21628 A6 2.21258 -0.00302 -0.00198 -0.00444 -0.00613 2.20645 A7 1.88081 -0.00301 -0.00521 -0.02200 -0.02771 1.85310 A8 2.21075 0.00317 0.00291 0.01832 0.02144 2.23219 A9 2.19155 -0.00016 0.00231 0.00382 0.00634 2.19790 A10 1.98886 -0.00627 -0.00735 -0.00349 -0.01123 1.97763 A11 1.78141 0.01178 0.01593 0.02303 0.03913 1.82055 A12 1.91689 0.00103 0.00107 0.00647 0.00749 1.92438 A13 1.92337 -0.00298 -0.00499 0.00926 0.00413 1.92750 A14 1.93413 -0.00013 -0.00111 -0.01569 -0.01690 1.91724 A15 1.91301 -0.00268 -0.00231 -0.01736 -0.01998 1.89303 A16 1.96602 0.00236 0.00158 -0.00162 -0.00008 1.96594 A17 1.90945 -0.00479 -0.00545 -0.01722 -0.02260 1.88685 A18 1.89638 -0.00242 -0.00210 -0.02549 -0.02745 1.86893 A19 1.91380 0.00122 0.00178 0.00367 0.00523 1.91903 A20 1.89104 -0.00041 -0.00008 0.00207 0.00159 1.89262 A21 1.88533 0.00419 0.00449 0.04062 0.04485 1.93018 A22 1.90609 -0.01546 -0.01592 -0.03548 -0.05149 1.85460 A23 1.92807 0.00114 0.00039 -0.00094 -0.00018 1.92789 A24 1.92736 -0.00101 -0.00164 -0.01480 -0.01632 1.91105 A25 1.90494 0.00786 0.00880 0.02486 0.03325 1.93819 A26 1.90554 0.00820 0.00902 0.02062 0.02863 1.93417 A27 1.89155 -0.00033 -0.00006 0.00693 0.00627 1.89782 A28 2.07081 -0.01963 -0.01170 -0.10150 -0.11320 1.95761 A29 2.05991 -0.03068 -0.02237 -0.14177 -0.16414 1.89577 A30 1.95741 -0.02393 -0.02312 -0.03766 -0.06005 1.89736 A31 1.85086 -0.00189 -0.00261 -0.00366 -0.00627 1.84458 A32 1.84368 0.00706 0.00683 0.02572 0.03255 1.87622 D1 3.11722 -0.00024 -0.00046 0.00485 0.00468 3.12190 D2 -0.01140 0.00013 0.00019 0.00487 0.00527 -0.00613 D3 -0.01124 -0.00053 -0.00054 -0.01270 -0.01344 -0.02468 D4 -3.13986 -0.00016 0.00012 -0.01269 -0.01285 3.13047 D5 -3.10290 -0.00011 -0.00002 -0.00719 -0.00704 -3.10993 D6 0.02447 0.00039 0.00027 0.01226 0.01236 0.03683 D7 0.05738 -0.00156 -0.00217 0.00125 -0.00070 0.05669 D8 -3.07200 -0.00196 -0.00237 -0.01538 -0.01740 -3.08939 D9 -0.03476 0.00148 0.00217 0.01724 0.01926 -0.01550 D10 3.11895 0.00085 0.00139 0.00512 0.00635 3.12530 D11 3.09393 0.00114 0.00156 0.01720 0.01870 3.11263 D12 -0.03554 0.00051 0.00078 0.00508 0.00579 -0.02975 D13 3.13009 -0.00045 -0.00066 -0.00405 -0.00466 3.12542 D14 0.00406 -0.00006 0.00011 -0.00414 -0.00408 -0.00002 D15 -2.00893 -0.00228 -0.00281 -0.03914 -0.04192 -2.05085 D16 0.06408 -0.00155 -0.00231 -0.01538 -0.01787 0.04621 D17 2.09257 0.00179 0.00339 -0.02082 -0.01715 2.07542 D18 1.12071 -0.00163 -0.00205 -0.02706 -0.02920 1.09151 D19 -3.08946 -0.00090 -0.00154 -0.00330 -0.00516 -3.09462 D20 -1.06097 0.00245 0.00416 -0.00875 -0.00444 -1.06541 D21 3.10188 0.00469 0.00634 0.09846 0.10474 -3.07656 D22 0.96861 0.00496 0.00689 0.10719 0.11405 1.08266 D23 -1.08594 0.00403 0.00581 0.08277 0.08847 -0.99747 D24 1.11168 -0.00431 -0.00592 0.06580 0.05988 1.17156 D25 -1.02159 -0.00404 -0.00537 0.07452 0.06919 -0.95240 D26 -3.07614 -0.00497 -0.00645 0.05011 0.04361 -3.03253 D27 -1.00883 0.00115 0.00115 0.09187 0.09310 -0.91573 D28 3.14108 0.00142 0.00170 0.10060 0.10241 -3.03969 D29 1.08654 0.00049 0.00063 0.07618 0.07683 1.16337 D30 -0.07334 0.00241 0.00317 0.00907 0.01223 -0.06111 D31 2.04552 0.00030 0.00124 0.02232 0.02378 2.06930 D32 -2.10464 -0.00358 -0.00502 -0.00270 -0.00740 -2.11204 D33 3.12541 0.00098 0.00142 0.01710 0.01837 -3.13940 D34 1.03011 0.00036 0.00044 0.00946 0.00983 1.03993 D35 -1.06218 0.00069 0.00133 0.01096 0.01258 -1.04961 D36 -1.02696 -0.00268 -0.00321 -0.00343 -0.00684 -1.03379 D37 -3.12226 -0.00329 -0.00419 -0.01107 -0.01538 -3.13764 D38 1.06864 -0.00296 -0.00330 -0.00957 -0.01263 1.05600 D39 1.02696 0.00280 0.00311 0.04862 0.05157 1.07853 D40 -1.06834 0.00219 0.00214 0.04098 0.04302 -1.02532 D41 3.12256 0.00251 0.00303 0.04248 0.04577 -3.11486 D42 -3.10636 0.00019 -0.00020 -0.05581 -0.05577 3.12106 D43 1.01258 -0.00037 0.00028 -0.04472 -0.04417 0.96840 D44 -1.04490 -0.00297 -0.00315 -0.07265 -0.07631 -1.12121 D45 3.11593 -0.00128 -0.00123 -0.03107 -0.03232 3.08362 D46 -1.05778 -0.00453 -0.00499 -0.03870 -0.04461 -1.10239 D47 1.00697 0.00441 0.00491 -0.00386 0.00197 1.00894 Item Value Threshold Converged? Maximum Force 0.066751 0.002500 NO RMS Force 0.016013 0.001667 NO Maximum Displacement 0.303806 0.010000 NO RMS Displacement 0.075794 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367655 0.000000 3 C 2.224000 1.406190 0.000000 4 C 2.222433 2.333887 1.511725 0.000000 5 C 3.308815 3.440466 2.539729 1.528481 0.000000 6 C 4.203869 4.685859 3.896025 2.541687 1.525889 7 O 1.299528 2.393389 3.495023 3.446122 4.404323 8 O 2.403951 1.318605 2.432649 3.623063 4.639783 9 O 3.430048 2.375789 1.237006 2.451557 3.123513 10 O 1.318612 2.254232 2.312160 1.415321 2.418712 11 O 3.254958 3.408675 2.931239 2.389440 1.421991 12 O 5.342753 5.729002 4.903426 3.750339 2.364677 13 H 2.958215 3.071189 2.152103 1.095266 2.161652 14 H 4.102744 3.910576 2.729401 2.128874 1.099386 15 H 4.684387 5.112858 4.186217 2.797293 2.170950 16 H 3.918261 4.700123 4.210446 2.785822 2.156774 17 H 1.878094 3.174065 4.076073 3.678079 4.505366 18 H 3.154170 1.855228 2.467701 3.885900 4.817336 19 H 4.208257 4.362008 3.809691 3.220097 1.927152 20 H 5.997283 6.516303 5.736143 4.471327 3.212500 6 7 8 9 10 6 C 0.000000 7 O 5.096973 0.000000 8 O 5.956996 2.953992 0.000000 9 O 4.533091 4.667736 2.950214 0.000000 10 O 3.017054 2.247752 3.518483 3.510420 0.000000 11 O 2.414793 4.141026 4.420778 3.580824 2.753525 12 O 1.429055 6.191313 6.918894 5.364632 4.274063 13 H 2.732365 4.112676 4.307963 2.812538 2.045624 14 H 2.144342 5.293408 4.993607 2.851240 3.337078 15 H 1.100382 5.632109 6.407908 4.710490 3.425942 16 H 1.097837 4.576609 5.976662 5.072275 2.706670 17 H 4.914739 0.951566 3.880796 5.298380 2.301050 18 H 6.234914 3.865513 0.950271 2.555055 4.098804 19 H 2.505174 5.026193 5.322456 4.300126 3.636289 20 H 1.953520 6.749938 7.740624 6.247491 4.851724 11 12 13 14 15 11 O 0.000000 12 O 2.758040 0.000000 13 H 3.338405 4.041193 0.000000 14 H 2.080946 2.605261 2.500163 0.000000 15 H 3.368269 2.093483 2.536109 2.476827 0.000000 16 H 2.673572 2.088705 3.051330 3.055201 1.786674 17 H 4.282764 6.006801 4.263034 5.497119 5.445471 18 H 4.669444 7.126324 4.504416 4.962422 6.633828 19 H 0.971870 2.303504 4.054450 2.321295 3.514478 20 H 3.622481 0.969816 4.639737 3.502363 2.351505 16 17 18 19 20 16 H 0.000000 17 H 4.218793 0.000000 18 H 6.411302 4.772626 0.000000 19 H 2.871598 5.092025 5.515140 0.000000 20 H 2.313658 6.446188 7.998413 3.161577 0.000000 Framework group C1[X(C6H8O6)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441656 1.038272 -0.127267 2 6 0 1.925430 -0.224473 0.077470 3 6 0 0.918979 -1.112829 -0.341160 4 6 0 -0.236504 -0.253500 -0.801295 5 6 0 -1.506854 -0.455572 0.024315 6 6 0 -2.687990 0.350323 -0.508402 7 8 0 2.030561 2.165830 0.138395 8 8 0 3.098088 -0.552311 0.583549 9 8 0 0.949698 -2.349452 -0.342988 10 8 0 0.237168 1.072989 -0.662749 11 8 0 -1.226840 -0.076989 1.366077 12 8 0 -3.789443 0.065252 0.356315 13 1 0 -0.447890 -0.437517 -1.860098 14 1 0 -1.761438 -1.523646 -0.030964 15 1 0 -2.914564 0.060932 -1.545589 16 1 0 -2.441391 1.419882 -0.486550 17 1 0 1.481296 2.915006 -0.067811 18 1 0 3.157800 -1.499930 0.621845 19 1 0 -2.058770 -0.200589 1.853054 20 1 0 -4.537212 0.609977 0.065353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6588164 0.6266912 0.5193120 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 763.6080816498 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -684.722474308 A.U. after 13 cycles Convg = 0.6238D-08 -V/T = 2.0079 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.038119475 RMS 0.007557275 Step number 3 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00234 0.01276 0.01388 0.02040 Eigenvalues --- 0.02296 0.03108 0.03304 0.03450 0.03991 Eigenvalues --- 0.04022 0.04267 0.04863 0.04912 0.05442 Eigenvalues --- 0.05842 0.06477 0.07190 0.08963 0.10989 Eigenvalues --- 0.13482 0.15518 0.16000 0.16006 0.16040 Eigenvalues --- 0.16415 0.16869 0.19764 0.21338 0.22377 Eigenvalues --- 0.24725 0.24999 0.25037 0.25172 0.27400 Eigenvalues --- 0.28212 0.34202 0.34363 0.34553 0.34587 Eigenvalues --- 0.37048 0.40816 0.42093 0.48683 0.51449 Eigenvalues --- 0.51551 0.55552 0.60749 0.70541 0.76692 Eigenvalues --- 0.80792 0.90220 0.93384 0.963421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.949 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.63679 -0.63679 Cosine: 0.949 > 0.500 Length: 1.054 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.09616735 RMS(Int)= 0.00382316 Iteration 2 RMS(Cart)= 0.00585905 RMS(Int)= 0.00018921 Iteration 3 RMS(Cart)= 0.00001768 RMS(Int)= 0.00018881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018881 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.58449 0.00312 0.00345 -0.00959 -0.00629 2.57820 R2 2.45575 0.02870 0.03078 0.01967 0.05045 2.50621 R3 2.49182 0.03144 0.04063 0.01885 0.05962 2.55143 R4 2.65731 0.01936 0.03260 0.01024 0.04256 2.69988 R5 2.49180 0.03812 0.03714 0.03003 0.06718 2.55898 R6 2.85675 0.01489 0.03376 0.00979 0.04355 2.90029 R7 2.33760 -0.00393 -0.00178 -0.00993 -0.01171 2.32589 R8 2.88841 -0.00114 -0.01914 0.01508 -0.00406 2.88435 R9 2.67457 0.02248 0.04317 0.02038 0.06382 2.73839 R10 2.06975 0.00042 -0.00107 0.00197 0.00090 2.07065 R11 2.88351 -0.00037 -0.01351 0.01523 0.00173 2.88524 R12 2.68717 -0.00336 -0.00564 -0.00754 -0.01318 2.67399 R13 2.07754 0.00125 0.00402 0.00184 0.00586 2.08340 R14 2.70052 -0.00040 0.00278 -0.00579 -0.00301 2.69751 R15 2.07942 0.00067 0.00491 -0.00302 0.00189 2.08131 R16 2.07461 0.00088 0.00303 -0.00002 0.00300 2.07761 R17 1.79820 0.02059 0.02667 0.01282 0.03949 1.83769 R18 1.79575 0.02322 0.02710 0.01850 0.04561 1.84136 R19 1.83657 -0.00043 -0.00379 0.00306 -0.00073 1.83584 R20 1.83269 -0.00129 -0.00525 0.00183 -0.00342 1.82926 A1 2.22712 0.00239 0.00507 0.00960 0.01465 2.24177 A2 1.99129 0.00343 0.02529 -0.00415 0.02105 2.01234 A3 2.06476 -0.00582 -0.03032 -0.00543 -0.03576 2.02900 A4 1.86038 0.00173 0.00625 0.00076 0.00657 1.86694 A5 2.21628 0.00190 -0.00235 0.01440 0.01227 2.22855 A6 2.20645 -0.00363 -0.00391 -0.01521 -0.01890 2.18755 A7 1.85310 0.00076 -0.01764 0.01233 -0.00571 1.84739 A8 2.23219 -0.00006 0.01365 -0.00703 0.00668 2.23887 A9 2.19790 -0.00070 0.00404 -0.00528 -0.00118 2.19672 A10 1.97763 -0.00179 -0.00715 0.00045 -0.00701 1.97062 A11 1.82055 0.00222 0.02492 -0.01835 0.00674 1.82728 A12 1.92438 0.00062 0.00477 0.00281 0.00759 1.93196 A13 1.92750 0.00020 0.00263 0.00876 0.01128 1.93877 A14 1.91724 -0.00014 -0.01076 0.01147 0.00071 1.91794 A15 1.89303 -0.00101 -0.01272 -0.00687 -0.01974 1.87329 A16 1.96594 0.00179 -0.00005 0.01894 0.01885 1.98478 A17 1.88685 -0.00094 -0.01439 0.01495 0.00044 1.88729 A18 1.86893 -0.00133 -0.01748 -0.00571 -0.02309 1.84585 A19 1.91903 -0.00028 0.00333 -0.00010 0.00300 1.92203 A20 1.89262 0.00002 0.00101 -0.00005 0.00084 1.89346 A21 1.93018 0.00073 0.02856 -0.02928 -0.00096 1.92922 A22 1.85460 -0.00334 -0.03279 0.01411 -0.01875 1.83585 A23 1.92789 0.00047 -0.00012 0.00544 0.00555 1.93345 A24 1.91105 -0.00015 -0.01039 0.00808 -0.00226 1.90879 A25 1.93819 0.00148 0.02117 -0.01495 0.00599 1.94418 A26 1.93417 0.00161 0.01823 -0.01211 0.00545 1.93962 A27 1.89782 -0.00011 0.00399 -0.00009 0.00354 1.90136 A28 1.95761 -0.00665 -0.07208 -0.00651 -0.07859 1.87902 A29 1.89577 -0.00634 -0.10452 0.03452 -0.07001 1.82576 A30 1.89736 -0.00811 -0.03824 0.00975 -0.02795 1.86940 A31 1.84458 -0.00049 -0.00399 0.00212 -0.00187 1.84271 A32 1.87622 0.00305 0.02073 0.00696 0.02769 1.90391 D1 3.12190 0.00013 0.00298 0.00376 0.00702 3.12892 D2 -0.00613 0.00019 0.00335 0.00763 0.01124 0.00511 D3 -0.02468 -0.00003 -0.00856 0.00687 -0.00179 -0.02647 D4 3.13047 0.00003 -0.00818 0.01074 0.00244 3.13291 D5 -3.10993 0.00013 -0.00448 0.00803 0.00375 -3.10619 D6 0.03683 0.00028 0.00787 0.00481 0.01248 0.04931 D7 0.05669 -0.00045 -0.00044 -0.00699 -0.00728 0.04940 D8 -3.08939 -0.00057 -0.01108 -0.00415 -0.01484 -3.10424 D9 -0.01550 0.00023 0.01226 -0.00361 0.00858 -0.00692 D10 3.12530 0.00038 0.00405 0.02653 0.03052 -3.12736 D11 3.11263 0.00023 0.01191 -0.00715 0.00479 3.11742 D12 -0.02975 0.00038 0.00369 0.02299 0.02673 -0.00302 D13 3.12542 -0.00026 -0.00297 -0.00906 -0.01199 3.11344 D14 -0.00002 -0.00025 -0.00260 -0.00464 -0.00728 -0.00730 D15 -2.05085 -0.00098 -0.02669 0.00025 -0.02648 -2.07732 D16 0.04621 -0.00028 -0.01138 -0.00071 -0.01223 0.03398 D17 2.07542 0.00003 -0.01092 -0.01725 -0.02805 2.04737 D18 1.09151 -0.00113 -0.01859 -0.02912 -0.04773 1.04378 D19 -3.09462 -0.00042 -0.00328 -0.03008 -0.03349 -3.12810 D20 -1.06541 -0.00012 -0.00282 -0.04662 -0.04930 -1.11471 D21 -3.07656 0.00065 0.06670 -0.19508 -0.12835 3.07827 D22 1.08266 0.00050 0.07263 -0.21747 -0.14483 0.93783 D23 -0.99747 0.00086 0.05634 -0.18778 -0.13157 -1.12904 D24 1.17156 -0.00115 0.03813 -0.17811 -0.13993 1.03163 D25 -0.95240 -0.00130 0.04406 -0.20049 -0.15641 -1.10882 D26 -3.03253 -0.00093 0.02777 -0.17081 -0.14315 3.10750 D27 -0.91573 0.00006 0.05928 -0.18236 -0.12297 -1.03870 D28 -3.03969 -0.00009 0.06521 -0.20475 -0.13946 3.10404 D29 1.16337 0.00028 0.04892 -0.17507 -0.12620 1.03717 D30 -0.06111 0.00068 0.00779 0.00470 0.01243 -0.04867 D31 2.06930 -0.00002 0.01514 -0.00109 0.01426 2.08356 D32 -2.11204 -0.00070 -0.00471 0.01398 0.00946 -2.10258 D33 -3.13940 0.00001 0.01170 0.04073 0.05230 -3.08710 D34 1.03993 -0.00001 0.00626 0.04715 0.05336 1.09330 D35 -1.04961 -0.00007 0.00801 0.03878 0.04696 -1.00265 D36 -1.03379 -0.00018 -0.00435 0.07238 0.06792 -0.96587 D37 -3.13764 -0.00020 -0.00979 0.07880 0.06898 -3.06866 D38 1.05600 -0.00026 -0.00804 0.07043 0.06258 1.11858 D39 1.07853 0.00056 0.03284 0.03641 0.06910 1.14763 D40 -1.02532 0.00054 0.02740 0.04283 0.07016 -0.95516 D41 -3.11486 0.00048 0.02915 0.03446 0.06376 -3.05110 D42 3.12106 0.00024 -0.03551 -0.04359 -0.07895 3.04210 D43 0.96840 -0.00119 -0.02813 -0.07666 -0.10459 0.86381 D44 -1.12121 -0.00151 -0.04859 -0.05801 -0.10695 -1.22815 D45 3.08362 -0.00068 -0.02058 -0.03445 -0.05504 3.02858 D46 -1.10239 -0.00133 -0.02840 -0.02758 -0.05652 -1.15891 D47 1.00894 0.00062 0.00126 -0.04597 -0.04416 0.96478 Item Value Threshold Converged? Maximum Force 0.038119 0.002500 NO RMS Force 0.007557 0.001667 NO Maximum Displacement 0.358601 0.010000 NO RMS Displacement 0.096062 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364326 0.000000 3 C 2.245067 1.428714 0.000000 4 C 2.252547 2.365232 1.534768 0.000000 5 C 3.351760 3.476532 2.551259 1.526332 0.000000 6 C 4.187306 4.688003 3.923405 2.556499 1.526802 7 O 1.326227 2.422861 3.546189 3.494205 4.471174 8 O 2.440087 1.354154 2.472443 3.685590 4.705619 9 O 3.444191 2.394739 1.230809 2.466522 3.111795 10 O 1.350160 2.293182 2.363006 1.449095 2.453745 11 O 3.344697 3.408790 2.851785 2.382514 1.415017 12 O 5.309649 5.701340 4.894069 3.744171 2.347475 13 H 2.974700 3.094867 2.178230 1.095743 2.160636 14 H 4.167403 3.995590 2.777341 2.111688 1.102487 15 H 4.692860 5.170043 4.282144 2.845882 2.176526 16 H 3.846664 4.640118 4.193633 2.783081 2.157101 17 H 1.867370 3.174593 4.074047 3.648706 4.493092 18 H 3.164537 1.857089 2.436462 3.883628 4.809230 19 H 4.269372 4.374541 3.768336 3.210576 1.919493 20 H 5.947058 6.481560 5.744216 4.488058 3.206742 6 7 8 9 10 6 C 0.000000 7 O 5.071241 0.000000 8 O 5.988393 3.016936 0.000000 9 O 4.571113 4.713522 2.977618 0.000000 10 O 2.987721 2.272866 3.594821 3.555026 0.000000 11 O 2.412471 4.298969 4.431590 3.413111 2.864589 12 O 1.427463 6.155407 6.911916 5.355210 4.242431 13 H 2.805501 4.140361 4.362270 2.851427 2.060723 14 H 2.148050 5.384925 5.119802 2.888886 3.366031 15 H 1.101381 5.613026 6.502724 4.844030 3.400495 16 H 1.099426 4.485811 5.939959 5.064455 2.636784 17 H 4.794363 0.972462 3.943691 5.292825 2.237213 18 H 6.214058 3.928526 0.974405 2.508433 4.133496 19 H 2.456325 5.140615 5.354081 4.192185 3.697295 20 H 1.969350 6.674101 7.720625 6.268361 4.811447 11 12 13 14 15 11 O 0.000000 12 O 2.698481 0.000000 13 H 3.333558 4.093765 0.000000 14 H 2.076602 2.621462 2.430826 0.000000 15 H 3.366841 2.097056 2.651642 2.459655 0.000000 16 H 2.700484 2.092359 3.126976 3.057961 1.791044 17 H 4.410403 5.889568 4.211864 5.495315 5.307647 18 H 4.574329 7.060725 4.498642 5.016503 6.687085 19 H 0.971484 2.193532 4.047883 2.355224 3.463998 20 H 3.558360 0.968005 4.744381 3.529133 2.396148 16 17 18 19 20 16 H 0.000000 17 H 4.044348 0.000000 18 H 6.331216 4.821609 0.000000 19 H 2.841028 5.160766 5.457899 0.000000 20 H 2.323978 6.283670 7.929923 3.026702 0.000000 Framework group C1[X(C6H8O6)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446414 1.057382 -0.085463 2 6 0 1.930985 -0.206754 0.083462 3 6 0 0.923057 -1.105453 -0.383065 4 6 0 -0.242725 -0.222514 -0.848772 5 6 0 -1.531160 -0.481507 -0.072533 6 6 0 -2.679190 0.447260 -0.460533 7 8 0 2.026954 2.210445 0.218342 8 8 0 3.123845 -0.572640 0.609716 9 8 0 0.946403 -2.335948 -0.398103 10 8 0 0.222067 1.135434 -0.649215 11 8 0 -1.246953 -0.353893 1.307761 12 8 0 -3.752397 0.101043 0.414688 13 1 0 -0.421703 -0.351871 -1.922032 14 1 0 -1.822715 -1.517141 -0.313235 15 1 0 -2.958957 0.302839 -1.515953 16 1 0 -2.368860 1.491655 -0.313315 17 1 0 1.400953 2.922194 0.001045 18 1 0 3.111001 -1.546832 0.593887 19 1 0 -2.103584 -0.433599 1.758994 20 1 0 -4.479783 0.726754 0.286519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6129028 0.6277602 0.5155221 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 758.6853705777 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -684.729407989 A.U. after 13 cycles Convg = 0.7611D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006401262 RMS 0.001349050 Step number 4 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 5.40D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00261 0.01230 0.01380 0.02049 Eigenvalues --- 0.02300 0.03108 0.03306 0.03436 0.03986 Eigenvalues --- 0.04021 0.04141 0.04845 0.04925 0.05551 Eigenvalues --- 0.05865 0.06393 0.07306 0.08963 0.10870 Eigenvalues --- 0.13396 0.15958 0.16005 0.16034 0.16094 Eigenvalues --- 0.16653 0.17236 0.19907 0.21373 0.22282 Eigenvalues --- 0.24186 0.25007 0.25031 0.25340 0.27336 Eigenvalues --- 0.28214 0.34192 0.34303 0.34557 0.34590 Eigenvalues --- 0.35760 0.40756 0.42088 0.45123 0.51446 Eigenvalues --- 0.51545 0.55261 0.60569 0.68224 0.76684 Eigenvalues --- 0.80480 0.90028 0.93384 0.966921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.769 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.05541 -0.05541 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.13684053 RMS(Int)= 0.00470122 Iteration 2 RMS(Cart)= 0.00958814 RMS(Int)= 0.00003425 Iteration 3 RMS(Cart)= 0.00003014 RMS(Int)= 0.00002959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002959 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57820 -0.00209 -0.00035 -0.00655 -0.00691 2.57129 R2 2.50621 0.00488 0.00280 0.01003 0.01282 2.51903 R3 2.55143 0.00502 0.00330 0.01123 0.01452 2.56595 R4 2.69988 0.00242 0.00236 0.00673 0.00909 2.70897 R5 2.55898 0.00640 0.00372 0.01347 0.01719 2.57617 R6 2.90029 0.00147 0.00241 0.00670 0.00913 2.90942 R7 2.32589 -0.00361 -0.00065 -0.00597 -0.00662 2.31927 R8 2.88435 -0.00206 -0.00022 -0.00756 -0.00778 2.87657 R9 2.73839 0.00407 0.00354 0.01370 0.01724 2.75563 R10 2.07065 -0.00027 0.00005 -0.00079 -0.00074 2.06992 R11 2.88524 0.00029 0.00010 0.00211 0.00221 2.88745 R12 2.67399 -0.00016 -0.00073 -0.00176 -0.00249 2.67151 R13 2.08340 0.00027 0.00032 0.00140 0.00172 2.08512 R14 2.69751 -0.00010 -0.00017 -0.00084 -0.00101 2.69650 R15 2.08131 -0.00035 0.00010 -0.00114 -0.00103 2.08027 R16 2.07761 -0.00056 0.00017 -0.00155 -0.00139 2.07623 R17 1.83769 0.00102 0.00219 0.00442 0.00660 1.84429 R18 1.84136 0.00106 0.00253 0.00526 0.00778 1.84914 R19 1.83584 0.00069 -0.00004 0.00154 0.00150 1.83734 R20 1.82926 0.00012 -0.00019 0.00012 -0.00007 1.82920 A1 2.24177 0.00117 0.00081 0.00675 0.00757 2.24934 A2 2.01234 -0.00029 0.00117 -0.00030 0.00084 2.01319 A3 2.02900 -0.00088 -0.00198 -0.00651 -0.00848 2.02052 A4 1.86694 0.00166 0.00036 0.00580 0.00614 1.87309 A5 2.22855 0.00081 0.00068 0.00565 0.00633 2.23488 A6 2.18755 -0.00247 -0.00105 -0.01148 -0.01252 2.17503 A7 1.84739 -0.00030 -0.00032 -0.00186 -0.00226 1.84513 A8 2.23887 -0.00095 0.00037 -0.00298 -0.00271 2.23616 A9 2.19672 0.00125 -0.00007 0.00534 0.00517 2.20189 A10 1.97062 0.00035 -0.00039 0.00078 0.00038 1.97100 A11 1.82728 -0.00013 0.00037 -0.00111 -0.00073 1.82655 A12 1.93196 -0.00020 0.00042 -0.00117 -0.00074 1.93122 A13 1.93877 -0.00031 0.00062 -0.00149 -0.00083 1.93795 A14 1.91794 0.00005 0.00004 0.00267 0.00271 1.92065 A15 1.87329 0.00022 -0.00109 0.00005 -0.00107 1.87223 A16 1.98478 -0.00099 0.00104 -0.00796 -0.00695 1.97784 A17 1.88729 0.00040 0.00002 0.00023 0.00021 1.88750 A18 1.84585 0.00009 -0.00128 -0.00179 -0.00309 1.84275 A19 1.92203 -0.00022 0.00017 -0.00439 -0.00425 1.91778 A20 1.89346 0.00016 0.00005 -0.00025 -0.00021 1.89325 A21 1.92922 0.00061 -0.00005 0.01512 0.01507 1.94429 A22 1.83585 0.00009 -0.00104 0.00036 -0.00068 1.83517 A23 1.93345 -0.00044 0.00031 -0.00430 -0.00400 1.92945 A24 1.90879 0.00003 -0.00013 0.00163 0.00150 1.91029 A25 1.94418 0.00003 0.00033 -0.00161 -0.00128 1.94289 A26 1.93962 0.00030 0.00030 0.00521 0.00551 1.94512 A27 1.90136 -0.00001 0.00020 -0.00121 -0.00101 1.90035 A28 1.87902 0.00268 -0.00435 0.00965 0.00529 1.88432 A29 1.82576 0.00239 -0.00388 0.01026 0.00638 1.83214 A30 1.86940 -0.00093 -0.00155 -0.00198 -0.00354 1.86586 A31 1.84271 -0.00028 -0.00010 -0.00170 -0.00181 1.84090 A32 1.90391 -0.00117 0.00153 -0.00534 -0.00381 1.90010 D1 3.12892 -0.00004 0.00039 -0.00145 -0.00106 3.12786 D2 0.00511 0.00006 0.00062 0.00096 0.00164 0.00675 D3 -0.02647 -0.00018 -0.00010 -0.00602 -0.00610 -0.03258 D4 3.13291 -0.00008 0.00014 -0.00361 -0.00341 3.12950 D5 -3.10619 0.00005 0.00021 0.00171 0.00193 -3.10425 D6 0.04931 0.00018 0.00069 0.00627 0.00694 0.05625 D7 0.04940 -0.00007 -0.00040 -0.00445 -0.00487 0.04453 D8 -3.10424 -0.00018 -0.00082 -0.00833 -0.00911 -3.11335 D9 -0.00692 0.00031 0.00048 0.01303 0.01354 0.00662 D10 -3.12736 -0.00028 0.00169 -0.01271 -0.01092 -3.13828 D11 3.11742 0.00025 0.00027 0.01091 0.01119 3.12861 D12 -0.00302 -0.00034 0.00148 -0.01484 -0.01326 -0.01628 D13 3.11344 -0.00040 -0.00066 -0.01194 -0.01261 3.10083 D14 -0.00730 -0.00033 -0.00040 -0.00931 -0.00971 -0.01701 D15 -2.07732 -0.00006 -0.00147 -0.01330 -0.01478 -2.09210 D16 0.03398 -0.00032 -0.00068 -0.01540 -0.01606 0.01792 D17 2.04737 -0.00023 -0.00155 -0.01648 -0.01805 2.02932 D18 1.04378 0.00048 -0.00264 0.01152 0.00893 1.05271 D19 -3.12810 0.00021 -0.00186 0.00942 0.00765 -3.12045 D20 -1.11471 0.00030 -0.00273 0.00833 0.00566 -1.10905 D21 3.07827 0.00030 -0.00711 0.19632 0.18921 -3.01570 D22 0.93783 0.00096 -0.00802 0.20711 0.19909 1.13691 D23 -1.12904 -0.00000 -0.00729 0.19033 0.18305 -0.94599 D24 1.03163 0.00045 -0.00775 0.19821 0.19045 1.22208 D25 -1.10882 0.00110 -0.00867 0.20900 0.20032 -0.90849 D26 3.10750 0.00014 -0.00793 0.19223 0.18429 -2.99139 D27 -1.03870 0.00034 -0.00681 0.19737 0.19056 -0.84814 D28 3.10404 0.00100 -0.00773 0.20817 0.20044 -2.97871 D29 1.03717 0.00004 -0.00699 0.19139 0.18440 1.22157 D30 -0.04867 0.00026 0.00069 0.01209 0.01278 -0.03589 D31 2.08356 0.00044 0.00079 0.01152 0.01233 2.09589 D32 -2.10258 0.00045 0.00052 0.01394 0.01448 -2.08810 D33 -3.08710 -0.00042 0.00290 -0.09510 -0.09221 3.10387 D34 1.09330 -0.00027 0.00296 -0.09108 -0.08813 1.00517 D35 -1.00265 0.00000 0.00260 -0.08794 -0.08534 -1.08799 D36 -0.96587 -0.00076 0.00376 -0.10362 -0.09985 -1.06572 D37 -3.06866 -0.00060 0.00382 -0.09960 -0.09576 3.11877 D38 1.11858 -0.00033 0.00347 -0.09646 -0.09297 1.02561 D39 1.14763 -0.00004 0.00383 -0.08789 -0.08407 1.06356 D40 -0.95516 0.00011 0.00389 -0.08387 -0.07998 -1.03514 D41 -3.05110 0.00038 0.00353 -0.08073 -0.07719 -3.12830 D42 3.04210 -0.00122 -0.00437 -0.06810 -0.07249 2.96961 D43 0.86381 -0.00011 -0.00580 -0.05544 -0.06123 0.80258 D44 -1.22815 -0.00055 -0.00593 -0.06195 -0.06786 -1.29602 D45 3.02858 -0.00013 -0.00305 -0.02963 -0.03268 2.99590 D46 -1.15891 -0.00059 -0.00313 -0.03545 -0.03858 -1.19749 D47 0.96478 -0.00037 -0.00245 -0.03447 -0.03692 0.92786 Item Value Threshold Converged? Maximum Force 0.006401 0.002500 NO RMS Force 0.001349 0.001667 YES Maximum Displacement 0.567754 0.010000 NO RMS Displacement 0.136733 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360668 0.000000 3 C 2.251177 1.433525 0.000000 4 C 2.263121 2.370896 1.539599 0.000000 5 C 3.363706 3.485963 2.552186 1.522214 0.000000 6 C 4.308297 4.756288 3.919602 2.548223 1.527970 7 O 1.333013 2.430068 3.560311 3.508880 4.489237 8 O 2.448755 1.363250 2.476687 3.697460 4.723660 9 O 3.445072 2.394484 1.227304 2.471119 3.119735 10 O 1.357843 2.297182 2.373323 1.458217 2.457052 11 O 3.304746 3.476968 2.962971 2.378254 1.413702 12 O 5.439965 5.782678 4.892983 3.737151 2.347391 13 H 2.978384 3.092338 2.181662 1.095352 2.158693 14 H 4.120100 3.909019 2.688118 2.106410 1.103397 15 H 4.765922 5.155615 4.189974 2.794163 2.174249 16 H 4.064078 4.808753 4.270415 2.813360 2.158684 17 H 1.879327 3.184294 4.090764 3.665313 4.510196 18 H 3.176697 1.872246 2.441849 3.895945 4.823896 19 H 4.236491 4.444713 3.871143 3.201839 1.917657 20 H 6.106201 6.580992 5.745913 4.479875 3.203707 6 7 8 9 10 6 C 0.000000 7 O 5.236017 0.000000 8 O 6.069723 3.037793 0.000000 9 O 4.523565 4.722377 2.969865 0.000000 10 O 3.088950 2.279112 3.610178 3.563463 0.000000 11 O 2.408814 4.223434 4.545243 3.602519 2.754682 12 O 1.426928 6.339764 7.012650 5.306630 4.337442 13 H 2.716738 4.146304 4.363082 2.854860 2.067511 14 H 2.149583 5.347913 5.014866 2.791635 3.365676 15 H 1.100834 5.745104 6.485068 4.685525 3.489612 16 H 1.098693 4.755416 6.138737 5.097460 2.795616 17 H 4.978047 0.975957 3.967424 5.305295 2.244487 18 H 6.260747 3.952731 0.978524 2.499956 4.151554 19 H 2.424816 5.070386 5.476380 4.380710 3.593236 20 H 1.966322 6.904013 7.845310 6.212827 4.925005 11 12 13 14 15 11 O 0.000000 12 O 2.750338 0.000000 13 H 3.325300 4.013587 0.000000 14 H 2.086708 2.580040 2.500781 0.000000 15 H 3.362532 2.095270 2.510883 2.486442 0.000000 16 H 2.655360 2.095170 3.046179 3.061042 1.789355 17 H 4.278118 6.089157 4.222535 5.483627 5.488320 18 H 4.731595 7.121035 4.502796 4.896482 6.622724 19 H 0.972278 2.237422 4.029389 2.391593 3.459749 20 H 3.583866 0.967969 4.646321 3.500839 2.405387 16 17 18 19 20 16 H 0.000000 17 H 4.321622 0.000000 18 H 6.493565 4.848347 0.000000 19 H 2.727375 5.027871 5.624280 0.000000 20 H 2.312655 6.535426 8.006349 3.025738 0.000000 Framework group C1[X(C6H8O6)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507477 1.022309 -0.110991 2 6 0 1.950977 -0.251986 0.064785 3 6 0 0.890916 -1.131427 -0.332518 4 6 0 -0.261769 -0.217033 -0.785912 5 6 0 -1.531079 -0.413494 0.031029 6 6 0 -2.729772 0.358284 -0.518685 7 8 0 2.138932 2.169718 0.137289 8 8 0 3.157521 -0.662488 0.548719 9 8 0 0.881795 -2.358676 -0.325417 10 8 0 0.257501 1.136522 -0.628922 11 8 0 -1.266767 -0.008564 1.359458 12 8 0 -3.819295 0.012670 0.335490 13 1 0 -0.474252 -0.362372 -1.850582 14 1 0 -1.754904 -1.492551 -0.023964 15 1 0 -2.930990 0.068112 -1.561348 16 1 0 -2.518262 1.435868 -0.483994 17 1 0 1.526037 2.901045 -0.067676 18 1 0 3.103599 -1.639360 0.566741 19 1 0 -2.131345 0.002851 1.804090 20 1 0 -4.577883 0.573034 0.117546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6454859 0.6103375 0.5041872 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 755.5857721424 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -684.729455136 A.U. after 13 cycles Convg = 0.6476D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003046565 RMS 0.000719480 Step number 5 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.15D-02 RLast= 6.50D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00226 0.00462 0.01210 0.01381 0.02044 Eigenvalues --- 0.02327 0.03106 0.03306 0.03430 0.03963 Eigenvalues --- 0.04019 0.04227 0.04884 0.05036 0.05697 Eigenvalues --- 0.05870 0.06385 0.07216 0.08970 0.10836 Eigenvalues --- 0.13393 0.15923 0.16006 0.16044 0.16102 Eigenvalues --- 0.16543 0.17156 0.19899 0.21201 0.22140 Eigenvalues --- 0.23576 0.25015 0.25030 0.25296 0.27512 Eigenvalues --- 0.28215 0.34003 0.34260 0.34561 0.34597 Eigenvalues --- 0.34856 0.40777 0.42095 0.43248 0.51446 Eigenvalues --- 0.51538 0.55071 0.60479 0.67607 0.76679 Eigenvalues --- 0.80238 0.89940 0.93448 0.967191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.48110 0.53589 -0.03146 0.04012 -0.02565 Cosine: 0.985 > 0.670 Length: 0.996 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.07701688 RMS(Int)= 0.00162367 Iteration 2 RMS(Cart)= 0.00316316 RMS(Int)= 0.00001801 Iteration 3 RMS(Cart)= 0.00000523 RMS(Int)= 0.00001774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001774 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57129 -0.00045 0.00504 -0.00453 0.00050 2.57179 R2 2.51903 -0.00248 -0.00407 0.00079 -0.00327 2.51576 R3 2.56595 -0.00131 -0.00461 0.00163 -0.00297 2.56299 R4 2.70897 -0.00092 -0.00240 0.00039 -0.00204 2.70693 R5 2.57617 -0.00142 -0.00564 0.00204 -0.00360 2.57257 R6 2.90942 -0.00117 -0.00264 -0.00004 -0.00269 2.90673 R7 2.31927 0.00053 0.00401 -0.00300 0.00101 2.32028 R8 2.87657 0.00134 0.00389 -0.00255 0.00134 2.87791 R9 2.75563 -0.00164 -0.00663 0.00282 -0.00379 2.75184 R10 2.06992 -0.00016 0.00046 -0.00081 -0.00035 2.06957 R11 2.88745 -0.00087 -0.00127 -0.00088 -0.00215 2.88530 R12 2.67151 0.00071 0.00100 0.00053 0.00153 2.67304 R13 2.08512 -0.00020 -0.00077 0.00028 -0.00050 2.08462 R14 2.69650 0.00027 0.00060 0.00006 0.00066 2.69717 R15 2.08027 0.00015 0.00066 -0.00042 0.00024 2.08052 R16 2.07623 0.00032 0.00085 -0.00058 0.00027 2.07650 R17 1.84429 -0.00250 -0.00103 -0.00202 -0.00305 1.84124 R18 1.84914 -0.00305 -0.00160 -0.00222 -0.00382 1.84532 R19 1.83734 0.00019 -0.00092 0.00103 0.00012 1.83746 R20 1.82920 0.00051 -0.00018 0.00066 0.00048 1.82968 A1 2.24934 -0.00018 -0.00373 0.00272 -0.00101 2.24833 A2 2.01319 -0.00020 0.00000 -0.00081 -0.00080 2.01239 A3 2.02052 0.00038 0.00375 -0.00193 0.00182 2.02234 A4 1.87309 -0.00010 -0.00326 0.00324 -0.00006 1.87303 A5 2.23488 0.00023 -0.00289 0.00250 -0.00037 2.23451 A6 2.17503 -0.00013 0.00617 -0.00577 0.00041 2.17544 A7 1.84513 -0.00010 0.00123 -0.00185 -0.00061 1.84452 A8 2.23616 0.00004 0.00135 -0.00149 -0.00008 2.23608 A9 2.20189 0.00005 -0.00268 0.00332 0.00069 2.20258 A10 1.97100 0.00001 -0.00051 0.00141 0.00090 1.97190 A11 1.82655 0.00013 0.00070 0.00024 0.00097 1.82752 A12 1.93122 -0.00013 0.00046 -0.00106 -0.00062 1.93060 A13 1.93795 -0.00006 0.00032 -0.00119 -0.00089 1.93705 A14 1.92065 0.00033 -0.00120 0.00212 0.00091 1.92157 A15 1.87223 -0.00032 0.00040 -0.00184 -0.00144 1.87079 A16 1.97784 -0.00086 0.00400 -0.00580 -0.00179 1.97605 A17 1.88750 0.00068 -0.00004 0.00270 0.00268 1.89018 A18 1.84275 0.00044 0.00151 0.00079 0.00231 1.84507 A19 1.91778 0.00063 0.00226 0.00036 0.00263 1.92041 A20 1.89325 0.00013 0.00010 -0.00068 -0.00057 1.89268 A21 1.94429 -0.00108 -0.00827 0.00272 -0.00555 1.93874 A22 1.83517 0.00049 0.00001 0.00121 0.00122 1.83638 A23 1.92945 0.00017 0.00219 -0.00079 0.00140 1.93085 A24 1.91029 -0.00071 -0.00066 -0.00379 -0.00445 1.90584 A25 1.94289 0.00047 0.00071 0.00475 0.00546 1.94835 A26 1.94512 -0.00051 -0.00274 -0.00035 -0.00310 1.94202 A27 1.90035 0.00008 0.00049 -0.00112 -0.00064 1.89971 A28 1.88432 0.00022 -0.00301 0.00768 0.00467 1.88898 A29 1.83214 -0.00033 -0.00321 0.00417 0.00096 1.83310 A30 1.86586 0.00027 0.00111 -0.00068 0.00048 1.86634 A31 1.84090 -0.00030 0.00087 -0.00192 -0.00105 1.83985 A32 1.90010 -0.00043 0.00231 -0.00512 -0.00282 1.89728 D1 3.12786 0.00005 0.00058 -0.00034 0.00025 3.12811 D2 0.00675 0.00008 -0.00072 0.00178 0.00103 0.00778 D3 -0.03258 0.00012 0.00331 -0.00179 0.00151 -0.03106 D4 3.12950 0.00015 0.00200 0.00032 0.00230 3.13180 D5 -3.10425 0.00016 -0.00084 0.00266 0.00181 -3.10244 D6 0.05625 0.00011 -0.00355 0.00411 0.00057 0.05682 D7 0.04453 0.00002 0.00231 -0.00255 -0.00022 0.04431 D8 -3.11335 0.00006 0.00461 -0.00376 0.00084 -3.11251 D9 0.00662 -0.00018 -0.00705 0.00503 -0.00203 0.00459 D10 -3.13828 0.00030 0.00616 -0.00156 0.00454 -3.13373 D11 3.12861 -0.00020 -0.00592 0.00313 -0.00280 3.12582 D12 -0.01628 0.00027 0.00729 -0.00346 0.00378 -0.01250 D13 3.10083 -0.00015 0.00637 -0.00834 -0.00196 3.09887 D14 -0.01701 -0.00012 0.00498 -0.00601 -0.00104 -0.01804 D15 -2.09210 0.00017 0.00769 -0.00584 0.00185 -2.09025 D16 0.01792 0.00018 0.00827 -0.00634 0.00190 0.01982 D17 2.02932 -0.00018 0.00930 -0.00885 0.00046 2.02978 D18 1.05271 -0.00029 -0.00512 0.00059 -0.00456 1.04815 D19 -3.12045 -0.00028 -0.00454 0.00009 -0.00451 -3.12496 D20 -1.10905 -0.00064 -0.00351 -0.00242 -0.00595 -1.11501 D21 -3.01570 -0.00031 -0.10157 0.01246 -0.08910 -3.10480 D22 1.13691 -0.00103 -0.10708 0.01389 -0.09319 1.04372 D23 -0.94599 -0.00034 -0.09822 0.00893 -0.08929 -1.03528 D24 1.22208 -0.00044 -0.10235 0.01204 -0.09031 1.13177 D25 -0.90849 -0.00115 -0.10787 0.01346 -0.09440 -1.00289 D26 -2.99139 -0.00047 -0.09900 0.00851 -0.09051 -3.08190 D27 -0.84814 -0.00021 -0.10226 0.01371 -0.08855 -0.93669 D28 -2.97871 -0.00093 -0.10778 0.01514 -0.09264 -3.07135 D29 1.22157 -0.00024 -0.09891 0.01018 -0.08875 1.13283 D30 -0.03589 -0.00013 -0.00645 0.00536 -0.00110 -0.03698 D31 2.09589 -0.00007 -0.00644 0.00656 0.00010 2.09599 D32 -2.08810 0.00010 -0.00749 0.00730 -0.00021 -2.08831 D33 3.10387 0.00086 0.04854 0.05073 0.09927 -3.08004 D34 1.00517 -0.00008 0.04652 0.04476 0.09128 1.09644 D35 -1.08799 0.00016 0.04497 0.04905 0.09402 -0.99397 D36 -1.06572 0.00159 0.05291 0.05050 0.10340 -0.96232 D37 3.11877 0.00065 0.05088 0.04453 0.09540 -3.06902 D38 1.02561 0.00090 0.04933 0.04882 0.09815 1.12376 D39 1.06356 0.00074 0.04420 0.05363 0.09783 1.16140 D40 -1.03514 -0.00020 0.04218 0.04766 0.08984 -0.94530 D41 -3.12830 0.00005 0.04062 0.05196 0.09258 -3.03571 D42 2.96961 0.00025 0.03707 -0.01845 0.01864 2.98825 D43 0.80258 0.00047 0.03065 -0.01325 0.01739 0.81998 D44 -1.29602 0.00058 0.03435 -0.01439 0.01995 -1.27607 D45 2.99590 -0.00086 0.01643 -0.02966 -0.01324 2.98266 D46 -1.19749 -0.00011 0.01946 -0.02733 -0.00787 -1.20536 D47 0.92786 -0.00004 0.01862 -0.02567 -0.00704 0.92082 Item Value Threshold Converged? Maximum Force 0.003047 0.002500 NO RMS Force 0.000719 0.001667 YES Maximum Displacement 0.284600 0.010000 NO RMS Displacement 0.077057 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360930 0.000000 3 C 2.250458 1.432447 0.000000 4 C 2.260649 2.368356 1.538178 0.000000 5 C 3.361420 3.483934 2.552352 1.522924 0.000000 6 C 4.249817 4.723487 3.920910 2.546365 1.526835 7 O 1.331282 2.428161 3.557619 3.505334 4.485462 8 O 2.447058 1.361346 2.474320 3.693212 4.719340 9 O 3.444938 2.393920 1.227837 2.470703 3.119028 10 O 1.356273 2.295500 2.371505 1.456213 2.455255 11 O 3.328466 3.450517 2.913477 2.381784 1.414511 12 O 5.353875 5.734512 4.898613 3.736671 2.347833 13 H 2.975118 3.089655 2.179824 1.095168 2.159842 14 H 4.148907 3.955491 2.732332 2.108610 1.103134 15 H 4.760712 5.182059 4.245156 2.833552 2.174361 16 H 3.936913 4.707658 4.212155 2.764855 2.154524 17 H 1.879696 3.184029 4.091317 3.666614 4.510915 18 H 3.174247 1.869823 2.440312 3.892407 4.820292 19 H 4.253616 4.418947 3.828857 3.205558 1.917681 20 H 5.990693 6.512365 5.743219 4.472018 3.202078 6 7 8 9 10 6 C 0.000000 7 O 5.157259 0.000000 8 O 6.034719 3.034347 0.000000 9 O 4.550295 4.720138 2.968276 0.000000 10 O 3.032978 2.277617 3.606542 3.562224 0.000000 11 O 2.410735 4.265905 4.499849 3.518443 2.807288 12 O 1.427278 6.217403 6.959751 5.353994 4.262548 13 H 2.751849 4.142065 4.359326 2.855719 2.064586 14 H 2.147975 5.373775 5.070740 2.841768 3.368870 15 H 1.100961 5.717048 6.514003 4.766193 3.475915 16 H 1.098834 4.606755 6.031366 5.066714 2.680082 17 H 4.893424 0.974345 3.963783 5.306141 2.248162 18 H 6.242509 3.947810 0.976501 2.499645 4.147630 19 H 2.433923 5.105225 5.430938 4.304522 3.636460 20 H 1.964944 6.739524 7.769521 6.260323 4.826235 11 12 13 14 15 11 O 0.000000 12 O 2.695059 0.000000 13 H 3.332931 4.061361 0.000000 14 H 2.083336 2.628489 2.467868 0.000000 15 H 3.363856 2.099477 2.593809 2.453268 0.000000 16 H 2.698179 2.093422 3.035406 3.055569 1.789164 17 H 4.349091 5.954797 4.223288 5.501641 5.445941 18 H 4.663290 7.095635 4.500348 4.958408 6.668948 19 H 0.972340 2.171566 4.039830 2.379401 3.446355 20 H 3.538272 0.968226 4.696050 3.541712 2.411007 16 17 18 19 20 16 H 0.000000 17 H 4.171498 0.000000 18 H 6.404521 4.843901 0.000000 19 H 2.809006 5.090846 5.557717 0.000000 20 H 2.305917 6.353030 7.964701 2.982329 0.000000 Framework group C1[X(C6H8O6)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468771 1.046182 -0.097707 2 6 0 1.942718 -0.217999 0.073610 3 6 0 0.915048 -1.120096 -0.353029 4 6 0 -0.252183 -0.231694 -0.815959 5 6 0 -1.530796 -0.469150 -0.023457 6 6 0 -2.706918 0.373111 -0.511881 7 8 0 2.064922 2.204986 0.174485 8 8 0 3.148356 -0.600633 0.576892 9 8 0 0.936906 -2.347738 -0.354654 10 8 0 0.227032 1.131644 -0.636463 11 8 0 -1.267627 -0.190428 1.338122 12 8 0 -3.775197 0.082945 0.389066 13 1 0 -0.441337 -0.370039 -1.885760 14 1 0 -1.779537 -1.533886 -0.169644 15 1 0 -2.967843 0.110638 -1.548772 16 1 0 -2.430726 1.435978 -0.473555 17 1 0 1.440978 2.924499 -0.031288 18 1 0 3.120811 -1.576706 0.585715 19 1 0 -2.133808 -0.215527 1.779195 20 1 0 -4.503536 0.696709 0.215066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6261556 0.6193549 0.5100669 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 757.0124472270 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -684.729964227 A.U. after 13 cycles Convg = 0.3830D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001200595 RMS 0.000308433 Step number 6 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.55D-01 RLast= 3.98D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00266 0.00479 0.01174 0.01386 0.02036 Eigenvalues --- 0.02321 0.03103 0.03306 0.03432 0.03941 Eigenvalues --- 0.04018 0.04257 0.04879 0.05009 0.05876 Eigenvalues --- 0.05992 0.06406 0.07282 0.08971 0.10919 Eigenvalues --- 0.13408 0.15869 0.15955 0.16030 0.16106 Eigenvalues --- 0.16581 0.17183 0.19665 0.21302 0.22529 Eigenvalues --- 0.23989 0.24969 0.25026 0.25134 0.27540 Eigenvalues --- 0.28511 0.34200 0.34326 0.34561 0.34596 Eigenvalues --- 0.36200 0.40883 0.42089 0.45509 0.51442 Eigenvalues --- 0.51512 0.55256 0.60725 0.69162 0.76681 Eigenvalues --- 0.78859 0.90171 0.93356 0.964741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.65706 0.21752 0.23359 -0.15747 0.03807 DIIS coeff's: 0.01123 Cosine: 0.852 > 0.500 Length: 0.927 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02167062 RMS(Int)= 0.00033772 Iteration 2 RMS(Cart)= 0.00032317 RMS(Int)= 0.00002220 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00002220 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57179 -0.00060 -0.00097 -0.00058 -0.00154 2.57025 R2 2.51576 -0.00081 0.00152 -0.00030 0.00123 2.51699 R3 2.56299 0.00043 0.00126 0.00146 0.00270 2.56569 R4 2.70693 0.00008 0.00062 0.00103 0.00167 2.70861 R5 2.57257 0.00002 0.00216 0.00059 0.00276 2.57533 R6 2.90673 -0.00031 0.00094 -0.00000 0.00095 2.90768 R7 2.32028 -0.00036 -0.00096 -0.00009 -0.00105 2.31922 R8 2.87791 -0.00019 0.00178 -0.00304 -0.00126 2.87665 R9 2.75184 -0.00018 0.00173 0.00068 0.00239 2.75423 R10 2.06957 0.00007 0.00038 -0.00042 -0.00005 2.06952 R11 2.88530 0.00092 0.00189 0.00002 0.00191 2.88721 R12 2.67304 -0.00064 -0.00112 -0.00010 -0.00121 2.67183 R13 2.08462 0.00007 0.00023 0.00012 0.00034 2.08497 R14 2.69717 0.00016 -0.00073 0.00103 0.00030 2.69747 R15 2.08052 -0.00013 -0.00022 -0.00006 -0.00028 2.08024 R16 2.07650 0.00010 0.00011 0.00006 0.00017 2.07667 R17 1.84124 -0.00115 0.00140 -0.00165 -0.00025 1.84100 R18 1.84532 -0.00120 0.00217 -0.00245 -0.00027 1.84505 R19 1.83746 0.00017 0.00008 0.00040 0.00048 1.83793 R20 1.82968 0.00008 -0.00000 0.00019 0.00019 1.82987 A1 2.24833 -0.00008 0.00056 0.00026 0.00082 2.24916 A2 2.01239 -0.00018 0.00020 -0.00043 -0.00023 2.01216 A3 2.02234 0.00026 -0.00076 0.00016 -0.00060 2.02174 A4 1.87303 0.00007 -0.00051 0.00151 0.00104 1.87407 A5 2.23451 0.00023 0.00078 0.00106 0.00182 2.23633 A6 2.17544 -0.00030 -0.00027 -0.00261 -0.00290 2.17254 A7 1.84452 0.00015 0.00135 -0.00162 -0.00022 1.84430 A8 2.23608 -0.00025 -0.00003 -0.00103 -0.00107 2.23501 A9 2.20258 0.00010 -0.00137 0.00265 0.00127 2.20385 A10 1.97190 0.00028 -0.00041 0.00163 0.00126 1.97316 A11 1.82752 -0.00017 -0.00178 0.00152 -0.00027 1.82725 A12 1.93060 -0.00010 0.00073 -0.00118 -0.00046 1.93014 A13 1.93705 -0.00015 0.00153 -0.00272 -0.00119 1.93587 A14 1.92157 0.00004 0.00028 0.00122 0.00150 1.92307 A15 1.87079 0.00007 -0.00047 -0.00064 -0.00109 1.86970 A16 1.97605 -0.00031 0.00349 -0.00616 -0.00267 1.97338 A17 1.89018 -0.00009 0.00033 -0.00082 -0.00050 1.88968 A18 1.84507 0.00001 -0.00151 0.00119 -0.00031 1.84475 A19 1.92041 0.00022 -0.00034 0.00117 0.00082 1.92124 A20 1.89268 0.00028 0.00024 0.00255 0.00282 1.89550 A21 1.93874 -0.00012 -0.00240 0.00215 -0.00022 1.93852 A22 1.83638 0.00084 0.00052 0.00215 0.00267 1.83905 A23 1.93085 -0.00028 0.00062 -0.00232 -0.00172 1.92913 A24 1.90584 0.00016 0.00193 -0.00083 0.00109 1.90693 A25 1.94835 -0.00056 -0.00289 0.00057 -0.00229 1.94606 A26 1.94202 -0.00022 -0.00064 0.00113 0.00057 1.94259 A27 1.89971 0.00008 0.00042 -0.00070 -0.00023 1.89949 A28 1.88898 -0.00022 -0.00494 0.00506 0.00012 1.88910 A29 1.83310 -0.00026 -0.00014 -0.00088 -0.00102 1.83208 A30 1.86634 0.00014 0.00071 -0.00089 -0.00024 1.86610 A31 1.83985 -0.00036 0.00075 -0.00303 -0.00228 1.83758 A32 1.89728 0.00018 0.00269 -0.00290 -0.00021 1.89707 D1 3.12811 0.00002 0.00059 -0.00002 0.00054 3.12865 D2 0.00778 0.00007 0.00039 0.00203 0.00241 0.01019 D3 -0.03106 0.00000 0.00073 -0.00051 0.00023 -0.03083 D4 3.13180 0.00006 0.00053 0.00153 0.00210 3.13390 D5 -3.10244 0.00009 -0.00011 0.00306 0.00293 -3.09950 D6 0.05682 0.00012 -0.00033 0.00356 0.00324 0.06006 D7 0.04431 0.00001 -0.00002 -0.00171 -0.00176 0.04255 D8 -3.11251 -0.00001 0.00016 -0.00214 -0.00201 -3.11452 D9 0.00459 -0.00001 -0.00107 0.00235 0.00130 0.00589 D10 -3.13373 0.00014 0.00277 0.00169 0.00446 -3.12928 D11 3.12582 -0.00005 -0.00088 0.00044 -0.00041 3.12541 D12 -0.01250 0.00010 0.00296 -0.00021 0.00274 -0.00976 D13 3.09887 -0.00020 0.00120 -0.00768 -0.00648 3.09239 D14 -0.01804 -0.00014 0.00098 -0.00536 -0.00438 -0.02242 D15 -2.09025 0.00014 0.00048 -0.00180 -0.00132 -2.09157 D16 0.01982 0.00002 0.00097 -0.00323 -0.00224 0.01757 D17 2.02978 -0.00004 -0.00015 -0.00370 -0.00388 2.02590 D18 1.04815 0.00000 -0.00324 -0.00117 -0.00441 1.04374 D19 -3.12496 -0.00013 -0.00275 -0.00260 -0.00533 -3.13029 D20 -1.11501 -0.00018 -0.00387 -0.00307 -0.00696 -1.12197 D21 -3.10480 -0.00021 -0.01236 -0.01939 -0.03173 -3.13653 D22 1.04372 -0.00022 -0.01445 -0.01620 -0.03065 1.01307 D23 -1.03528 -0.00004 -0.01105 -0.01893 -0.02997 -1.06526 D24 1.13177 -0.00008 -0.01088 -0.02054 -0.03141 1.10036 D25 -1.00289 -0.00009 -0.01297 -0.01735 -0.03033 -1.03322 D26 -3.08190 0.00009 -0.00957 -0.02008 -0.02965 -3.11155 D27 -0.93669 -0.00010 -0.01145 -0.01882 -0.03026 -0.96696 D28 -3.07135 -0.00011 -0.01354 -0.01563 -0.02919 -3.10054 D29 1.13283 0.00007 -0.01015 -0.01836 -0.02851 1.10432 D30 -0.03698 -0.00001 -0.00055 0.00295 0.00239 -0.03460 D31 2.09599 0.00014 -0.00124 0.00435 0.00308 2.09908 D32 -2.08831 0.00015 -0.00025 0.00385 0.00355 -2.08476 D33 -3.08004 -0.00028 -0.01776 -0.00536 -0.02310 -3.10315 D34 1.09644 0.00003 -0.01497 -0.00608 -0.02104 1.07540 D35 -0.99397 0.00000 -0.01711 -0.00326 -0.02039 -1.01436 D36 -0.96232 -0.00045 -0.01518 -0.00981 -0.02499 -0.98731 D37 -3.06902 -0.00014 -0.01240 -0.01053 -0.02292 -3.09194 D38 1.12376 -0.00017 -0.01454 -0.00772 -0.02227 1.10148 D39 1.16140 -0.00029 -0.01814 -0.00484 -0.02296 1.13843 D40 -0.94530 0.00002 -0.01535 -0.00555 -0.02090 -0.96620 D41 -3.03571 -0.00000 -0.01749 -0.00274 -0.02025 -3.05596 D42 2.98825 -0.00036 -0.00309 -0.01930 -0.02240 2.96585 D43 0.81998 -0.00006 -0.00743 -0.01182 -0.01927 0.80070 D44 -1.27607 -0.00047 -0.00607 -0.01716 -0.02320 -1.29927 D45 2.98266 -0.00005 0.00430 -0.02688 -0.02257 2.96009 D46 -1.20536 -0.00018 0.00373 -0.02804 -0.02424 -1.22960 D47 0.92082 -0.00062 0.00207 -0.02773 -0.02574 0.89508 Item Value Threshold Converged? Maximum Force 0.001201 0.002500 YES RMS Force 0.000308 0.001667 YES Maximum Displacement 0.087963 0.010000 NO RMS Displacement 0.021690 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360116 0.000000 3 C 2.251398 1.433333 0.000000 4 C 2.262608 2.369262 1.538679 0.000000 5 C 3.363375 3.485722 2.553281 1.522257 0.000000 6 C 4.230491 4.712664 3.921438 2.544410 1.527846 7 O 1.331932 2.428489 3.559347 3.507711 4.488112 8 O 2.448721 1.362805 2.474508 3.694815 4.721715 9 O 3.444846 2.393622 1.227281 2.471465 3.119500 10 O 1.357704 2.295854 2.372647 1.457478 2.454729 11 O 3.338242 3.444411 2.896532 2.380296 1.413869 12 O 5.355003 5.737911 4.902997 3.737855 2.351169 13 H 2.974946 3.088669 2.179912 1.095143 2.160327 14 H 4.159923 3.972695 2.747453 2.107924 1.103317 15 H 4.723126 5.164037 4.246455 2.820164 2.173898 16 H 3.910737 4.687971 4.209374 2.772503 2.156278 17 H 1.880244 3.183906 4.092643 3.668694 4.512070 18 H 3.174329 1.870283 2.438198 3.891296 4.818760 19 H 4.253739 4.413855 3.820115 3.201883 1.915724 20 H 5.975188 6.503529 5.743818 4.471142 3.203319 6 7 8 9 10 6 C 0.000000 7 O 5.131492 0.000000 8 O 6.025009 3.037650 0.000000 9 O 4.560247 4.720695 2.965515 0.000000 10 O 3.011725 2.278954 3.609040 3.563235 0.000000 11 O 2.411755 4.284007 4.489854 3.488545 2.821988 12 O 1.427438 6.217625 6.964698 5.360042 4.259838 13 H 2.763202 4.141871 4.359029 2.858594 2.064851 14 H 2.151088 5.384937 5.091706 2.860003 3.369458 15 H 1.100815 5.667093 6.500463 4.789068 3.429850 16 H 1.098924 4.570354 6.008857 5.071339 2.663041 17 H 4.862703 0.974213 3.966648 5.306557 2.249102 18 H 6.234876 3.949997 0.976357 2.494527 4.147925 19 H 2.425270 5.109306 5.424653 4.290074 3.636901 20 H 1.965019 6.717082 7.760921 6.268338 4.810725 11 12 13 14 15 11 O 0.000000 12 O 2.713590 0.000000 13 H 3.332909 4.063662 0.000000 14 H 2.082764 2.623180 2.456953 0.000000 15 H 3.364138 2.097912 2.591256 2.462718 0.000000 16 H 2.690265 2.094029 3.070055 3.059284 1.788973 17 H 4.372355 5.951622 4.223824 5.507361 5.385381 18 H 4.640689 7.097533 4.498813 4.977534 6.664467 19 H 0.972593 2.186060 4.038514 2.386240 3.444681 20 H 3.544885 0.968328 4.705109 3.542078 2.417996 16 17 18 19 20 16 H 0.000000 17 H 4.132177 0.000000 18 H 6.384289 4.845326 0.000000 19 H 2.780621 5.095533 5.543740 0.000000 20 H 2.298205 6.325497 7.956864 2.979394 0.000000 Framework group C1[X(C6H8O6)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464435 1.050546 -0.091974 2 6 0 1.941876 -0.212494 0.071410 3 6 0 0.917101 -1.116721 -0.360625 4 6 0 -0.253150 -0.229682 -0.820200 5 6 0 -1.532382 -0.475178 -0.032443 6 6 0 -2.696510 0.400485 -0.493241 7 8 0 2.056782 2.210541 0.186560 8 8 0 3.148596 -0.597475 0.574257 9 8 0 0.943374 -2.343713 -0.364852 10 8 0 0.220950 1.135400 -0.630403 11 8 0 -1.261968 -0.242638 1.335705 12 8 0 -3.780498 0.077815 0.377640 13 1 0 -0.438126 -0.360784 -1.891617 14 1 0 -1.794669 -1.531906 -0.210879 15 1 0 -2.946496 0.188733 -1.544174 16 1 0 -2.412596 1.458200 -0.402321 17 1 0 1.429293 2.928768 -0.012180 18 1 0 3.119301 -1.573369 0.580966 19 1 0 -2.130395 -0.249944 1.773561 20 1 0 -4.492431 0.719109 0.237816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6231225 0.6204121 0.5101067 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 756.9647504533 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -684.730019210 A.U. after 12 cycles Convg = 0.4646D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001319917 RMS 0.000275419 Step number 7 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.23D-01 RLast= 1.27D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00423 0.00444 0.00816 0.01417 0.02050 Eigenvalues --- 0.02353 0.03100 0.03306 0.03429 0.03876 Eigenvalues --- 0.04018 0.04270 0.04902 0.04998 0.05891 Eigenvalues --- 0.06062 0.06400 0.07513 0.08960 0.10958 Eigenvalues --- 0.13443 0.15793 0.15954 0.16095 0.16127 Eigenvalues --- 0.16521 0.17314 0.19599 0.21750 0.22470 Eigenvalues --- 0.24326 0.24864 0.25024 0.25119 0.27619 Eigenvalues --- 0.28885 0.34213 0.34364 0.34595 0.34645 Eigenvalues --- 0.36867 0.41111 0.42086 0.46967 0.51441 Eigenvalues --- 0.51485 0.55375 0.60744 0.70439 0.76717 Eigenvalues --- 0.77522 0.90818 0.93182 0.961721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.03591 0.12915 -0.04029 -0.08758 -0.04489 DIIS coeff's: -0.01345 0.02117 Cosine: 0.847 > 0.500 Length: 1.146 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.00915336 RMS(Int)= 0.00008437 Iteration 2 RMS(Cart)= 0.00008271 RMS(Int)= 0.00001280 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001280 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57025 -0.00032 -0.00246 0.00108 -0.00137 2.56888 R2 2.51699 -0.00132 0.00060 -0.00069 -0.00009 2.51690 R3 2.56569 -0.00040 0.00081 0.00096 0.00175 2.56744 R4 2.70861 -0.00034 0.00012 0.00084 0.00098 2.70959 R5 2.57533 -0.00121 0.00123 -0.00008 0.00115 2.57648 R6 2.90768 -0.00046 0.00019 -0.00003 0.00016 2.90784 R7 2.31922 0.00001 -0.00171 0.00100 -0.00071 2.31851 R8 2.87665 0.00019 -0.00029 0.00026 -0.00003 2.87662 R9 2.75423 -0.00051 0.00163 -0.00032 0.00129 2.75552 R10 2.06952 0.00006 -0.00014 0.00028 0.00015 2.06967 R11 2.88721 -0.00014 0.00060 -0.00022 0.00037 2.88758 R12 2.67183 0.00009 -0.00036 -0.00013 -0.00049 2.67134 R13 2.08497 -0.00007 0.00022 -0.00017 0.00005 2.08502 R14 2.69747 0.00006 -0.00031 0.00060 0.00029 2.69776 R15 2.08024 0.00003 -0.00026 0.00021 -0.00004 2.08020 R16 2.07667 -0.00017 -0.00017 -0.00024 -0.00041 2.07626 R17 1.84100 -0.00107 -0.00047 -0.00060 -0.00107 1.83992 R18 1.84505 -0.00101 -0.00018 -0.00078 -0.00096 1.84408 R19 1.83793 0.00013 0.00042 0.00015 0.00057 1.83850 R20 1.82987 0.00000 0.00024 -0.00011 0.00013 1.83000 A1 2.24916 -0.00012 0.00123 -0.00093 0.00031 2.24947 A2 2.01216 -0.00017 -0.00010 -0.00059 -0.00069 2.01147 A3 2.02174 0.00029 -0.00114 0.00151 0.00037 2.02211 A4 1.87407 -0.00007 0.00100 -0.00060 0.00043 1.87450 A5 2.23633 0.00007 0.00116 0.00054 0.00169 2.23802 A6 2.17254 0.00001 -0.00217 0.00003 -0.00216 2.17038 A7 1.84430 0.00018 -0.00018 0.00085 0.00069 1.84500 A8 2.23501 -0.00021 -0.00042 -0.00121 -0.00165 2.23336 A9 2.20385 0.00003 0.00062 0.00035 0.00095 2.20480 A10 1.97316 0.00026 0.00036 0.00148 0.00185 1.97502 A11 1.82725 -0.00024 -0.00063 -0.00052 -0.00117 1.82608 A12 1.93014 -0.00009 -0.00003 -0.00111 -0.00114 1.92900 A13 1.93587 -0.00001 0.00029 -0.00114 -0.00083 1.93503 A14 1.92307 -0.00005 0.00074 0.00025 0.00100 1.92407 A15 1.86970 0.00011 -0.00090 0.00097 0.00009 1.86978 A16 1.97338 -0.00001 -0.00062 -0.00053 -0.00115 1.97223 A17 1.88968 0.00017 0.00086 0.00053 0.00139 1.89107 A18 1.84475 0.00006 -0.00058 0.00174 0.00116 1.84591 A19 1.92124 -0.00014 -0.00007 -0.00040 -0.00047 1.92076 A20 1.89550 -0.00000 0.00000 0.00088 0.00089 1.89639 A21 1.93852 -0.00008 0.00039 -0.00224 -0.00184 1.93668 A22 1.83905 0.00001 0.00055 0.00060 0.00115 1.84020 A23 1.92913 0.00010 -0.00014 0.00045 0.00030 1.92943 A24 1.90693 -0.00004 -0.00040 0.00010 -0.00031 1.90662 A25 1.94606 -0.00004 0.00027 -0.00100 -0.00071 1.94535 A26 1.94259 -0.00006 -0.00018 -0.00082 -0.00097 1.94162 A27 1.89949 0.00004 -0.00015 0.00068 0.00054 1.90003 A28 1.88910 -0.00029 -0.00015 -0.00132 -0.00146 1.88764 A29 1.83208 -0.00028 0.00048 -0.00244 -0.00196 1.83012 A30 1.86610 0.00030 -0.00002 0.00089 0.00081 1.86691 A31 1.83758 0.00018 -0.00040 0.00015 -0.00025 1.83733 A32 1.89707 0.00004 -0.00044 0.00050 0.00006 1.89713 D1 3.12865 0.00002 0.00017 0.00050 0.00066 3.12932 D2 0.01019 0.00003 0.00083 0.00157 0.00241 0.01260 D3 -0.03083 -0.00002 -0.00044 0.00007 -0.00038 -0.03121 D4 3.13390 -0.00001 0.00021 0.00113 0.00137 3.13526 D5 -3.09950 0.00004 0.00084 0.00212 0.00296 -3.09654 D6 0.06006 0.00008 0.00143 0.00258 0.00402 0.06408 D7 0.04255 0.00004 -0.00089 -0.00059 -0.00150 0.04105 D8 -3.11452 -0.00000 -0.00139 -0.00100 -0.00239 -3.11692 D9 0.00589 0.00001 0.00148 0.00050 0.00200 0.00789 D10 -3.12928 0.00001 0.00058 0.00228 0.00288 -3.12640 D11 3.12541 -0.00000 0.00089 -0.00051 0.00040 3.12581 D12 -0.00976 -0.00000 -0.00001 0.00128 0.00128 -0.00848 D13 3.09239 -0.00016 -0.00251 -0.00569 -0.00820 3.08418 D14 -0.02242 -0.00014 -0.00178 -0.00445 -0.00623 -0.02866 D15 -2.09157 0.00003 -0.00213 0.00008 -0.00205 -2.09362 D16 0.01757 0.00001 -0.00199 -0.00083 -0.00280 0.01477 D17 2.02590 -0.00003 -0.00336 -0.00049 -0.00386 2.02204 D18 1.04374 0.00003 -0.00126 -0.00166 -0.00292 1.04082 D19 -3.13029 0.00001 -0.00112 -0.00257 -0.00367 -3.13396 D20 -1.12197 -0.00003 -0.00249 -0.00224 -0.00473 -1.12670 D21 -3.13653 -0.00003 0.00193 0.00266 0.00459 -3.13195 D22 1.01307 0.00002 0.00182 0.00314 0.00495 1.01802 D23 -1.06526 -0.00000 0.00122 0.00456 0.00578 -1.05948 D24 1.10036 0.00011 0.00230 0.00314 0.00544 1.10580 D25 -1.03322 0.00016 0.00219 0.00362 0.00580 -1.02742 D26 -3.11155 0.00013 0.00159 0.00503 0.00663 -3.10492 D27 -0.96696 0.00001 0.00274 0.00248 0.00522 -0.96174 D28 -3.10054 0.00006 0.00263 0.00296 0.00559 -3.09495 D29 1.10432 0.00004 0.00203 0.00438 0.00641 1.11073 D30 -0.03460 -0.00003 0.00174 0.00084 0.00258 -0.03201 D31 2.09908 0.00014 0.00196 0.00167 0.00363 2.10271 D32 -2.08476 0.00013 0.00251 0.00192 0.00442 -2.08034 D33 -3.10315 0.00005 0.00580 0.00440 0.01020 -3.09295 D34 1.07540 0.00004 0.00521 0.00499 0.01020 1.08560 D35 -1.01436 -0.00005 0.00573 0.00382 0.00954 -1.00481 D36 -0.98731 0.00016 0.00642 0.00444 0.01086 -0.97645 D37 -3.09194 0.00015 0.00583 0.00503 0.01086 -3.08108 D38 1.10148 0.00007 0.00636 0.00385 0.01020 1.11169 D39 1.13843 -0.00002 0.00688 0.00198 0.00887 1.14730 D40 -0.96620 -0.00003 0.00629 0.00257 0.00887 -0.95733 D41 -3.05596 -0.00011 0.00682 0.00140 0.00821 -3.04775 D42 2.96585 -0.00009 -0.00927 -0.00859 -0.01787 2.94798 D43 0.80070 -0.00011 -0.00902 -0.00803 -0.01706 0.78364 D44 -1.29927 0.00004 -0.00927 -0.00742 -0.01667 -1.31594 D45 2.96009 -0.00031 -0.00882 -0.02538 -0.03420 2.92589 D46 -1.22960 -0.00021 -0.00854 -0.02502 -0.03353 -1.26313 D47 0.89508 -0.00024 -0.00855 -0.02543 -0.03401 0.86107 Item Value Threshold Converged? Maximum Force 0.001320 0.002500 YES RMS Force 0.000275 0.001667 YES Maximum Displacement 0.041175 0.010000 NO RMS Displacement 0.009149 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359392 0.000000 3 C 2.251605 1.433854 0.000000 4 C 2.264579 2.370358 1.538762 0.000000 5 C 3.366289 3.488902 2.554901 1.522242 0.000000 6 C 4.234983 4.715993 3.922062 2.543596 1.528044 7 O 1.331884 2.427971 3.559591 3.509584 4.491348 8 O 2.449624 1.363415 2.474103 3.695835 4.725032 9 O 3.444160 2.392810 1.226903 2.471799 3.121076 10 O 1.358632 2.295525 2.372171 1.458161 2.454568 11 O 3.342194 3.452356 2.902778 2.381269 1.413610 12 O 5.355149 5.740527 4.905986 3.738048 2.352477 13 H 2.975112 3.087514 2.179217 1.095222 2.161096 14 H 4.161652 3.973915 2.747732 2.108820 1.103344 15 H 4.734064 5.170311 4.248235 2.823973 2.174270 16 H 3.913145 4.689486 4.207305 2.766837 2.156064 17 H 1.878823 3.181957 4.091206 3.668888 4.512211 18 H 3.172918 1.869097 2.434872 3.888744 4.816931 19 H 4.253710 4.422389 3.829381 3.201320 1.915539 20 H 5.962764 6.496366 5.742136 4.467473 3.201624 6 7 8 9 10 6 C 0.000000 7 O 5.137320 0.000000 8 O 6.029125 3.039406 0.000000 9 O 4.560514 4.719857 2.962194 0.000000 10 O 3.013154 2.279965 3.610012 3.562809 0.000000 11 O 2.411315 4.287745 4.499554 3.494947 2.819594 12 O 1.427591 6.216938 6.968417 5.365456 4.256377 13 H 2.760740 4.141651 4.357529 2.859705 2.065561 14 H 2.151942 5.386917 5.091747 2.860309 3.370134 15 H 1.100792 5.680565 6.506229 4.788003 3.440620 16 H 1.098707 4.575247 6.012732 5.069224 2.659729 17 H 4.866378 0.973646 3.967231 5.304386 2.248600 18 H 6.233497 3.950018 0.975847 2.488329 4.145798 19 H 2.417722 5.107106 5.437143 4.303877 3.628327 20 H 1.965242 6.700284 7.754316 6.272769 4.796901 11 12 13 14 15 11 O 0.000000 12 O 2.708408 0.000000 13 H 3.333963 4.065604 0.000000 14 H 2.081274 2.629821 2.461389 0.000000 15 H 3.363633 2.097534 2.594174 2.460779 0.000000 16 H 2.694113 2.093317 3.058566 3.059311 1.789125 17 H 4.369912 5.946428 4.223378 5.507160 5.399301 18 H 4.644999 7.096870 4.495359 4.972372 6.663818 19 H 0.972894 2.173869 4.037780 2.391116 3.436867 20 H 3.527988 0.968396 4.707989 3.552773 2.429957 16 17 18 19 20 16 H 0.000000 17 H 4.134795 0.000000 18 H 6.382857 4.843675 0.000000 19 H 2.775209 5.084448 5.553215 0.000000 20 H 2.286738 6.303220 7.948332 2.952259 0.000000 Framework group C1[X(C6H8O6)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464552 1.051610 -0.092096 2 6 0 1.944018 -0.209985 0.070498 3 6 0 0.919411 -1.116712 -0.358415 4 6 0 -0.253224 -0.232914 -0.818432 5 6 0 -1.532987 -0.479083 -0.031777 6 6 0 -2.698578 0.390787 -0.500437 7 8 0 2.055850 2.212772 0.183556 8 8 0 3.151875 -0.595410 0.571925 9 8 0 0.948769 -2.343264 -0.358623 10 8 0 0.218805 1.133538 -0.628085 11 8 0 -1.267987 -0.238599 1.335788 12 8 0 -3.780916 0.080891 0.377357 13 1 0 -0.435975 -0.364731 -1.890224 14 1 0 -1.791430 -1.537890 -0.203547 15 1 0 -2.952176 0.165480 -1.547657 16 1 0 -2.414192 1.449268 -0.423633 17 1 0 1.424966 2.928282 -0.011426 18 1 0 3.118022 -1.570591 0.584297 19 1 0 -2.139491 -0.230727 1.768157 20 1 0 -4.480039 0.739272 0.252646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6239736 0.6197871 0.5096281 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 756.8465505033 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -684.730046674 A.U. after 10 cycles Convg = 0.8646D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001641510 RMS 0.000279604 Step number 8 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 7.62D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00332 0.00437 0.00578 0.01447 0.02067 Eigenvalues --- 0.02355 0.03115 0.03309 0.03434 0.03829 Eigenvalues --- 0.04018 0.04281 0.04888 0.05061 0.05886 Eigenvalues --- 0.06103 0.06430 0.07509 0.09062 0.10963 Eigenvalues --- 0.13447 0.15837 0.15970 0.16098 0.16146 Eigenvalues --- 0.17026 0.17824 0.19846 0.21738 0.22548 Eigenvalues --- 0.24502 0.24947 0.25089 0.25333 0.27607 Eigenvalues --- 0.28928 0.34211 0.34366 0.34591 0.34633 Eigenvalues --- 0.36948 0.41182 0.42081 0.48460 0.51461 Eigenvalues --- 0.51778 0.55819 0.60321 0.68477 0.76673 Eigenvalues --- 0.82942 0.90516 0.93340 0.971431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.66987 -0.57873 -0.09882 -0.02103 -0.01977 DIIS coeff's: 0.06103 -0.01228 -0.00027 Cosine: 0.981 > 0.500 Length: 1.164 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00711191 RMS(Int)= 0.00009934 Iteration 2 RMS(Cart)= 0.00009271 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000490 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56888 0.00017 -0.00047 0.00063 0.00016 2.56904 R2 2.51690 -0.00121 -0.00211 -0.00029 -0.00240 2.51450 R3 2.56744 -0.00105 -0.00103 -0.00029 -0.00132 2.56612 R4 2.70959 -0.00067 -0.00083 -0.00038 -0.00121 2.70838 R5 2.57648 -0.00164 -0.00194 -0.00049 -0.00243 2.57405 R6 2.90784 -0.00050 -0.00147 -0.00045 -0.00193 2.90591 R7 2.31851 0.00050 0.00015 0.00042 0.00057 2.31908 R8 2.87662 0.00009 -0.00011 0.00052 0.00042 2.87704 R9 2.75552 -0.00085 -0.00161 -0.00057 -0.00218 2.75334 R10 2.06967 0.00003 0.00005 0.00015 0.00021 2.06987 R11 2.88758 -0.00006 0.00002 0.00017 0.00019 2.88777 R12 2.67134 0.00010 0.00015 -0.00010 0.00005 2.67138 R13 2.08502 -0.00005 -0.00018 -0.00000 -0.00019 2.08483 R14 2.69776 0.00010 0.00045 0.00018 0.00062 2.69838 R15 2.08020 -0.00000 -0.00002 -0.00009 -0.00011 2.08008 R16 2.07626 -0.00008 -0.00031 -0.00011 -0.00042 2.07584 R17 1.83992 -0.00049 -0.00227 0.00043 -0.00184 1.83808 R18 1.84408 -0.00045 -0.00252 0.00070 -0.00182 1.84226 R19 1.83850 -0.00006 0.00034 -0.00019 0.00015 1.83866 R20 1.83000 -0.00010 0.00016 -0.00030 -0.00013 1.82987 A1 2.24947 0.00001 -0.00054 0.00070 0.00016 2.24963 A2 2.01147 -0.00003 -0.00102 0.00045 -0.00056 2.01091 A3 2.02211 0.00002 0.00155 -0.00117 0.00038 2.02248 A4 1.87450 -0.00019 0.00001 -0.00051 -0.00050 1.87401 A5 2.23802 -0.00001 0.00048 0.00034 0.00082 2.23884 A6 2.17038 0.00021 -0.00051 0.00016 -0.00036 2.17003 A7 1.84500 0.00002 0.00044 0.00001 0.00045 1.84545 A8 2.23336 0.00001 -0.00118 0.00020 -0.00097 2.23239 A9 2.20480 -0.00003 0.00074 -0.00021 0.00053 2.20533 A10 1.97502 0.00000 0.00153 -0.00029 0.00123 1.97625 A11 1.82608 0.00002 -0.00063 0.00060 -0.00003 1.82605 A12 1.92900 -0.00002 -0.00106 0.00007 -0.00098 1.92801 A13 1.93503 0.00001 -0.00113 0.00094 -0.00019 1.93484 A14 1.92407 -0.00003 0.00047 -0.00064 -0.00017 1.92390 A15 1.86978 0.00000 0.00070 -0.00061 0.00009 1.86987 A16 1.97223 0.00006 -0.00171 0.00067 -0.00105 1.97118 A17 1.89107 0.00001 0.00055 0.00002 0.00057 1.89164 A18 1.84591 -0.00002 0.00159 -0.00115 0.00044 1.84636 A19 1.92076 -0.00005 -0.00022 0.00000 -0.00021 1.92055 A20 1.89639 -0.00003 0.00084 -0.00027 0.00057 1.89695 A21 1.93668 0.00004 -0.00103 0.00073 -0.00031 1.93637 A22 1.84020 -0.00006 0.00128 -0.00047 0.00081 1.84101 A23 1.92943 0.00007 -0.00012 0.00043 0.00031 1.92974 A24 1.90662 0.00002 -0.00021 0.00035 0.00014 1.90676 A25 1.94535 -0.00003 -0.00056 -0.00071 -0.00127 1.94408 A26 1.94162 0.00002 -0.00063 0.00032 -0.00033 1.94129 A27 1.90003 -0.00001 0.00028 0.00009 0.00037 1.90040 A28 1.88764 0.00003 0.00123 0.00013 0.00136 1.88900 A29 1.83012 0.00001 -0.00027 0.00091 0.00064 1.83076 A30 1.86691 0.00018 0.00121 -0.00059 0.00063 1.86754 A31 1.83733 -0.00008 -0.00030 -0.00138 -0.00168 1.83565 A32 1.89713 -0.00001 -0.00078 0.00032 -0.00046 1.89668 D1 3.12932 -0.00001 0.00024 -0.00053 -0.00029 3.12902 D2 0.01260 -0.00001 0.00130 -0.00029 0.00100 0.01360 D3 -0.03121 -0.00003 -0.00015 -0.00138 -0.00153 -0.03274 D4 3.13526 -0.00003 0.00091 -0.00113 -0.00024 3.13503 D5 -3.09654 0.00003 0.00191 0.00109 0.00300 -3.09355 D6 0.06408 0.00005 0.00233 0.00192 0.00425 0.06833 D7 0.04105 0.00003 -0.00068 0.00098 0.00031 0.04136 D8 -3.11692 0.00001 -0.00103 0.00027 -0.00077 -3.11768 D9 0.00789 0.00002 0.00091 0.00112 0.00202 0.00991 D10 -3.12640 -0.00002 0.00121 0.00007 0.00128 -3.12512 D11 3.12581 0.00001 -0.00006 0.00089 0.00081 3.12662 D12 -0.00848 -0.00002 0.00024 -0.00016 0.00007 -0.00841 D13 3.08418 -0.00009 -0.00519 -0.00312 -0.00830 3.07588 D14 -0.02866 -0.00009 -0.00399 -0.00282 -0.00681 -0.03546 D15 -2.09362 -0.00004 -0.00033 -0.00194 -0.00227 -2.09589 D16 0.01477 -0.00001 -0.00127 -0.00056 -0.00183 0.01295 D17 2.02204 0.00000 -0.00128 -0.00093 -0.00220 2.01984 D18 1.04082 -0.00000 -0.00063 -0.00092 -0.00155 1.03927 D19 -3.13396 0.00003 -0.00157 0.00046 -0.00111 -3.13508 D20 -1.12670 0.00004 -0.00158 0.00010 -0.00148 -1.12818 D21 -3.13195 0.00005 0.00297 0.00113 0.00410 -3.12785 D22 1.01802 0.00007 0.00398 0.00067 0.00465 1.02268 D23 -1.05948 0.00003 0.00406 0.00043 0.00449 -1.05499 D24 1.10580 0.00001 0.00354 -0.00008 0.00346 1.10926 D25 -1.02742 0.00003 0.00455 -0.00053 0.00402 -1.02340 D26 -3.10492 -0.00001 0.00463 -0.00077 0.00385 -3.10107 D27 -0.96174 0.00001 0.00308 0.00050 0.00358 -0.95816 D28 -3.09495 0.00003 0.00409 0.00005 0.00414 -3.09081 D29 1.11073 -0.00000 0.00417 -0.00019 0.00397 1.11470 D30 -0.03201 -0.00002 0.00114 -0.00019 0.00095 -0.03106 D31 2.10271 0.00001 0.00197 0.00034 0.00231 2.10502 D32 -2.08034 -0.00001 0.00231 -0.00028 0.00205 -2.07830 D33 -3.09295 -0.00001 0.00431 -0.00066 0.00364 -3.08930 D34 1.08560 0.00002 0.00428 0.00023 0.00451 1.09012 D35 -1.00481 -0.00002 0.00414 -0.00037 0.00378 -1.00104 D36 -0.97645 -0.00001 0.00369 -0.00018 0.00350 -0.97294 D37 -3.08108 0.00003 0.00366 0.00072 0.00438 -3.07671 D38 1.11169 -0.00001 0.00353 0.00011 0.00364 1.11533 D39 1.14730 -0.00001 0.00281 0.00054 0.00335 1.15065 D40 -0.95733 0.00003 0.00278 0.00144 0.00422 -0.95311 D41 -3.04775 -0.00002 0.00264 0.00084 0.00349 -3.04426 D42 2.94798 0.00003 -0.00895 0.00003 -0.00891 2.93907 D43 0.78364 -0.00001 -0.00704 -0.00081 -0.00785 0.77580 D44 -1.31594 0.00003 -0.00726 -0.00094 -0.00821 -1.32415 D45 2.92589 -0.00018 -0.02167 -0.01611 -0.03778 2.88811 D46 -1.26313 -0.00016 -0.02132 -0.01626 -0.03760 -1.30073 D47 0.86107 -0.00018 -0.02184 -0.01642 -0.03825 0.82282 Item Value Threshold Converged? Maximum Force 0.001642 0.002500 YES RMS Force 0.000280 0.001667 YES Maximum Displacement 0.040482 0.010000 NO RMS Displacement 0.007107 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359475 0.000000 3 C 2.250737 1.433213 0.000000 4 C 2.263609 2.369430 1.537742 0.000000 5 C 3.366500 3.490090 2.555269 1.522462 0.000000 6 C 4.236116 4.717239 3.921430 2.542982 1.528144 7 O 1.330615 2.426999 3.557518 3.507399 4.490409 8 O 2.449029 1.362129 2.472171 3.693483 4.725178 9 O 3.443458 2.391926 1.227206 2.471452 3.121686 10 O 1.357934 2.294596 2.370429 1.457007 2.453651 11 O 3.343295 3.457415 2.906975 2.381962 1.413636 12 O 5.355488 5.742885 4.907533 3.738517 2.353536 13 H 2.973471 3.085234 2.177686 1.095330 2.161247 14 H 4.160745 3.973157 2.746788 2.109278 1.103245 15 H 4.737694 5.171894 4.247334 2.825395 2.174541 16 H 3.914236 4.690890 4.206071 2.764302 2.156091 17 H 1.877887 3.180961 4.089472 3.667731 4.510878 18 H 3.171664 1.867740 2.433348 3.886327 4.815313 19 H 4.253010 4.427774 3.834453 3.200474 1.914452 20 H 5.948578 6.487324 5.737989 4.463298 3.198540 6 7 8 9 10 6 C 0.000000 7 O 5.138115 0.000000 8 O 6.029561 3.038943 0.000000 9 O 4.559727 4.717923 2.959580 0.000000 10 O 3.013425 2.278569 3.608097 3.561494 0.000000 11 O 2.411239 4.286979 4.504919 3.500224 2.817371 12 O 1.427920 6.216023 6.970563 5.368041 4.255141 13 H 2.758205 4.138740 4.353539 2.859059 2.064710 14 H 2.152377 5.384873 5.089388 2.859311 3.369197 15 H 1.100733 5.684565 6.506116 4.785432 3.445112 16 H 1.098488 4.576628 6.014011 5.068060 2.658822 17 H 4.867496 0.972670 3.965985 5.302800 2.248645 18 H 6.231997 3.948395 0.974883 2.486136 4.143324 19 H 2.413052 5.103945 5.444354 4.312054 3.622891 20 H 1.965178 6.681047 7.744171 6.273761 4.783828 11 12 13 14 15 11 O 0.000000 12 O 2.707384 0.000000 13 H 3.334437 4.065449 0.000000 14 H 2.081001 2.633039 2.463419 0.000000 15 H 3.363578 2.096887 2.593915 2.460074 0.000000 16 H 2.695690 2.093206 3.052139 3.059356 1.789134 17 H 4.365872 5.944093 4.222694 5.505393 5.405576 18 H 4.647644 7.097004 4.492771 4.968405 6.661855 19 H 0.972975 2.168563 4.036190 2.392858 3.432140 20 H 3.511903 0.968325 4.709257 3.560111 2.442760 16 17 18 19 20 16 H 0.000000 17 H 4.136280 0.000000 18 H 6.382085 4.841312 0.000000 19 H 2.771208 5.076447 5.558582 0.000000 20 H 2.274488 6.281510 7.938832 2.929192 0.000000 Framework group C1[X(C6H8O6)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463817 1.052119 -0.092312 2 6 0 1.945395 -0.208826 0.069776 3 6 0 0.920942 -1.116192 -0.355997 4 6 0 -0.252094 -0.234688 -0.815984 5 6 0 -1.532619 -0.481126 -0.030226 6 6 0 -2.698912 0.384462 -0.505352 7 8 0 2.053417 2.213209 0.181142 8 8 0 3.153070 -0.593123 0.569006 9 8 0 0.952006 -2.343003 -0.354221 10 8 0 0.217963 1.131358 -0.626683 11 8 0 -1.271364 -0.233889 1.336882 12 8 0 -3.782121 0.080549 0.373995 13 1 0 -0.433878 -0.367805 -1.887890 14 1 0 -1.788123 -1.541262 -0.197491 15 1 0 -2.952879 0.151142 -1.550663 16 1 0 -2.415589 1.443527 -0.436185 17 1 0 1.421604 2.927709 -0.009616 18 1 0 3.117620 -1.567163 0.588681 19 1 0 -2.145200 -0.218830 1.764508 20 1 0 -4.466502 0.757377 0.268265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6256574 0.6196671 0.5095683 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 756.9930703758 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -684.730069578 A.U. after 11 cycles Convg = 0.4914D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000647824 RMS 0.000126004 Step number 9 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 7.09D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00298 0.00439 0.00526 0.01434 0.02060 Eigenvalues --- 0.02367 0.03115 0.03307 0.03436 0.03822 Eigenvalues --- 0.04018 0.04301 0.04878 0.05082 0.05874 Eigenvalues --- 0.06102 0.06424 0.07509 0.09074 0.10968 Eigenvalues --- 0.13448 0.15958 0.16059 0.16108 0.16175 Eigenvalues --- 0.17041 0.17816 0.19996 0.21802 0.22604 Eigenvalues --- 0.24404 0.25036 0.25128 0.25629 0.27565 Eigenvalues --- 0.28930 0.34155 0.34317 0.34583 0.34617 Eigenvalues --- 0.35334 0.41114 0.42044 0.44988 0.51441 Eigenvalues --- 0.51585 0.55309 0.60615 0.69538 0.76660 Eigenvalues --- 0.84589 0.89854 0.94250 0.986651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.76709 -1.03598 0.13699 0.05631 0.03681 DIIS coeff's: 0.05365 -0.02168 0.01212 -0.00531 Cosine: 0.970 > 0.500 Length: 1.413 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00329545 RMS(Int)= 0.00002895 Iteration 2 RMS(Cart)= 0.00002866 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56904 0.00031 0.00113 -0.00025 0.00088 2.56991 R2 2.51450 -0.00007 -0.00130 0.00029 -0.00101 2.51349 R3 2.56612 -0.00043 -0.00114 -0.00015 -0.00129 2.56483 R4 2.70838 -0.00019 -0.00085 -0.00002 -0.00087 2.70751 R5 2.57405 -0.00065 -0.00171 -0.00029 -0.00200 2.57205 R6 2.90591 -0.00009 -0.00107 -0.00004 -0.00112 2.90480 R7 2.31908 0.00033 0.00095 -0.00027 0.00067 2.31976 R8 2.87704 0.00003 0.00073 -0.00040 0.00033 2.87737 R9 2.75334 -0.00031 -0.00177 -0.00001 -0.00177 2.75157 R10 2.06987 0.00002 0.00021 -0.00007 0.00014 2.07002 R11 2.88777 -0.00003 -0.00006 0.00006 0.00001 2.88778 R12 2.67138 0.00002 0.00013 -0.00009 0.00005 2.67143 R13 2.08483 0.00001 -0.00017 0.00013 -0.00003 2.08480 R14 2.69838 0.00011 0.00031 0.00031 0.00062 2.69900 R15 2.08008 -0.00000 0.00000 -0.00008 -0.00008 2.08001 R16 2.07584 -0.00001 -0.00015 0.00000 -0.00015 2.07569 R17 1.83808 0.00041 -0.00034 0.00040 0.00007 1.83815 R18 1.84226 0.00045 -0.00026 0.00039 0.00014 1.84240 R19 1.83866 -0.00003 -0.00018 0.00022 0.00004 1.83870 R20 1.82987 -0.00006 -0.00025 0.00008 -0.00017 1.82970 A1 2.24963 -0.00001 -0.00011 -0.00005 -0.00016 2.24948 A2 2.01091 -0.00000 -0.00001 -0.00027 -0.00028 2.01063 A3 2.02248 0.00001 0.00010 0.00033 0.00043 2.02292 A4 1.87401 -0.00012 -0.00085 0.00028 -0.00057 1.87344 A5 2.23884 -0.00012 -0.00004 -0.00061 -0.00065 2.23819 A6 2.17003 0.00024 0.00089 0.00033 0.00122 2.17125 A7 1.84545 -0.00000 0.00037 -0.00013 0.00024 1.84569 A8 2.23239 0.00012 -0.00007 0.00038 0.00031 2.23269 A9 2.20533 -0.00011 -0.00031 -0.00026 -0.00056 2.20477 A10 1.97625 -0.00010 0.00010 -0.00044 -0.00034 1.97590 A11 1.82605 0.00005 0.00028 -0.00013 0.00016 1.82621 A12 1.92801 0.00004 -0.00024 0.00017 -0.00007 1.92794 A13 1.93484 0.00005 0.00042 0.00021 0.00063 1.93547 A14 1.92390 -0.00003 -0.00066 -0.00019 -0.00085 1.92305 A15 1.86987 -0.00001 0.00016 0.00044 0.00060 1.87046 A16 1.97118 0.00013 0.00056 -0.00002 0.00054 1.97172 A17 1.89164 -0.00003 0.00003 0.00008 0.00010 1.89175 A18 1.84636 -0.00006 -0.00016 -0.00035 -0.00051 1.84584 A19 1.92055 -0.00007 -0.00015 -0.00032 -0.00047 1.92008 A20 1.89695 -0.00003 -0.00012 0.00003 -0.00009 1.89686 A21 1.93637 0.00006 -0.00015 0.00060 0.00045 1.93682 A22 1.84101 -0.00004 -0.00020 0.00058 0.00039 1.84140 A23 1.92974 0.00002 0.00052 -0.00041 0.00011 1.92986 A24 1.90676 0.00001 0.00039 -0.00014 0.00025 1.90701 A25 1.94408 0.00000 -0.00090 0.00033 -0.00056 1.94352 A26 1.94129 0.00002 -0.00007 0.00009 0.00002 1.94131 A27 1.90040 -0.00002 0.00026 -0.00044 -0.00018 1.90022 A28 1.88900 -0.00002 0.00035 0.00004 0.00039 1.88939 A29 1.83076 0.00002 0.00068 -0.00007 0.00061 1.83137 A30 1.86754 0.00008 0.00016 0.00024 0.00041 1.86795 A31 1.83565 -0.00002 -0.00079 0.00012 -0.00067 1.83498 A32 1.89668 0.00003 0.00028 -0.00018 0.00010 1.89678 D1 3.12902 -0.00001 -0.00038 0.00011 -0.00027 3.12876 D2 0.01360 -0.00002 -0.00020 0.00005 -0.00016 0.01344 D3 -0.03274 -0.00000 -0.00092 0.00037 -0.00055 -0.03329 D4 3.13503 -0.00001 -0.00074 0.00031 -0.00044 3.13459 D5 -3.09355 0.00002 0.00101 0.00049 0.00149 -3.09205 D6 0.06833 0.00001 0.00155 0.00023 0.00178 0.07011 D7 0.04136 0.00001 0.00095 0.00021 0.00116 0.04252 D8 -3.11768 0.00001 0.00049 0.00043 0.00091 -3.11677 D9 0.00991 -0.00000 0.00049 -0.00075 -0.00026 0.00965 D10 -3.12512 0.00000 0.00013 0.00111 0.00123 -3.12389 D11 3.12662 -0.00000 0.00030 -0.00070 -0.00040 3.12622 D12 -0.00841 0.00000 -0.00006 0.00116 0.00109 -0.00731 D13 3.07588 -0.00003 -0.00282 -0.00084 -0.00366 3.07222 D14 -0.03546 -0.00003 -0.00259 -0.00091 -0.00350 -0.03897 D15 -2.09589 -0.00004 -0.00072 0.00093 0.00021 -2.09568 D16 0.01295 0.00001 0.00004 0.00085 0.00089 0.01384 D17 2.01984 0.00004 0.00026 0.00137 0.00163 2.02148 D18 1.03927 -0.00004 -0.00036 -0.00089 -0.00125 1.03803 D19 -3.13508 0.00000 0.00040 -0.00096 -0.00057 -3.13564 D20 -1.12818 0.00004 0.00062 -0.00044 0.00018 -1.12800 D21 -3.12785 0.00003 0.00293 0.00019 0.00312 -3.12473 D22 1.02268 0.00005 0.00274 0.00054 0.00329 1.02597 D23 -1.05499 0.00003 0.00299 -0.00001 0.00298 -1.05201 D24 1.10926 -0.00001 0.00223 0.00049 0.00272 1.11198 D25 -1.02340 0.00001 0.00204 0.00085 0.00289 -1.02051 D26 -3.10107 -0.00001 0.00229 0.00029 0.00258 -3.09848 D27 -0.95816 -0.00001 0.00219 -0.00006 0.00213 -0.95603 D28 -3.09081 0.00001 0.00200 0.00030 0.00229 -3.08852 D29 1.11470 -0.00002 0.00225 -0.00026 0.00198 1.11669 D30 -0.03106 -0.00001 -0.00056 -0.00065 -0.00121 -0.03227 D31 2.10502 -0.00007 -0.00003 -0.00115 -0.00118 2.10384 D32 -2.07830 -0.00008 -0.00049 -0.00098 -0.00148 -2.07977 D33 -3.08930 -0.00001 -0.00016 -0.00068 -0.00084 -3.09015 D34 1.09012 -0.00001 0.00074 -0.00120 -0.00046 1.08966 D35 -1.00104 -0.00000 -0.00015 -0.00032 -0.00047 -1.00150 D36 -0.97294 -0.00001 0.00014 -0.00082 -0.00067 -0.97361 D37 -3.07671 -0.00000 0.00105 -0.00134 -0.00029 -3.07700 D38 1.11533 -0.00000 0.00016 -0.00046 -0.00030 1.11503 D39 1.15065 0.00000 -0.00022 -0.00025 -0.00047 1.15018 D40 -0.95311 0.00001 0.00069 -0.00078 -0.00009 -0.95320 D41 -3.04426 0.00001 -0.00020 0.00011 -0.00010 -3.04436 D42 2.93907 0.00011 0.00153 0.00275 0.00429 2.94336 D43 0.77580 0.00001 0.00092 0.00293 0.00385 0.77964 D44 -1.32415 0.00005 0.00126 0.00271 0.00398 -1.32017 D45 2.88811 -0.00008 -0.01515 -0.00567 -0.02081 2.86730 D46 -1.30073 -0.00008 -0.01512 -0.00562 -0.02075 -1.32147 D47 0.82282 -0.00008 -0.01546 -0.00589 -0.02135 0.80147 Item Value Threshold Converged? Maximum Force 0.000648 0.002500 YES RMS Force 0.000126 0.001667 YES Maximum Displacement 0.019330 0.010000 NO RMS Displacement 0.003298 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359939 0.000000 3 C 2.250258 1.432755 0.000000 4 C 2.262639 2.368810 1.537152 0.000000 5 C 3.365588 3.489319 2.554633 1.522638 0.000000 6 C 4.237568 4.718109 3.921091 2.543589 1.528148 7 O 1.330080 2.426847 3.556490 3.505983 4.488947 8 O 2.448106 1.361071 2.471630 3.692098 4.723565 9 O 3.443516 2.391999 1.227562 2.470873 3.120142 10 O 1.357248 2.294204 2.369366 1.456068 2.453564 11 O 3.341754 3.457538 2.908370 2.382216 1.413660 12 O 5.357105 5.743881 4.907541 3.739521 2.354143 13 H 2.973523 3.085326 2.177171 1.095406 2.160845 14 H 4.158658 3.970382 2.744316 2.109025 1.103227 15 H 4.739284 5.172328 4.246211 2.825955 2.174596 16 H 3.917623 4.693877 4.207234 2.765402 2.156218 17 H 1.877703 3.181164 4.088822 3.666828 4.509627 18 H 3.171436 1.867299 2.434003 3.886169 4.814008 19 H 4.253235 4.428023 3.834573 3.200798 1.914022 20 H 5.943081 6.482756 5.735260 4.462118 3.196696 6 7 8 9 10 6 C 0.000000 7 O 5.139740 0.000000 8 O 6.029380 3.037555 0.000000 9 O 4.557641 4.717506 2.960314 0.000000 10 O 3.015876 2.277843 3.606449 3.560609 0.000000 11 O 2.410867 4.284004 4.504484 3.501686 2.816233 12 O 1.428248 6.217783 6.970523 5.365948 4.257804 13 H 2.757319 4.138559 4.352963 2.858248 2.064398 14 H 2.152299 5.382339 5.085704 2.855221 3.368487 15 H 1.100693 5.686725 6.505422 4.782163 3.447804 16 H 1.098407 4.580409 6.016022 5.067749 2.662760 17 H 4.869638 0.972707 3.964735 5.302596 2.248666 18 H 6.231766 3.947338 0.974956 2.488012 4.142603 19 H 2.413476 5.103621 5.443714 4.310782 3.624012 20 H 1.965470 6.673894 7.737934 6.271030 4.780802 11 12 13 14 15 11 O 0.000000 12 O 2.707860 0.000000 13 H 3.334282 4.065009 0.000000 14 H 2.081324 2.633319 2.463244 0.000000 15 H 3.363341 2.096748 2.592991 2.460097 0.000000 16 H 2.695270 2.093445 3.051395 3.059355 1.788924 17 H 4.361994 5.946171 4.223240 5.503587 5.408866 18 H 4.647256 7.096358 4.493861 4.964867 6.661339 19 H 0.972996 2.169325 4.035721 2.391165 3.432155 20 H 3.503324 0.968237 4.710274 3.562534 2.450319 16 17 18 19 20 16 H 0.000000 17 H 4.140279 0.000000 18 H 6.383992 4.840476 0.000000 19 H 2.772765 5.075780 5.556904 0.000000 20 H 2.268416 6.274194 7.933305 2.920282 0.000000 Framework group C1[X(C6H8O6)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464457 1.051449 -0.092950 2 6 0 1.945546 -0.210099 0.069784 3 6 0 0.920566 -1.116203 -0.355865 4 6 0 -0.251376 -0.234233 -0.815773 5 6 0 -1.531915 -0.479859 -0.029441 6 6 0 -2.699535 0.382831 -0.506586 7 8 0 2.054406 2.211782 0.180367 8 8 0 3.152176 -0.593646 0.569234 9 8 0 0.949578 -2.343419 -0.352893 10 8 0 0.219623 1.130692 -0.627955 11 8 0 -1.271331 -0.228356 1.337042 12 8 0 -3.783027 0.079159 0.373029 13 1 0 -0.434265 -0.368623 -1.887409 14 1 0 -1.785894 -1.540730 -0.194236 15 1 0 -2.953188 0.146814 -1.551326 16 1 0 -2.418127 1.442484 -0.439931 17 1 0 1.422875 2.926834 -0.009444 18 1 0 3.116103 -1.567646 0.592917 19 1 0 -2.145337 -0.217143 1.764485 20 1 0 -4.460030 0.764995 0.279342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6263872 0.6196475 0.5096576 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 757.0786613657 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) SCF Done: E(RB+HF-LYP) = -684.730075726 A.U. after 9 cycles Convg = 0.6289D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000389272 RMS 0.000077063 Step number 10 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.95D+00 RLast= 3.88D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00265 0.00437 0.00479 0.01219 0.02028 Eigenvalues --- 0.02370 0.03093 0.03299 0.03428 0.03819 Eigenvalues --- 0.04018 0.04290 0.04895 0.05077 0.05877 Eigenvalues --- 0.06102 0.06426 0.07520 0.08949 0.10974 Eigenvalues --- 0.13451 0.15872 0.16012 0.16105 0.16171 Eigenvalues --- 0.17056 0.17739 0.19510 0.21929 0.22709 Eigenvalues --- 0.23617 0.25011 0.25132 0.25537 0.27719 Eigenvalues --- 0.28894 0.34214 0.34383 0.34597 0.34632 Eigenvalues --- 0.37223 0.41143 0.42092 0.46101 0.51429 Eigenvalues --- 0.51543 0.55546 0.60990 0.73500 0.76623 Eigenvalues --- 0.79515 0.90956 0.94627 0.972001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.43915 -0.43451 -0.09952 0.10067 0.00946 DIIS coeff's: -0.00222 -0.00406 -0.01014 0.00266 -0.00148 Cosine: 0.976 > 0.500 Length: 1.358 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00164228 RMS(Int)= 0.00000725 Iteration 2 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56991 0.00011 0.00046 -0.00020 0.00025 2.57016 R2 2.51349 0.00039 0.00021 0.00018 0.00039 2.51388 R3 2.56483 0.00008 0.00004 -0.00006 -0.00001 2.56481 R4 2.70751 0.00009 0.00007 -0.00002 0.00005 2.70756 R5 2.57205 0.00019 -0.00011 0.00006 -0.00005 2.57200 R6 2.90480 0.00015 0.00002 0.00018 0.00020 2.90500 R7 2.31976 -0.00000 0.00023 -0.00018 0.00005 2.31980 R8 2.87737 -0.00004 0.00003 -0.00018 -0.00015 2.87722 R9 2.75157 0.00007 -0.00011 -0.00001 -0.00012 2.75145 R10 2.07002 -0.00001 0.00005 -0.00005 -0.00000 2.07002 R11 2.88778 -0.00003 -0.00001 -0.00010 -0.00011 2.88768 R12 2.67143 -0.00002 -0.00007 -0.00002 -0.00008 2.67135 R13 2.08480 0.00002 0.00005 0.00002 0.00006 2.08486 R14 2.69900 -0.00003 0.00023 -0.00018 0.00004 2.69904 R15 2.08001 0.00001 -0.00002 0.00006 0.00003 2.08004 R16 2.07569 0.00000 -0.00001 -0.00004 -0.00005 2.07564 R17 1.83815 0.00037 0.00060 0.00002 0.00062 1.83877 R18 1.84240 0.00037 0.00068 -0.00002 0.00065 1.84305 R19 1.83870 -0.00002 -0.00002 0.00000 -0.00002 1.83868 R20 1.82970 -0.00001 -0.00011 0.00006 -0.00006 1.82965 A1 2.24948 -0.00003 0.00012 -0.00030 -0.00018 2.24930 A2 2.01063 0.00007 0.00012 0.00013 0.00025 2.01088 A3 2.02292 -0.00003 -0.00024 0.00016 -0.00007 2.02284 A4 1.87344 -0.00002 -0.00016 -0.00000 -0.00017 1.87327 A5 2.23819 -0.00006 -0.00023 -0.00020 -0.00043 2.23775 A6 2.17125 0.00008 0.00040 0.00020 0.00060 2.17185 A7 1.84569 -0.00003 -0.00003 -0.00006 -0.00009 1.84560 A8 2.23269 0.00006 0.00029 0.00006 0.00035 2.23305 A9 2.20477 -0.00003 -0.00026 0.00000 -0.00026 2.20451 A10 1.97590 -0.00009 -0.00037 -0.00029 -0.00066 1.97525 A11 1.82621 0.00005 0.00024 -0.00002 0.00022 1.82643 A12 1.92794 0.00004 0.00011 0.00046 0.00057 1.92851 A13 1.93547 0.00001 0.00041 -0.00025 0.00016 1.93563 A14 1.92305 0.00000 -0.00039 0.00014 -0.00025 1.92281 A15 1.87046 -0.00002 0.00005 -0.00004 0.00001 1.87048 A16 1.97172 0.00004 0.00038 -0.00006 0.00033 1.97205 A17 1.89175 -0.00002 -0.00003 0.00005 0.00003 1.89177 A18 1.84584 -0.00002 -0.00052 0.00018 -0.00034 1.84550 A19 1.92008 -0.00001 -0.00015 0.00005 -0.00010 1.91998 A20 1.89686 -0.00001 -0.00011 0.00005 -0.00006 1.89680 A21 1.93682 0.00002 0.00043 -0.00029 0.00015 1.93697 A22 1.84140 -0.00004 -0.00006 -0.00003 -0.00010 1.84130 A23 1.92986 0.00003 0.00003 0.00026 0.00030 1.93015 A24 1.90701 -0.00001 0.00009 -0.00010 -0.00001 1.90700 A25 1.94352 0.00000 -0.00009 -0.00021 -0.00031 1.94321 A26 1.94131 0.00002 0.00017 -0.00004 0.00013 1.94144 A27 1.90022 -0.00001 -0.00013 0.00012 -0.00001 1.90021 A28 1.88939 -0.00003 -0.00015 -0.00028 -0.00042 1.88896 A29 1.83137 0.00003 0.00005 0.00012 0.00017 1.83154 A30 1.86795 -0.00007 -0.00018 -0.00007 -0.00025 1.86770 A31 1.83498 -0.00002 -0.00035 0.00008 -0.00027 1.83470 A32 1.89678 -0.00003 0.00017 -0.00042 -0.00025 1.89653 D1 3.12876 -0.00001 -0.00013 -0.00027 -0.00040 3.12835 D2 0.01344 -0.00002 -0.00015 -0.00033 -0.00048 0.01297 D3 -0.03329 -0.00001 -0.00027 -0.00036 -0.00063 -0.03391 D4 3.13459 -0.00001 -0.00028 -0.00042 -0.00070 3.13389 D5 -3.09205 0.00001 0.00050 0.00005 0.00055 -3.09150 D6 0.07011 -0.00000 0.00064 0.00014 0.00077 0.07088 D7 0.04252 -0.00000 0.00051 0.00034 0.00085 0.04337 D8 -3.11677 0.00000 0.00039 0.00027 0.00066 -3.11611 D9 0.00965 0.00001 -0.00008 0.00021 0.00013 0.00978 D10 -3.12389 -0.00000 0.00050 -0.00047 0.00003 -3.12386 D11 3.12622 0.00001 -0.00008 0.00026 0.00018 3.12640 D12 -0.00731 -0.00000 0.00050 -0.00042 0.00007 -0.00724 D13 3.07222 -0.00001 -0.00120 -0.00030 -0.00150 3.07072 D14 -0.03897 -0.00001 -0.00121 -0.00036 -0.00157 -0.04053 D15 -2.09568 -0.00001 -0.00009 0.00046 0.00037 -2.09531 D16 0.01384 -0.00001 0.00036 -0.00002 0.00034 0.01418 D17 2.02148 0.00002 0.00060 0.00014 0.00074 2.02222 D18 1.03803 0.00000 -0.00066 0.00113 0.00047 1.03850 D19 -3.13564 0.00000 -0.00020 0.00065 0.00044 -3.13520 D20 -1.12800 0.00003 0.00004 0.00081 0.00085 -1.12716 D21 -3.12473 0.00001 0.00062 -0.00056 0.00007 -3.12466 D22 1.02597 0.00001 0.00058 -0.00062 -0.00004 1.02592 D23 -1.05201 0.00001 0.00036 -0.00041 -0.00005 -1.05205 D24 1.11198 -0.00001 0.00028 -0.00017 0.00010 1.11208 D25 -1.02051 -0.00001 0.00023 -0.00024 -0.00001 -1.02052 D26 -3.09848 -0.00001 0.00002 -0.00003 -0.00001 -3.09849 D27 -0.95603 0.00000 0.00020 -0.00006 0.00014 -0.95589 D28 -3.08852 0.00000 0.00016 -0.00013 0.00003 -3.08849 D29 1.11669 0.00000 -0.00005 0.00008 0.00003 1.11672 D30 -0.03227 0.00001 -0.00050 -0.00018 -0.00068 -0.03295 D31 2.10384 -0.00006 -0.00057 -0.00068 -0.00125 2.10259 D32 -2.07977 -0.00006 -0.00077 -0.00067 -0.00145 -2.08122 D33 -3.09015 -0.00001 -0.00069 -0.00076 -0.00145 -3.09159 D34 1.08966 0.00000 -0.00056 -0.00062 -0.00118 1.08847 D35 -1.00150 -0.00000 -0.00048 -0.00087 -0.00135 -1.00286 D36 -0.97361 -0.00001 -0.00057 -0.00069 -0.00126 -0.97487 D37 -3.07700 -0.00000 -0.00044 -0.00056 -0.00100 -3.07799 D38 1.11503 -0.00001 -0.00036 -0.00081 -0.00117 1.11386 D39 1.15018 -0.00000 -0.00020 -0.00098 -0.00118 1.14900 D40 -0.95320 0.00001 -0.00007 -0.00085 -0.00092 -0.95411 D41 -3.04436 0.00000 0.00001 -0.00110 -0.00109 -3.04545 D42 2.94336 0.00005 0.00211 0.00171 0.00381 2.94717 D43 0.77964 0.00002 0.00174 0.00171 0.00345 0.78310 D44 -1.32017 0.00003 0.00170 0.00180 0.00350 -1.31667 D45 2.86730 -0.00004 -0.00729 -0.00205 -0.00933 2.85797 D46 -1.32147 -0.00003 -0.00733 -0.00187 -0.00920 -1.33068 D47 0.80147 -0.00002 -0.00745 -0.00189 -0.00934 0.79214 Item Value Threshold Converged? Maximum Force 0.000389 0.002500 YES RMS Force 0.000077 0.001667 YES Maximum Displacement 0.009918 0.010000 YES RMS Displacement 0.001644 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3599 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.3301 -DE/DX = 0.0004 ! ! R3 R(1,10) 1.3572 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4328 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.3611 -DE/DX = 0.0002 ! ! R6 R(3,4) 1.5372 -DE/DX = 0.0001 ! ! R7 R(3,9) 1.2276 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5226 -DE/DX = 0.0 ! ! R9 R(4,10) 1.4561 -DE/DX = 0.0001 ! ! R10 R(4,13) 1.0954 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5281 -DE/DX = 0.0 ! ! R12 R(5,11) 1.4137 -DE/DX = 0.0 ! ! R13 R(5,14) 1.1032 -DE/DX = 0.0 ! ! R14 R(6,12) 1.4282 -DE/DX = 0.0 ! ! R15 R(6,15) 1.1007 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0984 -DE/DX = 0.0 ! ! R17 R(7,17) 0.9727 -DE/DX = 0.0004 ! ! R18 R(8,18) 0.975 -DE/DX = 0.0004 ! ! R19 R(11,19) 0.973 -DE/DX = 0.0 ! ! R20 R(12,20) 0.9682 -DE/DX = 0.0 ! ! A1 A(2,1,7) 128.8855 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.2005 -DE/DX = 0.0001 ! ! A3 A(7,1,10) 115.9046 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.34 -DE/DX = 0.0 ! ! A5 A(1,2,8) 128.2386 -DE/DX = -0.0001 ! ! A6 A(3,2,8) 124.4034 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 105.7503 -DE/DX = 0.0 ! ! A8 A(2,3,9) 127.924 -DE/DX = 0.0001 ! ! A9 A(4,3,9) 126.324 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.2109 -DE/DX = -0.0001 ! ! A11 A(3,4,10) 104.6339 -DE/DX = 0.0001 ! ! A12 A(3,4,13) 110.463 -DE/DX = 0.0 ! ! A13 A(5,4,10) 110.8943 -DE/DX = 0.0 ! ! A14 A(5,4,13) 110.1828 -DE/DX = 0.0 ! ! A15 A(10,4,13) 107.1697 -DE/DX = 0.0 ! ! A16 A(4,5,6) 112.9714 -DE/DX = 0.0 ! ! A17 A(4,5,11) 108.3891 -DE/DX = 0.0 ! ! A18 A(4,5,14) 105.759 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.0126 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.6821 -DE/DX = 0.0 ! ! A21 A(11,5,14) 110.9715 -DE/DX = 0.0 ! ! A22 A(5,6,12) 105.5044 -DE/DX = 0.0 ! ! A23 A(5,6,15) 110.5726 -DE/DX = 0.0 ! ! A24 A(5,6,16) 109.2635 -DE/DX = 0.0 ! ! A25 A(12,6,15) 111.3553 -DE/DX = 0.0 ! ! A26 A(12,6,16) 111.2292 -DE/DX = 0.0 ! ! A27 A(15,6,16) 108.8746 -DE/DX = 0.0 ! ! A28 A(1,7,17) 108.2539 -DE/DX = 0.0 ! ! A29 A(2,8,18) 104.9297 -DE/DX = 0.0 ! ! A30 A(1,10,4) 107.0255 -DE/DX = -0.0001 ! ! A31 A(5,11,19) 105.1363 -DE/DX = 0.0 ! ! A32 A(6,12,20) 108.6772 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.2645 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 0.7703 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -1.9072 -DE/DX = 0.0 ! ! D4 D(10,1,2,8) 179.5986 -DE/DX = 0.0 ! ! D5 D(2,1,7,17) -177.1616 -DE/DX = 0.0 ! ! D6 D(10,1,7,17) 4.017 -DE/DX = 0.0 ! ! D7 D(2,1,10,4) 2.4361 -DE/DX = 0.0 ! ! D8 D(7,1,10,4) -178.5778 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5529 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -178.9856 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.1194 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.419 -DE/DX = 0.0 ! ! D13 D(1,2,8,18) 176.0252 -DE/DX = 0.0 ! ! D14 D(3,2,8,18) -2.2327 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -120.0736 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 0.7927 -DE/DX = 0.0 ! ! D17 D(2,3,4,13) 115.8221 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) 59.4745 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) -179.6592 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) -64.6298 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -179.0336 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) 58.7835 -DE/DX = 0.0 ! ! D23 D(3,4,5,14) -60.2755 -DE/DX = 0.0 ! ! D24 D(10,4,5,6) 63.7118 -DE/DX = 0.0 ! ! D25 D(10,4,5,11) -58.471 -DE/DX = 0.0 ! ! D26 D(10,4,5,14) -177.53 -DE/DX = 0.0 ! ! D27 D(13,4,5,6) -54.7766 -DE/DX = 0.0 ! ! D28 D(13,4,5,11) -176.9594 -DE/DX = 0.0 ! ! D29 D(13,4,5,14) 63.9816 -DE/DX = 0.0 ! ! D30 D(3,4,10,1) -1.8491 -DE/DX = 0.0 ! ! D31 D(5,4,10,1) 120.5411 -DE/DX = -0.0001 ! ! D32 D(13,4,10,1) -119.1622 -DE/DX = -0.0001 ! ! D33 D(4,5,6,12) -177.0523 -DE/DX = 0.0 ! ! D34 D(4,5,6,15) 62.4328 -DE/DX = 0.0 ! ! D35 D(4,5,6,16) -57.382 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -55.784 -DE/DX = 0.0 ! ! D37 D(11,5,6,15) -176.2989 -DE/DX = 0.0 ! ! D38 D(11,5,6,16) 63.8863 -DE/DX = 0.0 ! ! D39 D(14,5,6,12) 65.9007 -DE/DX = 0.0 ! ! D40 D(14,5,6,15) -54.6142 -DE/DX = 0.0 ! ! D41 D(14,5,6,16) -174.429 -DE/DX = 0.0 ! ! D42 D(4,5,11,19) 168.6421 -DE/DX = 0.0001 ! ! D43 D(6,5,11,19) 44.6702 -DE/DX = 0.0 ! ! D44 D(14,5,11,19) -75.6404 -DE/DX = 0.0 ! ! D45 D(5,6,12,20) 164.2842 -DE/DX = 0.0 ! ! D46 D(15,6,12,20) -75.7149 -DE/DX = 0.0 ! ! D47 D(16,6,12,20) 45.921 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359939 0.000000 3 C 2.250258 1.432755 0.000000 4 C 2.262639 2.368810 1.537152 0.000000 5 C 3.365588 3.489319 2.554633 1.522638 0.000000 6 C 4.237568 4.718109 3.921091 2.543589 1.528148 7 O 1.330080 2.426847 3.556490 3.505983 4.488947 8 O 2.448106 1.361071 2.471630 3.692098 4.723565 9 O 3.443516 2.391999 1.227562 2.470873 3.120142 10 O 1.357248 2.294204 2.369366 1.456068 2.453564 11 O 3.341754 3.457538 2.908370 2.382216 1.413660 12 O 5.357105 5.743881 4.907541 3.739521 2.354143 13 H 2.973523 3.085326 2.177171 1.095406 2.160845 14 H 4.158658 3.970382 2.744316 2.109025 1.103227 15 H 4.739284 5.172328 4.246211 2.825955 2.174596 16 H 3.917623 4.693877 4.207234 2.765402 2.156218 17 H 1.877703 3.181164 4.088822 3.666828 4.509627 18 H 3.171436 1.867299 2.434003 3.886169 4.814008 19 H 4.253235 4.428023 3.834573 3.200798 1.914022 20 H 5.943081 6.482756 5.735260 4.462118 3.196696 6 7 8 9 10 6 C 0.000000 7 O 5.139740 0.000000 8 O 6.029380 3.037555 0.000000 9 O 4.557641 4.717506 2.960314 0.000000 10 O 3.015876 2.277843 3.606449 3.560609 0.000000 11 O 2.410867 4.284004 4.504484 3.501686 2.816233 12 O 1.428248 6.217783 6.970523 5.365948 4.257804 13 H 2.757319 4.138559 4.352963 2.858248 2.064398 14 H 2.152299 5.382339 5.085704 2.855221 3.368487 15 H 1.100693 5.686725 6.505422 4.782163 3.447804 16 H 1.098407 4.580409 6.016022 5.067749 2.662760 17 H 4.869638 0.972707 3.964735 5.302596 2.248666 18 H 6.231766 3.947338 0.974956 2.488012 4.142603 19 H 2.413476 5.103621 5.443714 4.310782 3.624012 20 H 1.965470 6.673894 7.737934 6.271030 4.780802 11 12 13 14 15 11 O 0.000000 12 O 2.707860 0.000000 13 H 3.334282 4.065009 0.000000 14 H 2.081324 2.633319 2.463244 0.000000 15 H 3.363341 2.096748 2.592991 2.460097 0.000000 16 H 2.695270 2.093445 3.051395 3.059355 1.788924 17 H 4.361994 5.946171 4.223240 5.503587 5.408866 18 H 4.647256 7.096358 4.493861 4.964867 6.661339 19 H 0.972996 2.169325 4.035721 2.391165 3.432155 20 H 3.503324 0.968237 4.710274 3.562534 2.450319 16 17 18 19 20 16 H 0.000000 17 H 4.140279 0.000000 18 H 6.383992 4.840476 0.000000 19 H 2.772765 5.075780 5.556904 0.000000 20 H 2.268416 6.274194 7.933305 2.920282 0.000000 Framework group C1[X(C6H8O6)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464457 1.051449 -0.092950 2 6 0 1.945546 -0.210099 0.069784 3 6 0 0.920566 -1.116203 -0.355865 4 6 0 -0.251376 -0.234233 -0.815773 5 6 0 -1.531915 -0.479859 -0.029441 6 6 0 -2.699535 0.382831 -0.506586 7 8 0 2.054406 2.211782 0.180367 8 8 0 3.152176 -0.593646 0.569234 9 8 0 0.949578 -2.343419 -0.352893 10 8 0 0.219623 1.130692 -0.627955 11 8 0 -1.271331 -0.228356 1.337042 12 8 0 -3.783027 0.079159 0.373029 13 1 0 -0.434265 -0.368623 -1.887409 14 1 0 -1.785894 -1.540730 -0.194236 15 1 0 -2.953188 0.146814 -1.551326 16 1 0 -2.418127 1.442484 -0.439931 17 1 0 1.422875 2.926834 -0.009444 18 1 0 3.116103 -1.567646 0.592917 19 1 0 -2.145337 -0.217143 1.764485 20 1 0 -4.460030 0.764995 0.279342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6263872 0.6196475 0.5096576 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21755 -19.21028 -19.17131 -19.16966 -19.14766 Alpha occ. eigenvalues -- -19.12324 -10.32445 -10.26427 -10.26405 -10.25310 Alpha occ. eigenvalues -- -10.24987 -10.23396 -1.13755 -1.07220 -1.05207 Alpha occ. eigenvalues -- -1.04833 -1.01868 -1.01440 -0.79452 -0.78748 Alpha occ. eigenvalues -- -0.71898 -0.64861 -0.61545 -0.58960 -0.55198 Alpha occ. eigenvalues -- -0.54201 -0.52940 -0.51393 -0.48475 -0.48033 Alpha occ. eigenvalues -- -0.46042 -0.43006 -0.42536 -0.42337 -0.41348 Alpha occ. eigenvalues -- -0.39527 -0.38950 -0.37300 -0.36697 -0.34899 Alpha occ. eigenvalues -- -0.34451 -0.32563 -0.29633 -0.27492 -0.24657 Alpha occ. eigenvalues -- -0.20225 Alpha virt. eigenvalues -- -0.02392 0.04759 0.05298 0.08020 0.09069 Alpha virt. eigenvalues -- 0.10777 0.11298 0.12214 0.14871 0.15653 Alpha virt. eigenvalues -- 0.15850 0.18607 0.19928 0.21010 0.23058 Alpha virt. eigenvalues -- 0.24703 0.27056 0.28007 0.31780 0.37198 Alpha virt. eigenvalues -- 0.43153 0.46609 0.50627 0.52200 0.52405 Alpha virt. eigenvalues -- 0.54968 0.56026 0.57385 0.59254 0.60702 Alpha virt. eigenvalues -- 0.61717 0.64323 0.64845 0.65939 0.68385 Alpha virt. eigenvalues -- 0.70705 0.71795 0.73863 0.74310 0.76404 Alpha virt. eigenvalues -- 0.77586 0.79042 0.80670 0.82717 0.83261 Alpha virt. eigenvalues -- 0.85252 0.87791 0.88622 0.90973 0.93540 Alpha virt. eigenvalues -- 0.94269 0.94870 0.96895 0.97167 0.98115 Alpha virt. eigenvalues -- 1.01742 1.02798 1.03681 1.06416 1.06642 Alpha virt. eigenvalues -- 1.08566 1.12639 1.13456 1.15538 1.18426 Alpha virt. eigenvalues -- 1.20164 1.22194 1.26258 1.30231 1.32455 Alpha virt. eigenvalues -- 1.33840 1.35433 1.37324 1.38940 1.43188 Alpha virt. eigenvalues -- 1.44171 1.49210 1.53394 1.58719 1.62271 Alpha virt. eigenvalues -- 1.65049 1.67716 1.70044 1.70188 1.70567 Alpha virt. eigenvalues -- 1.71557 1.72742 1.74315 1.76236 1.77100 Alpha virt. eigenvalues -- 1.79290 1.81002 1.83963 1.85458 1.85562 Alpha virt. eigenvalues -- 1.90899 1.93083 1.94314 1.95680 1.98186 Alpha virt. eigenvalues -- 1.99855 2.02936 2.06218 2.08215 2.11305 Alpha virt. eigenvalues -- 2.12442 2.16646 2.18151 2.21531 2.25704 Alpha virt. eigenvalues -- 2.27675 2.30817 2.34501 2.37218 2.37485 Alpha virt. eigenvalues -- 2.39846 2.43006 2.44535 2.47743 2.50223 Alpha virt. eigenvalues -- 2.52919 2.56197 2.56388 2.61447 2.64183 Alpha virt. eigenvalues -- 2.69115 2.71302 2.75897 2.79489 2.80616 Alpha virt. eigenvalues -- 2.84304 2.87723 2.91137 2.93645 2.96891 Alpha virt. eigenvalues -- 3.01532 3.23604 3.26698 3.74464 3.82385 Alpha virt. eigenvalues -- 3.86124 4.06013 4.13198 4.22649 4.24966 Alpha virt. eigenvalues -- 4.35302 4.49725 4.59858 4.70035 4.91539 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.563001 2 C 0.229834 3 C 0.409657 4 C 0.008901 5 C 0.145867 6 C -0.057501 7 O -0.588525 8 O -0.655977 9 O -0.538221 10 O -0.518971 11 O -0.641272 12 O -0.632170 13 H 0.178246 14 H 0.157806 15 H 0.129011 16 H 0.143927 17 H 0.427213 18 H 0.419854 19 H 0.413574 20 H 0.405745 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.563001 2 C 0.229834 3 C 0.409657 4 C 0.187147 5 C 0.303673 6 C 0.215437 7 O -0.161312 8 O -0.236122 9 O -0.538221 10 O -0.518971 11 O -0.227698 12 O -0.226425 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2179.4573 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9368 Y= 3.9712 Z= -1.7094 Tot= 5.8473 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H8O6\MILO\26-Sep-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L-ascorbate_148575\\0,1\C,0.8213045958 ,-1.4437653164,-0.7069808573\C,-0.5027516155,-1.7540823212,-0.71034999 82\C,-1.2304779283,-0.5209633957,-0.6591752833\C,-0.1681990558,0.58987 37153,-0.6381992889\C,-0.2425440184,1.4679234496,0.603545165\C,0.80056 87988,2.5846762244,0.6076333486\O,1.8704880941,-2.2609199759,-0.731170 3201\O,-1.0789898551,-2.9870638791,-0.7251799043\O,-2.4475584117,-0.36 38764532,-0.6284063281\O,1.1037176642,-0.1162448617,-0.6995147024\O,-0 .0758096087,0.6460047386,1.7415624405\O,0.6362910166,3.2559790454,1.85 75364662\H,-0.2400922665,1.205603529,-1.5413174121\H,-1.2474212228,1.9 230280426,0.5889791375\H,0.6380773803,3.268813069,-0.2391713062\H,1.80 31668311,2.1443813005,0.521399263\H,2.678045614,-1.7216618548,-0.67451 44245\H,-2.0367105244,-2.817559918,-0.6575160016\H,0.0535819279,1.2622 80234,2.4833055884\H,1.4188364066,3.8021125498,2.0213754251\\Version=I A64L-G03RevC.02\State=1-A\HF=-684.7300757\RMSD=6.289e-09\RMSF=1.231e-0 4\Dipole=1.797985,1.4344252,-0.0443535\PG=C01 [X(C6H8O6)]\\@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 4 minutes 56.7 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 21:18:24 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-8073.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 9363. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 26-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------------ L-ascorbate_148575 ------------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.8213045958,-1.4437653164,-0.7069808573 C,0,-0.5027516155,-1.7540823212,-0.7103499982 C,0,-1.2304779283,-0.5209633957,-0.6591752833 C,0,-0.1681990558,0.5898737153,-0.6381992889 C,0,-0.2425440184,1.4679234496,0.603545165 C,0,0.8005687988,2.5846762244,0.6076333486 O,0,1.8704880941,-2.2609199759,-0.7311703201 O,0,-1.0789898551,-2.9870638791,-0.7251799043 O,0,-2.4475584117,-0.3638764532,-0.6284063281 O,0,1.1037176642,-0.1162448617,-0.6995147024 O,0,-0.0758096087,0.6460047386,1.7415624405 O,0,0.6362910166,3.2559790454,1.8575364662 H,0,-0.2400922665,1.205603529,-1.5413174121 H,0,-1.2474212228,1.9230280426,0.5889791375 H,0,0.6380773803,3.268813069,-0.2391713062 H,0,1.8031668311,2.1443813005,0.521399263 H,0,2.678045614,-1.7216618548,-0.6745144245 H,0,-2.0367105244,-2.817559918,-0.6575160016 H,0,0.0535819279,1.262280234,2.4833055884 H,0,1.4188364066,3.8021125498,2.0213754251 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359939 0.000000 3 C 2.250258 1.432755 0.000000 4 C 2.262639 2.368810 1.537152 0.000000 5 C 3.365588 3.489319 2.554633 1.522638 0.000000 6 C 4.237568 4.718109 3.921091 2.543589 1.528148 7 O 1.330080 2.426847 3.556490 3.505983 4.488947 8 O 2.448106 1.361071 2.471630 3.692098 4.723565 9 O 3.443516 2.391999 1.227562 2.470873 3.120142 10 O 1.357248 2.294204 2.369366 1.456068 2.453564 11 O 3.341754 3.457538 2.908370 2.382216 1.413660 12 O 5.357105 5.743881 4.907541 3.739521 2.354143 13 H 2.973523 3.085326 2.177171 1.095406 2.160845 14 H 4.158658 3.970382 2.744316 2.109025 1.103227 15 H 4.739284 5.172328 4.246211 2.825955 2.174596 16 H 3.917623 4.693877 4.207234 2.765402 2.156218 17 H 1.877703 3.181164 4.088822 3.666828 4.509627 18 H 3.171436 1.867299 2.434003 3.886169 4.814008 19 H 4.253235 4.428023 3.834573 3.200798 1.914022 20 H 5.943081 6.482756 5.735260 4.462118 3.196696 6 7 8 9 10 6 C 0.000000 7 O 5.139740 0.000000 8 O 6.029380 3.037555 0.000000 9 O 4.557641 4.717506 2.960314 0.000000 10 O 3.015876 2.277843 3.606449 3.560609 0.000000 11 O 2.410867 4.284004 4.504484 3.501686 2.816233 12 O 1.428248 6.217783 6.970523 5.365948 4.257804 13 H 2.757319 4.138559 4.352963 2.858248 2.064398 14 H 2.152299 5.382339 5.085704 2.855221 3.368487 15 H 1.100693 5.686725 6.505422 4.782163 3.447804 16 H 1.098407 4.580409 6.016022 5.067749 2.662760 17 H 4.869638 0.972707 3.964735 5.302596 2.248666 18 H 6.231766 3.947338 0.974956 2.488012 4.142603 19 H 2.413476 5.103621 5.443714 4.310782 3.624012 20 H 1.965470 6.673894 7.737934 6.271030 4.780802 11 12 13 14 15 11 O 0.000000 12 O 2.707860 0.000000 13 H 3.334282 4.065009 0.000000 14 H 2.081324 2.633319 2.463244 0.000000 15 H 3.363341 2.096748 2.592991 2.460097 0.000000 16 H 2.695270 2.093445 3.051395 3.059355 1.788924 17 H 4.361994 5.946171 4.223240 5.503587 5.408866 18 H 4.647256 7.096358 4.493861 4.964867 6.661339 19 H 0.972996 2.169325 4.035721 2.391165 3.432155 20 H 3.503324 0.968237 4.710274 3.562534 2.450319 16 17 18 19 20 16 H 0.000000 17 H 4.140279 0.000000 18 H 6.383992 4.840476 0.000000 19 H 2.772765 5.075780 5.556904 0.000000 20 H 2.268416 6.274194 7.933305 2.920282 0.000000 Framework group C1[X(C6H8O6)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464457 1.051449 -0.092950 2 6 0 1.945546 -0.210099 0.069784 3 6 0 0.920566 -1.116203 -0.355865 4 6 0 -0.251376 -0.234233 -0.815773 5 6 0 -1.531915 -0.479859 -0.029441 6 6 0 -2.699535 0.382831 -0.506586 7 8 0 2.054406 2.211782 0.180367 8 8 0 3.152176 -0.593646 0.569234 9 8 0 0.949578 -2.343419 -0.352893 10 8 0 0.219623 1.130692 -0.627955 11 8 0 -1.271331 -0.228356 1.337042 12 8 0 -3.783027 0.079159 0.373029 13 1 0 -0.434265 -0.368623 -1.887409 14 1 0 -1.785894 -1.540730 -0.194236 15 1 0 -2.953188 0.146814 -1.551326 16 1 0 -2.418127 1.442484 -0.439931 17 1 0 1.422875 2.926834 -0.009444 18 1 0 3.116103 -1.567646 0.592917 19 1 0 -2.145337 -0.217143 1.764485 20 1 0 -4.460030 0.764995 0.279342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6263872 0.6196475 0.5096576 148 basis functions, 228 primitive gaussians, 148 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 757.0786613657 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) SCF Done: E(RPBE+HF-PBE) = -680.283292857 A.U. after 13 cycles Convg = 0.3437D-08 -V/T = 2.0074 S**2 = 0.0000 NROrb= 148 NOA= 46 NOB= 46 NVA= 102 NVB= 102 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 54.2067 Anisotropy = 80.7602 XX= 34.0250 YX= -30.6286 ZX= -33.1753 XY= 6.3720 YY= 35.2834 ZY= -1.0942 XZ= -32.3072 YZ= -18.0970 ZZ= 93.3118 Eigenvalues: 10.4226 44.1507 108.0468 2 C Isotropic = 101.3709 Anisotropy = 69.7948 XX= 103.3759 YX= -5.4434 ZX= -20.2186 XY= -0.1438 YY= 61.8635 ZY= -0.7275 XZ= -19.8783 YZ= -1.8165 ZZ= 138.8735 Eigenvalues: 61.5760 94.6361 147.9008 3 C Isotropic = 37.3108 Anisotropy = 102.6050 XX= -16.0361 YX= 11.8688 ZX= -48.7805 XY= 13.1219 YY= 42.3877 ZY= 5.4555 XZ= -50.1652 YZ= 1.9591 ZZ= 85.5807 Eigenvalues: -38.2310 44.4492 105.7141 4 C Isotropic = 129.6326 Anisotropy = 32.3033 XX= 127.8799 YX= 8.4070 ZX= -6.1010 XY= 5.7059 YY= 148.8991 ZY= -1.1351 XZ= -3.5890 YZ= 8.5337 ZZ= 112.1187 Eigenvalues: 109.9418 127.7879 151.1681 5 C Isotropic = 141.5802 Anisotropy = 26.1086 XX= 136.6527 YX= 0.3998 ZX= -3.1364 XY= 3.6473 YY= 129.1607 ZY= -0.0708 XZ= 5.3916 YZ= 0.3346 ZZ= 158.9272 Eigenvalues: 128.6484 137.1063 158.9859 6 C Isotropic = 146.1709 Anisotropy = 43.9236 XX= 167.0353 YX= 2.6476 ZX= -10.4899 XY= 0.7061 YY= 125.8084 ZY= -2.4350 XZ= -20.4333 YZ= -7.9354 ZZ= 145.6690 Eigenvalues: 124.4044 138.6550 175.4533 7 O Isotropic = 234.5379 Anisotropy = 59.9219 XX= 210.4584 YX= 30.2648 ZX= -23.6853 XY= 22.0534 YY= 229.6815 ZY= 7.7216 XZ= -29.3719 YZ= 12.2854 ZZ= 263.4737 Eigenvalues: 182.7582 246.3696 274.4858 8 O Isotropic = 311.4464 Anisotropy = 70.0865 XX= 285.8190 YX= 8.0890 ZX= -31.0140 XY= -16.7771 YY= 302.9045 ZY= -9.1422 XZ= -28.4351 YZ= -3.1182 ZZ= 345.6156 Eigenvalues: 272.2332 303.9352 358.1707 9 O Isotropic = -116.7640 Anisotropy = 790.6725 XX= -116.7512 YX= 12.8617 ZX= -208.6736 XY= 32.0015 YY= -561.1761 ZY= 4.3587 XZ= -208.1537 YZ= -21.3124 ZZ= 327.6352 Eigenvalues: -562.3106 -198.3326 410.3510 10 O Isotropic = 235.0191 Anisotropy = 72.9774 XX= 276.4171 YX= -7.7817 ZX= 7.8544 XY= -38.5951 YY= 182.0405 ZY= -16.7209 XZ= 3.5716 YZ= -6.6100 ZZ= 246.5996 Eigenvalues: 175.2179 246.1687 283.6707 11 O Isotropic = 320.2765 Anisotropy = 30.7363 XX= 336.9134 YX= -8.5508 ZX= -9.1169 XY= 1.6996 YY= 315.6880 ZY= 20.1318 XZ= -7.5109 YZ= 0.9657 ZZ= 308.2281 Eigenvalues: 300.0949 319.9673 340.7674 12 O Isotropic = 328.6574 Anisotropy = 85.4704 XX= 356.3801 YX= -29.5955 ZX= -4.2780 XY= -36.3041 YY= 341.4916 ZY= -11.4020 XZ= 29.1034 YZ= -11.6072 ZZ= 288.1006 Eigenvalues: 285.1302 315.2044 385.6377 13 H Isotropic = 28.0753 Anisotropy = 6.5731 XX= 26.6280 YX= 0.6782 ZX= 0.0954 XY= 0.8643 YY= 25.7967 ZY= 2.1380 XZ= 0.0597 YZ= 1.9873 ZZ= 31.8012 Eigenvalues: 24.8655 26.9030 32.4574 14 H Isotropic = 27.8240 Anisotropy = 7.7040 XX= 26.7990 YX= 1.0725 ZX= 0.7337 XY= 1.2995 YY= 31.5713 ZY= 2.3261 XZ= 0.4991 YZ= 3.4523 ZZ= 25.1017 Eigenvalues: 23.9903 26.5217 32.9600 15 H Isotropic = 28.4271 Anisotropy = 6.8642 XX= 29.2063 YX= -0.2874 ZX= 0.4330 XY= 0.5158 YY= 23.3926 ZY= 0.1448 XZ= 1.7714 YZ= -0.0246 ZZ= 32.6823 Eigenvalues: 23.3902 28.8878 33.0032 16 H Isotropic = 28.2063 Anisotropy = 7.2056 XX= 30.5878 YX= 1.7304 ZX= -1.6920 XY= 0.7509 YY= 30.4801 ZY= -2.0232 XZ= -2.5394 YZ= -3.4037 ZZ= 23.5509 Eigenvalues: 22.2932 29.3157 33.0100 17 H Isotropic = 27.6742 Anisotropy = 13.1305 XX= 26.3051 YX= -3.9932 ZX= 1.2170 XY= -3.6795 YY= 34.8601 ZY= -0.9626 XZ= 0.8997 YZ= -0.8013 ZZ= 21.8573 Eigenvalues: 21.6183 24.9764 36.4278 18 H Isotropic = 29.1774 Anisotropy = 16.9055 XX= 27.2437 YX= -2.2559 ZX= 3.1073 XY= -1.8328 YY= 39.9107 ZY= -1.2838 XZ= 3.1706 YZ= -1.8720 ZZ= 20.3776 Eigenvalues: 19.1324 27.9520 40.4477 19 H Isotropic = 30.4373 Anisotropy = 20.2082 XX= 38.8991 YX= -0.4640 ZX= -7.4198 XY= -1.5815 YY= 18.7945 ZY= -2.1493 XZ= -6.9413 YZ= -0.5530 ZZ= 33.6182 Eigenvalues: 18.5104 28.8920 43.9094 20 H Isotropic = 32.3348 Anisotropy = 21.3725 XX= 39.2969 YX= -10.2314 ZX= -1.3853 XY= -9.9279 YY= 32.6294 ZY= -1.8770 XZ= -2.2078 YZ= -2.1837 ZZ= 25.0782 Eigenvalues: 22.5096 27.9117 46.5831 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18782 -19.18295 -19.13251 -19.13059 -19.10428 Alpha occ. eigenvalues -- -19.09672 -10.31640 -10.25805 -10.25664 -10.24216 Alpha occ. eigenvalues -- -10.23816 -10.22569 -1.17882 -1.10958 -1.08580 Alpha occ. eigenvalues -- -1.07617 -1.06072 -1.04281 -0.82491 -0.81952 Alpha occ. eigenvalues -- -0.74345 -0.66966 -0.63482 -0.60725 -0.56720 Alpha occ. eigenvalues -- -0.55552 -0.54872 -0.53104 -0.50100 -0.49319 Alpha occ. eigenvalues -- -0.46880 -0.43963 -0.43599 -0.43130 -0.41064 Alpha occ. eigenvalues -- -0.40462 -0.39890 -0.37078 -0.36323 -0.35204 Alpha occ. eigenvalues -- -0.34451 -0.32708 -0.29318 -0.26942 -0.25345 Alpha occ. eigenvalues -- -0.20091 Alpha virt. eigenvalues -- -0.01492 0.08745 0.09264 0.10115 0.11752 Alpha virt. eigenvalues -- 0.13097 0.14490 0.15812 0.18385 0.18956 Alpha virt. eigenvalues -- 0.19658 0.22077 0.23249 0.23792 0.25613 Alpha virt. eigenvalues -- 0.27954 0.30112 0.30612 0.34772 0.42866 Alpha virt. eigenvalues -- 0.49508 0.54573 0.68173 0.69244 0.71483 Alpha virt. eigenvalues -- 0.74595 0.74988 0.76322 0.76966 0.78785 Alpha virt. eigenvalues -- 0.80476 0.81970 0.84401 0.84932 0.88701 Alpha virt. eigenvalues -- 0.90460 0.93261 0.95466 0.97593 1.00165 Alpha virt. eigenvalues -- 1.01391 1.01676 1.05245 1.07439 1.09143 Alpha virt. eigenvalues -- 1.10144 1.14505 1.25061 1.27019 1.45975 Alpha virt. eigenvalues -- 1.48434 1.51510 1.52125 1.55025 1.58709 Alpha virt. eigenvalues -- 1.59591 1.60828 1.61879 1.62858 1.64290 Alpha virt. eigenvalues -- 1.64749 1.67848 1.69632 1.71671 1.75027 Alpha virt. eigenvalues -- 1.77932 1.78586 1.83539 1.94475 1.97366 Alpha virt. eigenvalues -- 2.00245 2.02474 2.05357 2.07640 2.09831 Alpha virt. eigenvalues -- 2.12751 2.14678 2.18602 2.23262 2.26028 Alpha virt. eigenvalues -- 2.27725 2.30518 2.35677 2.41472 2.41872 Alpha virt. eigenvalues -- 2.47193 2.52016 2.58749 2.60322 2.64328 Alpha virt. eigenvalues -- 2.66879 2.76746 2.78017 2.80992 2.83353 Alpha virt. eigenvalues -- 2.85101 3.06974 3.29269 3.32300 3.37899 Alpha virt. eigenvalues -- 3.62613 3.74498 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.656845 2 C 0.188285 3 C 0.399549 4 C -0.033036 5 C 0.070279 6 C -0.029925 7 O -0.488108 8 O -0.514847 9 O -0.517890 10 O -0.554576 11 O -0.482193 12 O -0.490753 13 H 0.218935 14 H 0.183242 15 H 0.133782 16 H 0.153940 17 H 0.293138 18 H 0.278188 19 H 0.266264 20 H 0.268881 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.656845 2 C 0.188285 3 C 0.399549 4 C 0.185899 5 C 0.253521 6 C 0.257797 7 O -0.194970 8 O -0.236659 9 O -0.517890 10 O -0.554576 11 O -0.215928 12 O -0.221872 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2179.4763 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1769 Y= 3.7030 Z= -1.7998 Tot= 5.8650 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H8O6\MILO\26-Sep-2006\0\\#T P BE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L-ascorbate_148575\\0,1 \C,0,0.8213045958,-1.4437653164,-0.7069808573\C,0,-0.5027516155,-1.754 0823212,-0.7103499982\C,0,-1.2304779283,-0.5209633957,-0.6591752833\C, 0,-0.1681990558,0.5898737153,-0.6381992889\C,0,-0.2425440184,1.4679234 496,0.603545165\C,0,0.8005687988,2.5846762244,0.6076333486\O,0,1.87048 80941,-2.2609199759,-0.7311703201\O,0,-1.0789898551,-2.9870638791,-0.7 251799043\O,0,-2.4475584117,-0.3638764532,-0.6284063281\O,0,1.10371766 42,-0.1162448617,-0.6995147024\O,0,-0.0758096087,0.6460047386,1.741562 4405\O,0,0.6362910166,3.2559790454,1.8575364662\H,0,-0.2400922665,1.20 5603529,-1.5413174121\H,0,-1.2474212228,1.9230280426,0.5889791375\H,0, 0.6380773803,3.268813069,-0.2391713062\H,0,1.8031668311,2.1443813005,0 .521399263\H,0,2.678045614,-1.7216618548,-0.6745144245\H,0,-2.03671052 44,-2.817559918,-0.6575160016\H,0,0.0535819279,1.262280234,2.483305588 4\H,0,1.4188364066,3.8021125498,2.0213754251\\Version=IA64L-G03RevC.02 \State=1-A\HF=-680.2832929\RMSD=3.437e-09\Dipole=1.7090599,1.5499102,- 0.0355436\PG=C01 [X(C6H8O6)]\\@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Tue Sep 26 21:19:20 2006.