Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-32245.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 32246. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ----------------------------- gamma_D_galactonolactone_6218 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.1766 0.2177 -0.4515 C 0.0374 1.3819 0.5687 O -1.0566 0.07 -0.9305 C 0.857 -1.076 0.0838 C -1.442 1.7963 0.4437 O 0.3543 1.058 1.9237 C -1.8993 0.8809 -0.56 C 0.876 -2.2761 -0.8928 O 2.2027 -0.7261 0.4162 O -1.5849 3.1658 0.0714 O -3.0285 0.8946 -1.0246 O 1.6021 -3.3689 -0.3355 H 0.7672 0.5527 -1.3119 H 0.709 2.1969 0.2836 H 0.3564 -1.4042 0.9988 H -2.0054 1.6218 1.3647 H 0.2268 1.8903 2.4256 H 1.3454 -1.9978 -1.8382 H -0.141 -2.6178 -1.0948 H 2.6096 -1.5281 0.8037 H -2.5493 3.3405 0.0733 H 1.5864 -4.0725 -1.0176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5542 estimate D2E/DX2 ! ! R2 R(1,3) 1.3312 estimate D2E/DX2 ! ! R3 R(1,4) 1.5566 estimate D2E/DX2 ! ! R4 R(1,13) 1.096 estimate D2E/DX2 ! ! R5 R(2,5) 1.5414 estimate D2E/DX2 ! ! R6 R(2,6) 1.4288 estimate D2E/DX2 ! ! R7 R(2,14) 1.0939 estimate D2E/DX2 ! ! R8 R(3,7) 1.2268 estimate D2E/DX2 ! ! R9 R(4,8) 1.5474 estimate D2E/DX2 ! ! R10 R(4,9) 1.4296 estimate D2E/DX2 ! ! R11 R(4,15) 1.0934 estimate D2E/DX2 ! ! R12 R(5,7) 1.4334 estimate D2E/DX2 ! ! R13 R(5,10) 1.4264 estimate D2E/DX2 ! ! R14 R(5,16) 1.0937 estimate D2E/DX2 ! ! R15 R(6,17) 0.9802 estimate D2E/DX2 ! ! R16 R(7,11) 1.2211 estimate D2E/DX2 ! ! R17 R(8,12) 1.4255 estimate D2E/DX2 ! ! R18 R(8,18) 1.0916 estimate D2E/DX2 ! ! R19 R(8,19) 1.0917 estimate D2E/DX2 ! ! R20 R(9,20) 0.9792 estimate D2E/DX2 ! ! R21 R(10,21) 0.9801 estimate D2E/DX2 ! ! R22 R(12,22) 0.9801 estimate D2E/DX2 ! ! A1 A(2,1,3) 103.6706 estimate D2E/DX2 ! ! A2 A(2,1,4) 115.846 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.5482 estimate D2E/DX2 ! ! A4 A(3,1,4) 115.8775 estimate D2E/DX2 ! ! A5 A(3,1,13) 104.5147 estimate D2E/DX2 ! ! A6 A(4,1,13) 106.7643 estimate D2E/DX2 ! ! A7 A(1,2,5) 103.5392 estimate D2E/DX2 ! ! A8 A(1,2,6) 115.6484 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.3918 estimate D2E/DX2 ! ! A10 A(5,2,6) 110.532 estimate D2E/DX2 ! ! A11 A(5,2,14) 111.5814 estimate D2E/DX2 ! ! A12 A(6,2,14) 106.2546 estimate D2E/DX2 ! ! A13 A(1,3,7) 117.0231 estimate D2E/DX2 ! ! A14 A(1,4,8) 115.6516 estimate D2E/DX2 ! ! A15 A(1,4,9) 106.7372 estimate D2E/DX2 ! ! A16 A(1,4,15) 109.7011 estimate D2E/DX2 ! ! A17 A(8,4,9) 108.9661 estimate D2E/DX2 ! ! A18 A(8,4,15) 107.5164 estimate D2E/DX2 ! ! A19 A(9,4,15) 108.0503 estimate D2E/DX2 ! ! A20 A(2,5,7) 101.0285 estimate D2E/DX2 ! ! A21 A(2,5,10) 112.0516 estimate D2E/DX2 ! ! A22 A(2,5,16) 112.5341 estimate D2E/DX2 ! ! A23 A(7,5,10) 113.4808 estimate D2E/DX2 ! ! A24 A(7,5,16) 108.8711 estimate D2E/DX2 ! ! A25 A(10,5,16) 108.7467 estimate D2E/DX2 ! ! A26 A(2,6,17) 105.3222 estimate D2E/DX2 ! ! A27 A(3,7,5) 114.4859 estimate D2E/DX2 ! ! A28 A(3,7,11) 121.8519 estimate D2E/DX2 ! ! A29 A(5,7,11) 123.6615 estimate D2E/DX2 ! ! A30 A(4,8,12) 110.7369 estimate D2E/DX2 ! ! A31 A(4,8,18) 110.742 estimate D2E/DX2 ! ! A32 A(4,8,19) 110.3705 estimate D2E/DX2 ! ! A33 A(12,8,18) 108.3612 estimate D2E/DX2 ! ! A34 A(12,8,19) 107.8725 estimate D2E/DX2 ! ! A35 A(18,8,19) 108.6709 estimate D2E/DX2 ! ! A36 A(4,9,20) 106.4207 estimate D2E/DX2 ! ! A37 A(5,10,21) 105.6174 estimate D2E/DX2 ! ! A38 A(8,12,22) 105.6704 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -2.4533 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 118.5983 estimate D2E/DX2 ! ! D3 D(3,1,2,14) -121.5216 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -130.545 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -9.4934 estimate D2E/DX2 ! ! D6 D(4,1,2,14) 110.3868 estimate D2E/DX2 ! ! D7 D(13,1,2,5) 108.6515 estimate D2E/DX2 ! ! D8 D(13,1,2,6) -130.2969 estimate D2E/DX2 ! ! D9 D(13,1,2,14) -10.4168 estimate D2E/DX2 ! ! D10 D(2,1,3,7) 5.0079 estimate D2E/DX2 ! ! D11 D(4,1,3,7) 133.0801 estimate D2E/DX2 ! ! D12 D(13,1,3,7) -109.7433 estimate D2E/DX2 ! ! D13 D(2,1,4,8) 174.5618 estimate D2E/DX2 ! ! D14 D(2,1,4,9) -64.0451 estimate D2E/DX2 ! ! D15 D(2,1,4,15) 52.7857 estimate D2E/DX2 ! ! D16 D(3,1,4,8) 52.7685 estimate D2E/DX2 ! ! D17 D(3,1,4,9) 174.1616 estimate D2E/DX2 ! ! D18 D(3,1,4,15) -69.0076 estimate D2E/DX2 ! ! D19 D(13,1,4,8) -63.1474 estimate D2E/DX2 ! ! D20 D(13,1,4,9) 58.2457 estimate D2E/DX2 ! ! D21 D(13,1,4,15) 175.0764 estimate D2E/DX2 ! ! D22 D(1,2,5,7) -0.234 estimate D2E/DX2 ! ! D23 D(1,2,5,10) -121.3603 estimate D2E/DX2 ! ! D24 D(1,2,5,16) 115.7186 estimate D2E/DX2 ! ! D25 D(6,2,5,7) -124.6783 estimate D2E/DX2 ! ! D26 D(6,2,5,10) 114.1954 estimate D2E/DX2 ! ! D27 D(6,2,5,16) -8.7257 estimate D2E/DX2 ! ! D28 D(14,2,5,7) 117.3154 estimate D2E/DX2 ! ! D29 D(14,2,5,10) -3.8109 estimate D2E/DX2 ! ! D30 D(14,2,5,16) -126.7319 estimate D2E/DX2 ! ! D31 D(1,2,6,17) 179.3864 estimate D2E/DX2 ! ! D32 D(5,2,6,17) -63.4107 estimate D2E/DX2 ! ! D33 D(14,2,6,17) 57.8091 estimate D2E/DX2 ! ! D34 D(1,3,7,5) -5.694 estimate D2E/DX2 ! ! D35 D(1,3,7,11) 174.0123 estimate D2E/DX2 ! ! D36 D(1,4,8,12) 175.9347 estimate D2E/DX2 ! ! D37 D(1,4,8,18) 55.6994 estimate D2E/DX2 ! ! D38 D(1,4,8,19) -64.6832 estimate D2E/DX2 ! ! D39 D(9,4,8,12) 55.7464 estimate D2E/DX2 ! ! D40 D(9,4,8,18) -64.4889 estimate D2E/DX2 ! ! D41 D(9,4,8,19) 175.1284 estimate D2E/DX2 ! ! D42 D(15,4,8,12) -61.128 estimate D2E/DX2 ! ! D43 D(15,4,8,18) 178.6367 estimate D2E/DX2 ! ! D44 D(15,4,8,19) 58.2541 estimate D2E/DX2 ! ! D45 D(1,4,9,20) 176.5824 estimate D2E/DX2 ! ! D46 D(8,4,9,20) -57.8724 estimate D2E/DX2 ! ! D47 D(15,4,9,20) 58.6615 estimate D2E/DX2 ! ! D48 D(2,5,7,3) 3.2875 estimate D2E/DX2 ! ! D49 D(2,5,7,11) -176.4128 estimate D2E/DX2 ! ! D50 D(10,5,7,3) 123.4003 estimate D2E/DX2 ! ! D51 D(10,5,7,11) -56.3 estimate D2E/DX2 ! ! D52 D(16,5,7,3) -115.3484 estimate D2E/DX2 ! ! D53 D(16,5,7,11) 64.9513 estimate D2E/DX2 ! ! D54 D(2,5,10,21) -176.6279 estimate D2E/DX2 ! ! D55 D(7,5,10,21) 69.7315 estimate D2E/DX2 ! ! D56 D(16,5,10,21) -51.5896 estimate D2E/DX2 ! ! D57 D(4,8,12,22) -178.6289 estimate D2E/DX2 ! ! D58 D(18,8,12,22) -56.9831 estimate D2E/DX2 ! ! D59 D(19,8,12,22) 60.4966 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 129 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554203 0.000000 3 O 1.331179 2.272778 0.000000 4 C 1.556647 2.635933 2.450303 0.000000 5 C 2.431713 1.541420 2.239882 3.696625 0.000000 6 O 2.525719 1.428762 3.333653 2.862149 2.441758 7 C 2.181964 2.296905 1.226773 3.441094 1.433351 8 C 2.627346 4.027430 3.039827 1.547368 4.872761 9 O 2.397654 3.025796 3.615303 1.429625 4.432504 10 O 3.473845 2.462004 3.296495 4.894476 1.426379 11 O 3.325553 3.489385 2.139441 4.495434 2.342211 12 O 3.861244 5.082909 4.387339 2.447116 6.045907 13 H 1.096048 2.181017 1.924763 2.146790 3.083705 14 H 2.177396 1.093871 3.019120 3.282331 2.193835 15 H 2.183176 2.837094 2.809276 1.093408 3.712894 16 H 3.167207 2.205493 2.928523 4.136685 1.093669 17 H 3.328335 1.934534 4.027905 3.831464 2.592616 18 H 2.863123 4.350449 3.296865 2.186855 5.231812 19 H 2.924853 4.335511 2.844220 2.182258 4.852202 20 H 3.246973 3.890956 4.359174 1.947885 5.253256 21 H 4.178256 3.282157 3.732551 5.577496 1.935940 22 H 4.551244 5.887803 4.914605 3.274770 6.763832 6 7 8 9 10 6 O 0.000000 7 C 3.358399 0.000000 8 C 4.395573 4.216598 0.000000 9 O 2.978616 4.512407 2.424070 0.000000 10 O 3.410914 2.391293 6.049792 5.441662 0.000000 11 O 4.490268 1.221120 5.031484 5.662864 2.905778 12 O 5.124298 5.510989 1.425488 2.812502 7.281816 13 H 3.300746 2.789855 2.861746 2.585018 3.778119 14 H 2.028012 3.040846 4.628124 3.285217 2.499155 15 H 2.630185 3.569275 2.146705 2.051357 5.051101 16 H 2.489686 2.065105 5.347186 4.911252 2.057518 17 H 0.980246 3.801710 5.365830 3.845441 3.232865 18 H 4.946927 4.522034 1.091590 2.726629 6.236665 19 H 4.782068 3.952029 1.091720 3.369656 6.074117 20 H 3.609528 5.290854 2.538304 0.979249 6.337412 21 H 4.130942 2.621679 6.649227 6.263890 0.980097 22 H 6.040807 6.074181 1.935793 3.692425 7.977221 11 12 13 14 15 11 O 0.000000 12 O 6.332041 0.000000 13 H 3.821881 4.126665 0.000000 14 H 4.168486 5.670894 2.291812 0.000000 15 H 4.564666 2.681822 3.055740 3.688327 0.000000 16 H 2.698946 6.388413 3.999309 2.977832 3.855990 17 H 4.846883 6.097074 4.006259 2.216909 3.592532 18 H 5.306498 2.050346 2.667650 4.743685 3.062524 19 H 4.547476 2.044281 3.305152 5.079746 2.470505 20 H 6.403150 2.387756 3.492840 4.214073 2.265022 21 H 2.723498 7.900461 4.548602 3.459562 5.640197 22 H 6.780076 0.980082 4.706397 6.462842 3.563509 16 17 18 19 20 16 H 0.000000 17 H 2.486025 0.000000 18 H 5.881151 5.877804 0.000000 19 H 5.243981 5.731619 1.773817 0.000000 20 H 5.615587 4.471438 2.966219 3.515331 0.000000 21 H 2.217537 3.917030 6.878951 6.531899 7.130989 22 H 7.141529 7.018484 2.244069 2.259651 3.292118 21 22 21 H 0.000000 22 H 8.558425 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172545 -0.016401 0.532752 2 6 0 0.888319 1.071333 0.205721 3 8 0 0.433079 -1.155384 0.204157 4 6 0 -1.584235 0.205135 -0.084665 5 6 0 2.107516 0.255559 -0.267615 6 8 0 0.508843 2.026769 -0.786500 7 6 0 1.606533 -1.081867 -0.145948 8 6 0 -2.598492 -0.942902 0.133603 9 8 0 -2.105103 1.402311 0.497825 10 8 0 3.261953 0.504969 0.532152 11 8 0 2.277961 -2.078500 -0.362831 12 8 0 -3.877297 -0.592972 -0.390059 13 1 0 -0.308891 -0.081042 1.618364 14 1 0 1.113438 1.642851 1.110842 15 1 0 -1.494236 0.364231 -1.162686 16 1 0 2.357880 0.445587 -1.315145 17 1 0 1.272531 2.636329 -0.864601 18 1 0 -2.710748 -1.162632 1.196940 19 1 0 -2.263646 -1.847978 -0.376854 20 1 0 -2.968355 1.567400 0.066005 21 1 0 3.985267 -0.012229 0.119946 22 1 0 -4.461306 -1.355204 -0.193854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7177102 0.5718732 0.4588588 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.7340355808 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -685.903487203 A.U. after 14 cycles Convg = 0.4365D-08 -V/T = 2.0076 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22010 -19.16703 -19.16004 -19.15938 -19.14762 Alpha occ. eigenvalues -- -19.11836 -10.30533 -10.27078 -10.25741 -10.25394 Alpha occ. eigenvalues -- -10.25085 -10.24108 -1.19489 -1.04380 -1.03751 Alpha occ. eigenvalues -- -1.03045 -1.01395 -1.01171 -0.80744 -0.78841 Alpha occ. eigenvalues -- -0.72360 -0.65539 -0.63190 -0.58375 -0.57202 Alpha occ. eigenvalues -- -0.54535 -0.51911 -0.50418 -0.49597 -0.49042 Alpha occ. eigenvalues -- -0.48007 -0.46559 -0.43878 -0.42662 -0.41011 Alpha occ. eigenvalues -- -0.39959 -0.39298 -0.37025 -0.35479 -0.34477 Alpha occ. eigenvalues -- -0.32828 -0.30140 -0.29589 -0.28995 -0.28105 Alpha occ. eigenvalues -- -0.26941 -0.25075 Alpha virt. eigenvalues -- -0.00281 0.04428 0.05733 0.07863 0.08428 Alpha virt. eigenvalues -- 0.10952 0.11293 0.13643 0.14871 0.15644 Alpha virt. eigenvalues -- 0.15935 0.18096 0.18490 0.19617 0.20878 Alpha virt. eigenvalues -- 0.22373 0.25852 0.26054 0.26856 0.30614 Alpha virt. eigenvalues -- 0.34501 0.36263 0.44588 0.50027 0.51574 Alpha virt. eigenvalues -- 0.53615 0.55530 0.56842 0.57295 0.58929 Alpha virt. eigenvalues -- 0.60002 0.62117 0.62963 0.64847 0.66950 Alpha virt. eigenvalues -- 0.67462 0.68339 0.69864 0.72772 0.74453 Alpha virt. eigenvalues -- 0.78218 0.79031 0.80154 0.80463 0.82624 Alpha virt. eigenvalues -- 0.82870 0.84884 0.85813 0.87535 0.88101 Alpha virt. eigenvalues -- 0.88736 0.90533 0.92960 0.94153 0.94982 Alpha virt. eigenvalues -- 0.95645 0.98456 1.00287 1.02105 1.03863 Alpha virt. eigenvalues -- 1.04902 1.05598 1.06829 1.09439 1.09734 Alpha virt. eigenvalues -- 1.12723 1.15399 1.19878 1.22953 1.24848 Alpha virt. eigenvalues -- 1.30247 1.31307 1.34181 1.38113 1.40358 Alpha virt. eigenvalues -- 1.41280 1.44050 1.47291 1.52914 1.54102 Alpha virt. eigenvalues -- 1.57184 1.60948 1.62271 1.63457 1.67213 Alpha virt. eigenvalues -- 1.68859 1.71761 1.72514 1.73131 1.74565 Alpha virt. eigenvalues -- 1.75755 1.78553 1.80280 1.82693 1.84864 Alpha virt. eigenvalues -- 1.86321 1.87318 1.88946 1.90521 1.91204 Alpha virt. eigenvalues -- 1.93286 1.96395 1.99613 2.00037 2.05031 Alpha virt. eigenvalues -- 2.08269 2.09464 2.10732 2.13938 2.16033 Alpha virt. eigenvalues -- 2.19279 2.21452 2.24581 2.28545 2.30916 Alpha virt. eigenvalues -- 2.32998 2.35580 2.40003 2.42486 2.43967 Alpha virt. eigenvalues -- 2.44564 2.45931 2.50165 2.50665 2.54942 Alpha virt. eigenvalues -- 2.55656 2.57915 2.62045 2.68895 2.70400 Alpha virt. eigenvalues -- 2.72727 2.78172 2.79539 2.83625 2.86681 Alpha virt. eigenvalues -- 2.93533 2.96899 2.97536 3.01004 3.15826 Alpha virt. eigenvalues -- 3.35507 3.73780 3.75082 3.78680 3.85005 Alpha virt. eigenvalues -- 4.10455 4.21420 4.26149 4.39005 4.40337 Alpha virt. eigenvalues -- 4.54299 4.62383 4.81931 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.089921 2 C 0.082117 3 O -0.332444 4 C 0.111999 5 C -0.003416 6 O -0.624141 7 C 0.568412 8 C -0.041539 9 O -0.634404 10 O -0.618807 11 O -0.502965 12 O -0.636203 13 H 0.161782 14 H 0.165175 15 H 0.146258 16 H 0.171043 17 H 0.402461 18 H 0.130302 19 H 0.137664 20 H 0.414909 21 H 0.407916 22 H 0.403959 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.251703 2 C 0.247292 3 O -0.332444 4 C 0.258257 5 C 0.167627 6 O -0.221680 7 C 0.568412 8 C 0.226427 9 O -0.219495 10 O -0.210890 11 O -0.502965 12 O -0.232245 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2355.9942 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2795 Y= 0.9521 Z= -0.2790 Tot= 1.6191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.128905523 RMS 0.017245119 Step number 1 out of a maximum of 129 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 0.00478 0.01300 0.01311 Eigenvalues --- 0.01343 0.01355 0.01895 0.02194 0.03828 Eigenvalues --- 0.03850 0.04104 0.04465 0.04724 0.04947 Eigenvalues --- 0.05128 0.05565 0.05613 0.05990 0.06433 Eigenvalues --- 0.07557 0.07756 0.08260 0.11304 0.11552 Eigenvalues --- 0.13830 0.14138 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16524 0.17240 0.19612 0.20296 Eigenvalues --- 0.22044 0.23053 0.25000 0.26657 0.27094 Eigenvalues --- 0.27761 0.27876 0.34123 0.34369 0.34392 Eigenvalues --- 0.34422 0.34615 0.34630 0.38360 0.41043 Eigenvalues --- 0.41168 0.41514 0.41644 0.51337 0.51366 Eigenvalues --- 0.51369 0.51531 0.55790 0.86158 0.94889 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=1.427D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.491D-01. Angle between NR and scaled steps= 62.88 degrees. Angle between quadratic step and forces= 26.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04889068 RMS(Int)= 0.00096983 Iteration 2 RMS(Cart)= 0.00152719 RMS(Int)= 0.00040388 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00040388 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93702 0.01291 0.00000 0.01403 0.01312 2.95014 R2 2.51556 0.08476 0.00000 0.12232 0.12259 2.63816 R3 2.94164 -0.01768 0.00000 -0.04208 -0.04208 2.89955 R4 2.07123 0.00279 0.00000 0.00568 0.00568 2.07691 R5 2.91286 0.01457 0.00000 0.01251 0.01178 2.92464 R6 2.69997 0.00020 0.00000 0.00036 0.00036 2.70032 R7 2.06712 0.00194 0.00000 0.00395 0.00395 2.07106 R8 2.31827 0.12891 0.00000 0.12961 0.13065 2.44891 R9 2.92410 -0.01534 0.00000 -0.03585 -0.03585 2.88825 R10 2.70160 -0.00659 0.00000 -0.01178 -0.01178 2.68982 R11 2.06624 0.00465 0.00000 0.00942 0.00942 2.07566 R12 2.70864 0.06006 0.00000 0.11406 0.11462 2.82326 R13 2.69547 -0.00223 0.00000 -0.00395 -0.00395 2.69152 R14 2.06673 0.00338 0.00000 0.00685 0.00685 2.07359 R15 1.85240 -0.01031 0.00000 -0.01556 -0.01556 1.83684 R16 2.30758 0.00455 0.00000 0.00415 0.00415 2.31173 R17 2.69378 0.00377 0.00000 0.00666 0.00666 2.70044 R18 2.06281 0.00612 0.00000 0.01236 0.01236 2.07516 R19 2.06305 0.00587 0.00000 0.01186 0.01186 2.07491 R20 1.85051 -0.00850 0.00000 -0.01279 -0.01279 1.83773 R21 1.85212 -0.00763 0.00000 -0.01151 -0.01151 1.84061 R22 1.85209 -0.01156 0.00000 -0.01744 -0.01744 1.83464 A1 1.80939 0.01533 0.00000 0.03754 0.03669 1.84609 A2 2.02189 -0.00545 0.00000 -0.01245 -0.01198 2.00992 A3 1.91198 -0.00251 0.00000 -0.00611 -0.00636 1.90561 A4 2.02244 -0.01199 0.00000 -0.03645 -0.03608 1.98637 A5 1.82413 0.00196 0.00000 0.01757 0.01763 1.84176 A6 1.86339 0.00331 0.00000 0.00315 0.00303 1.86642 A7 1.80710 0.01741 0.00000 -0.00010 -0.00170 1.80540 A8 2.01844 -0.01458 0.00000 -0.03634 -0.03569 1.98276 A9 1.90925 -0.00478 0.00000 -0.00114 -0.00061 1.90864 A10 1.92915 -0.00192 0.00000 0.01675 0.01724 1.94638 A11 1.94746 -0.00628 0.00000 -0.00741 -0.00726 1.94020 A12 1.85449 0.00935 0.00000 0.02667 0.02623 1.88072 A13 2.04244 -0.02894 0.00000 -0.03504 -0.03369 2.00875 A14 2.01850 -0.00787 0.00000 -0.02674 -0.02674 1.99176 A15 1.86292 -0.00360 0.00000 -0.01478 -0.01471 1.84820 A16 1.91465 0.00218 0.00000 0.00452 0.00460 1.91924 A17 1.90182 0.00581 0.00000 0.01582 0.01541 1.91722 A18 1.87652 0.00161 0.00000 0.00696 0.00677 1.88329 A19 1.88583 0.00253 0.00000 0.01715 0.01702 1.90285 A20 1.76328 0.02581 0.00000 0.05148 0.05129 1.81456 A21 1.95567 -0.01013 0.00000 -0.01698 -0.01697 1.93870 A22 1.96409 -0.00860 0.00000 -0.02634 -0.02601 1.93808 A23 1.98061 -0.00787 0.00000 -0.01487 -0.01465 1.96596 A24 1.90016 -0.00887 0.00000 -0.01756 -0.01708 1.88308 A25 1.89799 0.00945 0.00000 0.02317 0.02278 1.92076 A26 1.83822 0.00188 0.00000 0.00608 0.00608 1.84430 A27 1.99816 -0.03000 0.00000 -0.05504 -0.05387 1.94429 A28 2.12672 0.01948 0.00000 0.03874 0.03815 2.16486 A29 2.15830 0.01053 0.00000 0.01633 0.01574 2.17404 A30 1.93272 -0.02504 0.00000 -0.06816 -0.06817 1.86455 A31 1.93281 0.00008 0.00000 -0.00710 -0.00685 1.92596 A32 1.92633 0.00203 0.00000 0.00119 0.00164 1.92797 A33 1.89126 0.01246 0.00000 0.03693 0.03604 1.92730 A34 1.88273 0.01278 0.00000 0.04027 0.03977 1.92250 A35 1.89666 -0.00144 0.00000 -0.00024 -0.00091 1.89576 A36 1.85739 -0.00371 0.00000 -0.01199 -0.01199 1.84540 A37 1.84337 0.00163 0.00000 0.00528 0.00528 1.84866 A38 1.84430 0.00488 0.00000 0.01577 0.01577 1.86007 D1 -0.04282 -0.00355 0.00000 -0.01260 -0.01290 -0.05572 D2 2.06993 -0.00197 0.00000 -0.01250 -0.01265 2.05728 D3 -2.12095 -0.00336 0.00000 -0.00341 -0.00329 -2.12425 D4 -2.27844 0.00353 0.00000 0.01336 0.01322 -2.26522 D5 -0.16569 0.00511 0.00000 0.01345 0.01347 -0.15222 D6 1.92661 0.00372 0.00000 0.02255 0.02283 1.94944 D7 1.89633 0.00495 0.00000 0.02270 0.02237 1.91870 D8 -2.27411 0.00652 0.00000 0.02280 0.02262 -2.25149 D9 -0.18181 0.00514 0.00000 0.03189 0.03198 -0.14983 D10 0.08740 0.00357 0.00000 0.01480 0.01509 0.10250 D11 2.32269 0.00054 0.00000 0.00370 0.00354 2.32623 D12 -1.91538 -0.00051 0.00000 -0.00018 -0.00057 -1.91595 D13 3.04668 0.00217 0.00000 0.00252 0.00233 3.04901 D14 -1.11780 0.00186 0.00000 -0.00546 -0.00539 -1.12319 D15 0.92128 0.00399 0.00000 0.00897 0.00889 0.93017 D16 0.92098 -0.00427 0.00000 -0.00791 -0.00790 0.91308 D17 3.03969 -0.00458 0.00000 -0.01589 -0.01563 3.02407 D18 -1.20441 -0.00246 0.00000 -0.00146 -0.00135 -1.20576 D19 -1.10213 -0.00215 0.00000 -0.01123 -0.01141 -1.11354 D20 1.01658 -0.00246 0.00000 -0.01921 -0.01914 0.99744 D21 3.05566 -0.00034 0.00000 -0.00478 -0.00486 3.05080 D22 -0.00408 -0.00004 0.00000 0.00542 0.00550 0.00141 D23 -2.11814 -0.00124 0.00000 0.00054 0.00072 -2.11741 D24 2.01967 0.00043 0.00000 0.00265 0.00247 2.02214 D25 -2.17605 0.00774 0.00000 0.03992 0.04006 -2.13599 D26 1.99309 0.00654 0.00000 0.03505 0.03529 2.02837 D27 -0.15229 0.00820 0.00000 0.03715 0.03703 -0.11526 D28 2.04754 0.00129 0.00000 0.00048 0.00039 2.04793 D29 -0.06651 0.00009 0.00000 -0.00440 -0.00439 -0.07090 D30 -2.21189 0.00176 0.00000 -0.00230 -0.00264 -2.21453 D31 3.13088 -0.00719 0.00000 -0.00104 -0.00047 3.13041 D32 -1.10673 0.00421 0.00000 -0.01318 -0.01409 -1.12082 D33 1.00896 0.00128 0.00000 0.00377 0.00411 1.01307 D34 -0.09938 -0.00171 0.00000 -0.00702 -0.00690 -0.10628 D35 3.03709 0.00012 0.00000 -0.00080 -0.00056 3.03653 D36 3.07064 -0.00189 0.00000 -0.00821 -0.00815 3.06249 D37 0.97214 -0.00110 0.00000 -0.00500 -0.00530 0.96684 D38 -1.12894 -0.00067 0.00000 -0.00085 -0.00077 -1.12971 D39 0.97296 0.00373 0.00000 0.01715 0.01736 0.99031 D40 -1.12554 0.00452 0.00000 0.02035 0.02021 -1.10533 D41 3.05657 0.00495 0.00000 0.02451 0.02474 3.08130 D42 -1.06688 -0.00321 0.00000 -0.01527 -0.01521 -1.08209 D43 3.11780 -0.00241 0.00000 -0.01207 -0.01235 3.10545 D44 1.01673 -0.00199 0.00000 -0.00791 -0.00783 1.00890 D45 3.08194 0.00437 0.00000 0.01868 0.01872 3.10067 D46 -1.01006 -0.00398 0.00000 -0.01371 -0.01388 -1.02395 D47 1.02384 0.00243 0.00000 0.01240 0.01254 1.03637 D48 0.05738 0.00191 0.00000 0.00191 0.00209 0.05947 D49 -3.07898 0.00001 0.00000 -0.00451 -0.00437 -3.08335 D50 2.15374 0.00198 0.00000 0.00627 0.00626 2.16000 D51 -0.98262 0.00008 0.00000 -0.00016 -0.00020 -0.98282 D52 -2.01321 0.00247 0.00000 0.01341 0.01358 -1.99963 D53 1.13361 0.00058 0.00000 0.00699 0.00712 1.14074 D54 -3.08274 0.00821 0.00000 0.00897 0.00888 -3.07386 D55 1.21704 -0.01274 0.00000 -0.03544 -0.03528 1.18177 D56 -0.90041 -0.00299 0.00000 -0.01978 -0.01986 -0.92027 D57 -3.11766 0.00124 0.00000 0.00602 0.00601 -3.11166 D58 -0.99454 -0.00617 0.00000 -0.02126 -0.02233 -1.01687 D59 1.05586 0.00572 0.00000 0.02007 0.02116 1.07702 Item Value Threshold Converged? Maximum Force 0.128906 0.002500 NO RMS Force 0.017245 0.001667 NO Maximum Displacement 0.183570 0.010000 NO RMS Displacement 0.048748 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561148 0.000000 3 O 1.396053 2.360298 0.000000 4 C 1.534378 2.613097 2.456184 0.000000 5 C 2.440430 1.547653 2.307435 3.673114 0.000000 6 O 2.503105 1.428950 3.387991 2.794309 2.461623 7 C 2.272182 2.396544 1.295910 3.490930 1.494003 8 C 2.570396 3.979363 2.968360 1.528395 4.821572 9 O 2.361484 2.982208 3.628692 1.423394 4.394362 10 O 3.469799 2.451416 3.357443 4.861164 1.424290 11 O 3.434234 3.585106 2.224991 4.571276 2.408781 12 O 3.775141 4.987935 4.306758 2.375473 5.958587 13 H 1.099055 2.184652 1.994551 2.131858 3.101043 14 H 2.184606 1.095959 3.105221 3.270965 2.195720 15 H 2.170637 2.817733 2.805618 1.098394 3.682475 16 H 3.165731 2.195201 2.983658 4.095597 1.097295 17 H 3.311552 1.933143 4.094669 3.758828 2.623107 18 H 2.796660 4.292197 3.224239 2.170061 5.174584 19 H 2.870074 4.288329 2.731047 2.171414 4.792888 20 H 3.202347 3.842835 4.352729 1.929373 5.209413 21 H 4.180398 3.273471 3.788106 5.550984 1.933479 22 H 4.489005 5.814166 4.853483 3.216110 6.704845 6 7 8 9 10 6 O 0.000000 7 C 3.442422 0.000000 8 C 4.309497 4.212415 0.000000 9 O 2.893808 4.563575 2.416481 0.000000 10 O 3.430999 2.428777 5.988416 5.387668 0.000000 11 O 4.572044 1.223315 5.071065 5.731457 2.959917 12 O 4.967949 5.489033 1.429012 2.745467 7.186992 13 H 3.274917 2.890742 2.811121 2.540712 3.780842 14 H 2.048971 3.133003 4.587057 3.253643 2.476108 15 H 2.564453 3.600671 2.138849 2.061998 5.015155 16 H 2.488295 2.107941 5.286869 4.852627 2.074697 17 H 0.972013 3.891339 5.274983 3.750201 3.279663 18 H 4.857045 4.516190 1.098129 2.710028 6.163614 19 H 4.704798 3.910492 1.097994 3.367343 6.006261 20 H 3.516403 5.329366 2.531804 0.972482 6.278811 21 H 4.152060 2.633686 6.597400 6.214074 0.974007 22 H 5.895208 6.077054 1.943228 3.622148 7.914291 11 12 13 14 15 11 O 0.000000 12 O 6.356308 0.000000 13 H 3.952424 4.051558 0.000000 14 H 4.257709 5.586155 2.290808 0.000000 15 H 4.615615 2.611250 3.050287 3.683897 0.000000 16 H 2.757599 6.280849 4.007357 2.968685 3.801862 17 H 4.932626 5.928194 3.991131 2.243870 3.512430 18 H 5.349886 2.084054 2.594352 4.685542 3.058856 19 H 4.556056 2.080561 3.261873 5.037080 2.463182 20 H 6.460722 2.313967 3.438957 4.178229 2.268691 21 H 2.757677 7.818286 4.557833 3.433598 5.609252 22 H 6.838873 0.970852 4.657076 6.396993 3.497153 16 17 18 19 20 16 H 0.000000 17 H 2.487558 0.000000 18 H 5.820061 5.786147 0.000000 19 H 5.181705 5.649019 1.783646 0.000000 20 H 5.549941 4.362041 2.953452 3.518034 0.000000 21 H 2.246273 3.960610 6.816242 6.473981 7.077284 22 H 7.060839 6.861437 2.298299 2.315839 3.199181 21 22 21 H 0.000000 22 H 8.511807 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196465 -0.006991 0.546208 2 6 0 0.843015 1.106851 0.205593 3 8 0 0.418077 -1.214873 0.211062 4 6 0 -1.582434 0.179029 -0.085301 5 6 0 2.084059 0.309633 -0.262900 6 8 0 0.395764 2.018823 -0.799480 7 6 0 1.657838 -1.118107 -0.153644 8 6 0 -2.540992 -0.986359 0.157656 9 8 0 -2.114377 1.369439 0.485674 10 8 0 3.218667 0.606508 0.545266 11 8 0 2.381985 -2.077797 -0.379708 12 8 0 -3.801949 -0.607670 -0.397914 13 1 0 -0.342931 -0.043574 1.634845 14 1 0 1.063173 1.686816 1.109085 15 1 0 -1.484730 0.315221 -1.170830 16 1 0 2.309083 0.514548 -1.317144 17 1 0 1.117441 2.660182 -0.911946 18 1 0 -2.639492 -1.181813 1.233752 19 1 0 -2.170217 -1.896768 -0.331500 20 1 0 -2.976142 1.505701 0.056121 21 1 0 3.963228 0.118517 0.150066 22 1 0 -4.414881 -1.338595 -0.217314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6781035 0.5795300 0.4618472 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.5848598081 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -685.936741083 A.U. after 13 cycles Convg = 0.3133D-08 -V/T = 2.0083 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.043306451 RMS 0.006195218 Step number 2 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00472 0.01300 0.01311 Eigenvalues --- 0.01344 0.01355 0.01855 0.02203 0.03871 Eigenvalues --- 0.04030 0.04245 0.04582 0.04822 0.05213 Eigenvalues --- 0.05365 0.05608 0.05748 0.06029 0.06287 Eigenvalues --- 0.07547 0.07591 0.08144 0.11110 0.11354 Eigenvalues --- 0.13532 0.14545 0.15931 0.16000 0.16000 Eigenvalues --- 0.16010 0.16743 0.16885 0.19576 0.20369 Eigenvalues --- 0.22168 0.23292 0.25101 0.26636 0.27093 Eigenvalues --- 0.27600 0.28228 0.34116 0.34368 0.34388 Eigenvalues --- 0.34431 0.34620 0.34662 0.38479 0.41002 Eigenvalues --- 0.41253 0.41504 0.41666 0.49976 0.51346 Eigenvalues --- 0.51372 0.51459 0.51602 0.76987 0.97879 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.947 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.52060 -0.52060 Cosine: 0.947 > 0.500 Length: 1.055 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.252 Iteration 1 RMS(Cart)= 0.08060290 RMS(Int)= 0.00199152 Iteration 2 RMS(Cart)= 0.00349687 RMS(Int)= 0.00006836 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00006833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006833 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95014 0.00214 0.00172 -0.00161 -0.00003 2.95011 R2 2.63816 0.02973 0.01607 0.00298 0.01910 2.65726 R3 2.89955 -0.00570 -0.00552 -0.00041 -0.00593 2.89362 R4 2.07691 -0.00107 0.00074 -0.00215 -0.00140 2.07551 R5 2.92464 -0.00151 0.00154 -0.00744 -0.00601 2.91863 R6 2.70032 -0.00350 0.00005 -0.00331 -0.00327 2.69706 R7 2.07106 -0.00004 0.00052 -0.00070 -0.00018 2.07088 R8 2.44891 0.04331 0.01713 0.00200 0.01929 2.46820 R9 2.88825 -0.00294 -0.00470 0.00239 -0.00231 2.88594 R10 2.68982 -0.00273 -0.00154 -0.00070 -0.00224 2.68758 R11 2.07566 0.00116 0.00124 -0.00027 0.00096 2.07663 R12 2.82326 0.01886 0.01503 0.00036 0.01546 2.83872 R13 2.69152 -0.00261 -0.00052 -0.00179 -0.00231 2.68921 R14 2.07359 0.00156 0.00090 0.00059 0.00149 2.07508 R15 1.83684 -0.00240 -0.00204 0.00051 -0.00153 1.83530 R16 2.31173 -0.01860 0.00054 -0.00805 -0.00750 2.30423 R17 2.70044 0.00066 0.00087 -0.00043 0.00044 2.70088 R18 2.07516 0.00177 0.00162 -0.00010 0.00152 2.07669 R19 2.07491 0.00098 0.00155 -0.00088 0.00068 2.07558 R20 1.83773 -0.00181 -0.00168 0.00053 -0.00114 1.83658 R21 1.84061 -0.00203 -0.00151 0.00018 -0.00133 1.83928 R22 1.83464 -0.00250 -0.00229 0.00070 -0.00158 1.83306 A1 1.84609 0.00570 0.00481 0.00193 0.00657 1.85266 A2 2.00992 0.00096 -0.00157 0.00376 0.00226 2.01218 A3 1.90561 -0.00148 -0.00083 0.00480 0.00389 1.90951 A4 1.98637 -0.00766 -0.00473 -0.01480 -0.01947 1.96690 A5 1.84176 0.00116 0.00231 0.00104 0.00334 1.84510 A6 1.86642 0.00136 0.00040 0.00364 0.00400 1.87042 A7 1.80540 0.00667 -0.00022 0.00155 0.00101 1.80641 A8 1.98276 -0.00718 -0.00468 -0.01189 -0.01644 1.96632 A9 1.90864 -0.00167 -0.00008 0.00225 0.00229 1.91093 A10 1.94638 -0.00053 0.00226 -0.00148 0.00082 1.94721 A11 1.94020 -0.00326 -0.00095 -0.00602 -0.00697 1.93323 A12 1.88072 0.00559 0.00344 0.01458 0.01798 1.89870 A13 2.00875 -0.01371 -0.00442 -0.00737 -0.01161 1.99714 A14 1.99176 -0.00298 -0.00351 -0.00476 -0.00830 1.98346 A15 1.84820 -0.00144 -0.00193 -0.00293 -0.00488 1.84332 A16 1.91924 0.00057 0.00060 -0.00060 0.00002 1.91926 A17 1.91722 0.00115 0.00202 -0.00345 -0.00155 1.91567 A18 1.88329 0.00046 0.00089 -0.00020 0.00064 1.88393 A19 1.90285 0.00248 0.00223 0.01286 0.01508 1.91792 A20 1.81456 0.00751 0.00672 -0.00091 0.00574 1.82031 A21 1.93870 -0.00226 -0.00222 0.00299 0.00077 1.93947 A22 1.93808 -0.00347 -0.00341 -0.00513 -0.00847 1.92962 A23 1.96596 -0.00278 -0.00192 -0.00434 -0.00621 1.95975 A24 1.88308 -0.00284 -0.00224 0.00070 -0.00146 1.88162 A25 1.92076 0.00378 0.00299 0.00602 0.00895 1.92972 A26 1.84430 0.00196 0.00080 0.00329 0.00409 1.84839 A27 1.94429 -0.00637 -0.00706 0.00394 -0.00299 1.94130 A28 2.16486 0.00041 0.00500 -0.00832 -0.00339 2.16147 A29 2.17404 0.00596 0.00206 0.00438 0.00637 2.18041 A30 1.86455 -0.00755 -0.00894 0.00027 -0.00867 1.85588 A31 1.92596 -0.00047 -0.00090 -0.00204 -0.00291 1.92305 A32 1.92797 0.00063 0.00021 0.00040 0.00069 1.92865 A33 1.92730 0.00361 0.00472 -0.00105 0.00352 1.93081 A34 1.92250 0.00413 0.00521 0.00183 0.00698 1.92948 A35 1.89576 -0.00034 -0.00012 0.00058 0.00036 1.89611 A36 1.84540 -0.00092 -0.00157 0.00058 -0.00099 1.84441 A37 1.84866 0.00238 0.00069 0.00447 0.00516 1.85382 A38 1.86007 0.00463 0.00207 0.00743 0.00949 1.86956 D1 -0.05572 -0.00193 -0.00169 -0.01785 -0.01964 -0.07536 D2 2.05728 -0.00210 -0.00166 -0.02509 -0.02678 2.03050 D3 -2.12425 -0.00092 -0.00043 -0.01275 -0.01318 -2.13742 D4 -2.26522 0.00289 0.00173 -0.00266 -0.00097 -2.26619 D5 -0.15222 0.00271 0.00177 -0.00989 -0.00811 -0.16033 D6 1.94944 0.00390 0.00299 0.00245 0.00549 1.95493 D7 1.91870 0.00158 0.00293 -0.01351 -0.01065 1.90805 D8 -2.25149 0.00140 0.00297 -0.02074 -0.01779 -2.26928 D9 -0.14983 0.00259 0.00419 -0.00840 -0.00419 -0.15401 D10 0.10250 0.00160 0.00198 0.01299 0.01499 0.11749 D11 2.32623 0.00193 0.00046 0.00909 0.00951 2.33574 D12 -1.91595 0.00022 -0.00007 0.00625 0.00611 -1.90984 D13 3.04901 -0.00017 0.00031 -0.13508 -0.13481 2.91420 D14 -1.12319 -0.00152 -0.00071 -0.14428 -0.14497 -1.26816 D15 0.93017 0.00089 0.00117 -0.13105 -0.12989 0.80028 D16 0.91308 -0.00239 -0.00104 -0.12845 -0.12950 0.78358 D17 3.02407 -0.00375 -0.00205 -0.13766 -0.13966 2.88441 D18 -1.20576 -0.00134 -0.00018 -0.12442 -0.12458 -1.33034 D19 -1.11354 -0.00044 -0.00150 -0.12384 -0.12537 -1.23891 D20 0.99744 -0.00179 -0.00251 -0.13304 -0.13552 0.86192 D21 3.05080 0.00062 -0.00064 -0.11980 -0.12045 2.93036 D22 0.00141 0.00039 0.00072 0.01604 0.01678 0.01819 D23 -2.11741 0.00038 0.00010 0.02020 0.02032 -2.09709 D24 2.02214 -0.00042 0.00032 0.01398 0.01428 2.03642 D25 -2.13599 0.00516 0.00525 0.03014 0.03541 -2.10058 D26 2.02837 0.00514 0.00463 0.03429 0.03895 2.06733 D27 -0.11526 0.00435 0.00485 0.02808 0.03292 -0.08234 D28 2.04793 0.00064 0.00005 0.01671 0.01676 2.06468 D29 -0.07090 0.00062 -0.00058 0.02087 0.02030 -0.05060 D30 -2.21453 -0.00018 -0.00035 0.01466 0.01426 -2.20027 D31 3.13041 -0.00260 -0.00006 -0.00594 -0.00595 3.12446 D32 -1.12082 0.00082 -0.00185 -0.01279 -0.01480 -1.13562 D33 1.01307 0.00017 0.00054 -0.01147 -0.01082 1.00225 D34 -0.10628 -0.00078 -0.00090 -0.00226 -0.00314 -0.10942 D35 3.03653 0.00032 -0.00007 -0.00770 -0.00770 3.02883 D36 3.06249 -0.00089 -0.00107 0.02072 0.01967 3.08216 D37 0.96684 -0.00042 -0.00069 0.02298 0.02224 0.98908 D38 -1.12971 -0.00010 -0.00010 0.02332 0.02323 -1.10648 D39 0.99031 0.00210 0.00228 0.03003 0.03234 1.02265 D40 -1.10533 0.00257 0.00265 0.03229 0.03491 -1.07042 D41 3.08130 0.00289 0.00324 0.03263 0.03590 3.11721 D42 -1.08209 -0.00181 -0.00199 0.01662 0.01464 -1.06745 D43 3.10545 -0.00134 -0.00162 0.01888 0.01722 3.12267 D44 1.00890 -0.00103 -0.00103 0.01922 0.01821 1.02711 D45 3.10067 0.00274 0.00245 0.02688 0.02933 3.13000 D46 -1.02395 -0.00111 -0.00182 0.01727 0.01541 -1.00854 D47 1.03637 0.00159 0.00164 0.02263 0.02430 1.06068 D48 0.05947 0.00080 0.00027 -0.00933 -0.00900 0.05047 D49 -3.08335 -0.00031 -0.00057 -0.00386 -0.00438 -3.08773 D50 2.16000 0.00132 0.00082 -0.00861 -0.00778 2.15221 D51 -0.98282 0.00020 -0.00003 -0.00314 -0.00317 -0.98599 D52 -1.99963 0.00233 0.00178 -0.00332 -0.00150 -2.00113 D53 1.14074 0.00121 0.00093 0.00215 0.00312 1.14386 D54 -3.07386 0.00109 0.00116 -0.03597 -0.03484 -3.10870 D55 1.18177 -0.00510 -0.00462 -0.03402 -0.03861 1.14316 D56 -0.92027 -0.00225 -0.00260 -0.03622 -0.03882 -0.95909 D57 -3.11166 0.00080 0.00079 0.00599 0.00677 -3.10488 D58 -1.01687 -0.00230 -0.00293 0.00310 0.00001 -1.01686 D59 1.07702 0.00224 0.00277 0.00432 0.00726 1.08428 Item Value Threshold Converged? Maximum Force 0.043306 0.002500 NO RMS Force 0.006195 0.001667 NO Maximum Displacement 0.302040 0.010000 NO RMS Displacement 0.080555 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561133 0.000000 3 O 1.406160 2.373939 0.000000 4 C 1.531240 2.612316 2.446112 0.000000 5 C 2.438900 1.544472 2.320204 3.670318 0.000000 6 O 2.488174 1.427221 3.376110 2.774420 2.458230 7 C 2.280846 2.405772 1.306118 3.489038 1.502185 8 C 2.559813 3.961912 2.878316 1.527174 4.758041 9 O 2.353658 3.062246 3.609819 1.422208 4.460165 10 O 3.457712 2.448401 3.361725 4.851027 1.423068 11 O 3.439403 3.590622 2.228600 4.565393 2.416778 12 O 3.762683 4.974349 4.231700 2.367009 5.906693 13 H 1.098312 2.186974 2.005058 2.131609 3.096235 14 H 2.186212 1.095864 3.124415 3.273668 2.187807 15 H 2.168270 2.765952 2.847650 1.098904 3.671400 16 H 3.166656 2.186853 2.996292 4.095922 1.098084 17 H 3.302248 1.933882 4.094890 3.738711 2.629999 18 H 2.791790 4.310153 3.106435 2.167480 5.126119 19 H 2.848532 4.218195 2.623706 2.171104 4.667687 20 H 3.194904 3.912945 4.331609 1.927229 5.273883 21 H 4.163065 3.272550 3.778354 5.538706 1.935467 22 H 4.483081 5.802463 4.766624 3.212547 6.640941 6 7 8 9 10 6 O 0.000000 7 C 3.433249 0.000000 8 C 4.260800 4.122730 0.000000 9 O 3.036579 4.586737 2.413200 0.000000 10 O 3.445135 2.429614 5.935514 5.436029 0.000000 11 O 4.559390 1.219345 4.959466 5.741385 2.964356 12 O 4.925168 5.413611 1.429246 2.750868 7.144457 13 H 3.269978 2.898781 2.862189 2.472969 3.761104 14 H 2.060411 3.145038 4.611283 3.319368 2.465235 15 H 2.447791 3.635318 2.138634 2.072109 4.991081 16 H 2.474745 2.114553 5.204249 4.949380 2.080556 17 H 0.971201 3.894482 5.227957 3.889809 3.314624 18 H 4.859203 4.412184 1.098935 2.688713 6.128975 19 H 4.581698 3.773355 1.098352 3.365717 5.896769 20 H 3.647321 5.351242 2.520387 0.971879 6.327811 21 H 4.174215 2.618419 6.517900 6.262193 0.973305 22 H 5.847182 5.982350 1.949311 3.622244 7.865016 11 12 13 14 15 11 O 0.000000 12 O 6.258045 0.000000 13 H 3.956935 4.083744 0.000000 14 H 4.266428 5.609106 2.297182 0.000000 15 H 4.663692 2.594807 3.043563 3.620104 0.000000 16 H 2.767480 6.211568 4.004846 2.953563 3.793273 17 H 4.934119 5.883369 3.991601 2.256686 3.394086 18 H 5.207985 2.087355 2.663193 4.760441 3.058183 19 H 4.398419 2.085964 3.322330 5.014213 2.470403 20 H 6.470209 2.311323 3.380705 4.235164 2.288504 21 H 2.743365 7.754475 4.527121 3.423264 5.602315 22 H 6.711086 0.970014 4.712000 6.433829 3.486510 16 17 18 19 20 16 H 0.000000 17 H 2.476040 0.000000 18 H 5.754497 5.797333 0.000000 19 H 5.020470 5.521380 1.784820 0.000000 20 H 5.648633 4.493288 2.913889 3.518453 0.000000 21 H 2.270622 4.008531 6.741282 6.332371 7.129252 22 H 6.969587 6.811658 2.309132 2.331727 3.183946 21 22 21 H 0.000000 22 H 8.431013 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192554 0.051769 -0.566553 2 6 0 -0.859328 1.134530 -0.168670 3 8 0 -0.386583 -1.190371 -0.251954 4 6 0 1.581337 0.230045 0.053282 5 6 0 -2.081321 0.302761 0.278864 6 8 0 -0.397951 1.992203 0.874637 7 6 0 -1.633525 -1.123478 0.130936 8 6 0 2.480898 -0.994905 -0.096875 9 8 0 2.162321 1.338892 -0.621693 10 8 0 -3.221748 0.595982 -0.520243 11 8 0 -2.334529 -2.100059 0.335102 12 8 0 3.748003 -0.633384 0.456740 13 1 0 0.321878 0.052027 -1.657225 14 1 0 -1.104794 1.745165 -1.044905 15 1 0 1.488013 0.452103 1.125462 16 1 0 -2.299055 0.477981 1.340785 17 1 0 -1.113718 2.629700 1.031185 18 1 0 2.583953 -1.261855 -1.157901 19 1 0 2.055651 -1.852790 0.441247 20 1 0 3.039734 1.459584 -0.221533 21 1 0 -3.950650 0.060638 -0.160477 22 1 0 4.339205 -1.392996 0.336751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6564631 0.5847717 0.4674687 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 782.0005405648 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -685.941157863 A.U. after 15 cycles Convg = 0.5831D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.034505310 RMS 0.004864970 Step number 3 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.24D-01 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00229 0.00411 0.00489 0.01226 0.01312 Eigenvalues --- 0.01320 0.01355 0.01843 0.02199 0.03809 Eigenvalues --- 0.04114 0.04257 0.04636 0.05089 0.05316 Eigenvalues --- 0.05393 0.05744 0.05834 0.06070 0.06240 Eigenvalues --- 0.07451 0.07576 0.08190 0.10670 0.11061 Eigenvalues --- 0.13488 0.14520 0.15760 0.16000 0.16010 Eigenvalues --- 0.16051 0.16667 0.17289 0.19542 0.20269 Eigenvalues --- 0.21546 0.23234 0.25046 0.26034 0.27262 Eigenvalues --- 0.27517 0.28250 0.33729 0.34328 0.34377 Eigenvalues --- 0.34450 0.34588 0.34685 0.35544 0.40987 Eigenvalues --- 0.41279 0.41504 0.41690 0.44886 0.51346 Eigenvalues --- 0.51369 0.51451 0.51652 0.74345 0.97935 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.831 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.64346 -1.64346 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.08459580 RMS(Int)= 0.00354977 Iteration 2 RMS(Cart)= 0.00457916 RMS(Int)= 0.00032519 Iteration 3 RMS(Cart)= 0.00001796 RMS(Int)= 0.00032494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032494 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.95011 0.00066 -0.00003 -0.00859 -0.00891 2.94120 R2 2.65726 0.02423 0.02362 0.05634 0.08021 2.73746 R3 2.89362 -0.00331 -0.00733 -0.00756 -0.01489 2.87873 R4 2.07551 -0.00116 -0.00174 -0.00547 -0.00720 2.06831 R5 2.91863 -0.00067 -0.00743 -0.01218 -0.02003 2.89860 R6 2.69706 -0.00308 -0.00404 -0.01014 -0.01418 2.68288 R7 2.07088 0.00001 -0.00022 -0.00008 -0.00030 2.07058 R8 2.46820 0.03451 0.02385 0.05501 0.07932 2.54753 R9 2.88594 -0.00163 -0.00285 -0.00195 -0.00480 2.88114 R10 2.68758 -0.00155 -0.00277 -0.00312 -0.00589 2.68169 R11 2.07663 0.00015 0.00119 -0.00189 -0.00070 2.07593 R12 2.83872 0.01436 0.01912 0.04145 0.06064 2.89936 R13 2.68921 -0.00274 -0.00285 -0.00961 -0.01246 2.67675 R14 2.07508 0.00124 0.00184 0.00421 0.00605 2.08113 R15 1.83530 -0.00158 -0.00190 -0.00320 -0.00510 1.83021 R16 2.30423 -0.01446 -0.00928 -0.01898 -0.02826 2.27597 R17 2.70088 0.00037 0.00055 0.00056 0.00111 2.70199 R18 2.07669 0.00114 0.00188 0.00282 0.00471 2.08139 R19 2.07558 0.00025 0.00084 -0.00108 -0.00024 2.07534 R20 1.83658 -0.00084 -0.00141 -0.00095 -0.00236 1.83422 R21 1.83928 -0.00126 -0.00164 -0.00241 -0.00405 1.83523 R22 1.83306 -0.00175 -0.00196 -0.00372 -0.00568 1.82739 A1 1.85266 0.00391 0.00813 0.01271 0.01987 1.87253 A2 2.01218 0.00012 0.00279 -0.00436 -0.00130 2.01088 A3 1.90951 -0.00114 0.00481 -0.00199 0.00237 1.91187 A4 1.96690 -0.00471 -0.02408 -0.03090 -0.05487 1.91202 A5 1.84510 0.00100 0.00413 0.02529 0.02946 1.87456 A6 1.87042 0.00088 0.00495 0.00228 0.00740 1.87781 A7 1.80641 0.00568 0.00125 0.00911 0.00930 1.81571 A8 1.96632 -0.00645 -0.02033 -0.05528 -0.07480 1.89152 A9 1.91093 -0.00125 0.00283 0.00473 0.00828 1.91921 A10 1.94721 0.00042 0.00102 0.02105 0.02199 1.96920 A11 1.93323 -0.00269 -0.00861 -0.01327 -0.02228 1.91096 A12 1.89870 0.00407 0.02223 0.03135 0.05339 1.95209 A13 1.99714 -0.01030 -0.01435 -0.02645 -0.04031 1.95683 A14 1.98346 -0.00167 -0.01026 -0.00250 -0.01282 1.97064 A15 1.84332 -0.00160 -0.00604 -0.01433 -0.02041 1.82291 A16 1.91926 0.00053 0.00002 0.00361 0.00373 1.92298 A17 1.91567 0.00151 -0.00191 0.01015 0.00786 1.92354 A18 1.88393 0.00030 0.00079 0.00770 0.00839 1.89232 A19 1.91792 0.00100 0.01864 -0.00517 0.01340 1.93132 A20 1.82031 0.00582 0.00710 0.01280 0.01927 1.83957 A21 1.93947 -0.00176 0.00095 0.00014 0.00111 1.94058 A22 1.92962 -0.00241 -0.01047 -0.01349 -0.02354 1.90608 A23 1.95975 -0.00234 -0.00768 -0.02368 -0.03096 1.92879 A24 1.88162 -0.00213 -0.00180 0.00199 0.00051 1.88213 A25 1.92972 0.00282 0.01107 0.02108 0.03208 1.96179 A26 1.84839 0.00226 0.00506 0.02033 0.02538 1.87377 A27 1.94130 -0.00531 -0.00369 -0.01122 -0.01487 1.92643 A28 2.16147 0.00103 -0.00419 -0.00204 -0.00627 2.15520 A29 2.18041 0.00428 0.00788 0.01325 0.02108 2.20149 A30 1.85588 -0.00612 -0.01072 -0.02689 -0.03772 1.81817 A31 1.92305 -0.00034 -0.00360 -0.00894 -0.01268 1.91037 A32 1.92865 0.00086 0.00085 0.00910 0.01022 1.93887 A33 1.93081 0.00269 0.00435 0.00430 0.00797 1.93878 A34 1.92948 0.00324 0.00863 0.02072 0.02937 1.95885 A35 1.89611 -0.00035 0.00044 0.00147 0.00176 1.89788 A36 1.84441 -0.00069 -0.00122 -0.00254 -0.00376 1.84065 A37 1.85382 0.00142 0.00638 0.00761 0.01399 1.86781 A38 1.86956 0.00313 0.01174 0.01842 0.03016 1.89973 D1 -0.07536 -0.00136 -0.02429 -0.03308 -0.05806 -0.13342 D2 2.03050 -0.00068 -0.03311 -0.03111 -0.06445 1.96605 D3 -2.13742 -0.00068 -0.01629 -0.02474 -0.04104 -2.17846 D4 -2.26619 0.00162 -0.00120 0.00026 -0.00128 -2.26747 D5 -0.16033 0.00230 -0.01002 0.00224 -0.00767 -0.16800 D6 1.95493 0.00230 0.00679 0.00861 0.01574 1.97067 D7 1.90805 0.00126 -0.01317 0.00182 -0.01186 1.89619 D8 -2.26928 0.00194 -0.02200 0.00379 -0.01824 -2.28752 D9 -0.15401 0.00194 -0.00518 0.01016 0.00517 -0.14885 D10 0.11749 0.00120 0.01854 0.02883 0.04717 0.16466 D11 2.33574 0.00106 0.01177 0.01171 0.02335 2.35909 D12 -1.90984 0.00026 0.00755 0.01364 0.02041 -1.88943 D13 2.91420 0.00046 -0.16671 0.22559 0.05890 2.97310 D14 -1.26816 0.00027 -0.17926 0.22708 0.04804 -1.22012 D15 0.80028 0.00083 -0.16062 0.21473 0.05422 0.85450 D16 0.78358 -0.00110 -0.16014 0.23709 0.07680 0.86038 D17 2.88441 -0.00128 -0.17269 0.23858 0.06593 2.95034 D18 -1.33034 -0.00073 -0.15405 0.22623 0.07211 -1.25822 D19 -1.23891 -0.00028 -0.15502 0.22186 0.06668 -1.17223 D20 0.86192 -0.00046 -0.16758 0.22335 0.05582 0.91774 D21 2.93036 0.00009 -0.14894 0.21101 0.06200 2.99235 D22 0.01819 0.00008 0.02075 0.02468 0.04559 0.06378 D23 -2.09709 0.00029 0.02513 0.04520 0.07044 -2.02665 D24 2.03642 -0.00039 0.01766 0.02764 0.04535 2.08178 D25 -2.10058 0.00410 0.04379 0.07421 0.11808 -1.98249 D26 2.06733 0.00432 0.04817 0.09473 0.14294 2.21026 D27 -0.08234 0.00364 0.04071 0.07717 0.11785 0.03551 D28 2.06468 0.00049 0.02072 0.02903 0.04986 2.11454 D29 -0.05060 0.00071 0.02510 0.04955 0.07471 0.02411 D30 -2.20027 0.00003 0.01764 0.03199 0.04963 -2.15064 D31 3.12446 -0.00273 -0.00736 -0.06309 -0.07057 3.05389 D32 -1.13562 0.00056 -0.01830 -0.07330 -0.09270 -1.22832 D33 1.00225 0.00024 -0.01338 -0.05474 -0.06689 0.93535 D34 -0.10942 -0.00080 -0.00388 -0.01116 -0.01493 -0.12434 D35 3.02883 0.00028 -0.00952 -0.01456 -0.02353 3.00530 D36 3.08216 -0.00106 0.02432 -0.12151 -0.09702 2.98513 D37 0.98908 -0.00047 0.02750 -0.10580 -0.07850 0.91058 D38 -1.10648 -0.00036 0.02873 -0.10771 -0.07899 -1.18546 D39 1.02265 0.00100 0.03999 -0.10876 -0.06855 0.95410 D40 -1.07042 0.00159 0.04317 -0.09306 -0.05003 -1.12045 D41 3.11721 0.00170 0.04440 -0.09496 -0.05051 3.06669 D42 -1.06745 -0.00127 0.01811 -0.11299 -0.09474 -1.16218 D43 3.12267 -0.00067 0.02129 -0.09729 -0.07621 3.04645 D44 1.02711 -0.00057 0.02252 -0.09919 -0.07670 0.95041 D45 3.13000 0.00157 0.03627 0.04944 0.08570 -3.06748 D46 -1.00854 -0.00056 0.01906 0.04346 0.06243 -0.94611 D47 1.06068 0.00133 0.03005 0.05592 0.08608 1.14676 D48 0.05047 0.00098 -0.01113 -0.00868 -0.01914 0.03133 D49 -3.08773 -0.00011 -0.00542 -0.00520 -0.01019 -3.09792 D50 2.15221 0.00123 -0.00963 -0.01322 -0.02268 2.12954 D51 -0.98599 0.00015 -0.00392 -0.00974 -0.01373 -0.99971 D52 -2.00113 0.00183 -0.00185 -0.00048 -0.00194 -2.00306 D53 1.14386 0.00074 0.00386 0.00300 0.00702 1.15087 D54 -3.10870 0.00042 -0.04309 -0.13991 -0.18337 2.99112 D55 1.14316 -0.00424 -0.04774 -0.14101 -0.18859 0.95456 D56 -0.95909 -0.00191 -0.04801 -0.14220 -0.18998 -1.14907 D57 -3.10488 0.00088 0.00838 0.03857 0.04683 -3.05806 D58 -1.01686 -0.00172 0.00002 0.01407 0.01387 -1.00299 D59 1.08428 0.00173 0.00898 0.03232 0.04164 1.12593 Item Value Threshold Converged? Maximum Force 0.034505 0.002500 NO RMS Force 0.004865 0.001667 NO Maximum Displacement 0.434197 0.010000 NO RMS Displacement 0.084962 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556417 0.000000 3 O 1.448603 2.420936 0.000000 4 C 1.523361 2.600615 2.428171 0.000000 5 C 2.435763 1.533872 2.368899 3.659025 0.000000 6 O 2.414794 1.419717 3.330192 2.662968 2.461301 7 C 2.320858 2.440627 1.348094 3.499174 1.534275 8 C 2.540342 3.947402 2.846695 1.524631 4.763244 9 O 2.326581 2.999243 3.607637 1.419091 4.399650 10 O 3.413515 2.435086 3.374103 4.810093 1.416472 11 O 3.467619 3.610992 2.249318 4.565520 2.446208 12 O 3.718002 4.931836 4.201302 2.331623 5.905765 13 H 1.094501 2.181746 2.060310 2.127519 3.086134 14 H 2.188024 1.095704 3.189770 3.273970 2.162128 15 H 2.163776 2.778552 2.785506 1.098532 3.666110 16 H 3.172822 2.162692 3.047363 4.094226 1.101285 17 H 3.254774 1.942703 4.107667 3.621124 2.698640 18 H 2.726321 4.241089 3.050816 2.157851 5.070201 19 H 2.872662 4.253557 2.612935 2.176132 4.733503 20 H 3.168392 3.882108 4.311750 1.921030 5.243640 21 H 4.074207 3.258735 3.708142 5.468600 1.937714 22 H 4.461830 5.780229 4.775967 3.192850 6.678627 6 7 8 9 10 6 O 0.000000 7 C 3.414643 0.000000 8 C 4.158371 4.145574 0.000000 9 O 2.876224 4.585342 2.415209 0.000000 10 O 3.501640 2.425572 5.883767 5.352719 0.000000 11 O 4.531098 1.204389 4.984550 5.732233 2.970399 12 O 4.794355 5.442179 1.429831 2.674518 7.086288 13 H 3.212844 2.946585 2.813250 2.471943 3.696473 14 H 2.091385 3.187079 4.590030 3.273214 2.428653 15 H 2.370087 3.609053 2.142387 2.078573 4.976314 16 H 2.462056 2.145231 5.245403 4.877646 2.099582 17 H 0.968504 3.944763 5.124177 3.681028 3.474499 18 H 4.722617 4.394247 1.101425 2.705692 5.997233 19 H 4.519191 3.836349 1.098225 3.369455 5.907505 20 H 3.538804 5.354757 2.493341 0.970629 6.271163 21 H 4.265601 2.528794 6.420381 6.159261 0.971161 22 H 5.730643 6.059615 1.967946 3.544626 7.834981 11 12 13 14 15 11 O 0.000000 12 O 6.299658 0.000000 13 H 3.996837 3.995534 0.000000 14 H 4.294635 5.544396 2.301719 0.000000 15 H 4.617999 2.607042 3.044003 3.649688 0.000000 16 H 2.807080 6.254788 4.000915 2.905392 3.797246 17 H 4.985382 5.724166 3.955195 2.291733 3.301383 18 H 5.198810 2.095381 2.558961 4.679920 3.054728 19 H 4.465781 2.106859 3.315140 5.042350 2.456323 20 H 6.463157 2.197907 3.352487 4.212218 2.325135 21 H 2.654066 7.676101 4.393990 3.381423 5.575820 22 H 6.815373 0.967011 4.633812 6.378156 3.507375 16 17 18 19 20 16 H 0.000000 17 H 2.508392 0.000000 18 H 5.737301 5.659637 0.000000 19 H 5.129524 5.476933 1.787870 0.000000 20 H 5.621258 4.323933 2.902016 3.488231 0.000000 21 H 2.370887 4.238622 6.543703 6.293899 7.057448 22 H 7.060706 6.670261 2.335589 2.392936 3.049973 21 22 21 H 0.000000 22 H 8.378650 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189562 0.051076 -0.552136 2 6 0 -0.836481 1.155942 -0.166207 3 8 0 -0.392068 -1.223780 -0.184847 4 6 0 1.563804 0.188549 0.090661 5 6 0 -2.087030 0.372422 0.252106 6 8 0 -0.288364 1.925217 0.893690 7 6 0 -1.685800 -1.106478 0.175509 8 6 0 2.447767 -1.033687 -0.131258 9 8 0 2.135068 1.326887 -0.535169 10 8 0 -3.172476 0.637933 -0.618356 11 8 0 -2.404538 -2.049294 0.387801 12 8 0 3.732585 -0.628100 0.347447 13 1 0 0.331066 0.045839 -1.637438 14 1 0 -1.067794 1.773695 -1.041102 15 1 0 1.461667 0.351334 1.172254 16 1 0 -2.324968 0.603463 1.302266 17 1 0 -0.900813 2.655008 1.067794 18 1 0 2.482305 -1.271167 -1.206223 19 1 0 2.058893 -1.906235 0.410530 20 1 0 3.038634 1.388014 -0.185951 21 1 0 -3.881143 0.015492 -0.387029 22 1 0 4.369564 -1.333282 0.168322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6837472 0.5896036 0.4723045 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 783.9969258583 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -685.946762732 A.U. after 12 cycles Convg = 0.9928D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004121159 RMS 0.001376740 Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.40D-01 RLast= 6.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00233 0.00421 0.00481 0.01121 0.01318 Eigenvalues --- 0.01324 0.01355 0.01840 0.02186 0.03990 Eigenvalues --- 0.04191 0.04322 0.04737 0.05217 0.05359 Eigenvalues --- 0.05630 0.05900 0.05934 0.06284 0.06291 Eigenvalues --- 0.07410 0.07714 0.08228 0.10785 0.11660 Eigenvalues --- 0.13317 0.14721 0.15747 0.16000 0.16010 Eigenvalues --- 0.16116 0.16626 0.17290 0.19436 0.19940 Eigenvalues --- 0.22815 0.23063 0.25313 0.27036 0.27382 Eigenvalues --- 0.27464 0.28487 0.34021 0.34343 0.34377 Eigenvalues --- 0.34448 0.34582 0.34675 0.36700 0.40971 Eigenvalues --- 0.41281 0.41472 0.41696 0.45066 0.51348 Eigenvalues --- 0.51372 0.51466 0.51751 0.73986 0.98205 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.703 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.76575 1.08254 -0.84829 Cosine: 0.875 > 0.840 Length: 0.944 GDIIS step was calculated using 3 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.07574555 RMS(Int)= 0.00187618 Iteration 2 RMS(Cart)= 0.00368946 RMS(Int)= 0.00018757 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00018754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018754 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94120 0.00395 0.00206 0.00548 0.00731 2.94851 R2 2.73746 0.00088 -0.00259 0.01546 0.01299 2.75045 R3 2.87873 0.00263 -0.00154 0.00837 0.00683 2.88556 R4 2.06831 0.00038 0.00050 -0.00071 -0.00021 2.06809 R5 2.89860 0.00167 -0.00041 0.00245 0.00179 2.90039 R6 2.68288 -0.00081 0.00055 -0.00390 -0.00335 2.67953 R7 2.07058 0.00017 -0.00008 0.00057 0.00049 2.07107 R8 2.54753 0.00300 -0.00222 0.01611 0.01421 2.56174 R9 2.88114 0.00289 -0.00083 0.00850 0.00767 2.88881 R10 2.68169 0.00061 -0.00052 0.00147 0.00094 2.68264 R11 2.07593 -0.00031 0.00098 -0.00257 -0.00158 2.07434 R12 2.89936 -0.00204 -0.00109 0.00583 0.00485 2.90421 R13 2.67675 -0.00072 0.00096 -0.00445 -0.00349 2.67326 R14 2.08113 -0.00011 -0.00015 0.00073 0.00058 2.08171 R15 1.83021 0.00137 -0.00011 0.00157 0.00146 1.83167 R16 2.27597 0.00168 0.00026 -0.00169 -0.00144 2.27453 R17 2.70199 -0.00021 0.00011 -0.00041 -0.00030 2.70169 R18 2.08139 -0.00024 0.00019 -0.00027 -0.00008 2.08132 R19 2.07534 -0.00062 0.00063 -0.00245 -0.00182 2.07352 R20 1.83422 0.00100 -0.00042 0.00192 0.00150 1.83572 R21 1.83523 0.00125 -0.00018 0.00168 0.00150 1.83673 R22 1.82739 0.00108 -0.00001 0.00086 0.00085 1.82824 A1 1.87253 -0.00169 0.00092 -0.00683 -0.00653 1.86600 A2 2.01088 0.00396 0.00222 0.01517 0.01761 2.02848 A3 1.91187 0.00016 0.00275 0.00486 0.00744 1.91931 A4 1.91202 -0.00113 -0.00366 0.00068 -0.00274 1.90928 A5 1.87456 0.00014 -0.00407 -0.00786 -0.01194 1.86263 A6 1.87781 -0.00163 0.00166 -0.00742 -0.00601 1.87180 A7 1.81571 0.00021 -0.00132 0.00294 0.00056 1.81628 A8 1.89152 0.00381 0.00358 0.01249 0.01655 1.90806 A9 1.91921 -0.00095 0.00000 -0.00128 -0.00094 1.91827 A10 1.96920 -0.00299 -0.00445 -0.00679 -0.01121 1.95799 A11 1.91096 0.00046 -0.00069 -0.00081 -0.00136 1.90959 A12 1.95209 -0.00044 0.00274 -0.00566 -0.00304 1.94905 A13 1.95683 0.00085 -0.00041 -0.00077 -0.00140 1.95543 A14 1.97064 -0.00134 -0.00404 -0.00292 -0.00705 1.96359 A15 1.82291 0.00286 0.00064 0.00951 0.01004 1.83296 A16 1.92298 -0.00063 -0.00086 -0.00156 -0.00240 1.92058 A17 1.92354 -0.00238 -0.00316 -0.00507 -0.00842 1.91511 A18 1.89232 0.00081 -0.00142 0.00184 0.00035 1.89267 A19 1.93132 0.00070 0.00965 -0.00180 0.00785 1.93917 A20 1.83957 0.00058 0.00036 0.00187 0.00161 1.84119 A21 1.94058 0.00039 0.00039 0.00281 0.00334 1.94393 A22 1.90608 0.00013 -0.00167 0.00252 0.00109 1.90718 A23 1.92879 -0.00113 0.00199 -0.00912 -0.00684 1.92195 A24 1.88213 0.00051 -0.00135 0.00336 0.00216 1.88429 A25 1.96179 -0.00040 0.00008 -0.00117 -0.00120 1.96060 A26 1.87377 0.00077 -0.00248 0.01110 0.00862 1.88239 A27 1.92643 0.00009 0.00095 -0.00372 -0.00312 1.92331 A28 2.15520 0.00075 -0.00141 0.00497 0.00350 2.15870 A29 2.20149 -0.00086 0.00047 -0.00159 -0.00119 2.20029 A30 1.81817 0.00412 0.00148 0.00737 0.00882 1.82698 A31 1.91037 -0.00000 0.00050 0.00356 0.00403 1.91440 A32 1.93887 -0.00138 -0.00181 -0.00350 -0.00525 1.93362 A33 1.93878 -0.00097 0.00112 0.00223 0.00317 1.94195 A34 1.95885 -0.00209 -0.00096 -0.00829 -0.00926 1.94958 A35 1.89788 0.00041 -0.00011 -0.00088 -0.00104 1.89683 A36 1.84065 0.00002 0.00004 -0.00064 -0.00060 1.84005 A37 1.86781 -0.00092 0.00110 -0.00518 -0.00408 1.86373 A38 1.89973 -0.00071 0.00099 -0.00224 -0.00125 1.89847 D1 -0.13342 -0.00002 -0.00306 -0.05349 -0.05668 -0.19010 D2 1.96605 -0.00153 -0.00762 -0.05377 -0.06134 1.90471 D3 -2.17846 -0.00022 -0.00156 -0.05353 -0.05495 -2.23342 D4 -2.26747 0.00008 -0.00052 -0.05932 -0.05991 -2.32739 D5 -0.16800 -0.00143 -0.00508 -0.05959 -0.06458 -0.23258 D6 1.97067 -0.00012 0.00097 -0.05935 -0.05819 1.91248 D7 1.89619 -0.00069 -0.00626 -0.06401 -0.07051 1.82568 D8 -2.28752 -0.00220 -0.01082 -0.06429 -0.07518 -2.36270 D9 -0.14885 -0.00089 -0.00476 -0.06405 -0.06879 -0.21764 D10 0.16466 -0.00048 0.00167 0.03386 0.03533 0.19999 D11 2.35909 0.00259 0.00260 0.04857 0.05106 2.41015 D12 -1.88943 0.00013 0.00040 0.03578 0.03606 -1.85337 D13 2.97310 -0.00076 -0.12816 0.05153 -0.07673 2.89637 D14 -1.22012 -0.00254 -0.13423 0.04985 -0.08441 -1.30453 D15 0.85450 -0.00043 -0.12289 0.05230 -0.07067 0.78383 D16 0.86038 -0.00045 -0.12784 0.04935 -0.07842 0.78196 D17 2.95034 -0.00224 -0.13391 0.04767 -0.08609 2.86426 D18 -1.25822 -0.00012 -0.12257 0.05012 -0.07235 -1.33058 D19 -1.17223 0.00089 -0.12197 0.06244 -0.05960 -1.23183 D20 0.91774 -0.00090 -0.12804 0.06075 -0.06728 0.85046 D21 2.99235 0.00122 -0.11670 0.06320 -0.05354 2.93881 D22 0.06378 0.00048 0.00355 0.05277 0.05646 0.12024 D23 -2.02665 0.00128 0.00074 0.06107 0.06189 -1.96476 D24 2.08178 0.00144 0.00149 0.05883 0.06032 2.14210 D25 -1.98249 -0.00270 0.00238 0.03947 0.04199 -1.94050 D26 2.21026 -0.00190 -0.00044 0.04777 0.04743 2.25769 D27 0.03551 -0.00175 0.00032 0.04553 0.04586 0.08137 D28 2.11454 -0.00029 0.00254 0.05246 0.05503 2.16958 D29 0.02411 0.00051 -0.00028 0.06076 0.06047 0.08458 D30 -2.15064 0.00066 0.00048 0.05852 0.05890 -2.09174 D31 3.05389 -0.00032 0.01148 -0.04877 -0.03710 3.01679 D32 -1.22832 0.00062 0.00916 -0.04129 -0.03261 -1.26093 D33 0.93535 -0.00141 0.00649 -0.05198 -0.04519 0.89016 D34 -0.12434 0.00061 0.00084 0.00103 0.00184 -0.12250 D35 3.00530 -0.00048 -0.00102 -0.02817 -0.02908 2.97621 D36 2.98513 0.00174 0.03941 0.04541 0.08488 3.07001 D37 0.91058 0.00063 0.03726 0.03710 0.07433 0.98491 D38 -1.18546 0.00100 0.03821 0.03810 0.07633 -1.10913 D39 0.95410 0.00055 0.04349 0.03864 0.08215 1.03626 D40 -1.12045 -0.00056 0.04133 0.03033 0.07160 -1.04884 D41 3.06669 -0.00019 0.04229 0.03133 0.07361 3.14030 D42 -1.16218 0.00063 0.03461 0.04280 0.07745 -1.08473 D43 3.04645 -0.00048 0.03246 0.03449 0.06690 3.11335 D44 0.95041 -0.00011 0.03341 0.03548 0.06890 1.01931 D45 -3.06748 0.00174 0.00481 0.06234 0.06714 -3.00034 D46 -0.94611 0.00058 -0.00155 0.06180 0.06019 -0.88591 D47 1.14676 0.00051 0.00045 0.05966 0.06018 1.20693 D48 0.03133 -0.00078 -0.00315 -0.03582 -0.03875 -0.00743 D49 -3.09792 0.00032 -0.00133 -0.00571 -0.00696 -3.10488 D50 2.12954 -0.00058 -0.00129 -0.03625 -0.03748 2.09206 D51 -0.99971 0.00052 0.00053 -0.00614 -0.00568 -1.00539 D52 -2.00306 -0.00146 -0.00082 -0.04123 -0.04184 -2.04490 D53 1.15087 -0.00035 0.00100 -0.01112 -0.01004 1.14084 D54 2.99112 -0.00086 0.01340 -0.09703 -0.08393 2.90718 D55 0.95456 -0.00111 0.01143 -0.09539 -0.08371 0.87085 D56 -1.14907 -0.00070 0.01157 -0.09251 -0.08090 -1.22997 D57 -3.05806 -0.00055 -0.00522 0.01484 0.00959 -3.04847 D58 -1.00299 0.00131 -0.00324 0.02431 0.02101 -0.98198 D59 1.12593 -0.00034 -0.00360 0.01889 0.01539 1.14132 Item Value Threshold Converged? Maximum Force 0.004121 0.002500 NO RMS Force 0.001377 0.001667 YES Maximum Displacement 0.349830 0.010000 NO RMS Displacement 0.075132 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560285 0.000000 3 O 1.455478 2.423701 0.000000 4 C 1.526974 2.621391 2.434344 0.000000 5 C 2.440105 1.534820 2.374480 3.700610 0.000000 6 O 2.430900 1.417946 3.311771 2.722604 2.451478 7 C 2.331686 2.444924 1.355613 3.529031 1.536841 8 C 2.540770 3.954443 2.804295 1.528690 4.760597 9 O 2.338902 3.083480 3.611278 1.419591 4.480525 10 O 3.385243 2.437166 3.357617 4.812916 1.414627 11 O 3.477076 3.614076 2.257496 4.597729 2.447178 12 O 3.731295 4.959370 4.155123 2.342745 5.918235 13 H 1.094389 2.190537 2.057340 2.126084 3.060899 14 H 2.190939 1.095961 3.212728 3.269093 2.162153 15 H 2.164579 2.774828 2.823071 1.097694 3.732389 16 H 3.203363 2.164557 3.071016 4.185798 1.101592 17 H 3.270176 1.947505 4.104768 3.671957 2.708637 18 H 2.760239 4.287252 3.037953 2.164334 5.090203 19 H 2.831285 4.201137 2.518339 2.175207 4.669590 20 H 3.175987 3.974987 4.302729 1.921608 5.339946 21 H 4.016563 3.252655 3.648054 5.451403 1.933890 22 H 4.471144 5.801611 4.715719 3.202087 6.674297 6 7 8 9 10 6 O 0.000000 7 C 3.387707 0.000000 8 C 4.191961 4.117447 0.000000 9 O 3.072278 4.628095 2.411885 0.000000 10 O 3.512781 2.420480 5.845118 5.383565 0.000000 11 O 4.500600 1.203629 4.949165 5.767942 2.964862 12 O 4.855664 5.411450 1.429675 2.726343 7.072500 13 H 3.253152 2.933556 2.835876 2.450963 3.620690 14 H 2.087937 3.212729 4.601458 3.312456 2.433342 15 H 2.369286 3.677510 2.145576 2.083855 5.012418 16 H 2.450950 2.149313 5.285292 5.022349 2.097385 17 H 0.969277 3.939127 5.156239 3.858209 3.515808 18 H 4.795621 4.389623 1.101385 2.671791 5.974132 19 H 4.479815 3.748117 1.097259 3.365502 5.811249 20 H 3.762701 5.396507 2.460982 0.971424 6.315359 21 H 4.279756 2.482777 6.337625 6.167142 0.971956 22 H 5.784268 6.008051 1.967301 3.581571 7.801750 11 12 13 14 15 11 O 0.000000 12 O 6.254105 0.000000 13 H 3.975740 4.045444 0.000000 14 H 4.319497 5.579921 2.318035 0.000000 15 H 4.704441 2.580912 3.038020 3.608267 0.000000 16 H 2.806750 6.309629 4.000457 2.887791 3.923042 17 H 4.977377 5.784924 3.985984 2.280262 3.302658 18 H 5.177004 2.097435 2.619116 4.739297 3.060634 19 H 4.375469 2.099561 3.296154 5.001599 2.479760 20 H 6.496879 2.231732 3.320876 4.259024 2.354044 21 H 2.603048 7.619334 4.272601 3.380636 5.617646 22 H 6.741782 0.967461 4.683335 6.415211 3.490295 16 17 18 19 20 16 H 0.000000 17 H 2.507429 0.000000 18 H 5.792306 5.729607 0.000000 19 H 5.106787 5.440906 1.786386 0.000000 20 H 5.798492 4.541023 2.806113 3.479490 0.000000 21 H 2.395594 4.299491 6.461048 6.151981 7.078685 22 H 7.096490 6.724657 2.330242 2.389447 3.057767 21 22 21 H 0.000000 22 H 8.291936 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188200 0.098376 -0.537974 2 6 0 -0.857515 1.175999 -0.114061 3 8 0 -0.364208 -1.196357 -0.167935 4 6 0 1.585973 0.242768 0.059546 5 6 0 -2.108118 0.361555 0.244187 6 8 0 -0.357290 1.904597 0.994763 7 6 0 -1.670963 -1.110503 0.182362 8 6 0 2.433932 -1.015779 -0.124623 9 8 0 2.176514 1.325554 -0.643358 10 8 0 -3.157375 0.596587 -0.675045 11 8 0 -2.377223 -2.067746 0.365674 12 8 0 3.717965 -0.667239 0.398586 13 1 0 0.299626 0.093637 -1.626665 14 1 0 -1.081282 1.832897 -0.962321 15 1 0 1.515505 0.459958 1.133229 16 1 0 -2.402722 0.585146 1.281838 17 1 0 -0.967119 2.637781 1.168107 18 1 0 2.494030 -1.269372 -1.194729 19 1 0 1.993260 -1.864454 0.413462 20 1 0 3.106330 1.339588 -0.362449 21 1 0 -3.823702 -0.094511 -0.523087 22 1 0 4.329962 -1.398349 0.234516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6529257 0.5861644 0.4730600 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.8395228148 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -685.947950561 A.U. after 12 cycles Convg = 0.4704D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003062867 RMS 0.000637604 Step number 5 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.52D-01 RLast= 4.62D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00247 0.00345 0.00542 0.01074 0.01320 Eigenvalues --- 0.01331 0.01362 0.01810 0.02216 0.03942 Eigenvalues --- 0.04200 0.04340 0.04733 0.05283 0.05336 Eigenvalues --- 0.05715 0.05887 0.05957 0.06252 0.06563 Eigenvalues --- 0.07320 0.07708 0.08578 0.10850 0.11566 Eigenvalues --- 0.13361 0.14656 0.15913 0.15988 0.16004 Eigenvalues --- 0.16114 0.16463 0.17938 0.19457 0.20083 Eigenvalues --- 0.22778 0.23342 0.25282 0.27077 0.27298 Eigenvalues --- 0.27740 0.29676 0.34056 0.34365 0.34380 Eigenvalues --- 0.34456 0.34615 0.34682 0.37055 0.40979 Eigenvalues --- 0.41190 0.41531 0.41676 0.45438 0.51361 Eigenvalues --- 0.51370 0.51453 0.51607 0.74404 0.98056 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.90231 0.01219 0.28092 -0.18431 -0.01111 Cosine: 0.976 > 0.670 Length: 0.884 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.06913731 RMS(Int)= 0.00228562 Iteration 2 RMS(Cart)= 0.00319627 RMS(Int)= 0.00014406 Iteration 3 RMS(Cart)= 0.00000572 RMS(Int)= 0.00014402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014402 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94851 -0.00219 0.00019 -0.00397 -0.00399 2.94453 R2 2.75045 -0.00173 -0.00303 0.00536 0.00237 2.75283 R3 2.88556 0.00054 -0.00102 0.00379 0.00277 2.88833 R4 2.06809 0.00030 0.00043 0.00062 0.00104 2.06914 R5 2.90039 0.00077 0.00049 0.00303 0.00337 2.90376 R6 2.67953 -0.00020 0.00090 -0.00222 -0.00132 2.67821 R7 2.07107 0.00004 -0.00001 0.00034 0.00033 2.07139 R8 2.56174 -0.00239 -0.00295 0.00605 0.00333 2.56507 R9 2.88881 -0.00051 -0.00119 0.00111 -0.00008 2.88873 R10 2.68264 0.00054 -0.00016 0.00132 0.00116 2.68380 R11 2.07434 -0.00006 0.00051 -0.00072 -0.00021 2.07413 R12 2.90421 -0.00306 -0.00136 -0.00232 -0.00356 2.90065 R13 2.67326 0.00075 0.00091 -0.00017 0.00074 2.67399 R14 2.08171 -0.00032 -0.00021 -0.00038 -0.00059 2.08112 R15 1.83167 0.00015 -0.00018 0.00067 0.00049 1.83216 R16 2.27453 0.00212 0.00114 0.00070 0.00184 2.27637 R17 2.70169 -0.00017 0.00009 -0.00042 -0.00032 2.70137 R18 2.08132 -0.00040 0.00004 -0.00083 -0.00079 2.08053 R19 2.07352 -0.00019 0.00046 -0.00115 -0.00068 2.07283 R20 1.83572 0.00074 -0.00031 0.00179 0.00148 1.83720 R21 1.83673 0.00086 -0.00019 0.00199 0.00180 1.83853 R22 1.82824 0.00067 -0.00010 0.00131 0.00120 1.82944 A1 1.86600 -0.00012 0.00063 -0.00524 -0.00512 1.86088 A2 2.02848 -0.00069 -0.00130 0.00259 0.00151 2.02999 A3 1.91931 -0.00021 -0.00024 0.00183 0.00159 1.92091 A4 1.90928 0.00059 0.00075 0.00153 0.00251 1.91179 A5 1.86263 -0.00011 -0.00050 -0.00459 -0.00501 1.85762 A6 1.87180 0.00058 0.00077 0.00320 0.00386 1.87566 A7 1.81628 -0.00009 -0.00067 -0.00133 -0.00280 1.81348 A8 1.90806 0.00025 0.00117 0.00319 0.00460 1.91266 A9 1.91827 -0.00027 -0.00018 -0.00104 -0.00098 1.91729 A10 1.95799 -0.00015 -0.00043 -0.00829 -0.00851 1.94948 A11 1.90959 0.00030 0.00060 0.00604 0.00681 1.91641 A12 1.94905 -0.00004 -0.00046 0.00129 0.00070 1.94974 A13 1.95543 0.00004 0.00094 -0.00483 -0.00430 1.95113 A14 1.96359 0.00017 -0.00013 -0.00175 -0.00190 1.96169 A15 1.83296 0.00062 -0.00035 0.00817 0.00779 1.84075 A16 1.92058 -0.00006 -0.00003 0.00006 0.00003 1.92061 A17 1.91511 -0.00045 0.00002 -0.00549 -0.00553 1.90959 A18 1.89267 0.00008 -0.00055 0.00001 -0.00056 1.89211 A19 1.93917 -0.00036 0.00122 -0.00094 0.00027 1.93944 A20 1.84119 -0.00089 -0.00011 -0.00340 -0.00399 1.83720 A21 1.94393 0.00034 -0.00046 0.00313 0.00279 1.94671 A22 1.90718 0.00052 -0.00004 0.00218 0.00230 1.90948 A23 1.92195 -0.00017 0.00194 -0.00746 -0.00537 1.91658 A24 1.88429 0.00066 -0.00073 0.00794 0.00737 1.89166 A25 1.96060 -0.00047 -0.00062 -0.00226 -0.00297 1.95763 A26 1.88239 -0.00076 -0.00215 0.00007 -0.00208 1.88031 A27 1.92331 0.00100 0.00039 0.00024 0.00042 1.92373 A28 2.15870 -0.00059 -0.00004 -0.00003 0.00004 2.15873 A29 2.20029 -0.00039 -0.00027 -0.00071 -0.00088 2.19942 A30 1.82698 0.00045 -0.00009 0.00357 0.00348 1.83046 A31 1.91440 -0.00045 0.00005 -0.00366 -0.00361 1.91079 A32 1.93362 0.00010 -0.00021 0.00056 0.00037 1.93399 A33 1.94195 -0.00047 0.00010 -0.00386 -0.00381 1.93815 A34 1.94958 0.00012 0.00020 0.00177 0.00195 1.95154 A35 1.89683 0.00023 0.00001 0.00149 0.00148 1.89831 A36 1.84005 -0.00060 0.00005 -0.00402 -0.00396 1.83609 A37 1.86373 -0.00011 0.00027 -0.00187 -0.00160 1.86213 A38 1.89847 -0.00095 -0.00043 -0.00473 -0.00516 1.89332 D1 -0.19010 -0.00013 0.00652 -0.07170 -0.06518 -0.25528 D2 1.90471 -0.00023 0.00613 -0.08055 -0.07441 1.83030 D3 -2.23342 -0.00030 0.00627 -0.07752 -0.07114 -2.30456 D4 -2.32739 -0.00033 0.00592 -0.07137 -0.06549 -2.39288 D5 -0.23258 -0.00044 0.00553 -0.08022 -0.07472 -0.30730 D6 1.91248 -0.00050 0.00567 -0.07719 -0.07145 1.84103 D7 1.82568 -0.00043 0.00607 -0.07905 -0.07307 1.75260 D8 -2.36270 -0.00053 0.00568 -0.08789 -0.08230 -2.44500 D9 -0.21764 -0.00060 0.00582 -0.08487 -0.07903 -0.29668 D10 0.19999 0.00039 -0.00439 0.05188 0.04743 0.24742 D11 2.41015 -0.00017 -0.00509 0.05259 0.04749 2.45765 D12 -1.85337 0.00074 -0.00408 0.05467 0.05059 -1.80278 D13 2.89637 0.00025 -0.02386 0.00089 -0.02312 2.87325 D14 -1.30453 0.00019 -0.02425 -0.00159 -0.02597 -1.33049 D15 0.78383 0.00008 -0.02302 0.00201 -0.02115 0.76268 D16 0.78196 0.00044 -0.02430 0.00476 -0.01940 0.76256 D17 2.86426 0.00037 -0.02469 0.00229 -0.02225 2.84201 D18 -1.33058 0.00027 -0.02346 0.00588 -0.01742 -1.34800 D19 -1.23183 -0.00004 -0.02450 0.00766 -0.01687 -1.24870 D20 0.85046 -0.00011 -0.02490 0.00518 -0.01971 0.83074 D21 2.93881 -0.00022 -0.02366 0.00878 -0.01489 2.92392 D22 0.12024 -0.00009 -0.00607 0.06509 0.05901 0.17924 D23 -1.96476 0.00046 -0.00809 0.07443 0.06638 -1.89838 D24 2.14210 0.00046 -0.00695 0.07357 0.06658 2.20868 D25 -1.94050 -0.00026 -0.00683 0.06624 0.05942 -1.88107 D26 2.25769 0.00030 -0.00885 0.07558 0.06680 2.32449 D27 0.08137 0.00030 -0.00771 0.07472 0.06700 0.14836 D28 2.16958 -0.00032 -0.00636 0.06599 0.05956 2.22914 D29 0.08458 0.00024 -0.00838 0.07534 0.06693 0.15152 D30 -2.09174 0.00024 -0.00724 0.07448 0.06713 -2.02461 D31 3.01679 -0.00038 0.00849 -0.03942 -0.03063 2.98616 D32 -1.26093 -0.00043 0.00806 -0.04387 -0.03615 -1.29708 D33 0.89016 -0.00018 0.00806 -0.04114 -0.03303 0.85714 D34 -0.12250 -0.00046 0.00041 -0.00908 -0.00856 -0.13106 D35 2.97621 -0.00001 0.00334 -0.02106 -0.01760 2.95861 D36 3.07001 -0.00047 0.00376 -0.08467 -0.08091 2.98911 D37 0.98491 0.00005 0.00374 -0.08029 -0.07656 0.90836 D38 -1.10913 -0.00001 0.00383 -0.08013 -0.07630 -1.18543 D39 1.03626 -0.00105 0.00435 -0.09023 -0.08588 0.95038 D40 -1.04884 -0.00053 0.00433 -0.08584 -0.08153 -1.13037 D41 3.14030 -0.00059 0.00442 -0.08569 -0.08127 3.05903 D42 -1.08473 -0.00038 0.00323 -0.08573 -0.08249 -1.16723 D43 3.11335 0.00014 0.00321 -0.08134 -0.07815 3.03521 D44 1.01931 0.00008 0.00330 -0.08119 -0.07788 0.94143 D45 -3.00034 0.00008 -0.00795 0.04314 0.03520 -2.96514 D46 -0.88591 0.00040 -0.00836 0.04291 0.03452 -0.85139 D47 1.20693 -0.00002 -0.00835 0.03874 0.03041 1.23734 D48 -0.00743 0.00035 0.00369 -0.03777 -0.03404 -0.04146 D49 -3.10488 -0.00012 0.00065 -0.02546 -0.02476 -3.12963 D50 2.09206 0.00014 0.00415 -0.04002 -0.03589 2.05617 D51 -1.00539 -0.00032 0.00111 -0.02771 -0.02661 -1.03200 D52 -2.04490 -0.00012 0.00411 -0.04233 -0.03816 -2.08306 D53 1.14084 -0.00058 0.00107 -0.03002 -0.02888 1.11195 D54 2.90718 -0.00096 0.01717 -0.07685 -0.05989 2.84729 D55 0.87085 0.00003 0.01637 -0.06991 -0.05332 0.81753 D56 -1.22997 -0.00038 0.01634 -0.07332 -0.05700 -1.28697 D57 -3.04847 0.00057 -0.00355 0.02653 0.02298 -3.02549 D58 -0.98198 0.00006 -0.00348 0.02231 0.01879 -0.96319 D59 1.14132 0.00010 -0.00341 0.02274 0.01936 1.16068 Item Value Threshold Converged? Maximum Force 0.003063 0.002500 NO RMS Force 0.000638 0.001667 YES Maximum Displacement 0.272796 0.010000 NO RMS Displacement 0.069172 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558176 0.000000 3 O 1.456733 2.418363 0.000000 4 C 1.528437 2.622058 2.438731 0.000000 5 C 2.437167 1.536602 2.374641 3.725790 0.000000 6 O 2.432523 1.417248 3.269583 2.742403 2.445395 7 C 2.330798 2.441128 1.357376 3.547874 1.534958 8 C 2.540342 3.950166 2.797528 1.528650 4.771059 9 O 2.347528 3.108547 3.616914 1.420206 4.509412 10 O 3.347936 2.441293 3.338518 4.796770 1.415017 11 O 3.476552 3.611964 2.259940 4.618509 2.445753 12 O 3.729060 4.966030 4.171618 2.345717 5.964199 13 H 1.094940 2.190251 2.055103 2.130656 3.023440 14 H 2.188491 1.096134 3.232299 3.239647 2.168837 15 H 2.165801 2.768904 2.836007 1.097584 3.783544 16 H 3.228347 2.167585 3.090120 4.260832 1.101282 17 H 3.268240 1.945679 4.076658 3.679318 2.716572 18 H 2.722376 4.256224 2.956486 2.161340 5.029408 19 H 2.865735 4.211656 2.563932 2.175162 4.713375 20 H 3.179475 4.003995 4.298682 1.919948 5.378063 21 H 3.958402 3.249929 3.599978 5.422265 1.933825 22 H 4.461284 5.800995 4.720837 3.201957 6.706978 6 7 8 9 10 6 O 0.000000 7 C 3.345463 0.000000 8 C 4.190623 4.121538 0.000000 9 O 3.167470 4.645222 2.407654 0.000000 10 O 3.534874 2.414681 5.811037 5.360659 0.000000 11 O 4.453326 1.204601 4.953538 5.783485 2.967264 12 O 4.896602 5.453671 1.429505 2.675278 7.057164 13 H 3.278733 2.907715 2.846961 2.456698 3.527191 14 H 2.087944 3.235833 4.585320 3.288668 2.450444 15 H 2.358196 3.719288 2.145044 2.084491 5.034067 16 H 2.448479 2.152948 5.345851 5.102245 2.095443 17 H 0.969536 3.915570 5.150327 3.925632 3.566732 18 H 4.792235 4.306630 1.100968 2.700474 5.857583 19 H 4.438814 3.800312 1.096897 3.361058 5.833212 20 H 3.868760 5.412727 2.437702 0.972206 6.299732 21 H 4.297881 2.453113 6.278794 6.128412 0.972910 22 H 5.816582 6.036695 1.964172 3.533363 7.768739 11 12 13 14 15 11 O 0.000000 12 O 6.305408 0.000000 13 H 3.947061 4.022859 0.000000 14 H 4.349021 5.539839 2.325997 0.000000 15 H 4.753900 2.625116 3.040492 3.563231 0.000000 16 H 2.801938 6.432780 3.988197 2.872653 4.033643 17 H 4.951295 5.814806 4.000254 2.268231 3.286289 18 H 5.079981 2.094299 2.600037 4.715361 3.056141 19 H 4.434686 2.100487 3.357824 5.017600 2.451291 20 H 6.510495 2.152680 3.318166 4.238438 2.363715 21 H 2.580774 7.592102 4.145094 3.394238 5.642040 22 H 6.778665 0.968098 4.652529 6.373621 3.529839 16 17 18 19 20 16 H 0.000000 17 H 2.505713 0.000000 18 H 5.777103 5.720802 0.000000 19 H 5.182642 5.404824 1.786699 0.000000 20 H 5.899596 4.625637 2.828919 3.441772 0.000000 21 H 2.414160 4.358473 6.296777 6.155681 7.046398 22 H 7.207659 6.748665 2.316465 2.393964 2.985067 21 22 21 H 0.000000 22 H 8.241269 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185691 -0.100949 -0.504543 2 6 0 0.853317 -1.182841 -0.082782 3 8 0 0.368888 1.186373 -0.107909 4 6 0 -1.592697 -0.251254 0.073266 5 6 0 2.128538 -0.376489 0.208344 6 8 0 0.389058 -1.863437 1.070408 7 6 0 1.687910 1.093835 0.198829 8 6 0 -2.423697 1.022825 -0.078165 9 8 0 -2.197111 -1.300062 -0.669480 10 8 0 3.114814 -0.588020 -0.784020 11 8 0 2.401220 2.048226 0.375998 12 8 0 -3.746229 0.647117 0.313289 13 1 0 -0.279305 -0.075117 -1.595168 14 1 0 1.032004 -1.872210 -0.916060 15 1 0 -1.536314 -0.503586 1.139962 16 1 0 2.494825 -0.622785 1.217301 17 1 0 0.978381 -2.617510 1.225558 18 1 0 -2.400974 1.353364 -1.128097 19 1 0 -2.024339 1.825899 0.553315 20 1 0 -3.135516 -1.284049 -0.415860 21 1 0 3.761226 0.133487 -0.693838 22 1 0 -4.341190 1.390167 0.136901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6630959 0.5809382 0.4737914 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.6935091040 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -685.948524146 A.U. after 15 cycles Convg = 0.7328D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003662441 RMS 0.000660995 Step number 6 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 4.23D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00107 0.00491 0.00556 0.01060 0.01320 Eigenvalues --- 0.01353 0.01408 0.01789 0.02201 0.03916 Eigenvalues --- 0.04209 0.04385 0.04750 0.05273 0.05368 Eigenvalues --- 0.05808 0.05957 0.06066 0.06322 0.06518 Eigenvalues --- 0.07623 0.07787 0.08520 0.10991 0.11569 Eigenvalues --- 0.13391 0.14736 0.15874 0.15957 0.16010 Eigenvalues --- 0.16114 0.17351 0.17837 0.19465 0.20130 Eigenvalues --- 0.22625 0.23270 0.25280 0.26914 0.27289 Eigenvalues --- 0.28709 0.29559 0.33691 0.34335 0.34397 Eigenvalues --- 0.34451 0.34590 0.34702 0.35534 0.40980 Eigenvalues --- 0.41318 0.41587 0.41880 0.45355 0.51360 Eigenvalues --- 0.51369 0.51506 0.51741 0.74426 0.98346 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.907 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.54853 -0.54853 Cosine: 0.907 > 0.500 Length: 1.103 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.14830822 RMS(Int)= 0.00932485 Iteration 2 RMS(Cart)= 0.01605338 RMS(Int)= 0.00137223 Iteration 3 RMS(Cart)= 0.00013618 RMS(Int)= 0.00136929 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00136929 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94453 -0.00296 -0.00169 -0.01688 -0.02030 2.92422 R2 2.75283 -0.00182 0.00100 0.00263 0.00398 2.75681 R3 2.88833 -0.00124 0.00117 -0.00220 -0.00103 2.88730 R4 2.06914 -0.00004 0.00044 0.00157 0.00201 2.07115 R5 2.90376 -0.00009 0.00143 0.00532 0.00538 2.90914 R6 2.67821 0.00053 -0.00056 -0.00071 -0.00127 2.67695 R7 2.07139 -0.00013 0.00014 0.00013 0.00027 2.07166 R8 2.56507 -0.00366 0.00141 0.00339 0.00677 2.57184 R9 2.88873 0.00098 -0.00003 0.00415 0.00411 2.89284 R10 2.68380 -0.00032 0.00049 0.00038 0.00087 2.68467 R11 2.07413 0.00003 -0.00009 0.00015 0.00006 2.07420 R12 2.90065 -0.00198 -0.00151 -0.00777 -0.00823 2.89242 R13 2.67399 0.00109 0.00031 0.00388 0.00420 2.67819 R14 2.08112 -0.00038 -0.00025 -0.00193 -0.00218 2.07894 R15 1.83216 -0.00023 0.00021 0.00006 0.00026 1.83242 R16 2.27637 0.00072 0.00078 0.00320 0.00398 2.28035 R17 2.70137 0.00011 -0.00014 -0.00003 -0.00016 2.70121 R18 2.08053 -0.00010 -0.00033 -0.00112 -0.00145 2.07908 R19 2.07283 -0.00006 -0.00029 -0.00097 -0.00126 2.07158 R20 1.83720 0.00029 0.00063 0.00259 0.00322 1.84042 R21 1.83853 0.00007 0.00076 0.00265 0.00341 1.84194 R22 1.82944 -0.00003 0.00051 0.00145 0.00196 1.83140 A1 1.86088 0.00046 -0.00217 -0.00950 -0.01638 1.84450 A2 2.02999 -0.00058 0.00064 -0.00146 0.00139 2.03139 A3 1.92091 -0.00061 0.00067 -0.00294 -0.00194 1.91896 A4 1.91179 -0.00008 0.00106 0.00142 0.00461 1.91640 A5 1.85762 0.00027 -0.00212 0.00283 0.00162 1.85923 A6 1.87566 0.00061 0.00163 0.00990 0.01047 1.88613 A7 1.81348 -0.00035 -0.00118 -0.01119 -0.01956 1.79392 A8 1.91266 -0.00051 0.00195 -0.00294 0.00059 1.91325 A9 1.91729 0.00005 -0.00041 0.00197 0.00394 1.92123 A10 1.94948 0.00045 -0.00360 -0.01446 -0.01588 1.93360 A11 1.91641 0.00028 0.00288 0.01898 0.02369 1.94010 A12 1.94974 0.00004 0.00030 0.00650 0.00543 1.95518 A13 1.95113 -0.00028 -0.00182 -0.01499 -0.02115 1.92998 A14 1.96169 -0.00015 -0.00080 -0.00616 -0.00695 1.95474 A15 1.84075 -0.00076 0.00330 0.00468 0.00797 1.84872 A16 1.92061 0.00000 0.00001 -0.00376 -0.00375 1.91686 A17 1.90959 0.00099 -0.00234 -0.00169 -0.00401 1.90558 A18 1.89211 0.00028 -0.00024 0.00718 0.00693 1.89904 A19 1.93944 -0.00040 0.00011 -0.00052 -0.00041 1.93903 A20 1.83720 -0.00092 -0.00169 -0.01190 -0.01805 1.81915 A21 1.94671 -0.00002 0.00118 0.00388 0.00585 1.95256 A22 1.90948 0.00051 0.00097 0.00479 0.00721 1.91669 A23 1.91658 0.00024 -0.00227 -0.01204 -0.01321 1.90337 A24 1.89166 0.00038 0.00312 0.01870 0.02344 1.91510 A25 1.95763 -0.00022 -0.00126 -0.00342 -0.00545 1.95218 A26 1.88031 -0.00024 -0.00088 -0.00412 -0.00500 1.87531 A27 1.92373 0.00098 0.00018 0.00167 -0.00066 1.92307 A28 2.15873 -0.00086 0.00002 -0.00249 -0.00130 2.15743 A29 2.19942 -0.00011 -0.00037 -0.00025 0.00040 2.19982 A30 1.83046 0.00022 0.00147 0.00608 0.00755 1.83801 A31 1.91079 0.00045 -0.00153 0.00154 0.00001 1.91080 A32 1.93399 -0.00008 0.00015 -0.00282 -0.00266 1.93133 A33 1.93815 -0.00008 -0.00161 -0.00165 -0.00327 1.93488 A34 1.95154 -0.00039 0.00083 -0.00422 -0.00339 1.94815 A35 1.89831 -0.00010 0.00063 0.00119 0.00182 1.90013 A36 1.83609 -0.00057 -0.00168 -0.01033 -0.01200 1.82408 A37 1.86213 0.00017 -0.00068 -0.00084 -0.00152 1.86062 A38 1.89332 0.00007 -0.00218 -0.00578 -0.00796 1.88535 D1 -0.25528 -0.00029 -0.02759 -0.16423 -0.19139 -0.44667 D2 1.83030 -0.00020 -0.03150 -0.18868 -0.22000 1.61029 D3 -2.30456 -0.00045 -0.03012 -0.18119 -0.21017 -2.51473 D4 -2.39288 -0.00015 -0.02772 -0.15773 -0.18567 -2.57854 D5 -0.30730 -0.00006 -0.03163 -0.18218 -0.21428 -0.52158 D6 1.84103 -0.00031 -0.03024 -0.17469 -0.20445 1.63658 D7 1.75260 -0.00003 -0.03093 -0.16753 -0.19921 1.55340 D8 -2.44500 0.00006 -0.03484 -0.19198 -0.22782 -2.67282 D9 -0.29668 -0.00019 -0.03346 -0.18449 -0.21799 -0.51466 D10 0.24742 0.00055 0.02008 0.11743 0.13634 0.38376 D11 2.45765 0.00008 0.02010 0.11021 0.13015 2.58779 D12 -1.80278 0.00089 0.02142 0.12406 0.14568 -1.65710 D13 2.87325 0.00046 -0.00979 0.04826 0.03708 2.91033 D14 -1.33049 0.00111 -0.01099 0.04578 0.03338 -1.29711 D15 0.76268 0.00019 -0.00895 0.04589 0.03552 0.79820 D16 0.76256 0.00033 -0.00821 0.06074 0.05411 0.81667 D17 2.84201 0.00098 -0.00942 0.05826 0.05041 2.89242 D18 -1.34800 0.00006 -0.00738 0.05836 0.05255 -1.29545 D19 -1.24870 -0.00027 -0.00714 0.05131 0.04402 -1.20468 D20 0.83074 0.00038 -0.00834 0.04884 0.04032 0.87107 D21 2.92392 -0.00054 -0.00630 0.04894 0.04247 2.96638 D22 0.17924 -0.00003 0.02498 0.14975 0.17409 0.35333 D23 -1.89838 0.00025 0.02810 0.16930 0.19757 -1.70081 D24 2.20868 0.00017 0.02818 0.16751 0.19517 2.40385 D25 -1.88107 0.00055 0.02515 0.16686 0.19186 -1.68922 D26 2.32449 0.00083 0.02828 0.18641 0.21534 2.53983 D27 0.14836 0.00075 0.02836 0.18463 0.21294 0.36131 D28 2.22914 -0.00003 0.02521 0.15490 0.17896 2.40810 D29 0.15152 0.00025 0.02833 0.17445 0.20244 0.35396 D30 -2.02461 0.00017 0.02842 0.17266 0.20005 -1.82456 D31 2.98616 -0.00016 -0.01297 -0.06205 -0.07187 2.91429 D32 -1.29708 -0.00063 -0.01530 -0.08575 -0.10408 -1.40116 D33 0.85714 0.00010 -0.01398 -0.06686 -0.08095 0.77619 D34 -0.13106 -0.00043 -0.00362 -0.01791 -0.02007 -0.15113 D35 2.95861 0.00001 -0.00745 -0.03904 -0.04517 2.91343 D36 2.98911 0.00020 -0.03425 0.00248 -0.03175 2.95736 D37 0.90836 -0.00005 -0.03241 0.00028 -0.03211 0.87624 D38 -1.18543 -0.00017 -0.03230 -0.00042 -0.03270 -1.21813 D39 0.95038 0.00060 -0.03635 0.00148 -0.03488 0.91550 D40 -1.13037 0.00034 -0.03451 -0.00072 -0.03524 -1.16561 D41 3.05903 0.00022 -0.03440 -0.00143 -0.03583 3.02320 D42 -1.16723 0.00031 -0.03492 -0.00129 -0.03621 -1.20344 D43 3.03521 0.00005 -0.03308 -0.00348 -0.03657 2.99864 D44 0.94143 -0.00007 -0.03297 -0.00419 -0.03716 0.90426 D45 -2.96514 0.00015 0.01490 0.09278 0.10769 -2.85744 D46 -0.85139 0.00007 0.01461 0.08727 0.10188 -0.74951 D47 1.23734 0.00082 0.01287 0.09477 0.10763 1.34497 D48 -0.04146 0.00031 -0.01441 -0.08831 -0.10229 -0.14375 D49 -3.12963 -0.00012 -0.01048 -0.06650 -0.07637 3.07719 D50 2.05617 -0.00012 -0.01519 -0.09688 -0.11219 1.94398 D51 -1.03200 -0.00055 -0.01126 -0.07507 -0.08627 -1.11827 D52 -2.08306 0.00001 -0.01615 -0.09664 -0.11230 -2.19537 D53 1.11195 -0.00042 -0.01223 -0.07483 -0.08638 1.02557 D54 2.84729 -0.00057 -0.02535 -0.10880 -0.13619 2.71110 D55 0.81753 0.00042 -0.02257 -0.08904 -0.10946 0.70808 D56 -1.28697 -0.00008 -0.02413 -0.10218 -0.12643 -1.41340 D57 -3.02549 -0.00008 0.00973 0.04394 0.05367 -2.97182 D58 -0.96319 0.00054 0.00795 0.04844 0.05639 -0.90681 D59 1.16068 0.00009 0.00820 0.04585 0.05405 1.21473 Item Value Threshold Converged? Maximum Force 0.003662 0.002500 NO RMS Force 0.000661 0.001667 YES Maximum Displacement 0.663894 0.010000 NO RMS Displacement 0.151242 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547432 0.000000 3 O 1.458840 2.396483 0.000000 4 C 1.527893 2.613573 2.443942 0.000000 5 C 2.412193 1.539448 2.373272 3.767321 0.000000 6 O 2.423517 1.416579 3.121727 2.790861 2.434024 7 C 2.318665 2.423021 1.360959 3.582140 1.530605 8 C 2.535770 3.942774 2.822696 1.530827 4.811218 9 O 2.354526 3.090728 3.633444 1.420665 4.496496 10 O 3.213894 2.450331 3.277140 4.700820 1.417238 11 O 3.465475 3.597760 2.264189 4.657068 2.443822 12 O 3.728419 4.967338 4.197888 2.354197 6.031710 13 H 1.096005 2.180146 2.058898 2.138775 2.894495 14 H 2.182005 1.096278 3.278565 3.145445 2.188627 15 H 2.162617 2.772598 2.812944 1.097618 3.898369 16 H 3.277843 2.174524 3.142486 4.435919 1.100127 17 H 3.250676 1.941821 3.970778 3.681307 2.748925 18 H 2.702399 4.225651 2.975854 2.162687 4.986128 19 H 2.873096 4.222728 2.600234 2.174664 4.810906 20 H 3.170138 4.007939 4.291752 1.913169 5.394878 21 H 3.772925 3.238611 3.473670 5.287163 1.936022 22 H 4.446611 5.791060 4.747554 3.203651 6.758805 6 7 8 9 10 6 O 0.000000 7 C 3.204399 0.000000 8 C 4.209905 4.172147 0.000000 9 O 3.304871 4.653300 2.406414 0.000000 10 O 3.600179 2.401607 5.677051 5.189613 0.000000 11 O 4.294273 1.206707 5.013463 5.795917 2.985163 12 O 4.974015 5.521925 1.429419 2.662205 6.937966 13 H 3.322716 2.831276 2.828594 2.493027 3.224357 14 H 2.091218 3.292797 4.515181 3.140673 2.513891 15 H 2.385923 3.777983 2.152106 2.084634 5.051985 16 H 2.468559 2.165591 5.540703 5.201001 2.092719 17 H 0.969674 3.830060 5.143409 3.974026 3.728276 18 H 4.805850 4.301273 1.100200 2.714761 5.606968 19 H 4.404658 3.897531 1.096233 3.357233 5.785939 20 H 4.055850 5.423211 2.383797 0.973909 6.138428 21 H 4.335963 2.394310 6.085189 5.918801 0.974714 22 H 5.882308 6.101194 1.959508 3.505458 7.610898 11 12 13 14 15 11 O 0.000000 12 O 6.388308 0.000000 13 H 3.865528 4.006065 0.000000 14 H 4.423594 5.432764 2.356767 0.000000 15 H 4.818899 2.658669 3.047741 3.463648 0.000000 16 H 2.792583 6.683968 3.918057 2.824043 4.311674 17 H 4.854519 5.845683 4.024278 2.243763 3.275993 18 H 5.078041 2.091337 2.561008 4.650498 3.059148 19 H 4.547806 2.097546 3.347721 4.990396 2.443994 20 H 6.522330 2.091603 3.309865 4.103743 2.397520 21 H 2.562138 7.423778 3.760590 3.449160 5.643415 22 H 6.862483 0.969135 4.604891 6.259838 3.568031 16 17 18 19 20 16 H 0.000000 17 H 2.528468 0.000000 18 H 5.864112 5.707685 0.000000 19 H 5.441133 5.372912 1.786695 0.000000 20 H 6.065606 4.733913 2.773584 3.390632 0.000000 21 H 2.459311 4.519049 5.957824 6.057132 6.838559 22 H 7.452698 6.774103 2.288512 2.404907 2.900811 21 22 21 H 0.000000 22 H 8.025028 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173059 -0.098119 -0.420108 2 6 0 0.834838 -1.194903 -0.000875 3 8 0 0.388576 1.158810 0.062499 4 6 0 -1.602953 -0.257404 0.094177 5 6 0 2.160891 -0.419185 0.097839 6 8 0 0.466007 -1.722679 1.260914 7 6 0 1.731539 1.042100 0.249678 8 6 0 -2.426213 1.019142 -0.095837 9 8 0 -2.179533 -1.303487 -0.674949 10 8 0 2.939594 -0.552774 -1.078740 11 8 0 2.466218 1.983659 0.422466 12 8 0 -3.775683 0.643935 0.189455 13 1 0 -0.211227 -0.023326 -1.512891 14 1 0 0.887577 -1.972230 -0.772112 15 1 0 -1.588405 -0.513499 1.161401 16 1 0 2.714110 -0.738660 0.993475 17 1 0 0.979797 -2.533479 1.398365 18 1 0 -2.327828 1.367961 -1.134627 19 1 0 -2.075577 1.809357 0.578212 20 1 0 -3.138201 -1.214365 -0.528280 21 1 0 3.520127 0.229173 -1.118834 22 1 0 -4.352072 1.379579 -0.067110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6615834 0.5748327 0.4828640 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 782.7574390233 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -685.949769561 A.U. after 13 cycles Convg = 0.6910D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004959160 RMS 0.000964921 Step number 7 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00077 0.00471 0.00555 0.01210 0.01329 Eigenvalues --- 0.01374 0.01410 0.01822 0.02218 0.03880 Eigenvalues --- 0.04178 0.04378 0.04782 0.05287 0.05388 Eigenvalues --- 0.05809 0.05993 0.06093 0.06362 0.06681 Eigenvalues --- 0.07540 0.07762 0.08700 0.11033 0.11334 Eigenvalues --- 0.13427 0.14611 0.15944 0.16004 0.16111 Eigenvalues --- 0.16428 0.17437 0.17900 0.19483 0.20127 Eigenvalues --- 0.22552 0.22917 0.25256 0.26933 0.27141 Eigenvalues --- 0.28562 0.29633 0.33559 0.34311 0.34398 Eigenvalues --- 0.34455 0.34578 0.34703 0.35314 0.41137 Eigenvalues --- 0.41344 0.41570 0.42222 0.45332 0.51366 Eigenvalues --- 0.51410 0.51519 0.52263 0.74277 0.99356 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.274 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.07447562 RMS(Int)= 0.00247418 Iteration 2 RMS(Cart)= 0.00416846 RMS(Int)= 0.00032180 Iteration 3 RMS(Cart)= 0.00000759 RMS(Int)= 0.00032177 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032177 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92422 -0.00289 0.00000 -0.01583 -0.01623 2.90800 R2 2.75681 -0.00169 0.00000 -0.00498 -0.00486 2.75195 R3 2.88730 -0.00229 0.00000 -0.00564 -0.00564 2.88166 R4 2.07115 -0.00038 0.00000 0.00065 0.00065 2.07180 R5 2.90914 -0.00196 0.00000 -0.00161 -0.00192 2.90721 R6 2.67695 0.00149 0.00000 0.00305 0.00305 2.67999 R7 2.07166 -0.00040 0.00000 -0.00084 -0.00084 2.07083 R8 2.57184 -0.00496 0.00000 -0.00511 -0.00467 2.56717 R9 2.89284 0.00018 0.00000 0.00026 0.00026 2.89311 R10 2.68467 -0.00006 0.00000 0.00134 0.00134 2.68600 R11 2.07420 -0.00003 0.00000 0.00010 0.00010 2.07430 R12 2.89242 0.00121 0.00000 -0.00320 -0.00300 2.88942 R13 2.67819 0.00135 0.00000 0.00534 0.00534 2.68353 R14 2.07894 -0.00034 0.00000 -0.00210 -0.00210 2.07684 R15 1.83242 -0.00064 0.00000 -0.00057 -0.00057 1.83185 R16 2.28035 -0.00238 0.00000 0.00098 0.00098 2.28133 R17 2.70121 0.00087 0.00000 0.00182 0.00182 2.70303 R18 2.07908 0.00031 0.00000 -0.00013 -0.00013 2.07894 R19 2.07158 0.00035 0.00000 0.00052 0.00052 2.07210 R20 1.84042 -0.00035 0.00000 0.00104 0.00104 1.84146 R21 1.84194 -0.00179 0.00000 -0.00136 -0.00136 1.84058 R22 1.83140 -0.00096 0.00000 -0.00025 -0.00025 1.83115 A1 1.84450 0.00073 0.00000 -0.00899 -0.01010 1.83440 A2 2.03139 -0.00034 0.00000 -0.00132 -0.00079 2.03060 A3 1.91896 -0.00111 0.00000 -0.01132 -0.01120 1.90776 A4 1.91640 -0.00067 0.00000 0.00086 0.00128 1.91768 A5 1.85923 0.00066 0.00000 0.01211 0.01229 1.87152 A6 1.88613 0.00080 0.00000 0.00965 0.00935 1.89548 A7 1.79392 -0.00016 0.00000 -0.01268 -0.01438 1.77953 A8 1.91325 -0.00135 0.00000 -0.00604 -0.00594 1.90731 A9 1.92123 0.00056 0.00000 0.00742 0.00810 1.92933 A10 1.93360 0.00032 0.00000 -0.01225 -0.01184 1.92176 A11 1.94010 0.00019 0.00000 0.01602 0.01643 1.95653 A12 1.95518 0.00038 0.00000 0.00589 0.00562 1.96080 A13 1.92998 -0.00003 0.00000 -0.01159 -0.01256 1.91741 A14 1.95474 0.00026 0.00000 -0.00033 -0.00033 1.95441 A15 1.84872 -0.00173 0.00000 -0.00115 -0.00116 1.84756 A16 1.91686 0.00002 0.00000 -0.00588 -0.00588 1.91098 A17 1.90558 0.00187 0.00000 0.00677 0.00677 1.91234 A18 1.89904 -0.00010 0.00000 0.00393 0.00393 1.90297 A19 1.93903 -0.00034 0.00000 -0.00351 -0.00354 1.93549 A20 1.81915 -0.00090 0.00000 -0.01391 -0.01495 1.80420 A21 1.95256 -0.00129 0.00000 -0.00843 -0.00829 1.94427 A22 1.91669 0.00090 0.00000 0.01172 0.01208 1.92877 A23 1.90337 0.00110 0.00000 -0.00261 -0.00263 1.90074 A24 1.91510 -0.00010 0.00000 0.01318 0.01367 1.92877 A25 1.95218 0.00024 0.00000 -0.00043 -0.00059 1.95159 A26 1.87531 0.00142 0.00000 0.00468 0.00468 1.87999 A27 1.92307 0.00036 0.00000 -0.00007 -0.00069 1.92238 A28 2.15743 -0.00103 0.00000 -0.00284 -0.00251 2.15491 A29 2.19982 0.00068 0.00000 0.00265 0.00293 2.20275 A30 1.83801 -0.00095 0.00000 0.00165 0.00165 1.83966 A31 1.91080 0.00055 0.00000 0.00079 0.00079 1.91159 A32 1.93133 0.00021 0.00000 -0.00079 -0.00079 1.93054 A33 1.93488 0.00036 0.00000 -0.00111 -0.00111 1.93377 A34 1.94815 0.00015 0.00000 -0.00057 -0.00057 1.94758 A35 1.90013 -0.00031 0.00000 0.00006 0.00006 1.90019 A36 1.82408 0.00100 0.00000 0.00178 0.00178 1.82587 A37 1.86062 0.00106 0.00000 0.00490 0.00490 1.86551 A38 1.88535 0.00154 0.00000 0.00292 0.00292 1.88828 D1 -0.44667 -0.00010 0.00000 -0.09218 -0.09218 -0.53885 D2 1.61029 -0.00042 0.00000 -0.11560 -0.11559 1.49470 D3 -2.51473 -0.00048 0.00000 -0.10729 -0.10709 -2.62182 D4 -2.57854 0.00043 0.00000 -0.08558 -0.08568 -2.66422 D5 -0.52158 0.00011 0.00000 -0.10900 -0.10909 -0.63067 D6 1.63658 0.00004 0.00000 -0.10069 -0.10060 1.53598 D7 1.55340 0.00053 0.00000 -0.08819 -0.08841 1.46499 D8 -2.67282 0.00021 0.00000 -0.11161 -0.11182 -2.78464 D9 -0.51466 0.00014 0.00000 -0.10330 -0.10332 -0.61799 D10 0.38376 0.00031 0.00000 0.06355 0.06325 0.44700 D11 2.58779 -0.00004 0.00000 0.05659 0.05652 2.64431 D12 -1.65710 0.00093 0.00000 0.07512 0.07521 -1.58189 D13 2.91033 0.00036 0.00000 0.05386 0.05353 2.96385 D14 -1.29711 0.00169 0.00000 0.06116 0.06082 -1.23630 D15 0.79820 0.00029 0.00000 0.05314 0.05280 0.85101 D16 0.81667 0.00016 0.00000 0.06598 0.06637 0.88305 D17 2.89242 0.00149 0.00000 0.07327 0.07367 2.96608 D18 -1.29545 0.00009 0.00000 0.06525 0.06565 -1.22980 D19 -1.20468 -0.00072 0.00000 0.04572 0.04566 -1.15902 D20 0.87107 0.00061 0.00000 0.05301 0.05295 0.92402 D21 2.96638 -0.00079 0.00000 0.04500 0.04494 3.01133 D22 0.35333 -0.00034 0.00000 0.08433 0.08407 0.43740 D23 -1.70081 -0.00047 0.00000 0.09978 0.09972 -1.60109 D24 2.40385 -0.00052 0.00000 0.09773 0.09755 2.50140 D25 -1.68922 0.00117 0.00000 0.10370 0.10357 -1.58565 D26 2.53983 0.00104 0.00000 0.11915 0.11921 2.65904 D27 0.36131 0.00100 0.00000 0.11709 0.11705 0.47836 D28 2.40810 0.00031 0.00000 0.09330 0.09296 2.50106 D29 0.35396 0.00018 0.00000 0.10875 0.10861 0.46257 D30 -1.82456 0.00013 0.00000 0.10669 0.10644 -1.71812 D31 2.91429 0.00030 0.00000 -0.01833 -0.01762 2.89667 D32 -1.40116 -0.00048 0.00000 -0.04363 -0.04429 -1.44545 D33 0.77619 0.00028 0.00000 -0.02753 -0.02758 0.74860 D34 -0.15113 -0.00021 0.00000 -0.00624 -0.00579 -0.15692 D35 2.91343 0.00010 0.00000 -0.00955 -0.00920 2.90423 D36 2.95736 0.00004 0.00000 0.00927 0.00928 2.96663 D37 0.87624 -0.00013 0.00000 0.00925 0.00925 0.88550 D38 -1.21813 -0.00024 0.00000 0.00916 0.00916 -1.20897 D39 0.91550 0.00084 0.00000 0.00662 0.00662 0.92212 D40 -1.16561 0.00067 0.00000 0.00660 0.00660 -1.15901 D41 3.02320 0.00056 0.00000 0.00651 0.00651 3.02971 D42 -1.20344 0.00017 0.00000 0.00436 0.00435 -1.19909 D43 2.99864 -0.00000 0.00000 0.00433 0.00433 3.00296 D44 0.90426 -0.00010 0.00000 0.00424 0.00424 0.90850 D45 -2.85744 -0.00058 0.00000 0.02629 0.02630 -2.83114 D46 -0.74951 -0.00026 0.00000 0.02889 0.02890 -0.72062 D47 1.34497 0.00062 0.00000 0.03595 0.03594 1.38091 D48 -0.14375 0.00034 0.00000 -0.05144 -0.05139 -0.19514 D49 3.07719 0.00011 0.00000 -0.04773 -0.04756 3.02962 D50 1.94398 -0.00112 0.00000 -0.07007 -0.07016 1.87382 D51 -1.11827 -0.00135 0.00000 -0.06636 -0.06633 -1.18460 D52 -2.19537 -0.00018 0.00000 -0.06384 -0.06377 -2.25914 D53 1.02557 -0.00040 0.00000 -0.06012 -0.05994 0.96562 D54 2.71110 0.00028 0.00000 -0.00651 -0.00698 2.70412 D55 0.70808 0.00145 0.00000 0.01676 0.01725 0.72533 D56 -1.41340 0.00067 0.00000 0.00223 0.00220 -1.41119 D57 -2.97182 -0.00006 0.00000 0.02943 0.02943 -2.94239 D58 -0.90681 0.00023 0.00000 0.03075 0.03075 -0.87606 D59 1.21473 0.00019 0.00000 0.02967 0.02967 1.24440 Item Value Threshold Converged? Maximum Force 0.004959 0.002500 NO RMS Force 0.000965 0.001667 YES Maximum Displacement 0.291377 0.010000 NO RMS Displacement 0.074900 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538845 0.000000 3 O 1.456267 2.378353 0.000000 4 C 1.524909 2.603093 2.440488 0.000000 5 C 2.390814 1.538432 2.369400 3.769487 0.000000 6 O 2.412583 1.418191 3.029572 2.812045 2.424509 7 C 2.304421 2.406822 1.358489 3.583980 1.529017 8 C 2.533133 3.937511 2.854168 1.530965 4.823415 9 O 2.351621 3.045208 3.637698 1.421372 4.450709 10 O 3.126939 2.444892 3.238933 4.619403 1.420063 11 O 3.452041 3.582745 2.260904 4.658790 2.444602 12 O 3.728319 4.959388 4.218607 2.356538 6.045186 13 H 1.096351 2.164631 2.066045 2.143361 2.817051 14 H 2.179994 1.095834 3.291975 3.095682 2.199136 15 H 2.155742 2.777913 2.773561 1.097672 3.933746 16 H 3.292379 2.181607 3.166658 4.501214 1.099017 17 H 3.240242 1.946179 3.899238 3.679670 2.762804 18 H 2.704944 4.212433 3.042860 2.163335 4.975068 19 H 2.866038 4.232179 2.619710 2.174423 4.851316 20 H 3.165064 3.973737 4.298899 1.915416 5.363758 21 H 3.693353 3.235089 3.443092 5.215088 1.941330 22 H 4.444566 5.781354 4.785357 3.204277 6.772524 6 7 8 9 10 6 O 0.000000 7 C 3.115760 0.000000 8 C 4.228550 4.203368 0.000000 9 O 3.323430 4.636341 2.412856 0.000000 10 O 3.621281 2.400297 5.575586 5.057683 0.000000 11 O 4.190362 1.207225 5.050598 5.784519 3.011640 12 O 5.005587 5.548613 1.430384 2.676119 6.838246 13 H 3.327641 2.790628 2.811652 2.521539 3.045534 14 H 2.096143 3.312967 4.471261 3.035720 2.543906 15 H 2.415646 3.774270 2.155170 2.082815 5.026714 16 H 2.492484 2.173313 5.629441 5.195971 2.093914 17 H 0.969374 3.767921 5.145417 3.952371 3.805111 18 H 4.818253 4.340307 1.100129 2.719662 5.463266 19 H 4.418222 3.940850 1.096508 3.362369 5.719117 20 H 4.095904 5.416573 2.382944 0.974461 6.005594 21 H 4.341879 2.403388 5.993510 5.800477 0.973995 22 H 5.913695 6.141896 1.962229 3.508234 7.495319 11 12 13 14 15 11 O 0.000000 12 O 6.421489 0.000000 13 H 3.827479 4.005226 0.000000 14 H 4.452946 5.371329 2.370225 0.000000 15 H 4.808251 2.662091 3.050284 3.424859 0.000000 16 H 2.787445 6.780425 3.863061 2.802353 4.427964 17 H 4.778318 5.850391 4.029868 2.246014 3.281738 18 H 5.130676 2.091344 2.541502 4.605743 3.061919 19 H 4.594275 2.098210 3.314417 4.969017 2.448589 20 H 6.521424 2.103462 3.321166 4.001544 2.411251 21 H 2.607018 7.334750 3.584716 3.483084 5.624124 22 H 6.916348 0.969002 4.590344 6.193868 3.576908 16 17 18 19 20 16 H 0.000000 17 H 2.552439 0.000000 18 H 5.914148 5.704769 0.000000 19 H 5.572470 5.381208 1.786901 0.000000 20 H 6.090810 4.732367 2.759685 3.394745 0.000000 21 H 2.462829 4.579792 5.823595 5.998366 6.717743 22 H 7.554093 6.780014 2.280826 2.418473 2.894511 21 22 21 H 0.000000 22 H 7.921524 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164174 -0.087982 -0.381399 2 6 0 0.822382 -1.194738 0.030720 3 8 0 0.406982 1.144321 0.143888 4 6 0 -1.599700 -0.244195 0.108716 5 6 0 2.163844 -0.441579 0.032475 6 8 0 0.509575 -1.636591 1.341515 7 6 0 1.753067 1.011881 0.270402 8 6 0 -2.430305 1.017769 -0.139065 9 8 0 -2.147042 -1.327303 -0.631280 10 8 0 2.812691 -0.536007 -1.227152 11 8 0 2.499276 1.942905 0.454140 12 8 0 -3.781924 0.644601 0.143553 13 1 0 -0.175248 -0.000789 -1.474221 14 1 0 0.809589 -2.012421 -0.698721 15 1 0 -1.597583 -0.465975 1.183748 16 1 0 2.805199 -0.799256 0.850135 17 1 0 0.984195 -2.468020 1.493657 18 1 0 -2.322304 1.328833 -1.188760 19 1 0 -2.093402 1.835157 0.509550 20 1 0 -3.111488 -1.232113 -0.529511 21 1 0 3.397322 0.239305 -1.303074 22 1 0 -4.363430 1.352933 -0.171218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574313 0.5752859 0.4908387 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.4452988929 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -685.950508775 A.U. after 12 cycles Convg = 0.9151D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002901116 RMS 0.000686177 Step number 8 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 5.18D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00166 0.00380 0.00560 0.01020 0.01269 Eigenvalues --- 0.01337 0.01392 0.01850 0.02095 0.03882 Eigenvalues --- 0.04132 0.04359 0.04761 0.05270 0.05308 Eigenvalues --- 0.05805 0.05933 0.06238 0.06346 0.06743 Eigenvalues --- 0.07379 0.07719 0.08471 0.11026 0.11177 Eigenvalues --- 0.13432 0.13721 0.15913 0.16003 0.16049 Eigenvalues --- 0.16119 0.16739 0.17244 0.19554 0.20033 Eigenvalues --- 0.22342 0.22804 0.25100 0.26576 0.27185 Eigenvalues --- 0.27669 0.29100 0.33908 0.34293 0.34374 Eigenvalues --- 0.34458 0.34606 0.34685 0.36384 0.40764 Eigenvalues --- 0.41287 0.41386 0.41683 0.44676 0.51334 Eigenvalues --- 0.51372 0.51422 0.51643 0.73167 0.97850 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.493 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.04920958 RMS(Int)= 0.00156702 Iteration 2 RMS(Cart)= 0.00165742 RMS(Int)= 0.00003348 Iteration 3 RMS(Cart)= 0.00000661 RMS(Int)= 0.00003317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003317 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90800 -0.00070 0.00000 -0.00825 -0.00825 2.89974 R2 2.75195 -0.00035 0.00000 -0.00946 -0.00945 2.74249 R3 2.88166 -0.00123 0.00000 -0.00736 -0.00736 2.87430 R4 2.07180 -0.00026 0.00000 -0.00031 -0.00031 2.07149 R5 2.90721 -0.00156 0.00000 -0.00676 -0.00674 2.90048 R6 2.67999 0.00092 0.00000 0.00516 0.00516 2.68515 R7 2.07083 -0.00041 0.00000 -0.00212 -0.00212 2.06871 R8 2.56717 -0.00188 0.00000 -0.01101 -0.01102 2.55615 R9 2.89311 -0.00074 0.00000 -0.00443 -0.00443 2.88867 R10 2.68600 -0.00056 0.00000 -0.00093 -0.00093 2.68507 R11 2.07430 0.00004 0.00000 0.00044 0.00044 2.07474 R12 2.88942 0.00290 0.00000 0.00408 0.00407 2.89350 R13 2.68353 0.00040 0.00000 0.00448 0.00448 2.68801 R14 2.07684 -0.00019 0.00000 -0.00209 -0.00209 2.07475 R15 1.83185 -0.00053 0.00000 -0.00131 -0.00131 1.83054 R16 2.28133 -0.00278 0.00000 -0.00241 -0.00241 2.27891 R17 2.70303 0.00026 0.00000 0.00148 0.00148 2.70452 R18 2.07894 0.00034 0.00000 0.00092 0.00092 2.07986 R19 2.07210 0.00023 0.00000 0.00126 0.00126 2.07336 R20 1.84146 -0.00078 0.00000 -0.00161 -0.00161 1.83986 R21 1.84058 -0.00138 0.00000 -0.00408 -0.00408 1.83650 R22 1.83115 -0.00084 0.00000 -0.00186 -0.00186 1.82929 A1 1.83440 0.00040 0.00000 -0.00026 -0.00027 1.83412 A2 2.03060 -0.00016 0.00000 -0.00334 -0.00333 2.02727 A3 1.90776 -0.00069 0.00000 -0.01585 -0.01583 1.89193 A4 1.91768 -0.00035 0.00000 -0.00317 -0.00321 1.91447 A5 1.87152 0.00021 0.00000 0.01319 0.01319 1.88470 A6 1.89548 0.00061 0.00000 0.01048 0.01042 1.90590 A7 1.77953 0.00012 0.00000 -0.00157 -0.00164 1.77790 A8 1.90731 -0.00125 0.00000 -0.01426 -0.01432 1.89299 A9 1.92933 0.00052 0.00000 0.00955 0.00956 1.93890 A10 1.92176 0.00026 0.00000 -0.00510 -0.00515 1.91661 A11 1.95653 0.00003 0.00000 0.00788 0.00784 1.96436 A12 1.96080 0.00026 0.00000 0.00253 0.00258 1.96338 A13 1.91741 0.00050 0.00000 0.00170 0.00168 1.91909 A14 1.95441 0.00057 0.00000 0.00586 0.00588 1.96029 A15 1.84756 -0.00114 0.00000 -0.00820 -0.00824 1.83931 A16 1.91098 0.00001 0.00000 -0.00413 -0.00416 1.90682 A17 1.91234 0.00081 0.00000 0.00870 0.00872 1.92106 A18 1.90297 -0.00026 0.00000 0.00137 0.00138 1.90435 A19 1.93549 -0.00000 0.00000 -0.00387 -0.00392 1.93157 A20 1.80420 -0.00007 0.00000 -0.00572 -0.00578 1.79842 A21 1.94427 -0.00134 0.00000 -0.02043 -0.02043 1.92384 A22 1.92877 0.00066 0.00000 0.01649 0.01651 1.94527 A23 1.90074 0.00066 0.00000 0.00109 0.00089 1.90163 A24 1.92877 -0.00041 0.00000 0.00351 0.00352 1.93229 A25 1.95159 0.00046 0.00000 0.00417 0.00425 1.95584 A26 1.87999 0.00089 0.00000 0.00718 0.00718 1.88717 A27 1.92238 -0.00072 0.00000 -0.00132 -0.00138 1.92100 A28 2.15491 -0.00015 0.00000 -0.00258 -0.00261 2.15231 A29 2.20275 0.00088 0.00000 0.00508 0.00505 2.20780 A30 1.83966 -0.00104 0.00000 -0.00321 -0.00321 1.83645 A31 1.91159 0.00038 0.00000 0.00306 0.00306 1.91465 A32 1.93054 0.00014 0.00000 -0.00081 -0.00082 1.92972 A33 1.93377 0.00039 0.00000 0.00148 0.00148 1.93525 A34 1.94758 0.00036 0.00000 0.00061 0.00061 1.94819 A35 1.90019 -0.00023 0.00000 -0.00107 -0.00107 1.89912 A36 1.82587 0.00048 0.00000 0.00556 0.00556 1.83143 A37 1.86551 0.00051 0.00000 0.00616 0.00616 1.87167 A38 1.88828 0.00091 0.00000 0.00732 0.00732 1.89560 D1 -0.53885 0.00025 0.00000 -0.01163 -0.01167 -0.55052 D2 1.49470 0.00009 0.00000 -0.02407 -0.02406 1.47065 D3 -2.62182 -0.00008 0.00000 -0.02424 -0.02428 -2.64610 D4 -2.66422 0.00050 0.00000 -0.00529 -0.00530 -2.66953 D5 -0.63067 0.00034 0.00000 -0.01773 -0.01769 -0.64836 D6 1.53598 0.00017 0.00000 -0.01791 -0.01791 1.51807 D7 1.46499 0.00038 0.00000 -0.00381 -0.00386 1.46113 D8 -2.78464 0.00022 0.00000 -0.01625 -0.01625 -2.80089 D9 -0.61799 0.00004 0.00000 -0.01642 -0.01647 -0.63445 D10 0.44700 -0.00017 0.00000 -0.00014 -0.00016 0.44685 D11 2.64431 -0.00032 0.00000 -0.00625 -0.00628 2.63803 D12 -1.58189 0.00034 0.00000 0.01209 0.01209 -1.56980 D13 2.96385 0.00030 0.00000 0.07259 0.07260 3.03645 D14 -1.23630 0.00089 0.00000 0.08127 0.08126 -1.15504 D15 0.85101 0.00024 0.00000 0.06984 0.06986 0.92087 D16 0.88305 0.00015 0.00000 0.07767 0.07770 0.96074 D17 2.96608 0.00074 0.00000 0.08636 0.08635 3.05244 D18 -1.22980 0.00009 0.00000 0.07493 0.07496 -1.15484 D19 -1.15902 -0.00025 0.00000 0.05754 0.05752 -1.10149 D20 0.92402 0.00034 0.00000 0.06623 0.06618 0.99020 D21 3.01133 -0.00031 0.00000 0.05480 0.05478 3.06611 D22 0.43740 -0.00039 0.00000 0.01653 0.01652 0.45392 D23 -1.60109 -0.00050 0.00000 0.02793 0.02784 -1.57326 D24 2.50140 -0.00060 0.00000 0.02524 0.02523 2.52664 D25 -1.58565 0.00086 0.00000 0.03573 0.03574 -1.54991 D26 2.65904 0.00076 0.00000 0.04713 0.04705 2.70610 D27 0.47836 0.00066 0.00000 0.04443 0.04445 0.52281 D28 2.50106 0.00030 0.00000 0.03044 0.03046 2.53152 D29 0.46257 0.00020 0.00000 0.04184 0.04178 0.50434 D30 -1.71812 0.00010 0.00000 0.03914 0.03917 -1.67895 D31 2.89667 0.00021 0.00000 0.01328 0.01325 2.90991 D32 -1.44545 -0.00017 0.00000 0.00124 0.00129 -1.44416 D33 0.74860 0.00026 0.00000 0.00956 0.00955 0.75815 D34 -0.15692 0.00004 0.00000 0.01227 0.01230 -0.14462 D35 2.90423 0.00023 0.00000 0.02764 0.02759 2.93183 D36 2.96663 -0.00008 0.00000 0.03496 0.03496 3.00160 D37 0.88550 -0.00015 0.00000 0.03344 0.03345 0.91895 D38 -1.20897 -0.00020 0.00000 0.03332 0.03333 -1.17564 D39 0.92212 0.00047 0.00000 0.03601 0.03600 0.95812 D40 -1.15901 0.00040 0.00000 0.03449 0.03448 -1.12453 D41 3.02971 0.00035 0.00000 0.03437 0.03436 3.06407 D42 -1.19909 0.00013 0.00000 0.03449 0.03449 -1.16459 D43 3.00296 0.00006 0.00000 0.03298 0.03298 3.03594 D44 0.90850 0.00001 0.00000 0.03286 0.03286 0.94136 D45 -2.83114 -0.00064 0.00000 -0.03354 -0.03351 -2.86465 D46 -0.72062 -0.00018 0.00000 -0.02660 -0.02661 -0.74722 D47 1.38091 0.00003 0.00000 -0.02169 -0.02171 1.35920 D48 -0.19514 0.00019 0.00000 -0.01855 -0.01856 -0.21371 D49 3.02962 0.00006 0.00000 -0.03400 -0.03402 2.99561 D50 1.87382 -0.00109 0.00000 -0.04455 -0.04457 1.82925 D51 -1.18460 -0.00122 0.00000 -0.06000 -0.06002 -1.24462 D52 -2.25914 -0.00035 0.00000 -0.03629 -0.03630 -2.29544 D53 0.96562 -0.00048 0.00000 -0.05174 -0.05175 0.91387 D54 2.70412 0.00067 0.00000 0.09481 0.09482 2.79895 D55 0.72533 0.00110 0.00000 0.11214 0.11212 0.83745 D56 -1.41119 0.00086 0.00000 0.10420 0.10421 -1.30699 D57 -2.94239 -0.00007 0.00000 0.00849 0.00849 -2.93391 D58 -0.87606 -0.00002 0.00000 0.01103 0.01103 -0.86503 D59 1.24440 0.00021 0.00000 0.01111 0.01111 1.25551 Item Value Threshold Converged? Maximum Force 0.002901 0.002500 NO RMS Force 0.000686 0.001667 YES Maximum Displacement 0.195956 0.010000 NO RMS Displacement 0.049285 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534477 0.000000 3 O 1.451264 2.370675 0.000000 4 C 1.521015 2.593387 2.430473 0.000000 5 C 2.383068 1.534868 2.365449 3.758478 0.000000 6 O 2.398848 1.420920 2.997037 2.792021 2.419367 7 C 2.296915 2.400203 1.352654 3.569257 1.531173 8 C 2.532961 3.935390 2.891928 1.528619 4.835165 9 O 2.340753 2.979433 3.629114 1.420880 4.397592 10 O 3.087437 2.426697 3.215002 4.576615 1.422433 11 O 3.444915 3.574502 2.253002 4.639035 2.448547 12 O 3.727624 4.945336 4.233157 2.352374 6.041435 13 H 1.096185 2.148979 2.071287 2.147501 2.796231 14 H 2.182190 1.094713 3.292901 3.084513 2.200662 15 H 2.149451 2.791812 2.724584 1.097905 3.927078 16 H 3.298083 2.189528 3.174920 4.509645 1.097910 17 H 3.232717 1.952902 3.870562 3.661381 2.761515 18 H 2.724181 4.210567 3.141892 2.163881 5.006752 19 H 2.851366 4.244856 2.635545 2.172267 4.869672 20 H 3.161730 3.912906 4.306812 1.918276 5.318790 21 H 3.709923 3.236737 3.482907 5.227566 1.946054 22 H 4.450445 5.772274 4.827292 3.201733 6.783626 6 7 8 9 10 6 O 0.000000 7 C 3.083511 0.000000 8 C 4.230135 4.233121 0.000000 9 O 3.230852 4.606789 2.417891 0.000000 10 O 3.618773 2.404741 5.531563 4.986240 0.000000 11 O 4.144423 1.205948 5.085655 5.759583 3.043147 12 O 4.978329 5.555077 1.431169 2.699976 6.794533 13 H 3.312398 2.787430 2.794371 2.548205 2.979102 14 H 2.099429 3.318177 4.448072 2.964115 2.534972 15 H 2.421866 3.730192 2.154302 2.079817 5.000307 16 H 2.512246 2.176929 5.669979 5.142072 2.098063 17 H 0.968678 3.738910 5.142951 3.854112 3.822859 18 H 4.817882 4.423960 1.100615 2.712929 5.429030 19 H 4.455341 3.961040 1.097174 3.367167 5.669612 20 H 4.002137 5.401293 2.405948 0.973611 5.938814 21 H 4.340893 2.456352 6.026791 5.785668 0.971836 22 H 5.895527 6.176815 1.967115 3.524513 7.457206 11 12 13 14 15 11 O 0.000000 12 O 6.428684 0.000000 13 H 3.834506 4.013434 0.000000 14 H 4.462015 5.344718 2.363633 0.000000 15 H 4.742729 2.641216 3.052755 3.447249 0.000000 16 H 2.780469 6.798218 3.848142 2.800239 4.448493 17 H 4.733883 5.817496 4.022365 2.258907 3.291404 18 H 5.239816 2.093442 2.535759 4.568583 3.064531 19 H 4.611599 2.099834 3.262042 4.959722 2.458750 20 H 6.512432 2.148221 3.352679 3.926426 2.403141 21 H 2.691054 7.363370 3.587620 3.485318 5.632508 22 H 6.961832 0.968020 4.596944 6.162577 3.561442 16 17 18 19 20 16 H 0.000000 17 H 2.564077 0.000000 18 H 5.967276 5.696861 0.000000 19 H 5.636417 5.416595 1.787156 0.000000 20 H 6.045006 4.624594 2.767278 3.422420 0.000000 21 H 2.431186 4.577783 5.886292 6.020276 6.714431 22 H 7.589462 6.753460 2.285252 2.429010 2.928460 21 22 21 H 0.000000 22 H 7.967324 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158968 -0.069386 -0.381050 2 6 0 0.811861 -1.186879 0.023083 3 8 0 0.423480 1.148195 0.152258 4 6 0 -1.589883 -0.212735 0.114348 5 6 0 2.159610 -0.452498 0.014470 6 8 0 0.496922 -1.600021 1.345634 7 6 0 1.762159 1.002175 0.279897 8 6 0 -2.442384 1.013663 -0.211022 9 8 0 -2.106654 -1.356424 -0.551853 10 8 0 2.759266 -0.540203 -1.272401 11 8 0 2.510913 1.921795 0.498935 12 8 0 -3.779763 0.645948 0.141748 13 1 0 -0.162053 0.007599 -1.474524 14 1 0 0.780076 -2.014349 -0.692935 15 1 0 -1.582882 -0.367542 1.201262 16 1 0 2.824396 -0.823899 0.805372 17 1 0 0.960063 -2.432840 1.519559 18 1 0 -2.368765 1.242352 -1.285097 19 1 0 -2.098461 1.884757 0.360558 20 1 0 -3.071991 -1.297134 -0.439926 21 1 0 3.419004 0.170912 -1.331789 22 1 0 -4.387077 1.309783 -0.215402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6622030 0.5782781 0.4950732 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 786.0997223281 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -685.951061897 A.U. after 12 cycles Convg = 0.6589D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002785420 RMS 0.000546624 Step number 9 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00151 0.00403 0.00561 0.00841 0.01284 Eigenvalues --- 0.01339 0.01393 0.01792 0.02073 0.03918 Eigenvalues --- 0.04249 0.04401 0.04756 0.05278 0.05324 Eigenvalues --- 0.05811 0.05988 0.06342 0.06418 0.06872 Eigenvalues --- 0.07586 0.07787 0.08731 0.10992 0.11119 Eigenvalues --- 0.13421 0.13699 0.15917 0.15990 0.16115 Eigenvalues --- 0.16157 0.17138 0.17274 0.19533 0.20061 Eigenvalues --- 0.22521 0.22665 0.25227 0.26482 0.27203 Eigenvalues --- 0.28467 0.29165 0.33926 0.34343 0.34363 Eigenvalues --- 0.34464 0.34610 0.34718 0.36752 0.40434 Eigenvalues --- 0.41256 0.41446 0.41779 0.45207 0.51367 Eigenvalues --- 0.51409 0.51564 0.51640 0.74190 0.98111 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.684 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.13563 -0.13563 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.04692186 RMS(Int)= 0.00124818 Iteration 2 RMS(Cart)= 0.00159838 RMS(Int)= 0.00015038 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00015037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89974 0.00230 -0.00112 0.00287 0.00168 2.90142 R2 2.74249 0.00130 -0.00128 0.00360 0.00249 2.74498 R3 2.87430 0.00077 -0.00100 0.00060 -0.00040 2.87390 R4 2.07149 0.00023 -0.00004 0.00067 0.00063 2.07212 R5 2.90048 0.00008 -0.00091 -0.00377 -0.00487 2.89560 R6 2.68515 0.00026 0.00070 0.00164 0.00234 2.68749 R7 2.06871 -0.00007 -0.00029 -0.00079 -0.00108 2.06763 R8 2.55615 0.00279 -0.00150 0.00462 0.00331 2.55945 R9 2.88867 -0.00075 -0.00060 -0.00332 -0.00392 2.88475 R10 2.68507 0.00011 -0.00013 0.00002 -0.00010 2.68497 R11 2.07474 -0.00011 0.00006 -0.00029 -0.00023 2.07451 R12 2.89350 0.00242 0.00055 0.00849 0.00899 2.90249 R13 2.68801 -0.00045 0.00061 0.00026 0.00087 2.68888 R14 2.07475 0.00008 -0.00028 -0.00047 -0.00075 2.07400 R15 1.83054 0.00011 -0.00018 -0.00024 -0.00042 1.83012 R16 2.27891 -0.00034 -0.00033 -0.00134 -0.00166 2.27725 R17 2.70452 -0.00052 0.00020 -0.00093 -0.00073 2.70379 R18 2.07986 0.00002 0.00012 0.00024 0.00037 2.08023 R19 2.07336 0.00005 0.00017 0.00030 0.00047 2.07383 R20 1.83986 -0.00036 -0.00022 -0.00085 -0.00107 1.83879 R21 1.83650 0.00047 -0.00055 0.00019 -0.00036 1.83614 R22 1.82929 0.00008 -0.00025 -0.00027 -0.00052 1.82877 A1 1.83412 -0.00006 -0.00004 -0.00637 -0.00674 1.82738 A2 2.02727 -0.00022 -0.00045 0.00039 0.00013 2.02740 A3 1.89193 0.00052 -0.00215 0.00440 0.00222 1.89415 A4 1.91447 0.00034 -0.00044 0.00099 0.00070 1.91517 A5 1.88470 -0.00044 0.00179 -0.00431 -0.00248 1.88222 A6 1.90590 -0.00017 0.00141 0.00412 0.00546 1.91136 A7 1.77790 -0.00013 -0.00022 -0.01106 -0.01200 1.76589 A8 1.89299 0.00034 -0.00194 -0.00093 -0.00274 1.89025 A9 1.93890 -0.00010 0.00130 0.00478 0.00633 1.94523 A10 1.91661 0.00019 -0.00070 0.00031 -0.00026 1.91635 A11 1.96436 -0.00015 0.00106 0.00349 0.00478 1.96914 A12 1.96338 -0.00012 0.00035 0.00212 0.00233 1.96571 A13 1.91909 0.00047 0.00023 -0.00079 -0.00093 1.91816 A14 1.96029 0.00017 0.00080 0.00082 0.00162 1.96191 A15 1.83931 0.00052 -0.00112 0.00266 0.00154 1.84086 A16 1.90682 -0.00007 -0.00056 -0.00013 -0.00070 1.90611 A17 1.92106 -0.00077 0.00118 -0.00370 -0.00252 1.91854 A18 1.90435 -0.00014 0.00019 -0.00264 -0.00245 1.90190 A19 1.93157 0.00032 -0.00053 0.00327 0.00273 1.93430 A20 1.79842 0.00101 -0.00078 -0.00492 -0.00644 1.79198 A21 1.92384 -0.00023 -0.00277 -0.00447 -0.00711 1.91673 A22 1.94527 -0.00024 0.00224 0.00659 0.00903 1.95431 A23 1.90163 -0.00039 0.00012 -0.00476 -0.00455 1.89708 A24 1.93229 -0.00050 0.00048 0.00181 0.00254 1.93484 A25 1.95584 0.00038 0.00058 0.00469 0.00517 1.96101 A26 1.88717 -0.00018 0.00097 0.00101 0.00198 1.88916 A27 1.92100 -0.00136 -0.00019 -0.00794 -0.00867 1.91234 A28 2.15231 0.00111 -0.00035 0.00366 0.00346 2.15577 A29 2.20780 0.00023 0.00069 0.00283 0.00368 2.21148 A30 1.83645 -0.00021 -0.00043 -0.00148 -0.00192 1.83453 A31 1.91465 -0.00015 0.00042 -0.00085 -0.00043 1.91422 A32 1.92972 0.00000 -0.00011 -0.00020 -0.00031 1.92941 A33 1.93525 0.00010 0.00020 0.00023 0.00043 1.93568 A34 1.94819 0.00020 0.00008 0.00187 0.00195 1.95014 A35 1.89912 0.00004 -0.00014 0.00034 0.00020 1.89932 A36 1.83143 -0.00016 0.00075 -0.00105 -0.00030 1.83113 A37 1.87167 -0.00048 0.00083 -0.00153 -0.00069 1.87098 A38 1.89560 -0.00043 0.00099 -0.00113 -0.00014 1.89546 D1 -0.55052 -0.00004 -0.00158 -0.04584 -0.04735 -0.59787 D2 1.47065 0.00024 -0.00326 -0.05108 -0.05430 1.41635 D3 -2.64610 0.00025 -0.00329 -0.04587 -0.04903 -2.69513 D4 -2.66953 -0.00030 -0.00072 -0.04263 -0.04336 -2.71289 D5 -0.64836 -0.00002 -0.00240 -0.04787 -0.05030 -0.69867 D6 1.51807 -0.00001 -0.00243 -0.04266 -0.04504 1.47303 D7 1.46113 -0.00034 -0.00052 -0.05193 -0.05252 1.40861 D8 -2.80089 -0.00006 -0.00220 -0.05718 -0.05946 -2.86035 D9 -0.63445 -0.00005 -0.00223 -0.05197 -0.05420 -0.68865 D10 0.44685 -0.00026 -0.00002 0.01126 0.01105 0.45790 D11 2.63803 -0.00036 -0.00085 0.00829 0.00738 2.64541 D12 -1.56980 -0.00063 0.00164 0.01129 0.01289 -1.55691 D13 3.03645 0.00001 0.00985 0.02754 0.03731 3.07376 D14 -1.15504 -0.00051 0.01102 0.02519 0.03612 -1.11891 D15 0.92087 0.00012 0.00948 0.03043 0.03983 0.96070 D16 0.96074 -0.00003 0.01054 0.03484 0.04548 1.00622 D17 3.05244 -0.00055 0.01171 0.03249 0.04429 3.09673 D18 -1.15484 0.00008 0.01017 0.03773 0.04800 -1.10684 D19 -1.10149 0.00040 0.00780 0.03704 0.04483 -1.05666 D20 0.99020 -0.00011 0.00898 0.03469 0.04365 1.03384 D21 3.06611 0.00052 0.00743 0.03994 0.04735 3.11346 D22 0.45392 0.00042 0.00224 0.06017 0.06237 0.51629 D23 -1.57326 0.00045 0.00378 0.07020 0.07397 -1.49929 D24 2.52664 0.00030 0.00342 0.06263 0.06596 2.59260 D25 -1.54991 0.00003 0.00485 0.06657 0.07144 -1.47847 D26 2.70610 0.00006 0.00638 0.07660 0.08304 2.78914 D27 0.52281 -0.00009 0.00603 0.06903 0.07504 0.59785 D28 2.53152 0.00016 0.00413 0.06091 0.06496 2.59648 D29 0.50434 0.00018 0.00567 0.07094 0.07656 0.58090 D30 -1.67895 0.00004 0.00531 0.06337 0.06856 -1.61039 D31 2.90991 0.00005 0.00180 0.00281 0.00493 2.91484 D32 -1.44416 0.00017 0.00017 -0.01047 -0.01061 -1.45477 D33 0.75815 0.00002 0.00129 -0.00404 -0.00275 0.75540 D34 -0.14462 0.00037 0.00167 0.02948 0.03109 -0.11353 D35 2.93183 0.00005 0.00374 0.00690 0.01063 2.94246 D36 3.00160 0.00003 0.00474 -0.00062 0.00412 3.00572 D37 0.91895 0.00010 0.00454 0.00037 0.00491 0.92386 D38 -1.17564 0.00014 0.00452 0.00061 0.00514 -1.17050 D39 0.95812 -0.00023 0.00488 -0.00206 0.00283 0.96095 D40 -1.12453 -0.00015 0.00468 -0.00106 0.00362 -1.12091 D41 3.06407 -0.00011 0.00466 -0.00082 0.00384 3.06791 D42 -1.16459 -0.00004 0.00468 -0.00208 0.00260 -1.16199 D43 3.03594 0.00003 0.00447 -0.00108 0.00339 3.03933 D44 0.94136 0.00007 0.00446 -0.00084 0.00362 0.94497 D45 -2.86465 -0.00012 -0.00455 -0.00855 -0.01309 -2.87775 D46 -0.74722 -0.00002 -0.00361 -0.00800 -0.01161 -0.75883 D47 1.35920 -0.00050 -0.00294 -0.01160 -0.01455 1.34465 D48 -0.21371 -0.00058 -0.00252 -0.05792 -0.06041 -0.27412 D49 2.99561 -0.00029 -0.00461 -0.03447 -0.03909 2.95652 D50 1.82925 -0.00051 -0.00604 -0.06759 -0.07364 1.75561 D51 -1.24462 -0.00022 -0.00814 -0.04414 -0.05233 -1.29694 D52 -2.29544 -0.00062 -0.00492 -0.06373 -0.06856 -2.36401 D53 0.91387 -0.00033 -0.00702 -0.04028 -0.04724 0.86663 D54 2.79895 0.00075 0.01286 0.03523 0.04780 2.84675 D55 0.83745 -0.00012 0.01521 0.04598 0.06149 0.89894 D56 -1.30699 0.00053 0.01413 0.04389 0.05801 -1.24898 D57 -2.93391 0.00005 0.00115 0.00880 0.00995 -2.92395 D58 -0.86503 -0.00020 0.00150 0.00705 0.00855 -0.85649 D59 1.25551 0.00006 0.00151 0.00894 0.01045 1.26597 Item Value Threshold Converged? Maximum Force 0.002785 0.002500 NO RMS Force 0.000547 0.001667 YES Maximum Displacement 0.194546 0.010000 NO RMS Displacement 0.047149 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535366 0.000000 3 O 1.452581 2.366290 0.000000 4 C 1.520802 2.594067 2.431962 0.000000 5 C 2.370110 1.532288 2.363686 3.757665 0.000000 6 O 2.398198 1.422159 2.956174 2.810642 2.417991 7 C 2.298668 2.395747 1.354403 3.573257 1.535929 8 C 2.532435 3.936773 2.919020 1.526544 4.837717 9 O 2.341910 2.960761 3.633003 1.420826 4.373574 10 O 3.019885 2.418902 3.171525 4.512031 1.422891 11 O 3.447732 3.567632 2.255898 4.642923 2.454384 12 O 3.725584 4.941552 4.249581 2.348672 6.041980 13 H 1.096517 2.151650 2.070859 2.151556 2.755349 14 H 2.187084 1.094143 3.301733 3.069280 2.201293 15 H 2.148658 2.808057 2.702610 1.097782 3.949020 16 H 3.307636 2.193391 3.195600 4.546620 1.097514 17 H 3.233683 1.955162 3.835787 3.673894 2.766666 18 H 2.725738 4.204239 3.189055 2.161890 4.995065 19 H 2.848528 4.256619 2.659279 2.170401 4.888369 20 H 3.163413 3.895200 4.314243 1.917626 5.298743 21 H 3.673155 3.236029 3.470765 5.192922 1.945850 22 H 4.448088 5.767197 4.854623 3.197110 6.783497 6 7 8 9 10 6 O 0.000000 7 C 3.032038 0.000000 8 C 4.250205 4.259554 0.000000 9 O 3.240000 4.604025 2.413992 0.000000 10 O 3.629987 2.405139 5.443967 4.908073 0.000000 11 O 4.078077 1.205068 5.120710 5.759401 3.066328 12 O 4.999167 5.572791 1.430785 2.694608 6.709286 13 H 3.321464 2.781233 2.778711 2.575014 2.861638 14 H 2.101667 3.332835 4.429420 2.923119 2.549780 15 H 2.456457 3.722357 2.150587 2.081591 4.972363 16 H 2.540480 2.182662 5.716436 5.139342 2.101715 17 H 0.968457 3.693286 5.157084 3.853516 3.866511 18 H 4.830466 4.462344 1.100810 2.706571 5.315050 19 H 4.480107 3.992709 1.097425 3.364302 5.595720 20 H 4.011318 5.402330 2.405844 0.973046 5.858462 21 H 4.343742 2.479552 5.978635 5.735549 0.971644 22 H 5.916374 6.204892 1.966482 3.514091 7.359938 11 12 13 14 15 11 O 0.000000 12 O 6.453584 0.000000 13 H 3.832681 4.007743 0.000000 14 H 4.478325 5.315197 2.387365 0.000000 15 H 4.725940 2.633838 3.056089 3.447161 0.000000 16 H 2.776509 6.846346 3.817737 2.781831 4.522711 17 H 4.670102 5.830046 4.036096 2.262705 3.320416 18 H 5.295778 2.093562 2.517737 4.543188 3.061687 19 H 4.651032 2.101048 3.231821 4.954045 2.455694 20 H 6.517009 2.145038 3.377630 3.883022 2.398841 21 H 2.742222 7.315493 3.504709 3.502093 5.624860 22 H 7.003220 0.967743 4.584093 6.129254 3.555406 16 17 18 19 20 16 H 0.000000 17 H 2.583895 0.000000 18 H 5.987612 5.702884 0.000000 19 H 5.709445 5.438796 1.787645 0.000000 20 H 6.051156 4.622177 2.767650 3.422307 0.000000 21 H 2.413055 4.600986 5.817684 5.984561 6.664008 22 H 7.637675 6.765623 2.282474 2.433923 2.920573 21 22 21 H 0.000000 22 H 7.911713 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154538 -0.063742 0.365943 2 6 0 -0.807078 -1.191458 -0.035181 3 8 0 -0.442037 1.141871 -0.182315 4 6 0 1.587205 -0.197343 -0.126455 5 6 0 -2.157038 -0.470021 0.035828 6 8 0 -0.527670 -1.559364 -1.380214 7 6 0 -1.781706 0.981015 -0.299877 8 6 0 2.443469 1.012354 0.239305 9 8 0 2.098654 -1.361857 0.506850 10 8 0 -2.658774 -0.515124 1.366560 11 8 0 -2.542074 1.885031 -0.538172 12 8 0 3.778384 0.648231 -0.124787 13 1 0 0.149719 0.026020 1.458769 14 1 0 -0.741362 -2.037850 0.655073 15 1 0 1.584531 -0.315814 -1.217822 16 1 0 -2.873813 -0.867165 -0.694273 17 1 0 -0.981025 -2.394649 -1.566433 18 1 0 2.369959 1.205192 1.320597 19 1 0 2.102984 1.903457 -0.303233 20 1 0 3.063117 -1.307437 0.389942 21 1 0 -3.352274 0.161952 1.435240 22 1 0 4.389960 1.291161 0.261403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575608 0.5782025 0.5003726 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 786.8633269832 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -685.951261225 A.U. after 15 cycles Convg = 0.6988D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002434608 RMS 0.000378240 Step number 10 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.45D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00244 0.00375 0.00563 0.00648 0.01288 Eigenvalues --- 0.01339 0.01398 0.01682 0.02291 0.03918 Eigenvalues --- 0.04127 0.04321 0.04861 0.05285 0.05308 Eigenvalues --- 0.05816 0.05991 0.06366 0.06476 0.06985 Eigenvalues --- 0.07562 0.07769 0.08776 0.10946 0.11119 Eigenvalues --- 0.13410 0.13660 0.15933 0.15989 0.16138 Eigenvalues --- 0.16164 0.16987 0.17216 0.19500 0.19994 Eigenvalues --- 0.22179 0.22841 0.25308 0.26165 0.27056 Eigenvalues --- 0.28016 0.29403 0.33013 0.34310 0.34372 Eigenvalues --- 0.34487 0.34588 0.34676 0.34930 0.40816 Eigenvalues --- 0.41325 0.41451 0.41723 0.44806 0.51366 Eigenvalues --- 0.51409 0.51482 0.51665 0.73368 0.98079 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.160 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.92943 0.13341 -0.06285 Cosine: 0.993 > 0.500 Length: 0.989 GDIIS step was calculated using 3 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.02227276 RMS(Int)= 0.00033468 Iteration 2 RMS(Cart)= 0.00045004 RMS(Int)= 0.00002517 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002517 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90142 0.00086 -0.00064 0.00752 0.00686 2.90828 R2 2.74498 0.00067 -0.00077 0.00231 0.00151 2.74649 R3 2.87390 0.00041 -0.00043 0.00203 0.00159 2.87549 R4 2.07212 -0.00014 -0.00006 -0.00042 -0.00049 2.07163 R5 2.89560 0.00031 -0.00008 -0.00221 -0.00226 2.89334 R6 2.68749 -0.00096 0.00016 -0.00099 -0.00084 2.68666 R7 2.06763 0.00017 -0.00006 0.00008 0.00002 2.06765 R8 2.55945 0.00243 -0.00093 0.00335 0.00242 2.56187 R9 2.88475 0.00055 -0.00000 0.00019 0.00018 2.88493 R10 2.68497 0.00013 -0.00005 0.00044 0.00039 2.68536 R11 2.07451 0.00018 0.00004 0.00008 0.00012 2.07463 R12 2.90249 0.00094 -0.00038 0.00646 0.00612 2.90860 R13 2.68888 -0.00055 0.00022 -0.00174 -0.00152 2.68735 R14 2.07400 0.00021 -0.00008 0.00072 0.00064 2.07464 R15 1.83012 0.00028 -0.00005 0.00042 0.00037 1.83048 R16 2.27725 0.00020 -0.00003 -0.00098 -0.00102 2.27623 R17 2.70379 -0.00013 0.00014 -0.00093 -0.00079 2.70301 R18 2.08023 -0.00012 0.00003 -0.00015 -0.00012 2.08011 R19 2.07383 0.00004 0.00005 0.00036 0.00040 2.07424 R20 1.83879 0.00012 -0.00003 -0.00055 -0.00058 1.83821 R21 1.83614 0.00049 -0.00023 0.00086 0.00063 1.83677 R22 1.82877 0.00037 -0.00008 0.00038 0.00030 1.82907 A1 1.82738 -0.00007 0.00046 0.00213 0.00249 1.82987 A2 2.02740 -0.00020 -0.00022 -0.00405 -0.00422 2.02318 A3 1.89415 0.00027 -0.00115 0.00649 0.00535 1.89950 A4 1.91517 0.00020 -0.00025 0.00026 0.00004 1.91521 A5 1.88222 -0.00021 0.00100 -0.00473 -0.00371 1.87852 A6 1.91136 0.00000 0.00027 -0.00022 0.00003 1.91139 A7 1.76589 0.00053 0.00074 0.00338 0.00404 1.76994 A8 1.89025 0.00008 -0.00071 0.00001 -0.00070 1.88955 A9 1.94523 -0.00027 0.00015 -0.00161 -0.00142 1.94381 A10 1.91635 -0.00040 -0.00031 0.00361 0.00332 1.91967 A11 1.96914 0.00006 0.00016 -0.00231 -0.00214 1.96700 A12 1.96571 0.00003 -0.00000 -0.00239 -0.00240 1.96331 A13 1.91816 0.00006 0.00017 0.00689 0.00691 1.92507 A14 1.96191 0.00003 0.00025 0.00182 0.00208 1.96399 A15 1.84086 0.00025 -0.00063 0.00143 0.00080 1.84166 A16 1.90611 -0.00006 -0.00021 0.00042 0.00021 1.90633 A17 1.91854 -0.00031 0.00073 -0.00195 -0.00122 1.91732 A18 1.90190 -0.00009 0.00026 -0.00409 -0.00383 1.89807 A19 1.93430 0.00019 -0.00044 0.00266 0.00221 1.93652 A20 1.79198 0.00021 0.00009 0.00281 0.00288 1.79486 A21 1.91673 -0.00001 -0.00078 -0.00262 -0.00342 1.91331 A22 1.95431 0.00012 0.00040 0.00377 0.00419 1.95849 A23 1.89708 -0.00020 0.00038 -0.00229 -0.00194 1.89514 A24 1.93484 0.00005 0.00004 -0.00210 -0.00206 1.93278 A25 1.96101 -0.00014 -0.00010 0.00043 0.00034 1.96135 A26 1.88916 -0.00054 0.00031 -0.00249 -0.00218 1.88698 A27 1.91234 -0.00046 0.00053 -0.00348 -0.00303 1.90931 A28 2.15577 0.00010 -0.00041 0.00236 0.00195 2.15772 A29 2.21148 0.00040 0.00006 0.00221 0.00226 2.21374 A30 1.83453 0.00069 -0.00007 0.00098 0.00091 1.83545 A31 1.91422 -0.00029 0.00022 -0.00164 -0.00142 1.91280 A32 1.92941 -0.00005 -0.00003 0.00108 0.00105 1.93046 A33 1.93568 -0.00014 0.00006 0.00005 0.00012 1.93580 A34 1.95014 -0.00031 -0.00010 -0.00035 -0.00045 1.94969 A35 1.89932 0.00010 -0.00008 -0.00013 -0.00021 1.89911 A36 1.83113 -0.00021 0.00037 -0.00027 0.00010 1.83122 A37 1.87098 -0.00003 0.00044 -0.00117 -0.00074 1.87024 A38 1.89546 -0.00025 0.00047 -0.00130 -0.00083 1.89463 D1 -0.59787 0.00031 0.00261 0.01912 0.02171 -0.57615 D2 1.41635 0.00014 0.00232 0.02471 0.02703 1.44338 D3 -2.69513 0.00006 0.00193 0.02062 0.02256 -2.67257 D4 -2.71289 0.00023 0.00273 0.01968 0.02239 -2.69049 D5 -0.69867 0.00006 0.00244 0.02527 0.02771 -0.67096 D6 1.47303 -0.00002 0.00205 0.02118 0.02324 1.49627 D7 1.40861 0.00015 0.00346 0.01765 0.02109 1.42970 D8 -2.86035 -0.00002 0.00317 0.02324 0.02641 -2.83395 D9 -0.68865 -0.00010 0.00279 0.01915 0.02193 -0.66672 D10 0.45790 -0.00048 -0.00079 -0.02929 -0.03012 0.42777 D11 2.64541 -0.00065 -0.00091 -0.03271 -0.03364 2.61177 D12 -1.55691 -0.00066 -0.00015 -0.03562 -0.03576 -1.59267 D13 3.07376 -0.00021 0.00193 -0.01254 -0.01064 3.06312 D14 -1.11891 -0.00042 0.00256 -0.01299 -0.01046 -1.12938 D15 0.96070 -0.00008 0.00158 -0.00886 -0.00730 0.95340 D16 1.00622 -0.00013 0.00167 -0.01278 -0.01107 0.99515 D17 3.09673 -0.00033 0.00230 -0.01323 -0.01089 3.08584 D18 -1.10684 0.00000 0.00132 -0.00909 -0.00773 -1.11457 D19 -1.05666 0.00001 0.00045 -0.00705 -0.00660 -1.06326 D20 1.03384 -0.00020 0.00108 -0.00749 -0.00642 1.02742 D21 3.11346 0.00014 0.00010 -0.00336 -0.00326 3.11020 D22 0.51629 -0.00015 -0.00336 -0.00321 -0.00660 0.50970 D23 -1.49929 -0.00002 -0.00347 -0.00091 -0.00439 -1.50368 D24 2.59260 0.00009 -0.00307 -0.00225 -0.00531 2.58729 D25 -1.47847 -0.00035 -0.00280 -0.00623 -0.00905 -1.48751 D26 2.78914 -0.00022 -0.00290 -0.00393 -0.00684 2.78230 D27 0.59785 -0.00011 -0.00250 -0.00526 -0.00776 0.59009 D28 2.59648 -0.00012 -0.00267 -0.00417 -0.00686 2.58962 D29 0.58090 0.00001 -0.00278 -0.00186 -0.00466 0.57625 D30 -1.61039 0.00011 -0.00238 -0.00320 -0.00558 -1.61597 D31 2.91484 -0.00017 0.00048 0.01356 0.01407 2.92892 D32 -1.45477 0.00030 0.00083 0.01924 0.02004 -1.43473 D33 0.75540 0.00009 0.00079 0.01721 0.01800 0.77340 D34 -0.11353 0.00017 -0.00142 0.02636 0.02499 -0.08854 D35 2.94246 0.00075 0.00098 0.03938 0.04041 2.98286 D36 3.00572 0.00012 0.00191 0.01345 0.01536 3.02108 D37 0.92386 0.00005 0.00176 0.01368 0.01543 0.93929 D38 -1.17050 0.00014 0.00173 0.01420 0.01594 -1.15457 D39 0.96095 -0.00000 0.00206 0.01181 0.01387 0.97482 D40 -1.12091 -0.00008 0.00191 0.01203 0.01394 -1.10697 D41 3.06791 0.00001 0.00189 0.01255 0.01444 3.08236 D42 -1.16199 0.00001 0.00198 0.01235 0.01434 -1.14766 D43 3.03933 -0.00007 0.00183 0.01258 0.01441 3.05374 D44 0.94497 0.00002 0.00181 0.01310 0.01491 0.95988 D45 -2.87775 -0.00003 -0.00118 -0.02809 -0.02927 -2.90702 D46 -0.75883 -0.00002 -0.00085 -0.02613 -0.02698 -0.78581 D47 1.34465 -0.00021 -0.00034 -0.03080 -0.03114 1.31351 D48 -0.27412 0.00009 0.00310 -0.01418 -0.01106 -0.28518 D49 2.95652 -0.00049 0.00062 -0.02772 -0.02707 2.92945 D50 1.75561 0.00009 0.00240 -0.01675 -0.01435 1.74126 D51 -1.29694 -0.00048 -0.00008 -0.03029 -0.03036 -1.32731 D52 -2.36401 -0.00019 0.00256 -0.01918 -0.01662 -2.38063 D53 0.86663 -0.00076 0.00008 -0.03272 -0.03263 0.83400 D54 2.84675 0.00023 0.00259 0.05342 0.05600 2.90275 D55 0.89894 0.00010 0.00271 0.05264 0.05535 0.95429 D56 -1.24898 0.00028 0.00246 0.05666 0.05912 -1.18986 D57 -2.92395 0.00000 -0.00017 -0.00834 -0.00850 -2.93246 D58 -0.85649 -0.00001 0.00009 -0.00968 -0.00959 -0.86608 D59 1.26597 -0.00019 -0.00004 -0.01005 -0.01009 1.25588 Item Value Threshold Converged? Maximum Force 0.002435 0.002500 YES RMS Force 0.000378 0.001667 YES Maximum Displacement 0.094637 0.010000 NO RMS Displacement 0.022200 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538996 0.000000 3 O 1.453378 2.372102 0.000000 4 C 1.521646 2.594452 2.433335 0.000000 5 C 2.375930 1.531090 2.364904 3.756025 0.000000 6 O 2.400242 1.421717 2.978132 2.796813 2.419449 7 C 2.305915 2.400105 1.355684 3.571026 1.539166 8 C 2.534977 3.939623 2.916429 1.526641 4.840919 9 O 2.343469 2.966445 3.634717 1.421033 4.380963 10 O 3.024845 2.414356 3.162757 4.518047 1.422086 11 O 3.456790 3.569255 2.257755 4.637172 2.458258 12 O 3.728726 4.943140 4.244329 2.349246 6.040391 13 H 1.096259 2.158601 2.068637 2.152127 2.777139 14 H 2.189291 1.094156 3.301821 3.078708 2.198736 15 H 2.149600 2.803849 2.707715 1.097846 3.935441 16 H 3.313823 2.195560 3.201003 4.541248 1.097853 17 H 3.236776 1.953453 3.851186 3.668894 2.757597 18 H 2.733943 4.215274 3.193975 2.160892 5.016580 19 H 2.844863 4.253334 2.648801 2.171408 4.879607 20 H 3.167746 3.894684 4.317638 1.917659 5.301641 21 H 3.705257 3.238351 3.493384 5.224154 1.944882 22 H 4.452707 5.771463 4.847674 3.198135 6.786008 6 7 8 9 10 6 O 0.000000 7 C 3.044474 0.000000 8 C 4.238813 4.259092 0.000000 9 O 3.222485 4.609113 2.413204 0.000000 10 O 3.626788 2.405503 5.458731 4.925338 0.000000 11 O 4.080012 1.204531 5.119586 5.763054 3.080333 12 O 4.976420 5.564526 1.430369 2.702129 6.725584 13 H 3.322297 2.802612 2.784671 2.573634 2.886883 14 H 2.099648 3.334544 4.440513 2.941694 2.540714 15 H 2.439467 3.709758 2.147893 2.083370 4.966018 16 H 2.544956 2.184284 5.713946 5.144007 2.101508 17 H 0.968651 3.695457 5.152291 3.849818 3.853333 18 H 4.825502 4.481909 1.100747 2.697886 5.349943 19 H 4.473737 3.979098 1.097638 3.364879 5.593649 20 H 3.976738 5.404765 2.415256 0.972739 5.879095 21 H 4.342239 2.502229 6.028714 5.773149 0.971978 22 H 5.895604 6.198453 1.965675 3.522700 7.382983 11 12 13 14 15 11 O 0.000000 12 O 6.439092 0.000000 13 H 3.865101 4.018013 0.000000 14 H 4.480521 5.332562 2.388444 0.000000 15 H 4.701951 2.624346 3.056630 3.454413 0.000000 16 H 2.770656 6.835363 3.838856 2.784574 4.503458 17 H 4.659720 5.817493 4.038649 2.263497 3.312487 18 H 5.323757 2.093233 2.530295 4.557754 3.059508 19 H 4.633868 2.100537 3.229208 4.956780 2.458697 20 H 6.517094 2.161768 3.387865 3.898153 2.388465 21 H 2.781406 7.362731 3.565105 3.494236 5.636832 22 H 6.992008 0.967904 4.597959 6.149650 3.545768 16 17 18 19 20 16 H 0.000000 17 H 2.575577 0.000000 18 H 6.004586 5.703614 0.000000 19 H 5.696093 5.435315 1.787633 0.000000 20 H 6.045780 4.600020 2.774044 3.432260 0.000000 21 H 2.390642 4.577004 5.895615 6.018376 6.707719 22 H 7.630162 6.754544 2.284545 2.429114 2.941855 21 22 21 H 0.000000 22 H 7.969771 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154683 -0.068780 0.385656 2 6 0 -0.810822 -1.190786 -0.035547 3 8 0 -0.441018 1.150181 -0.135481 4 6 0 1.584699 -0.197888 -0.118120 5 6 0 -2.159051 -0.467399 0.021261 6 8 0 -0.511437 -1.556140 -1.376503 7 6 0 -1.778232 0.990759 -0.291441 8 6 0 2.446086 1.007125 0.251460 9 8 0 2.101433 -1.368353 0.500210 10 8 0 -2.677511 -0.526676 1.344143 11 8 0 -2.531126 1.892808 -0.556679 12 8 0 3.774124 0.653377 -0.144938 13 1 0 0.156936 0.004065 1.479490 14 1 0 -0.758387 -2.040743 0.651476 15 1 0 1.574903 -0.302840 -1.210894 16 1 0 -2.868238 -0.852215 -0.723219 17 1 0 -0.978731 -2.380973 -1.575430 18 1 0 2.392983 1.179762 1.337287 19 1 0 2.093701 1.907709 -0.267754 20 1 0 3.062058 -1.326050 0.353130 21 1 0 -3.405451 0.115330 1.395844 22 1 0 4.390315 1.296194 0.234448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6562514 0.5784305 0.4995057 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 786.4407151661 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -685.951426053 A.U. after 12 cycles Convg = 0.5068D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001206709 RMS 0.000223369 Step number 11 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 1.76D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00225 0.00436 0.00461 0.00598 0.01296 Eigenvalues --- 0.01339 0.01399 0.01535 0.02239 0.03910 Eigenvalues --- 0.04105 0.04360 0.04878 0.05256 0.05316 Eigenvalues --- 0.05814 0.06005 0.06374 0.06462 0.07018 Eigenvalues --- 0.07593 0.07767 0.08719 0.11016 0.11209 Eigenvalues --- 0.13415 0.13622 0.15932 0.16047 0.16122 Eigenvalues --- 0.16141 0.17056 0.17334 0.19642 0.20112 Eigenvalues --- 0.22416 0.22952 0.25206 0.26391 0.27179 Eigenvalues --- 0.28275 0.29280 0.33625 0.34321 0.34410 Eigenvalues --- 0.34494 0.34610 0.34709 0.35950 0.40882 Eigenvalues --- 0.41296 0.41666 0.42158 0.44726 0.51367 Eigenvalues --- 0.51416 0.51490 0.51689 0.72652 0.97980 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.023 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.27980 -0.13697 -0.22131 0.04561 0.03286 Cosine: 0.929 > 0.500 Length: 1.027 GDIIS step was calculated using 5 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01275379 RMS(Int)= 0.00009926 Iteration 2 RMS(Cart)= 0.00014282 RMS(Int)= 0.00003088 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003088 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90828 -0.00020 0.00334 -0.00229 0.00110 2.90938 R2 2.74649 -0.00009 0.00168 -0.00041 0.00127 2.74776 R3 2.87549 -0.00004 0.00115 -0.00093 0.00022 2.87571 R4 2.07163 -0.00011 -0.00004 -0.00053 -0.00058 2.07105 R5 2.89334 0.00017 -0.00074 -0.00085 -0.00157 2.89177 R6 2.68666 -0.00066 -0.00040 -0.00143 -0.00184 2.68482 R7 2.06765 0.00026 0.00005 0.00067 0.00072 2.06837 R8 2.56187 0.00121 0.00217 0.00107 0.00320 2.56507 R9 2.88493 0.00033 -0.00017 0.00133 0.00116 2.88609 R10 2.68536 -0.00006 0.00012 -0.00023 -0.00010 2.68526 R11 2.07463 0.00007 -0.00004 0.00013 0.00010 2.07473 R12 2.90860 -0.00065 0.00277 -0.00105 0.00169 2.91029 R13 2.68735 0.00029 -0.00083 0.00120 0.00037 2.68772 R14 2.07464 -0.00004 0.00031 -0.00034 -0.00004 2.07460 R15 1.83048 0.00018 0.00016 0.00027 0.00044 1.83092 R16 2.27623 0.00031 -0.00036 0.00007 -0.00029 2.27594 R17 2.70301 0.00002 -0.00050 0.00014 -0.00036 2.70264 R18 2.08011 -0.00002 -0.00005 -0.00001 -0.00006 2.08005 R19 2.07424 -0.00006 0.00006 -0.00017 -0.00010 2.07413 R20 1.83821 0.00024 -0.00022 0.00044 0.00022 1.83843 R21 1.83677 0.00004 0.00049 -0.00023 0.00026 1.83703 R22 1.82907 0.00021 0.00016 0.00029 0.00045 1.82953 A1 1.82987 0.00008 0.00009 0.00039 0.00046 1.83033 A2 2.02318 0.00016 -0.00087 -0.00100 -0.00185 2.02133 A3 1.89950 -0.00003 0.00342 -0.00137 0.00204 1.90154 A4 1.91521 -0.00026 0.00032 -0.00120 -0.00085 1.91435 A5 1.87852 0.00012 -0.00283 0.00362 0.00079 1.87930 A6 1.91139 -0.00007 -0.00034 -0.00003 -0.00037 1.91103 A7 1.76994 0.00025 0.00002 -0.00060 -0.00059 1.76935 A8 1.88955 0.00034 0.00073 0.00137 0.00214 1.89169 A9 1.94381 -0.00031 -0.00051 -0.00165 -0.00217 1.94164 A10 1.91967 -0.00044 0.00168 -0.00249 -0.00078 1.91889 A11 1.96700 0.00006 -0.00107 0.00186 0.00080 1.96780 A12 1.96331 0.00012 -0.00073 0.00127 0.00053 1.96385 A13 1.92507 -0.00038 0.00208 -0.00067 0.00123 1.92630 A14 1.96399 -0.00020 0.00036 -0.00045 -0.00008 1.96391 A15 1.84166 0.00012 0.00113 -0.00136 -0.00023 1.84143 A16 1.90633 0.00004 0.00048 0.00042 0.00090 1.90723 A17 1.91732 -0.00009 -0.00161 0.00042 -0.00119 1.91613 A18 1.89807 0.00010 -0.00166 0.00168 0.00002 1.89808 A19 1.93652 0.00003 0.00143 -0.00083 0.00061 1.93712 A20 1.79486 -0.00015 0.00083 -0.00346 -0.00271 1.79215 A21 1.91331 -0.00004 -0.00010 -0.00317 -0.00324 1.91007 A22 1.95849 0.00012 0.00077 0.00433 0.00513 1.96362 A23 1.89514 0.00016 -0.00118 0.00113 0.00004 1.89517 A24 1.93278 0.00005 -0.00094 0.00191 0.00098 1.93376 A25 1.96135 -0.00013 0.00052 -0.00100 -0.00052 1.96083 A26 1.88698 -0.00019 -0.00104 -0.00054 -0.00158 1.88539 A27 1.90931 0.00020 -0.00196 0.00012 -0.00200 1.90731 A28 2.15772 -0.00055 0.00133 -0.00258 -0.00118 2.15655 A29 2.21374 0.00034 0.00066 0.00220 0.00294 2.21668 A30 1.83545 0.00016 0.00018 0.00018 0.00036 1.83580 A31 1.91280 -0.00009 -0.00072 -0.00017 -0.00089 1.91191 A32 1.93046 -0.00007 0.00034 -0.00032 0.00002 1.93048 A33 1.93580 -0.00002 0.00002 0.00037 0.00038 1.93618 A34 1.94969 -0.00006 0.00012 -0.00048 -0.00036 1.94933 A35 1.89911 0.00007 0.00005 0.00041 0.00046 1.89957 A36 1.83122 -0.00015 -0.00051 -0.00087 -0.00138 1.82985 A37 1.87024 0.00030 -0.00095 0.00266 0.00171 1.87195 A38 1.89463 -0.00017 -0.00092 -0.00074 -0.00167 1.89297 D1 -0.57615 -0.00003 0.00326 -0.00359 -0.00030 -0.57645 D2 1.44338 -0.00028 0.00549 -0.00613 -0.00063 1.44275 D3 -2.67257 -0.00010 0.00473 -0.00466 0.00010 -2.67248 D4 -2.69049 0.00013 0.00330 -0.00176 0.00156 -2.68893 D5 -0.67096 -0.00012 0.00554 -0.00430 0.00123 -0.66972 D6 1.49627 0.00006 0.00478 -0.00283 0.00196 1.49823 D7 1.42970 0.00013 0.00161 0.00014 0.00176 1.43146 D8 -2.83395 -0.00012 0.00384 -0.00240 0.00143 -2.83252 D9 -0.66672 0.00006 0.00308 -0.00093 0.00215 -0.66457 D10 0.42777 -0.00030 -0.00892 -0.01008 -0.01903 0.40875 D11 2.61177 -0.00020 -0.00972 -0.01173 -0.02147 2.59030 D12 -1.59267 -0.00036 -0.01159 -0.01032 -0.02193 -1.61460 D13 3.06312 -0.00006 -0.00510 -0.01562 -0.02072 3.04240 D14 -1.12938 -0.00021 -0.00614 -0.01622 -0.02236 -1.15174 D15 0.95340 -0.00009 -0.00357 -0.01774 -0.02131 0.93209 D16 0.99515 -0.00009 -0.00488 -0.01455 -0.01944 0.97571 D17 3.08584 -0.00023 -0.00592 -0.01516 -0.02108 3.06475 D18 -1.11457 -0.00011 -0.00335 -0.01667 -0.02003 -1.13460 D19 -1.06326 -0.00004 -0.00146 -0.01822 -0.01968 -1.08294 D20 1.02742 -0.00018 -0.00250 -0.01883 -0.02132 1.00610 D21 3.11020 -0.00006 0.00008 -0.02034 -0.02027 3.08994 D22 0.50970 0.00016 0.00300 0.01314 0.01616 0.52586 D23 -1.50368 0.00008 0.00388 0.01492 0.01883 -1.48485 D24 2.58729 0.00019 0.00275 0.01546 0.01821 2.60551 D25 -1.48751 -0.00017 0.00147 0.01285 0.01433 -1.47319 D26 2.78230 -0.00026 0.00234 0.01462 0.01699 2.79929 D27 0.59009 -0.00014 0.00121 0.01517 0.01638 0.60647 D28 2.58962 -0.00002 0.00191 0.01171 0.01363 2.60325 D29 0.57625 -0.00011 0.00279 0.01348 0.01629 0.59254 D30 -1.61597 0.00001 0.00166 0.01403 0.01568 -1.60029 D31 2.92892 -0.00005 0.00418 0.00460 0.00880 2.93772 D32 -1.43473 0.00020 0.00545 0.00340 0.00882 -1.42591 D33 0.77340 0.00002 0.00480 0.00487 0.00968 0.78307 D34 -0.08854 0.00038 0.01066 0.01918 0.02979 -0.05875 D35 2.98286 0.00027 0.01096 0.01561 0.02657 3.00943 D36 3.02108 -0.00001 0.00184 -0.00495 -0.00311 3.01796 D37 0.93929 -0.00004 0.00209 -0.00539 -0.00331 0.93598 D38 -1.15457 -0.00002 0.00228 -0.00559 -0.00332 -1.15788 D39 0.97482 0.00002 0.00124 -0.00325 -0.00200 0.97282 D40 -1.10697 -0.00001 0.00149 -0.00369 -0.00219 -1.10916 D41 3.08236 0.00001 0.00168 -0.00389 -0.00220 3.08015 D42 -1.14766 -0.00002 0.00153 -0.00355 -0.00202 -1.14968 D43 3.05374 -0.00005 0.00179 -0.00399 -0.00221 3.05153 D44 0.95988 -0.00003 0.00197 -0.00419 -0.00222 0.95766 D45 -2.90702 0.00016 -0.00830 0.00044 -0.00785 -2.91487 D46 -0.78581 -0.00006 -0.00807 -0.00067 -0.00874 -0.79455 D47 1.31351 0.00002 -0.01027 0.00116 -0.00911 1.30440 D48 -0.28518 -0.00025 -0.00858 -0.02000 -0.02855 -0.31373 D49 2.92945 -0.00010 -0.00893 -0.01604 -0.02496 2.90448 D50 1.74126 -0.00031 -0.00873 -0.02480 -0.03352 1.70774 D51 -1.32731 -0.00015 -0.00908 -0.02084 -0.02993 -1.35724 D52 -2.38063 -0.00033 -0.00950 -0.02403 -0.03349 -2.41412 D53 0.83400 -0.00018 -0.00985 -0.02007 -0.02991 0.80409 D54 2.90275 -0.00010 0.01529 0.00609 0.02133 2.92408 D55 0.95429 0.00002 0.01490 0.01116 0.02611 0.98040 D56 -1.18986 -0.00007 0.01658 0.00860 0.02518 -1.16468 D57 -2.93246 -0.00004 -0.00259 -0.00178 -0.00437 -2.93683 D58 -0.86608 -0.00006 -0.00334 -0.00169 -0.00503 -0.87111 D59 1.25588 -0.00003 -0.00318 -0.00125 -0.00442 1.25145 Item Value Threshold Converged? Maximum Force 0.001207 0.002500 YES RMS Force 0.000223 0.001667 YES Maximum Displacement 0.050659 0.010000 NO RMS Displacement 0.012792 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539577 0.000000 3 O 1.454053 2.373514 0.000000 4 C 1.521763 2.593540 2.433247 0.000000 5 C 2.375167 1.530258 2.365324 3.754187 0.000000 6 O 2.401806 1.420745 2.980353 2.796918 2.417314 7 C 2.308828 2.397561 1.357375 3.567601 1.540059 8 C 2.535516 3.938935 2.905409 1.527255 4.836083 9 O 2.343318 2.977723 3.634058 1.420978 4.387488 10 O 3.008808 2.411067 3.145125 4.503343 1.422283 11 O 3.460474 3.565126 2.258428 4.630614 2.460718 12 O 3.729063 4.943176 4.237759 2.349911 6.037107 13 H 1.095954 2.160391 2.069571 2.151735 2.778726 14 H 2.188535 1.094535 3.302503 3.077154 2.198850 15 H 2.150403 2.794340 2.717588 1.097898 3.930614 16 H 3.319661 2.198432 3.211560 4.548183 1.097832 17 H 3.238336 1.951701 3.851006 3.672036 2.750328 18 H 2.732231 4.218546 3.173208 2.160750 5.012038 19 H 2.846927 4.247447 2.639248 2.171922 4.870967 20 H 3.167958 3.901997 4.315524 1.916732 5.305551 21 H 3.702798 3.238576 3.490776 5.221746 1.946312 22 H 4.452496 5.771989 4.835390 3.198751 6.781075 6 7 8 9 10 6 O 0.000000 7 C 3.030945 0.000000 8 C 4.232911 4.249723 0.000000 9 O 3.243409 4.611682 2.412661 0.000000 10 O 3.626068 2.406431 5.442234 4.916389 0.000000 11 O 4.056537 1.204377 5.106548 5.763531 3.095462 12 O 4.974068 5.556049 1.430176 2.700539 6.710023 13 H 3.323735 2.816088 2.793671 2.563029 2.869744 14 H 2.099458 3.336457 4.445120 2.951427 2.541866 15 H 2.428249 3.704810 2.148480 2.083787 4.951148 16 H 2.552689 2.185768 5.715755 5.160148 2.101309 17 H 0.968882 3.677338 5.150392 3.878191 3.854039 18 H 4.824203 4.471981 1.100714 2.697403 5.332388 19 H 4.457186 3.966088 1.097583 3.364439 5.576454 20 H 3.989416 5.403953 2.416536 0.972856 5.870202 21 H 4.341630 2.516028 6.025993 5.772857 0.972117 22 H 5.891820 6.186509 1.964563 3.522974 7.366370 11 12 13 14 15 11 O 0.000000 12 O 6.424850 0.000000 13 H 3.885740 4.021750 0.000000 14 H 4.483790 5.335913 2.388357 0.000000 15 H 4.690626 2.626177 3.056477 3.440902 0.000000 16 H 2.767027 6.840492 3.842126 2.782524 4.509103 17 H 4.629742 5.820379 4.040336 2.264789 3.302376 18 H 5.313100 2.093307 2.538956 4.569970 3.059456 19 H 4.615390 2.100077 3.244904 4.956884 2.458502 20 H 6.512873 2.160656 3.383031 3.906032 2.384391 21 H 2.813547 7.360072 3.564525 3.495240 5.634120 22 H 6.973808 0.968143 4.604076 6.156532 3.546688 16 17 18 19 20 16 H 0.000000 17 H 2.572666 0.000000 18 H 6.004905 5.707817 0.000000 19 H 5.692717 5.420306 1.787856 0.000000 20 H 6.058660 4.621061 2.779183 3.431904 0.000000 21 H 2.382580 4.571614 5.891052 6.016478 6.707965 22 H 7.632483 6.756672 2.284997 2.425910 2.945030 21 22 21 H 0.000000 22 H 7.965999 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153376 -0.079690 0.393288 2 6 0 -0.815269 -1.192276 -0.047365 3 8 0 -0.439447 1.150560 -0.106026 4 6 0 1.581701 -0.204261 -0.116744 5 6 0 -2.160683 -0.466643 0.023401 6 8 0 -0.520229 -1.535914 -1.393983 7 6 0 -1.775167 0.991550 -0.287779 8 6 0 2.440645 1.004786 0.247846 9 8 0 2.105796 -1.370921 0.502453 10 8 0 -2.662768 -0.528996 1.352653 11 8 0 -2.521195 1.894665 -0.567688 12 8 0 3.768921 0.654256 -0.149916 13 1 0 0.159291 -0.025884 1.487904 14 1 0 -0.762959 -2.053465 0.626152 15 1 0 1.568377 -0.311158 -1.209344 16 1 0 -2.881448 -0.844948 -0.713225 17 1 0 -0.997412 -2.351890 -1.606614 18 1 0 2.388397 1.179724 1.333313 19 1 0 2.084795 1.902777 -0.273376 20 1 0 3.064688 -1.327804 0.343975 21 1 0 -3.402212 0.099325 1.411355 22 1 0 4.382246 1.303327 0.224035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6526437 0.5792806 0.5012157 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 786.6108096400 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -685.951492545 A.U. after 12 cycles Convg = 0.4246D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001063393 RMS 0.000163059 Step number 12 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 1.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00246 0.00389 0.00452 0.00599 0.01288 Eigenvalues --- 0.01335 0.01346 0.01424 0.02220 0.03880 Eigenvalues --- 0.04150 0.04379 0.04892 0.05240 0.05376 Eigenvalues --- 0.05815 0.06002 0.06372 0.06468 0.07034 Eigenvalues --- 0.07602 0.07786 0.08714 0.10928 0.11105 Eigenvalues --- 0.13423 0.13540 0.15929 0.16034 0.16125 Eigenvalues --- 0.16222 0.17087 0.17314 0.19609 0.20107 Eigenvalues --- 0.22381 0.22867 0.25073 0.26664 0.27270 Eigenvalues --- 0.28299 0.29289 0.33943 0.34341 0.34403 Eigenvalues --- 0.34485 0.34607 0.34710 0.37882 0.40595 Eigenvalues --- 0.41276 0.41634 0.41990 0.44690 0.51367 Eigenvalues --- 0.51411 0.51610 0.51790 0.71938 0.97930 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.118 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.47932 -0.51503 -0.09663 0.11986 0.04572 DIIS coeff's: -0.03324 Cosine: 0.859 > 0.500 Length: 1.289 GDIIS step was calculated using 6 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00725680 RMS(Int)= 0.00003292 Iteration 2 RMS(Cart)= 0.00004431 RMS(Int)= 0.00001608 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001608 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90938 -0.00038 -0.00038 -0.00012 -0.00053 2.90885 R2 2.74776 -0.00042 0.00018 -0.00049 -0.00032 2.74745 R3 2.87571 0.00003 0.00001 0.00060 0.00061 2.87632 R4 2.07105 -0.00008 -0.00032 -0.00005 -0.00036 2.07069 R5 2.89177 0.00021 -0.00001 0.00061 0.00059 2.89236 R6 2.68482 -0.00009 -0.00112 0.00059 -0.00053 2.68429 R7 2.06837 0.00011 0.00048 0.00004 0.00053 2.06890 R8 2.56507 0.00032 0.00099 0.00044 0.00146 2.56652 R9 2.88609 0.00012 0.00113 -0.00069 0.00045 2.88654 R10 2.68526 0.00015 0.00001 0.00057 0.00058 2.68583 R11 2.07473 -0.00001 0.00007 -0.00018 -0.00010 2.07462 R12 2.91029 -0.00106 -0.00075 -0.00179 -0.00251 2.90778 R13 2.68772 0.00027 0.00024 0.00051 0.00075 2.68848 R14 2.07460 -0.00012 0.00001 -0.00048 -0.00046 2.07414 R15 1.83092 -0.00001 0.00025 -0.00018 0.00007 1.83100 R16 2.27594 0.00013 0.00018 -0.00010 0.00008 2.27602 R17 2.70264 0.00019 -0.00001 0.00038 0.00037 2.70301 R18 2.08005 0.00000 -0.00009 0.00007 -0.00002 2.08003 R19 2.07413 -0.00009 -0.00013 -0.00023 -0.00036 2.07378 R20 1.83843 0.00015 0.00032 0.00001 0.00033 1.83876 R21 1.83703 -0.00021 0.00016 -0.00051 -0.00035 1.83668 R22 1.82953 -0.00002 0.00029 -0.00025 0.00004 1.82956 A1 1.83033 -0.00004 0.00069 0.00031 0.00093 1.83127 A2 2.02133 0.00028 -0.00074 0.00198 0.00126 2.02259 A3 1.90154 -0.00009 0.00032 -0.00049 -0.00015 1.90138 A4 1.91435 -0.00012 -0.00042 0.00018 -0.00021 1.91414 A5 1.87930 0.00010 0.00108 -0.00046 0.00062 1.87992 A6 1.91103 -0.00013 -0.00072 -0.00158 -0.00231 1.90871 A7 1.76935 0.00011 0.00070 -0.00050 0.00014 1.76949 A8 1.89169 0.00018 0.00140 0.00115 0.00253 1.89422 A9 1.94164 -0.00012 -0.00168 0.00019 -0.00145 1.94019 A10 1.91889 -0.00028 -0.00079 -0.00081 -0.00160 1.91729 A11 1.96780 0.00006 0.00028 -0.00061 -0.00031 1.96749 A12 1.96385 0.00006 0.00019 0.00054 0.00072 1.96457 A13 1.92630 -0.00011 0.00003 0.00064 0.00061 1.92692 A14 1.96391 -0.00018 -0.00041 -0.00067 -0.00108 1.96283 A15 1.84143 0.00003 -0.00028 0.00022 -0.00006 1.84137 A16 1.90723 0.00005 0.00037 0.00053 0.00090 1.90813 A17 1.91613 0.00007 -0.00008 -0.00025 -0.00033 1.91579 A18 1.89808 0.00008 0.00058 0.00012 0.00070 1.89879 A19 1.93712 -0.00005 -0.00022 0.00005 -0.00017 1.93696 A20 1.79215 -0.00013 -0.00097 0.00008 -0.00091 1.79124 A21 1.91007 0.00001 -0.00051 -0.00087 -0.00138 1.90869 A22 1.96362 0.00003 0.00131 0.00027 0.00158 1.96520 A23 1.89517 0.00009 0.00059 -0.00005 0.00052 1.89569 A24 1.93376 0.00009 0.00062 0.00053 0.00117 1.93493 A25 1.96083 -0.00008 -0.00102 0.00003 -0.00099 1.95985 A26 1.88539 0.00012 -0.00088 0.00143 0.00055 1.88594 A27 1.90731 0.00021 0.00029 -0.00047 -0.00019 1.90712 A28 2.15655 -0.00046 -0.00114 -0.00065 -0.00179 2.15476 A29 2.21668 0.00025 0.00087 0.00136 0.00223 2.21891 A30 1.83580 -0.00005 0.00049 -0.00116 -0.00068 1.83513 A31 1.91191 0.00004 -0.00033 0.00021 -0.00012 1.91179 A32 1.93048 -0.00003 -0.00000 -0.00027 -0.00028 1.93021 A33 1.93618 0.00001 0.00007 0.00011 0.00018 1.93636 A34 1.94933 0.00003 -0.00044 0.00085 0.00041 1.94975 A35 1.89957 0.00001 0.00022 0.00022 0.00044 1.90001 A36 1.82985 0.00018 -0.00063 0.00170 0.00107 1.83091 A37 1.87195 0.00022 0.00102 0.00070 0.00172 1.87367 A38 1.89297 0.00012 -0.00075 0.00106 0.00032 1.89328 D1 -0.57645 0.00008 0.00243 0.00140 0.00383 -0.57262 D2 1.44275 -0.00011 0.00238 0.00069 0.00307 1.44583 D3 -2.67248 0.00001 0.00247 0.00230 0.00478 -2.66770 D4 -2.68893 0.00010 0.00290 -0.00025 0.00266 -2.68627 D5 -0.66972 -0.00010 0.00285 -0.00095 0.00190 -0.66782 D6 1.49823 0.00002 0.00295 0.00066 0.00361 1.50183 D7 1.43146 0.00014 0.00415 0.00080 0.00495 1.43640 D8 -2.83252 -0.00006 0.00410 0.00009 0.00419 -2.82833 D9 -0.66457 0.00006 0.00419 0.00170 0.00589 -0.65867 D10 0.40875 -0.00017 -0.00740 -0.00456 -0.01194 0.39681 D11 2.59030 0.00008 -0.00811 -0.00187 -0.00996 2.58034 D12 -1.61460 -0.00009 -0.00859 -0.00394 -0.01250 -1.62710 D13 3.04240 -0.00001 -0.01362 0.00405 -0.00959 3.03281 D14 -1.15174 -0.00000 -0.01412 0.00351 -0.01063 -1.16238 D15 0.93209 -0.00002 -0.01434 0.00396 -0.01040 0.92169 D16 0.97571 -0.00006 -0.01370 0.00219 -0.01149 0.96423 D17 3.06475 -0.00005 -0.01421 0.00165 -0.01253 3.05222 D18 -1.13460 -0.00007 -0.01443 0.00211 -0.01230 -1.14689 D19 -1.08294 -0.00002 -0.01433 0.00358 -0.01075 -1.09368 D20 1.00610 -0.00002 -0.01483 0.00304 -0.01179 0.99431 D21 3.08994 -0.00004 -0.01505 0.00350 -0.01155 3.07838 D22 0.52586 0.00003 0.00232 0.00215 0.00445 0.53031 D23 -1.48485 -0.00001 0.00236 0.00253 0.00488 -1.47997 D24 2.60551 0.00007 0.00312 0.00296 0.00606 2.61157 D25 -1.47319 -0.00011 0.00073 0.00142 0.00214 -1.47105 D26 2.79929 -0.00015 0.00077 0.00180 0.00256 2.80186 D27 0.60647 -0.00007 0.00153 0.00222 0.00375 0.61022 D28 2.60325 -0.00002 0.00089 0.00180 0.00268 2.60592 D29 0.59254 -0.00006 0.00093 0.00218 0.00311 0.59564 D30 -1.60029 0.00002 0.00169 0.00261 0.00429 -1.59599 D31 2.93772 0.00004 0.00231 0.00590 0.00824 2.94596 D32 -1.42591 0.00011 0.00343 0.00550 0.00891 -1.41700 D33 0.78307 0.00002 0.00332 0.00447 0.00779 0.79087 D34 -0.05875 0.00020 0.00893 0.00614 0.01512 -0.04363 D35 3.00943 0.00026 0.00923 0.00954 0.01879 3.02822 D36 3.01796 -0.00001 -0.00271 -0.00044 -0.00315 3.01481 D37 0.93598 -0.00001 -0.00290 -0.00003 -0.00292 0.93306 D38 -1.15788 -0.00002 -0.00295 -0.00026 -0.00321 -1.16110 D39 0.97282 0.00002 -0.00206 -0.00014 -0.00220 0.97062 D40 -1.10916 0.00002 -0.00224 0.00027 -0.00197 -1.11113 D41 3.08015 0.00001 -0.00229 0.00004 -0.00226 3.07790 D42 -1.14968 -0.00000 -0.00211 -0.00012 -0.00223 -1.15191 D43 3.05153 -0.00000 -0.00229 0.00029 -0.00200 3.04953 D44 0.95766 -0.00002 -0.00235 0.00005 -0.00229 0.95537 D45 -2.91487 0.00017 0.00031 0.00595 0.00625 -2.90862 D46 -0.79455 0.00001 -0.00040 0.00514 0.00475 -0.78981 D47 1.30440 0.00011 0.00014 0.00516 0.00530 1.30970 D48 -0.31373 -0.00009 -0.00677 -0.00513 -0.01191 -0.32564 D49 2.90448 -0.00011 -0.00698 -0.00856 -0.01554 2.88895 D50 1.70774 -0.00011 -0.00758 -0.00609 -0.01369 1.69404 D51 -1.35724 -0.00013 -0.00779 -0.00953 -0.01732 -1.37456 D52 -2.41412 -0.00009 -0.00805 -0.00574 -0.01381 -2.42793 D53 0.80409 -0.00012 -0.00826 -0.00918 -0.01743 0.78666 D54 2.92408 -0.00016 0.00048 -0.00442 -0.00395 2.92013 D55 0.98040 -0.00005 0.00157 -0.00405 -0.00246 0.97794 D56 -1.16468 -0.00017 0.00105 -0.00471 -0.00366 -1.16833 D57 -2.93683 -0.00005 -0.00224 -0.00132 -0.00356 -2.94039 D58 -0.87111 -0.00003 -0.00232 -0.00169 -0.00401 -0.87512 D59 1.25145 0.00000 -0.00230 -0.00074 -0.00303 1.24842 Item Value Threshold Converged? Maximum Force 0.001063 0.002500 YES RMS Force 0.000163 0.001667 YES Maximum Displacement 0.031454 0.010000 NO RMS Displacement 0.007272 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539299 0.000000 3 O 1.453885 2.374011 0.000000 4 C 1.522084 2.594596 2.433198 0.000000 5 C 2.375331 1.530572 2.364657 3.754585 0.000000 6 O 2.403535 1.420464 2.984941 2.800585 2.415998 7 C 2.309803 2.395896 1.358146 3.565975 1.538729 8 C 2.535065 3.938625 2.897975 1.527490 4.832829 9 O 2.343762 2.985370 3.633703 1.421282 4.393381 10 O 3.004849 2.410473 3.137719 4.500572 1.422680 11 O 3.461734 3.562626 2.258074 4.625998 2.460869 12 O 3.728516 4.944057 4.233523 2.349648 6.035599 13 H 1.095762 2.159892 2.069738 2.150181 2.781380 14 H 2.187456 1.094813 3.301504 3.078978 2.199124 15 H 2.151303 2.792351 2.724110 1.097842 3.930196 16 H 3.321577 2.199636 3.215232 4.551135 1.097588 17 H 3.240448 1.951851 3.853120 3.678838 2.744984 18 H 2.730075 4.218809 3.159059 2.160858 5.007635 19 H 2.847412 4.244191 2.633091 2.171788 4.865051 20 H 3.168401 3.910032 4.314570 1.917863 5.311357 21 H 3.698467 3.238493 3.482387 5.217910 1.947695 22 H 4.452377 5.773269 4.828463 3.199071 6.778826 6 7 8 9 10 6 O 0.000000 7 C 3.026518 0.000000 8 C 4.233630 4.242911 0.000000 9 O 3.256268 4.613449 2.412820 0.000000 10 O 3.625102 2.406091 5.436705 4.917703 0.000000 11 O 4.045690 1.204418 5.096219 5.763463 3.103708 12 O 4.977685 5.550833 1.430371 2.698621 6.705419 13 H 3.324110 2.823198 2.795858 2.555827 2.867653 14 H 2.099922 3.335582 4.448026 2.960220 2.541447 15 H 2.428349 3.703977 2.149166 2.083894 4.948191 16 H 2.553563 2.185256 5.714343 5.169316 2.100788 17 H 0.968921 3.668559 5.154260 3.897978 3.851254 18 H 4.825649 4.462965 1.100704 2.698249 5.325287 19 H 4.452443 3.957471 1.097395 3.364321 5.569960 20 H 4.004381 5.404794 2.415638 0.973031 5.870824 21 H 4.341653 2.516316 6.017407 5.772605 0.971930 22 H 5.894705 6.179507 1.964963 3.522825 7.361737 11 12 13 14 15 11 O 0.000000 12 O 6.414798 0.000000 13 H 3.897740 4.020411 0.000000 14 H 4.484041 5.339363 2.385006 0.000000 15 H 4.684261 2.627454 3.055538 3.438330 0.000000 16 H 2.764236 6.841755 3.844618 2.782133 4.511782 17 H 4.613345 5.828770 4.041215 2.268051 3.304594 18 H 5.302787 2.093595 2.540334 4.574783 3.059813 19 H 4.601770 2.100388 3.251761 4.956965 2.458175 20 H 6.510733 2.157677 3.375563 3.915583 2.387440 21 H 2.825219 7.352754 3.562177 3.495041 5.631631 22 H 6.961651 0.968164 4.605067 6.161758 3.547468 16 17 18 19 20 16 H 0.000000 17 H 2.566451 0.000000 18 H 6.001841 5.712979 0.000000 19 H 5.687715 5.416629 1.787976 0.000000 20 H 6.068697 4.644111 2.777895 3.430929 0.000000 21 H 2.384564 4.569088 5.879240 6.007209 6.706548 22 H 7.632367 6.764442 2.286869 2.425422 2.943159 21 22 21 H 0.000000 22 H 7.957538 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153497 -0.086077 0.395758 2 6 0 -0.818352 -1.192914 -0.051299 3 8 0 -0.437529 1.150023 -0.090582 4 6 0 1.581172 -0.208126 -0.117651 5 6 0 -2.162002 -0.463850 0.024345 6 8 0 -0.528117 -1.530792 -1.400122 7 6 0 -1.772501 0.992397 -0.284398 8 6 0 2.437278 1.003909 0.244672 9 8 0 2.109676 -1.372612 0.502589 10 8 0 -2.659321 -0.528420 1.355706 11 8 0 -2.512615 1.896923 -0.575407 12 8 0 3.766455 0.654552 -0.151814 13 1 0 0.163650 -0.042554 1.490607 14 1 0 -0.767900 -2.057468 0.618489 15 1 0 1.566437 -0.316883 -1.209994 16 1 0 -2.887055 -0.838548 -0.709547 17 1 0 -1.014448 -2.339903 -1.618362 18 1 0 2.384068 1.181031 1.329728 19 1 0 2.079597 1.899530 -0.278972 20 1 0 3.069061 -1.325392 0.347216 21 1 0 -3.394858 0.103499 1.421376 22 1 0 4.378501 1.307257 0.217938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6501732 0.5796709 0.5018328 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 786.6379687631 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -685.951516284 A.U. after 10 cycles Convg = 0.5417D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000611699 RMS 0.000090383 Step number 13 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 6.53D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00239 0.00372 0.00451 0.00593 0.01006 Eigenvalues --- 0.01320 0.01344 0.01432 0.02357 0.03847 Eigenvalues --- 0.04135 0.04357 0.04902 0.05265 0.05367 Eigenvalues --- 0.05818 0.06015 0.06385 0.06461 0.07019 Eigenvalues --- 0.07595 0.07795 0.08745 0.11077 0.11199 Eigenvalues --- 0.13416 0.13834 0.15938 0.16036 0.16122 Eigenvalues --- 0.16263 0.17102 0.17682 0.19385 0.19959 Eigenvalues --- 0.22417 0.22919 0.25097 0.26391 0.27161 Eigenvalues --- 0.28320 0.29372 0.33661 0.34328 0.34372 Eigenvalues --- 0.34486 0.34608 0.34706 0.35280 0.40454 Eigenvalues --- 0.41282 0.41658 0.41739 0.44856 0.51366 Eigenvalues --- 0.51410 0.51544 0.51750 0.71507 0.98075 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.268 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.22584 -0.11510 -0.20682 0.03378 0.07934 DIIS coeff's: -0.01703 Cosine: 0.635 > 0.500 Length: 1.588 GDIIS step was calculated using 6 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00303142 RMS(Int)= 0.00001567 Iteration 2 RMS(Cart)= 0.00001074 RMS(Int)= 0.00001310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001310 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90885 -0.00035 -0.00090 -0.00015 -0.00106 2.90779 R2 2.74745 -0.00038 -0.00039 -0.00053 -0.00093 2.74651 R3 2.87632 -0.00002 -0.00009 0.00036 0.00027 2.87659 R4 2.07069 0.00002 -0.00014 0.00018 0.00004 2.07073 R5 2.89236 0.00007 0.00037 0.00032 0.00069 2.89306 R6 2.68429 -0.00002 -0.00030 0.00013 -0.00017 2.68412 R7 2.06890 -0.00002 0.00023 -0.00015 0.00008 2.06897 R8 2.56652 -0.00007 0.00006 -0.00004 0.00001 2.56654 R9 2.88654 0.00009 0.00038 0.00000 0.00038 2.88692 R10 2.68583 -0.00010 0.00007 -0.00017 -0.00010 2.68573 R11 2.07462 0.00001 -0.00000 0.00002 0.00002 2.07464 R12 2.90778 -0.00061 -0.00146 -0.00113 -0.00258 2.90520 R13 2.68848 0.00018 0.00038 0.00023 0.00061 2.68909 R14 2.07414 -0.00002 -0.00016 0.00000 -0.00016 2.07398 R15 1.83100 -0.00004 0.00003 -0.00007 -0.00004 1.83095 R16 2.27602 -0.00002 0.00015 -0.00003 0.00012 2.27614 R17 2.70301 0.00007 0.00019 0.00004 0.00023 2.70324 R18 2.08003 -0.00000 -0.00001 -0.00003 -0.00004 2.07999 R19 2.07378 -0.00003 -0.00014 -0.00003 -0.00016 2.07361 R20 1.83876 -0.00002 0.00019 -0.00017 0.00002 1.83878 R21 1.83668 -0.00007 -0.00016 -0.00001 -0.00017 1.83652 R22 1.82956 -0.00004 0.00003 -0.00006 -0.00003 1.82953 A1 1.83127 -0.00001 0.00044 0.00007 0.00052 1.83179 A2 2.02259 0.00005 0.00042 0.00011 0.00051 2.02310 A3 1.90138 -0.00005 -0.00073 0.00017 -0.00056 1.90083 A4 1.91414 -0.00002 -0.00024 -0.00001 -0.00026 1.91389 A5 1.87992 0.00003 0.00096 -0.00017 0.00079 1.88071 A6 1.90871 -0.00000 -0.00073 -0.00018 -0.00090 1.90781 A7 1.76949 0.00001 0.00030 -0.00003 0.00031 1.76980 A8 1.89422 -0.00010 0.00080 -0.00102 -0.00023 1.89399 A9 1.94019 0.00003 -0.00066 0.00063 -0.00005 1.94014 A10 1.91729 0.00004 -0.00084 0.00110 0.00024 1.91754 A11 1.96749 0.00000 0.00006 -0.00035 -0.00030 1.96719 A12 1.96457 0.00001 0.00035 -0.00032 0.00004 1.96461 A13 1.92692 -0.00000 -0.00030 0.00092 0.00066 1.92757 A14 1.96283 -0.00007 -0.00045 -0.00013 -0.00058 1.96225 A15 1.84137 -0.00006 -0.00035 0.00011 -0.00024 1.84113 A16 1.90813 0.00004 0.00026 0.00011 0.00037 1.90850 A17 1.91579 0.00013 0.00022 0.00039 0.00061 1.91640 A18 1.89879 0.00002 0.00071 -0.00026 0.00045 1.89924 A19 1.93696 -0.00006 -0.00042 -0.00023 -0.00065 1.93631 A20 1.79124 -0.00008 -0.00048 0.00022 -0.00019 1.79105 A21 1.90869 -0.00003 -0.00025 -0.00025 -0.00051 1.90819 A22 1.96520 0.00002 0.00024 -0.00028 -0.00007 1.96513 A23 1.89569 0.00013 0.00061 0.00046 0.00104 1.89673 A24 1.93493 0.00000 0.00047 0.00001 0.00047 1.93540 A25 1.95985 -0.00003 -0.00056 -0.00011 -0.00066 1.95919 A26 1.88594 -0.00000 0.00016 -0.00021 -0.00005 1.88589 A27 1.90712 0.00009 0.00054 -0.00053 0.00008 1.90719 A28 2.15476 -0.00015 -0.00098 0.00018 -0.00083 2.15392 A29 2.21891 0.00005 0.00047 0.00019 0.00063 2.21954 A30 1.83513 0.00010 -0.00014 0.00065 0.00051 1.83564 A31 1.91179 0.00003 0.00009 0.00026 0.00034 1.91213 A32 1.93021 -0.00001 -0.00016 0.00014 -0.00002 1.93019 A33 1.93636 -0.00006 0.00007 -0.00042 -0.00035 1.93601 A34 1.94975 -0.00006 -0.00001 -0.00039 -0.00040 1.94934 A35 1.90001 -0.00001 0.00014 -0.00020 -0.00006 1.89995 A36 1.83091 -0.00010 0.00019 -0.00069 -0.00050 1.83041 A37 1.87367 0.00004 0.00080 -0.00034 0.00046 1.87413 A38 1.89328 0.00006 0.00010 0.00018 0.00028 1.89356 D1 -0.57262 0.00003 0.00150 0.00188 0.00337 -0.56925 D2 1.44583 0.00005 0.00100 0.00270 0.00370 1.44953 D3 -2.66770 0.00001 0.00156 0.00201 0.00357 -2.66413 D4 -2.68627 0.00003 0.00123 0.00177 0.00301 -2.68327 D5 -0.66782 0.00005 0.00074 0.00260 0.00334 -0.66448 D6 1.50183 0.00001 0.00130 0.00191 0.00320 1.50504 D7 1.43640 0.00004 0.00249 0.00179 0.00429 1.44069 D8 -2.82833 0.00006 0.00200 0.00262 0.00462 -2.82371 D9 -0.65867 0.00002 0.00256 0.00193 0.00449 -0.65419 D10 0.39681 -0.00004 -0.00260 -0.00346 -0.00604 0.39077 D11 2.58034 -0.00000 -0.00196 -0.00329 -0.00524 2.57510 D12 -1.62710 0.00000 -0.00241 -0.00361 -0.00601 -1.63311 D13 3.03281 -0.00001 -0.00453 0.00125 -0.00328 3.02954 D14 -1.16238 0.00007 -0.00474 0.00173 -0.00301 -1.16539 D15 0.92169 -0.00001 -0.00530 0.00158 -0.00372 0.91797 D16 0.96423 -0.00001 -0.00519 0.00109 -0.00410 0.96012 D17 3.05222 0.00007 -0.00541 0.00157 -0.00384 3.04838 D18 -1.14689 -0.00002 -0.00597 0.00142 -0.00455 -1.15144 D19 -1.09368 -0.00004 -0.00579 0.00141 -0.00438 -1.09806 D20 0.99431 0.00004 -0.00600 0.00188 -0.00411 0.99020 D21 3.07838 -0.00005 -0.00656 0.00174 -0.00482 3.07356 D22 0.53031 0.00001 -0.00018 0.00050 0.00032 0.53062 D23 -1.47997 -0.00008 -0.00053 -0.00003 -0.00057 -1.48054 D24 2.61157 -0.00002 0.00022 0.00051 0.00072 2.61230 D25 -1.47105 0.00010 -0.00091 0.00124 0.00033 -1.47072 D26 2.80186 0.00001 -0.00126 0.00071 -0.00056 2.80130 D27 0.61022 0.00006 -0.00051 0.00125 0.00074 0.61095 D28 2.60592 0.00006 -0.00076 0.00106 0.00031 2.60623 D29 0.59564 -0.00003 -0.00111 0.00053 -0.00058 0.59507 D30 -1.59599 0.00002 -0.00036 0.00107 0.00071 -1.59528 D31 2.94596 0.00004 0.00140 0.00417 0.00555 2.95151 D32 -1.41700 0.00002 0.00175 0.00415 0.00592 -1.41108 D33 0.79087 0.00006 0.00144 0.00431 0.00575 0.79661 D34 -0.04363 0.00008 0.00258 0.00382 0.00643 -0.03720 D35 3.02822 0.00004 0.00311 0.00153 0.00464 3.03286 D36 3.01481 -0.00001 -0.00219 0.00009 -0.00210 3.01271 D37 0.93306 -0.00002 -0.00225 0.00009 -0.00215 0.93091 D38 -1.16110 -0.00002 -0.00238 0.00009 -0.00229 -1.16339 D39 0.97062 0.00002 -0.00161 -0.00023 -0.00184 0.96878 D40 -1.11113 0.00002 -0.00166 -0.00022 -0.00189 -1.11302 D41 3.07790 0.00001 -0.00180 -0.00023 -0.00202 3.07587 D42 -1.15191 0.00001 -0.00168 -0.00003 -0.00171 -1.15361 D43 3.04953 -0.00000 -0.00173 -0.00002 -0.00175 3.04778 D44 0.95537 -0.00001 -0.00186 -0.00003 -0.00189 0.95348 D45 -2.90862 0.00006 0.00360 0.00231 0.00591 -2.90271 D46 -0.78981 0.00002 0.00297 0.00244 0.00540 -0.78440 D47 1.30970 0.00008 0.00372 0.00223 0.00594 1.31564 D48 -0.32564 -0.00003 -0.00134 -0.00260 -0.00396 -0.32959 D49 2.88895 0.00002 -0.00181 -0.00020 -0.00201 2.88694 D50 1.69404 -0.00006 -0.00160 -0.00259 -0.00419 1.68985 D51 -1.37456 -0.00001 -0.00207 -0.00018 -0.00225 -1.37680 D52 -2.42793 -0.00001 -0.00158 -0.00240 -0.00399 -2.43192 D53 0.78666 0.00004 -0.00205 0.00000 -0.00205 0.78461 D54 2.92013 -0.00009 -0.00528 -0.00219 -0.00744 2.91269 D55 0.97794 -0.00004 -0.00491 -0.00256 -0.00749 0.97044 D56 -1.16833 -0.00011 -0.00556 -0.00283 -0.00839 -1.17672 D57 -2.94039 -0.00003 -0.00095 -0.00195 -0.00289 -2.94328 D58 -0.87512 0.00003 -0.00089 -0.00148 -0.00237 -0.87749 D59 1.24842 -0.00006 -0.00067 -0.00230 -0.00297 1.24545 Item Value Threshold Converged? Maximum Force 0.000612 0.002500 YES RMS Force 0.000090 0.001667 YES Maximum Displacement 0.012250 0.010000 NO RMS Displacement 0.003035 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538739 0.000000 3 O 1.453392 2.373650 0.000000 4 C 1.522226 2.594654 2.432697 0.000000 5 C 2.375484 1.530940 2.363580 3.754394 0.000000 6 O 2.402803 1.420375 2.986767 2.799074 2.416440 7 C 2.309923 2.394932 1.358153 3.564533 1.537366 8 C 2.534857 3.938119 2.894772 1.527693 4.831241 9 O 2.343622 2.987123 3.632823 1.421229 4.395243 10 O 3.005270 2.410606 3.135524 4.501463 1.423003 11 O 3.461753 3.561757 2.257628 4.623538 2.460046 12 O 3.728787 4.944852 4.232012 2.350365 6.035285 13 H 1.095781 2.159005 2.069904 2.149659 2.783487 14 H 2.186957 1.094853 3.300370 3.080497 2.199270 15 H 2.151706 2.791500 2.726138 1.097851 3.929050 16 H 3.321677 2.199852 3.215518 4.550636 1.097505 17 H 3.240133 1.951721 3.853151 3.679627 2.742531 18 H 2.729082 4.218361 3.152800 2.161272 5.005804 19 H 2.848094 4.243046 2.631190 2.171890 4.862623 20 H 3.167532 3.912446 4.312620 1.917479 5.313086 21 H 3.695661 3.238165 3.476093 5.215271 1.948227 22 H 4.452683 5.774043 4.825435 3.200020 6.777950 6 7 8 9 10 6 O 0.000000 7 C 3.025710 0.000000 8 C 4.231601 4.239613 0.000000 9 O 3.256206 4.613162 2.413459 0.000000 10 O 3.625318 2.406118 5.436833 4.920430 0.000000 11 O 4.044220 1.204479 5.091261 5.762508 3.105164 12 O 4.977335 5.548558 1.430493 2.699026 6.706326 13 H 3.322637 2.826719 2.796764 2.552969 2.870289 14 H 2.099906 3.334518 4.449586 2.963978 2.540904 15 H 2.425738 3.702301 2.149681 2.083402 4.948033 16 H 2.554288 2.184328 5.712362 5.171001 2.100553 17 H 0.968899 3.664533 5.154166 3.902209 3.849324 18 H 4.823900 4.458772 1.100682 2.700168 5.325251 19 H 4.449363 3.953936 1.097308 3.364650 5.569790 20 H 4.006550 5.403589 2.413838 0.973043 5.872787 21 H 4.342548 2.513888 6.012292 5.772334 0.971842 22 H 5.893928 6.176061 1.965244 3.524753 7.362659 11 12 13 14 15 11 O 0.000000 12 O 6.410532 0.000000 13 H 3.902211 4.019970 0.000000 14 H 4.483354 5.342208 2.382698 0.000000 15 H 4.681148 2.629459 3.055283 3.438583 0.000000 16 H 2.763392 6.841274 3.846251 2.781897 4.510153 17 H 4.608034 5.831340 4.040294 2.269657 3.303719 18 H 5.297157 2.093439 2.540864 4.576800 3.060305 19 H 4.596043 2.100148 3.255244 4.957700 2.458040 20 H 6.508367 2.156139 3.371011 3.920223 2.388868 21 H 2.824851 7.348748 3.561306 3.494709 5.628943 22 H 6.955696 0.968148 4.605675 6.165247 3.548910 16 17 18 19 20 16 H 0.000000 17 H 2.562780 0.000000 18 H 5.999744 5.713439 0.000000 19 H 5.684511 5.414131 1.787850 0.000000 20 H 6.070954 4.651324 2.776247 3.429142 0.000000 21 H 2.387643 4.568514 5.872978 6.001628 6.704969 22 H 7.631101 6.766604 2.287634 2.424272 2.942854 21 22 21 H 0.000000 22 H 7.952654 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153392 -0.088476 0.397092 2 6 0 -0.819472 -1.193098 -0.051309 3 8 0 -0.436777 1.149262 -0.084624 4 6 0 1.580676 -0.209701 -0.118016 5 6 0 -2.162556 -0.462117 0.023322 6 8 0 -0.527997 -1.530800 -1.399815 7 6 0 -1.770941 0.992314 -0.284509 8 6 0 2.435697 1.003711 0.243115 9 8 0 2.110390 -1.373664 0.502052 10 8 0 -2.661236 -0.527730 1.354468 11 8 0 -2.508683 1.898070 -0.577958 12 8 0 3.765785 0.655391 -0.151666 13 1 0 0.165493 -0.048959 1.492094 14 1 0 -0.771161 -2.058014 0.618234 15 1 0 1.565097 -0.319510 -1.210250 16 1 0 -2.887480 -0.836002 -0.710987 17 1 0 -1.019335 -2.336161 -1.620601 18 1 0 2.381752 1.182783 1.327792 19 1 0 2.077839 1.898130 -0.282278 20 1 0 3.070158 -1.322791 0.350170 21 1 0 -3.391595 0.109774 1.422605 22 1 0 4.376614 1.310724 0.215396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6499292 0.5799281 0.5019776 200 basis functions, 376 primitive gaussians, 200 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 786.7082281327 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -685.951521792 A.U. after 9 cycles Convg = 0.4914D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000120103 RMS 0.000028502 Step number 14 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 3.10D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00241 0.00409 0.00444 0.00591 0.00736 Eigenvalues --- 0.01333 0.01359 0.01443 0.02382 0.03915 Eigenvalues --- 0.04110 0.04347 0.04906 0.05262 0.05325 Eigenvalues --- 0.05816 0.06028 0.06381 0.06469 0.07056 Eigenvalues --- 0.07581 0.07815 0.08728 0.11088 0.11249 Eigenvalues --- 0.13411 0.13786 0.15939 0.16060 0.16143 Eigenvalues --- 0.16442 0.17215 0.17727 0.19302 0.20149 Eigenvalues --- 0.22530 0.23376 0.25291 0.25934 0.27205 Eigenvalues --- 0.28215 0.29646 0.32377 0.34343 0.34449 Eigenvalues --- 0.34504 0.34532 0.34640 0.34799 0.40595 Eigenvalues --- 0.41339 0.41760 0.41919 0.44783 0.51377 Eigenvalues --- 0.51437 0.51546 0.51720 0.71420 0.98016 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.393 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.17844 -0.01735 -0.29667 0.14226 0.02467 DIIS coeff's: -0.03007 -0.00128 Cosine: 0.773 > 0.500 Length: 1.382 GDIIS step was calculated using 7 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00202040 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90779 0.00000 -0.00033 0.00010 -0.00023 2.90757 R2 2.74651 -0.00012 -0.00031 -0.00013 -0.00043 2.74608 R3 2.87659 0.00000 0.00010 -0.00009 0.00001 2.87660 R4 2.07073 0.00002 0.00004 0.00004 0.00008 2.07081 R5 2.89306 -0.00006 0.00026 -0.00034 -0.00009 2.89296 R6 2.68412 0.00004 0.00021 -0.00015 0.00005 2.68417 R7 2.06897 -0.00002 -0.00004 -0.00003 -0.00006 2.06891 R8 2.56654 -0.00005 -0.00009 0.00004 -0.00005 2.56649 R9 2.88692 -0.00007 -0.00014 -0.00004 -0.00018 2.88674 R10 2.68573 -0.00002 0.00009 -0.00018 -0.00009 2.68564 R11 2.07464 -0.00001 -0.00003 0.00004 0.00000 2.07464 R12 2.90520 -0.00012 -0.00077 -0.00008 -0.00085 2.90435 R13 2.68909 -0.00002 0.00020 -0.00009 0.00011 2.68919 R14 2.07398 0.00004 -0.00012 0.00020 0.00008 2.07406 R15 1.83095 0.00001 -0.00007 0.00008 0.00001 1.83097 R16 2.27614 -0.00003 0.00001 -0.00001 0.00000 2.27614 R17 2.70324 -0.00002 0.00012 -0.00014 -0.00001 2.70323 R18 2.07999 0.00001 0.00001 0.00003 0.00004 2.08003 R19 2.07361 0.00000 -0.00005 0.00005 -0.00000 2.07361 R20 1.83878 0.00001 -0.00001 0.00004 0.00003 1.83882 R21 1.83652 0.00002 -0.00013 0.00016 0.00002 1.83654 R22 1.82953 -0.00003 -0.00008 0.00002 -0.00006 1.82948 A1 1.83179 0.00000 -0.00001 -0.00005 -0.00006 1.83172 A2 2.02310 -0.00005 0.00052 -0.00056 -0.00004 2.02305 A3 1.90083 0.00002 -0.00031 0.00044 0.00013 1.90095 A4 1.91389 0.00004 0.00005 -0.00000 0.00005 1.91393 A5 1.88071 -0.00002 0.00005 0.00003 0.00008 1.88079 A6 1.90781 -0.00000 -0.00030 0.00017 -0.00013 1.90768 A7 1.76980 -0.00002 -0.00019 0.00001 -0.00020 1.76961 A8 1.89399 -0.00004 -0.00003 -0.00037 -0.00039 1.89360 A9 1.94014 0.00004 0.00025 0.00049 0.00075 1.94089 A10 1.91754 0.00003 -0.00010 -0.00008 -0.00017 1.91736 A11 1.96719 -0.00001 -0.00007 0.00014 0.00008 1.96727 A12 1.96461 -0.00001 0.00011 -0.00019 -0.00009 1.96453 A13 1.92757 -0.00000 0.00007 -0.00017 -0.00009 1.92748 A14 1.96225 -0.00003 -0.00019 -0.00022 -0.00041 1.96183 A15 1.84113 0.00002 0.00002 0.00017 0.00019 1.84132 A16 1.90850 0.00000 0.00006 -0.00010 -0.00004 1.90846 A17 1.91640 0.00001 0.00014 -0.00000 0.00014 1.91654 A18 1.89924 0.00002 0.00009 0.00016 0.00025 1.89948 A19 1.93631 -0.00002 -0.00013 -0.00001 -0.00014 1.93618 A20 1.79105 0.00001 -0.00000 -0.00011 -0.00013 1.79092 A21 1.90819 -0.00001 -0.00014 -0.00023 -0.00037 1.90781 A22 1.96513 -0.00001 -0.00012 0.00008 -0.00004 1.96510 A23 1.89673 -0.00001 0.00011 -0.00012 -0.00001 1.89673 A24 1.93540 0.00002 0.00021 0.00047 0.00068 1.93608 A25 1.95919 0.00001 -0.00004 -0.00010 -0.00014 1.95905 A26 1.88589 0.00003 0.00035 -0.00018 0.00017 1.88606 A27 1.90719 0.00002 -0.00004 0.00011 0.00006 1.90725 A28 2.15392 0.00000 -0.00016 0.00004 -0.00011 2.15381 A29 2.21954 -0.00002 0.00021 -0.00010 0.00012 2.21966 A30 1.83564 -0.00008 -0.00012 -0.00005 -0.00017 1.83546 A31 1.91213 0.00004 0.00014 0.00016 0.00031 1.91244 A32 1.93019 0.00001 -0.00005 -0.00002 -0.00007 1.93012 A33 1.93601 0.00001 -0.00007 0.00000 -0.00007 1.93594 A34 1.94934 0.00004 0.00010 -0.00003 0.00008 1.94942 A35 1.89995 -0.00002 0.00000 -0.00007 -0.00006 1.89989 A36 1.83041 0.00004 0.00027 -0.00015 0.00012 1.83053 A37 1.87413 -0.00002 0.00011 -0.00013 -0.00002 1.87411 A38 1.89356 -0.00002 0.00033 -0.00039 -0.00006 1.89350 D1 -0.56925 0.00001 -0.00010 -0.00033 -0.00043 -0.56968 D2 1.44953 0.00002 -0.00031 -0.00055 -0.00086 1.44867 D3 -2.66413 0.00001 -0.00002 -0.00072 -0.00075 -2.66488 D4 -2.68327 -0.00002 -0.00046 0.00005 -0.00041 -2.68368 D5 -0.66448 -0.00000 -0.00068 -0.00017 -0.00085 -0.66533 D6 1.50504 -0.00001 -0.00039 -0.00034 -0.00073 1.50431 D7 1.44069 0.00000 -0.00019 -0.00012 -0.00031 1.44038 D8 -2.82371 0.00001 -0.00040 -0.00035 -0.00075 -2.82446 D9 -0.65419 0.00000 -0.00012 -0.00052 -0.00063 -0.65482 D10 0.39077 0.00002 -0.00028 0.00017 -0.00012 0.39065 D11 2.57510 -0.00002 0.00037 -0.00055 -0.00018 2.57492 D12 -1.63311 -0.00001 0.00007 -0.00033 -0.00027 -1.63337 D13 3.02954 0.00001 0.00187 0.00070 0.00257 3.03211 D14 -1.16539 0.00003 0.00195 0.00068 0.00263 -1.16276 D15 0.91797 0.00001 0.00184 0.00071 0.00256 0.92053 D16 0.96012 0.00001 0.00150 0.00114 0.00265 0.96277 D17 3.04838 0.00003 0.00158 0.00113 0.00271 3.05109 D18 -1.15144 0.00001 0.00147 0.00116 0.00263 -1.14881 D19 -1.09806 0.00001 0.00159 0.00101 0.00260 -1.09546 D20 0.99020 0.00002 0.00167 0.00100 0.00267 0.99286 D21 3.07356 0.00001 0.00156 0.00103 0.00259 3.07615 D22 0.53062 -0.00003 0.00051 0.00026 0.00078 0.53140 D23 -1.48054 -0.00001 0.00046 0.00054 0.00100 -1.47954 D24 2.61230 -0.00001 0.00070 0.00079 0.00149 2.61379 D25 -1.47072 0.00001 0.00069 0.00070 0.00139 -1.46934 D26 2.80130 0.00002 0.00063 0.00098 0.00161 2.80291 D27 0.61095 0.00003 0.00087 0.00123 0.00210 0.61306 D28 2.60623 0.00001 0.00067 0.00091 0.00158 2.60781 D29 0.59507 0.00002 0.00061 0.00119 0.00180 0.59687 D30 -1.59528 0.00003 0.00086 0.00144 0.00229 -1.59299 D31 2.95151 0.00005 0.00139 0.00285 0.00424 2.95575 D32 -1.41108 0.00002 0.00110 0.00264 0.00373 -1.40735 D33 0.79661 0.00003 0.00102 0.00261 0.00363 0.80024 D34 -0.03720 -0.00003 0.00070 -0.00002 0.00067 -0.03653 D35 3.03286 0.00001 0.00089 0.00068 0.00157 3.03444 D36 3.01271 -0.00000 -0.00018 -0.00080 -0.00098 3.01173 D37 0.93091 0.00001 -0.00011 -0.00085 -0.00096 0.92995 D38 -1.16339 -0.00000 -0.00017 -0.00086 -0.00103 -1.16442 D39 0.96878 -0.00002 -0.00018 -0.00087 -0.00105 0.96773 D40 -1.11302 -0.00000 -0.00011 -0.00093 -0.00103 -1.11405 D41 3.07587 -0.00001 -0.00016 -0.00094 -0.00110 3.07477 D42 -1.15361 -0.00001 -0.00017 -0.00096 -0.00113 -1.15474 D43 3.04778 0.00001 -0.00009 -0.00102 -0.00111 3.04667 D44 0.95348 -0.00000 -0.00015 -0.00103 -0.00118 0.95230 D45 -2.90271 0.00003 0.00248 0.00105 0.00353 -2.89919 D46 -0.78440 0.00001 0.00233 0.00089 0.00322 -0.78118 D47 1.31564 0.00002 0.00246 0.00108 0.00354 1.31918 D48 -0.32959 0.00002 -0.00075 -0.00018 -0.00092 -0.33052 D49 2.88694 -0.00002 -0.00093 -0.00093 -0.00186 2.88508 D50 1.68985 0.00001 -0.00087 -0.00054 -0.00141 1.68844 D51 -1.37680 -0.00003 -0.00105 -0.00129 -0.00235 -1.37916 D52 -2.43192 0.00003 -0.00070 -0.00044 -0.00114 -2.43306 D53 0.78461 -0.00002 -0.00089 -0.00119 -0.00207 0.78253 D54 2.91269 -0.00003 -0.00286 -0.00154 -0.00441 2.90829 D55 0.97044 -0.00002 -0.00283 -0.00124 -0.00406 0.96638 D56 -1.17672 -0.00004 -0.00315 -0.00168 -0.00483 -1.18155 D57 -2.94328 -0.00001 -0.00023 -0.00087 -0.00110 -2.94438 D58 -0.87749 -0.00001 -0.00017 -0.00070 -0.00087 -0.87836 D59 1.24545 0.00000 -0.00014 -0.00080 -0.00095 1.24450 Item Value Threshold Converged? Maximum Force 0.000120 0.002500 YES RMS Force 0.000029 0.001667 YES Maximum Displacement 0.008578 0.010000 YES RMS Displacement 0.002021 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5387 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4534 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.5222 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5309 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.4204 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0949 -DE/DX = 0.0 ! ! R8 R(3,7) 1.3582 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.5277 -DE/DX = -0.0001 ! ! R10 R(4,9) 1.4212 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0979 -DE/DX = 0.0 ! ! R12 R(5,7) 1.5374 -DE/DX = -0.0001 ! ! R13 R(5,10) 1.423 -DE/DX = 0.0 ! ! R14 R(5,16) 1.0975 -DE/DX = 0.0 ! ! R15 R(6,17) 0.9689 -DE/DX = 0.0 ! ! R16 R(7,11) 1.2045 -DE/DX = 0.0 ! ! R17 R(8,12) 1.4305 -DE/DX = 0.0 ! ! R18 R(8,18) 1.1007 -DE/DX = 0.0 ! ! R19 R(8,19) 1.0973 -DE/DX = 0.0 ! ! R20 R(9,20) 0.973 -DE/DX = 0.0 ! ! R21 R(10,21) 0.9718 -DE/DX = 0.0 ! ! R22 R(12,22) 0.9681 -DE/DX = 0.0 ! ! A1 A(2,1,3) 104.9537 -DE/DX = 0.0 ! ! A2 A(2,1,4) 115.9149 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.9094 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6577 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.7569 -DE/DX = 0.0 ! ! A6 A(4,1,13) 109.3093 -DE/DX = 0.0 ! ! A7 A(1,2,5) 101.4023 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.5178 -DE/DX = 0.0 ! ! A9 A(1,2,14) 111.1618 -DE/DX = 0.0 ! ! A10 A(5,2,6) 109.8667 -DE/DX = 0.0 ! ! A11 A(5,2,14) 112.7117 -DE/DX = 0.0 ! ! A12 A(6,2,14) 112.5641 -DE/DX = 0.0 ! ! A13 A(1,3,7) 110.4419 -DE/DX = 0.0 ! ! A14 A(1,4,8) 112.4284 -DE/DX = 0.0 ! ! A15 A(1,4,9) 105.489 -DE/DX = 0.0 ! ! A16 A(1,4,15) 109.3489 -DE/DX = 0.0 ! ! A17 A(8,4,9) 109.8016 -DE/DX = 0.0 ! ! A18 A(8,4,15) 108.8182 -DE/DX = 0.0 ! ! A19 A(9,4,15) 110.9425 -DE/DX = 0.0 ! ! A20 A(2,5,7) 102.6197 -DE/DX = 0.0 ! ! A21 A(2,5,10) 109.3312 -DE/DX = 0.0 ! ! A22 A(2,5,16) 112.5938 -DE/DX = 0.0 ! ! A23 A(7,5,10) 108.6749 -DE/DX = 0.0 ! ! A24 A(7,5,16) 110.8901 -DE/DX = 0.0 ! ! A25 A(10,5,16) 112.2532 -DE/DX = 0.0 ! ! A26 A(2,6,17) 108.0535 -DE/DX = 0.0 ! ! A27 A(3,7,5) 109.2742 -DE/DX = 0.0 ! ! A28 A(3,7,11) 123.4107 -DE/DX = 0.0 ! ! A29 A(5,7,11) 127.1701 -DE/DX = 0.0 ! ! A30 A(4,8,12) 105.1743 -DE/DX = -0.0001 ! ! A31 A(4,8,18) 109.557 -DE/DX = 0.0 ! ! A32 A(4,8,19) 110.5919 -DE/DX = 0.0 ! ! A33 A(12,8,18) 110.9251 -DE/DX = 0.0 ! ! A34 A(12,8,19) 111.6892 -DE/DX = 0.0 ! ! A35 A(18,8,19) 108.8593 -DE/DX = 0.0 ! ! A36 A(4,9,20) 104.875 -DE/DX = 0.0 ! ! A37 A(5,10,21) 107.3798 -DE/DX = 0.0 ! ! A38 A(8,12,22) 108.4929 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -32.6158 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 83.0521 -DE/DX = 0.0 ! ! D3 D(3,1,2,14) -152.6436 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -153.7398 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -38.072 -DE/DX = 0.0 ! ! D6 D(4,1,2,14) 86.2323 -DE/DX = 0.0 ! ! D7 D(13,1,2,5) 82.5456 -DE/DX = 0.0 ! ! D8 D(13,1,2,6) -161.7865 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) -37.4822 -DE/DX = 0.0 ! ! D10 D(2,1,3,7) 22.3898 -DE/DX = 0.0 ! ! D11 D(4,1,3,7) 147.5424 -DE/DX = 0.0 ! ! D12 D(13,1,3,7) -93.5701 -DE/DX = 0.0 ! ! D13 D(2,1,4,8) 173.5796 -DE/DX = 0.0 ! ! D14 D(2,1,4,9) -66.7718 -DE/DX = 0.0 ! ! D15 D(2,1,4,15) 52.5961 -DE/DX = 0.0 ! ! D16 D(3,1,4,8) 55.0109 -DE/DX = 0.0 ! ! D17 D(3,1,4,9) 174.6594 -DE/DX = 0.0 ! ! D18 D(3,1,4,15) -65.9726 -DE/DX = 0.0 ! ! D19 D(13,1,4,8) -62.9143 -DE/DX = 0.0 ! ! D20 D(13,1,4,9) 56.7342 -DE/DX = 0.0 ! ! D21 D(13,1,4,15) 176.1021 -DE/DX = 0.0 ! ! D22 D(1,2,5,7) 30.4024 -DE/DX = 0.0 ! ! D23 D(1,2,5,10) -84.8287 -DE/DX = 0.0 ! ! D24 D(1,2,5,16) 149.6737 -DE/DX = 0.0 ! ! D25 D(6,2,5,7) -84.2662 -DE/DX = 0.0 ! ! D26 D(6,2,5,10) 160.5027 -DE/DX = 0.0 ! ! D27 D(6,2,5,16) 35.0051 -DE/DX = 0.0 ! ! D28 D(14,2,5,7) 149.3258 -DE/DX = 0.0 ! ! D29 D(14,2,5,10) 34.0947 -DE/DX = 0.0 ! ! D30 D(14,2,5,16) -91.4029 -DE/DX = 0.0 ! ! D31 D(1,2,6,17) 169.109 -DE/DX = 0.0001 ! ! D32 D(5,2,6,17) -80.8489 -DE/DX = 0.0 ! ! D33 D(14,2,6,17) 45.6425 -DE/DX = 0.0 ! ! D34 D(1,3,7,5) -2.1314 -DE/DX = 0.0 ! ! D35 D(1,3,7,11) 173.7703 -DE/DX = 0.0 ! ! D36 D(1,4,8,12) 172.6155 -DE/DX = 0.0 ! ! D37 D(1,4,8,18) 53.3373 -DE/DX = 0.0 ! ! D38 D(1,4,8,19) -66.6571 -DE/DX = 0.0 ! ! D39 D(9,4,8,12) 55.5071 -DE/DX = 0.0 ! ! D40 D(9,4,8,18) -63.7711 -DE/DX = 0.0 ! ! D41 D(9,4,8,19) 176.2345 -DE/DX = 0.0 ! ! D42 D(15,4,8,12) -66.097 -DE/DX = 0.0 ! ! D43 D(15,4,8,18) 174.6248 -DE/DX = 0.0 ! ! D44 D(15,4,8,19) 54.6304 -DE/DX = 0.0 ! ! D45 D(1,4,9,20) -166.3132 -DE/DX = 0.0 ! ! D46 D(8,4,9,20) -44.943 -DE/DX = 0.0 ! ! D47 D(15,4,9,20) 75.3807 -DE/DX = 0.0 ! ! D48 D(2,5,7,3) -18.8843 -DE/DX = 0.0 ! ! D49 D(2,5,7,11) 165.4093 -DE/DX = 0.0 ! ! D50 D(10,5,7,3) 96.8214 -DE/DX = 0.0 ! ! D51 D(10,5,7,11) -78.8851 -DE/DX = 0.0 ! ! D52 D(16,5,7,3) -139.3389 -DE/DX = 0.0 ! ! D53 D(16,5,7,11) 44.9546 -DE/DX = 0.0 ! ! D54 D(2,5,10,21) 166.8849 -DE/DX = 0.0 ! ! D55 D(7,5,10,21) 55.6022 -DE/DX = 0.0 ! ! D56 D(16,5,10,21) -67.4212 -DE/DX = 0.0 ! ! D57 D(4,8,12,22) -168.6377 -DE/DX = 0.0 ! ! D58 D(18,8,12,22) -50.2764 -DE/DX = 0.0 ! ! D59 D(19,8,12,22) 71.3591 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538739 0.000000 3 O 1.453392 2.373650 0.000000 4 C 1.522226 2.594654 2.432697 0.000000 5 C 2.375484 1.530940 2.363580 3.754394 0.000000 6 O 2.402803 1.420375 2.986767 2.799074 2.416440 7 C 2.309923 2.394932 1.358153 3.564533 1.537366 8 C 2.534857 3.938119 2.894772 1.527693 4.831241 9 O 2.343622 2.987123 3.632823 1.421229 4.395243 10 O 3.005270 2.410606 3.135524 4.501463 1.423003 11 O 3.461753 3.561757 2.257628 4.623538 2.460046 12 O 3.728787 4.944852 4.232012 2.350365 6.035285 13 H 1.095781 2.159005 2.069904 2.149659 2.783487 14 H 2.186957 1.094853 3.300370 3.080497 2.199270 15 H 2.151706 2.791500 2.726138 1.097851 3.929050 16 H 3.321677 2.199852 3.215518 4.550636 1.097505 17 H 3.240133 1.951721 3.853151 3.679627 2.742531 18 H 2.729082 4.218361 3.152800 2.161272 5.005804 19 H 2.848094 4.243046 2.631190 2.171890 4.862623 20 H 3.167532 3.912446 4.312620 1.917479 5.313086 21 H 3.695661 3.238165 3.476093 5.215271 1.948227 22 H 4.452683 5.774043 4.825435 3.200020 6.777950 6 7 8 9 10 6 O 0.000000 7 C 3.025710 0.000000 8 C 4.231601 4.239613 0.000000 9 O 3.256206 4.613162 2.413459 0.000000 10 O 3.625318 2.406118 5.436833 4.920430 0.000000 11 O 4.044220 1.204479 5.091261 5.762508 3.105164 12 O 4.977335 5.548558 1.430493 2.699026 6.706326 13 H 3.322637 2.826719 2.796764 2.552969 2.870289 14 H 2.099906 3.334518 4.449586 2.963978 2.540904 15 H 2.425738 3.702301 2.149681 2.083402 4.948033 16 H 2.554288 2.184328 5.712362 5.171001 2.100553 17 H 0.968899 3.664533 5.154166 3.902209 3.849324 18 H 4.823900 4.458772 1.100682 2.700168 5.325251 19 H 4.449363 3.953936 1.097308 3.364650 5.569790 20 H 4.006550 5.403589 2.413838 0.973043 5.872787 21 H 4.342548 2.513888 6.012292 5.772334 0.971842 22 H 5.893928 6.176061 1.965244 3.524753 7.362659 11 12 13 14 15 11 O 0.000000 12 O 6.410532 0.000000 13 H 3.902211 4.019970 0.000000 14 H 4.483354 5.342208 2.382698 0.000000 15 H 4.681148 2.629459 3.055283 3.438583 0.000000 16 H 2.763392 6.841274 3.846251 2.781897 4.510153 17 H 4.608034 5.831340 4.040294 2.269657 3.303719 18 H 5.297157 2.093439 2.540864 4.576800 3.060305 19 H 4.596043 2.100148 3.255244 4.957700 2.458040 20 H 6.508367 2.156139 3.371011 3.920223 2.388868 21 H 2.824851 7.348748 3.561306 3.494709 5.628943 22 H 6.955696 0.968148 4.605675 6.165247 3.548910 16 17 18 19 20 16 H 0.000000 17 H 2.562780 0.000000 18 H 5.999744 5.713439 0.000000 19 H 5.684511 5.414131 1.787850 0.000000 20 H 6.070954 4.651324 2.776247 3.429142 0.000000 21 H 2.387643 4.568514 5.872978 6.001628 6.704969 22 H 7.631101 6.766604 2.287634 2.424272 2.942854 21 22 21 H 0.000000 22 H 7.952654 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153392 -0.088476 0.397092 2 6 0 -0.819472 -1.193098 -0.051309 3 8 0 -0.436777 1.149262 -0.084624 4 6 0 1.580676 -0.209701 -0.118016 5 6 0 -2.162556 -0.462117 0.023322 6 8 0 -0.527997 -1.530800 -1.399815 7 6 0 -1.770941 0.992314 -0.284509 8 6 0 2.435697 1.003711 0.243115 9 8 0 2.110390 -1.373664 0.502052 10 8 0 -2.661236 -0.527730 1.354468 11 8 0 -2.508683 1.898070 -0.577958 12 8 0 3.765785 0.655391 -0.151666 13 1 0 0.165493 -0.048959 1.492094 14 1 0 -0.771161 -2.058014 0.618234 15 1 0 1.565097 -0.319510 -1.210250 16 1 0 -2.887480 -0.836002 -0.710987 17 1 0 -1.019335 -2.336161 -1.620601 18 1 0 2.381752 1.182783 1.327792 19 1 0 2.077839 1.898130 -0.282278 20 1 0 3.070158 -1.322791 0.350170 21 1 0 -3.391595 0.109774 1.422605 22 1 0 4.376614 1.310724 0.215396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6499292 0.5799281 0.5019776 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19702 -19.17240 -19.16573 -19.16213 -19.14282 Alpha occ. eigenvalues -- -19.14270 -10.31743 -10.25827 -10.25663 -10.25588 Alpha occ. eigenvalues -- -10.23962 -10.23801 -1.10995 -1.04557 -1.04243 Alpha occ. eigenvalues -- -1.03779 -1.02535 -1.01020 -0.79376 -0.76839 Alpha occ. eigenvalues -- -0.70433 -0.62834 -0.61097 -0.57893 -0.56840 Alpha occ. eigenvalues -- -0.53907 -0.51554 -0.49708 -0.48332 -0.47499 Alpha occ. eigenvalues -- -0.47107 -0.45343 -0.44064 -0.42257 -0.40024 Alpha occ. eigenvalues -- -0.39328 -0.38815 -0.37353 -0.35897 -0.35135 Alpha occ. eigenvalues -- -0.32643 -0.31297 -0.30317 -0.29076 -0.28591 Alpha occ. eigenvalues -- -0.26964 -0.26100 Alpha virt. eigenvalues -- -0.00683 0.05152 0.05628 0.07610 0.09925 Alpha virt. eigenvalues -- 0.11595 0.13073 0.13738 0.14860 0.16140 Alpha virt. eigenvalues -- 0.17448 0.17715 0.18295 0.19609 0.20300 Alpha virt. eigenvalues -- 0.22026 0.22724 0.25390 0.27222 0.29062 Alpha virt. eigenvalues -- 0.32092 0.35162 0.36604 0.51686 0.52795 Alpha virt. eigenvalues -- 0.53796 0.55068 0.55597 0.57469 0.58855 Alpha virt. eigenvalues -- 0.59423 0.60224 0.61952 0.63166 0.66234 Alpha virt. eigenvalues -- 0.68219 0.69301 0.70201 0.74320 0.77332 Alpha virt. eigenvalues -- 0.78217 0.79532 0.79916 0.81524 0.82573 Alpha virt. eigenvalues -- 0.83352 0.85082 0.86139 0.87927 0.89902 Alpha virt. eigenvalues -- 0.90725 0.91767 0.94531 0.95084 0.96050 Alpha virt. eigenvalues -- 0.98070 0.98459 0.99037 1.02565 1.04541 Alpha virt. eigenvalues -- 1.05211 1.06390 1.07530 1.09491 1.11785 Alpha virt. eigenvalues -- 1.14122 1.16377 1.20056 1.21600 1.28697 Alpha virt. eigenvalues -- 1.31216 1.31762 1.32565 1.34489 1.36832 Alpha virt. eigenvalues -- 1.41487 1.45537 1.49550 1.52778 1.55144 Alpha virt. eigenvalues -- 1.57598 1.59762 1.61567 1.64553 1.66193 Alpha virt. eigenvalues -- 1.68435 1.70214 1.72332 1.73916 1.74422 Alpha virt. eigenvalues -- 1.76788 1.78623 1.80719 1.84628 1.85662 Alpha virt. eigenvalues -- 1.86405 1.89178 1.90991 1.91199 1.93157 Alpha virt. eigenvalues -- 1.94626 1.96813 1.98366 2.02497 2.03288 Alpha virt. eigenvalues -- 2.04498 2.07948 2.09261 2.10289 2.12761 Alpha virt. eigenvalues -- 2.15415 2.18122 2.20136 2.20967 2.27141 Alpha virt. eigenvalues -- 2.31256 2.35367 2.38853 2.42749 2.43592 Alpha virt. eigenvalues -- 2.46790 2.47570 2.48687 2.50212 2.53418 Alpha virt. eigenvalues -- 2.55583 2.57376 2.61743 2.62312 2.68332 Alpha virt. eigenvalues -- 2.71956 2.77081 2.79481 2.83442 2.87462 Alpha virt. eigenvalues -- 2.91606 2.92681 2.93444 3.02005 3.05285 Alpha virt. eigenvalues -- 3.17466 3.68987 3.77069 3.82869 3.91042 Alpha virt. eigenvalues -- 4.11091 4.23471 4.28968 4.39031 4.44435 Alpha virt. eigenvalues -- 4.54676 4.66292 4.71772 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.116461 2 C 0.092474 3 O -0.477514 4 C 0.126242 5 C 0.024079 6 O -0.622822 7 C 0.621743 8 C -0.056744 9 O -0.654506 10 O -0.625255 11 O -0.464294 12 O -0.637716 13 H 0.167324 14 H 0.166684 15 H 0.160452 16 H 0.147988 17 H 0.404794 18 H 0.127279 19 H 0.154454 20 H 0.413374 21 H 0.411067 22 H 0.404436 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.283785 2 C 0.259159 3 O -0.477514 4 C 0.286694 5 C 0.172067 6 O -0.218028 7 C 0.621743 8 C 0.224988 9 O -0.241132 10 O -0.214188 11 O -0.464294 12 O -0.233280 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2262.2628 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0053 Y= -1.3455 Z= 1.0371 Tot= 1.9739 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H10O6\MILO\10-Jan-2007\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\gamma_D_galactonolactone_6218\\0,1\C, 0.3182720032,0.0949369109,-0.2805872684\C,0.2035757815,1.2019558129,0. 781990092\O,-1.0529091785,-0.2893747426,-0.5713001057\C,1.1199724853,- 1.1344116797,0.1233303041\C,-1.1109134353,1.8745652297,0.3776505557\O, 0.0611583849,0.5910435562,2.056340877\C,-1.9071192614,0.7126768614,-0. 2384378933\C,1.0527098105,-2.2442222344,-0.9243539618\O,2.4608287643,- 0.6842524542,0.2624404725\O,-0.8540078496,2.8391545248,-0.6365009022\O ,-3.0866415657,0.6866675261,-0.4809658666\O,1.984530802,-3.2348289846, -0.4808238636\H,0.7463313835,0.5225859358,-1.1941615144\H,1.0589062331 ,1.883879115,0.7362346626\H,0.7355765333,-1.5226059857,1.0756019244\H, -1.6455268269,2.3044860109,1.2343145203\H,0.1633183312,1.278118644,2.7 318090805\H,1.3443831741,-1.8419255743,-1.9064871904\H,0.0346518931,-2 .6476240276,-0.9944226545\H,2.9946261164,-1.4969749656,0.2992450177\H, -1.7106220081,3.0945888664,-1.0178710722\H,2.1156960097,-3.8748088295, -1.1953386337\\Version=IA64L-G03RevC.02\State=1-A\HF=-685.9515218\RMSD =4.914e-09\RMSF=5.346e-05\Dipole=0.7622058,0.140752,-0.0483554\PG=C01 [X(C6H10O6)]\\@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 16 minutes 4.4 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 08:38:54 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-32245.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 779. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 10-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ----------------------------- gamma_D_galactonolactone_6218 ----------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.3182720032,0.0949369109,-0.2805872684 C,0,0.2035757815,1.2019558129,0.781990092 O,0,-1.0529091785,-0.2893747426,-0.5713001057 C,0,1.1199724853,-1.1344116797,0.1233303041 C,0,-1.1109134353,1.8745652297,0.3776505557 O,0,0.0611583849,0.5910435562,2.056340877 C,0,-1.9071192614,0.7126768614,-0.2384378933 C,0,1.0527098105,-2.2442222344,-0.9243539618 O,0,2.4608287643,-0.6842524542,0.2624404725 O,0,-0.8540078496,2.8391545248,-0.6365009022 O,0,-3.0866415657,0.6866675261,-0.4809658666 O,0,1.984530802,-3.2348289846,-0.4808238636 H,0,0.7463313835,0.5225859358,-1.1941615144 H,0,1.0589062331,1.883879115,0.7362346626 H,0,0.7355765333,-1.5226059857,1.0756019244 H,0,-1.6455268269,2.3044860109,1.2343145203 H,0,0.1633183312,1.278118644,2.7318090805 H,0,1.3443831741,-1.8419255743,-1.9064871904 H,0,0.0346518931,-2.6476240276,-0.9944226545 H,0,2.9946261164,-1.4969749656,0.2992450177 H,0,-1.7106220081,3.0945888664,-1.0178710722 H,0,2.1156960097,-3.8748088295,-1.1953386337 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538739 0.000000 3 O 1.453392 2.373650 0.000000 4 C 1.522226 2.594654 2.432697 0.000000 5 C 2.375484 1.530940 2.363580 3.754394 0.000000 6 O 2.402803 1.420375 2.986767 2.799074 2.416440 7 C 2.309923 2.394932 1.358153 3.564533 1.537366 8 C 2.534857 3.938119 2.894772 1.527693 4.831241 9 O 2.343622 2.987123 3.632823 1.421229 4.395243 10 O 3.005270 2.410606 3.135524 4.501463 1.423003 11 O 3.461753 3.561757 2.257628 4.623538 2.460046 12 O 3.728787 4.944852 4.232012 2.350365 6.035285 13 H 1.095781 2.159005 2.069904 2.149659 2.783487 14 H 2.186957 1.094853 3.300370 3.080497 2.199270 15 H 2.151706 2.791500 2.726138 1.097851 3.929050 16 H 3.321677 2.199852 3.215518 4.550636 1.097505 17 H 3.240133 1.951721 3.853151 3.679627 2.742531 18 H 2.729082 4.218361 3.152800 2.161272 5.005804 19 H 2.848094 4.243046 2.631190 2.171890 4.862623 20 H 3.167532 3.912446 4.312620 1.917479 5.313086 21 H 3.695661 3.238165 3.476093 5.215271 1.948227 22 H 4.452683 5.774043 4.825435 3.200020 6.777950 6 7 8 9 10 6 O 0.000000 7 C 3.025710 0.000000 8 C 4.231601 4.239613 0.000000 9 O 3.256206 4.613162 2.413459 0.000000 10 O 3.625318 2.406118 5.436833 4.920430 0.000000 11 O 4.044220 1.204479 5.091261 5.762508 3.105164 12 O 4.977335 5.548558 1.430493 2.699026 6.706326 13 H 3.322637 2.826719 2.796764 2.552969 2.870289 14 H 2.099906 3.334518 4.449586 2.963978 2.540904 15 H 2.425738 3.702301 2.149681 2.083402 4.948033 16 H 2.554288 2.184328 5.712362 5.171001 2.100553 17 H 0.968899 3.664533 5.154166 3.902209 3.849324 18 H 4.823900 4.458772 1.100682 2.700168 5.325251 19 H 4.449363 3.953936 1.097308 3.364650 5.569790 20 H 4.006550 5.403589 2.413838 0.973043 5.872787 21 H 4.342548 2.513888 6.012292 5.772334 0.971842 22 H 5.893928 6.176061 1.965244 3.524753 7.362659 11 12 13 14 15 11 O 0.000000 12 O 6.410532 0.000000 13 H 3.902211 4.019970 0.000000 14 H 4.483354 5.342208 2.382698 0.000000 15 H 4.681148 2.629459 3.055283 3.438583 0.000000 16 H 2.763392 6.841274 3.846251 2.781897 4.510153 17 H 4.608034 5.831340 4.040294 2.269657 3.303719 18 H 5.297157 2.093439 2.540864 4.576800 3.060305 19 H 4.596043 2.100148 3.255244 4.957700 2.458040 20 H 6.508367 2.156139 3.371011 3.920223 2.388868 21 H 2.824851 7.348748 3.561306 3.494709 5.628943 22 H 6.955696 0.968148 4.605675 6.165247 3.548910 16 17 18 19 20 16 H 0.000000 17 H 2.562780 0.000000 18 H 5.999744 5.713439 0.000000 19 H 5.684511 5.414131 1.787850 0.000000 20 H 6.070954 4.651324 2.776247 3.429142 0.000000 21 H 2.387643 4.568514 5.872978 6.001628 6.704969 22 H 7.631101 6.766604 2.287634 2.424272 2.942854 21 22 21 H 0.000000 22 H 7.952654 0.000000 Framework group C1[X(C6H10O6)] Deg. of freedom 60 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.153392 -0.088476 0.397092 2 6 0 -0.819472 -1.193098 -0.051309 3 8 0 -0.436777 1.149262 -0.084624 4 6 0 1.580676 -0.209701 -0.118016 5 6 0 -2.162556 -0.462117 0.023322 6 8 0 -0.527997 -1.530800 -1.399815 7 6 0 -1.770941 0.992314 -0.284509 8 6 0 2.435697 1.003711 0.243115 9 8 0 2.110390 -1.373664 0.502052 10 8 0 -2.661236 -0.527730 1.354468 11 8 0 -2.508683 1.898070 -0.577958 12 8 0 3.765785 0.655391 -0.151666 13 1 0 0.165493 -0.048959 1.492094 14 1 0 -0.771161 -2.058014 0.618234 15 1 0 1.565097 -0.319510 -1.210250 16 1 0 -2.887480 -0.836002 -0.710987 17 1 0 -1.019335 -2.336161 -1.620601 18 1 0 2.381752 1.182783 1.327792 19 1 0 2.077839 1.898130 -0.282278 20 1 0 3.070158 -1.322791 0.350170 21 1 0 -3.391595 0.109774 1.422605 22 1 0 4.376614 1.310724 0.215396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6499292 0.5799281 0.5019776 158 basis functions, 240 primitive gaussians, 158 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 786.7082281327 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) SCF Done: E(RPBE+HF-PBE) = -681.508449948 A.U. after 12 cycles Convg = 0.4625D-08 -V/T = 2.0074 S**2 = 0.0000 NROrb= 158 NOA= 47 NOB= 47 NVA= 111 NVB= 111 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 = 128.7883 Anisotropy = 46.8737 XX= 136.2575 YX= -16.7669 ZX= 4.3135 XY= -12.8363 YY= 145.5597 ZY= -11.3103 XZ= 9.3141 YZ= -13.7843 ZZ= 104.5478 Eigenvalues: 100.7983 125.5293 160.0375 2 C Isotropic = 137.8713 Anisotropy = 31.6632 XX= 139.5187 YX= -7.5605 ZX= -10.9564 XY= -6.3056 YY= 124.6343 ZY= 4.4690 XZ= -7.0259 YZ= 15.2802 ZZ= 149.4608 Eigenvalues: 120.3632 134.2706 158.9801 3 O Isotropic = 155.8086 Anisotropy = 180.7873 XX= 221.2508 YX= 148.5500 ZX= -36.5097 XY= 76.2925 YY= 24.9423 ZY= 64.0286 XZ= 11.3712 YZ= 54.9889 ZZ= 221.2325 Eigenvalues: -39.6856 230.7778 276.3334 4 C Isotropic = 145.3714 Anisotropy = 42.3192 XX= 145.5205 YX= -20.6488 ZX= 10.3894 XY= -8.5082 YY= 160.7160 ZY= -12.9178 XZ= 0.9630 YZ= -11.2079 ZZ= 129.8777 Eigenvalues: 125.6918 136.8381 173.5842 5 C Isotropic = 136.3379 Anisotropy = 25.0997 XX= 140.0806 YX= -2.9609 ZX= -9.8954 XY= -11.8681 YY= 124.5860 ZY= 9.9415 XZ= -7.4029 YZ= -2.8543 ZZ= 144.3471 Eigenvalues: 121.6094 134.3333 153.0710 6 O Isotropic = 312.7071 Anisotropy = 77.5764 XX= 325.9271 YX= 35.6902 ZX= 26.9115 XY= 28.1521 YY= 319.3609 ZY= 29.9505 XZ= 1.5892 YZ= 16.6514 ZZ= 292.8333 Eigenvalues: 278.7281 294.9685 364.4247 7 C Isotropic = 48.3279 Anisotropy = 75.3437 XX= 10.5588 YX= -69.7501 ZX= -3.1948 XY= -56.8644 YY= 52.6740 ZY= -0.7070 XZ= -10.3332 YZ= -4.3263 ZZ= 81.7509 Eigenvalues: -35.5141 81.9407 98.5570 8 C Isotropic = 144.4738 Anisotropy = 45.4414 XX= 171.7232 YX= 3.5836 ZX= -14.0790 XY= -1.6751 YY= 133.3015 ZY= 5.2426 XZ= -9.6699 YZ= -1.0339 ZZ= 128.3968 Eigenvalues: 124.7502 133.9032 174.7681 9 O Isotropic = 325.1597 Anisotropy = 33.9140 XX= 343.7335 YX= -5.0328 ZX= 9.7867 XY= 19.1168 YY= 302.4728 ZY= 4.3607 XZ= 7.0615 YZ= -22.7929 ZZ= 329.2728 Eigenvalues: 297.7180 329.9921 347.7690 10 O Isotropic = 310.4227 Anisotropy = 81.4829 XX= 308.4978 YX= -35.7302 ZX= -21.4291 XY= -44.2331 YY= 334.9082 ZY= 14.3492 XZ= -8.0280 YZ= -14.9470 ZZ= 287.8621 Eigenvalues: 270.6716 295.8518 364.7446 11 O Isotropic = -57.2865 Anisotropy = 601.2876 XX= -281.0881 YX= 35.4082 ZX= -118.1062 XY= 48.6478 YY= -190.3768 ZY= 109.2043 XZ= -125.0975 YZ= 114.8001 ZZ= 299.6056 Eigenvalues: -336.2544 -179.1770 343.5720 12 O Isotropic = 331.4260 Anisotropy = 89.1028 XX= 332.8945 YX= 31.8365 ZX= 11.4506 XY= 62.8932 YY= 334.5669 ZY= 19.9374 XZ= 8.3759 YZ= 29.9678 ZZ= 326.8167 Eigenvalues: 283.4348 320.0154 390.8279 13 H Isotropic = 27.6802 Anisotropy = 4.2838 XX= 28.0886 YX= 0.6159 ZX= -0.2770 XY= -0.4022 YY= 24.6033 ZY= -0.4307 XZ= 1.6062 YZ= -0.0346 ZZ= 30.3486 Eigenvalues: 24.5887 27.9157 30.5360 14 H Isotropic = 27.5644 Anisotropy = 6.4701 XX= 25.5420 YX= 0.4021 ZX= -0.8287 XY= 0.8052 YY= 29.2481 ZY= -2.4416 XZ= -0.9692 YZ= -3.6787 ZZ= 27.9031 Eigenvalues: 25.0878 25.7276 31.8778 15 H Isotropic = 27.2426 Anisotropy = 5.2804 XX= 27.3446 YX= 1.9308 ZX= 1.8413 XY= 1.2048 YY= 24.0242 ZY= -1.2463 XZ= 0.5027 YZ= 0.3960 ZZ= 30.3589 Eigenvalues: 23.3011 27.6637 30.7628 16 H Isotropic = 28.3377 Anisotropy = 6.3197 XX= 29.9083 YX= 0.4453 ZX= 1.5242 XY= 1.9864 YY= 25.2156 ZY= 1.3800 XZ= 2.2133 YZ= 2.9272 ZZ= 29.8891 Eigenvalues: 24.3321 28.1301 32.5508 17 H Isotropic = 32.2274 Anisotropy = 20.5380 XX= 28.7830 YX= 7.6675 ZX= 1.3937 XY= 7.0996 YY= 37.8121 ZY= 7.8300 XZ= 1.7870 YZ= 8.3793 ZZ= 30.0870 Eigenvalues: 22.9431 27.8196 45.9194 18 H Isotropic = 28.4151 Anisotropy = 6.3111 XX= 30.0618 YX= 0.2203 ZX= -2.5040 XY= 0.3795 YY= 25.6441 ZY= 4.2274 XZ= -0.8786 YZ= 3.5581 ZZ= 29.5394 Eigenvalues: 23.0473 29.5755 32.6225 19 H Isotropic = 27.8716 Anisotropy = 6.3031 XX= 30.1935 YX= -1.8029 ZX= 0.7070 XY= 0.0407 YY= 30.8290 ZY= -2.6161 XZ= -0.5606 YZ= -2.9311 ZZ= 22.5924 Eigenvalues: 21.7413 29.7999 32.0737 20 H Isotropic = 30.1955 Anisotropy = 20.0464 XX= 43.2111 YX= -1.9797 ZX= -2.2231 XY= -1.5651 YY= 28.5795 ZY= -3.1010 XZ= -1.9503 YZ= -0.9889 ZZ= 18.7960 Eigenvalues: 18.1555 28.8714 43.5598 21 H Isotropic = 31.9761 Anisotropy = 19.7118 XX= 36.9710 YX= -8.5867 ZX= -5.5457 XY= -9.7248 YY= 30.8419 ZY= 0.8921 XZ= -5.7012 YZ= 0.9290 ZZ= 28.1153 Eigenvalues: 22.6977 28.1132 45.1173 22 H Isotropic = 32.4466 Anisotropy = 21.7513 XX= 39.0611 YX= 9.1355 ZX= 3.3762 XY= 8.3825 YY= 32.6936 ZY= 5.6169 XZ= 3.6169 YZ= 5.5541 ZZ= 25.5850 Eigenvalues: 22.3882 28.0041 46.9475 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17126 -19.13059 -19.12432 -19.11931 -19.11424 Alpha occ. eigenvalues -- -19.09729 -10.30844 -10.24815 -10.24720 -10.24596 Alpha occ. eigenvalues -- -10.22523 -10.22376 -1.15441 -1.08069 -1.07224 Alpha occ. eigenvalues -- -1.06479 -1.06013 -1.03309 -0.82092 -0.79509 Alpha occ. eigenvalues -- -0.72663 -0.64821 -0.62741 -0.59564 -0.58366 Alpha occ. eigenvalues -- -0.55005 -0.52506 -0.50572 -0.49612 -0.48758 Alpha occ. eigenvalues -- -0.48339 -0.46510 -0.44636 -0.43029 -0.41180 Alpha occ. eigenvalues -- -0.39569 -0.39044 -0.36866 -0.35296 -0.34596 Alpha occ. eigenvalues -- -0.32267 -0.31495 -0.30281 -0.28745 -0.28083 Alpha occ. eigenvalues -- -0.26491 -0.25841 Alpha virt. eigenvalues -- 0.00586 0.08514 0.09375 0.11748 0.13153 Alpha virt. eigenvalues -- 0.15171 0.16521 0.17330 0.18049 0.19832 Alpha virt. eigenvalues -- 0.20307 0.20711 0.21839 0.23064 0.23756 Alpha virt. eigenvalues -- 0.24879 0.26292 0.28300 0.31375 0.32908 Alpha virt. eigenvalues -- 0.35355 0.39204 0.43681 0.68744 0.70135 Alpha virt. eigenvalues -- 0.71995 0.72869 0.74718 0.75363 0.76142 Alpha virt. eigenvalues -- 0.77184 0.78407 0.80668 0.81376 0.83741 Alpha virt. eigenvalues -- 0.85989 0.89548 0.93100 0.94416 0.96968 Alpha virt. eigenvalues -- 1.00673 1.01393 1.03583 1.04116 1.05545 Alpha virt. eigenvalues -- 1.06311 1.06811 1.10929 1.14881 1.17264 Alpha virt. eigenvalues -- 1.28519 1.36220 1.48063 1.51877 1.53249 Alpha virt. eigenvalues -- 1.56850 1.58761 1.59774 1.60539 1.61241 Alpha virt. eigenvalues -- 1.61596 1.63885 1.66191 1.66503 1.68577 Alpha virt. eigenvalues -- 1.71566 1.72671 1.74935 1.78438 1.81539 Alpha virt. eigenvalues -- 1.90391 1.95660 2.00039 2.02347 2.06023 Alpha virt. eigenvalues -- 2.08287 2.09081 2.10509 2.12090 2.14718 Alpha virt. eigenvalues -- 2.17815 2.19146 2.21506 2.23521 2.24872 Alpha virt. eigenvalues -- 2.28778 2.34419 2.37307 2.40583 2.45360 Alpha virt. eigenvalues -- 2.46632 2.49207 2.54423 2.54781 2.60434 Alpha virt. eigenvalues -- 2.62850 2.65130 2.68031 2.69375 2.72446 Alpha virt. eigenvalues -- 2.79218 2.80856 2.82207 2.84703 2.86419 Alpha virt. eigenvalues -- 3.23129 3.29481 3.29960 3.36074 3.40009 Alpha virt. eigenvalues -- 3.59079 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.080551 2 C 0.052081 3 O -0.529067 4 C 0.030856 5 C -0.051324 6 O -0.465364 7 C 0.719093 8 C -0.026808 9 O -0.493948 10 O -0.462846 11 O -0.489726 12 O -0.495365 13 H 0.205747 14 H 0.194283 15 H 0.189381 16 H 0.175094 17 H 0.265776 18 H 0.134700 19 H 0.160109 20 H 0.267317 21 H 0.272220 22 H 0.267239 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.286298 2 C 0.246364 3 O -0.529067 4 C 0.220237 5 C 0.123770 6 O -0.199588 7 C 0.719093 8 C 0.268001 9 O -0.226631 10 O -0.190626 11 O -0.489726 12 O -0.228125 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2261.1759 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7875 Y= -1.3570 Z= 1.1057 Tot= 1.9194 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H10O6\MILO\10-Jan-2007\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\gamma_D_galactonolacto ne_6218\\0,1\C,0,0.3182720032,0.0949369109,-0.2805872684\C,0,0.2035757 815,1.2019558129,0.781990092\O,0,-1.0529091785,-0.2893747426,-0.571300 1057\C,0,1.1199724853,-1.1344116797,0.1233303041\C,0,-1.1109134353,1.8 745652297,0.3776505557\O,0,0.0611583849,0.5910435562,2.056340877\C,0,- 1.9071192614,0.7126768614,-0.2384378933\C,0,1.0527098105,-2.2442222344 ,-0.9243539618\O,0,2.4608287643,-0.6842524542,0.2624404725\O,0,-0.8540 078496,2.8391545248,-0.6365009022\O,0,-3.0866415657,0.6866675261,-0.48 09658666\O,0,1.984530802,-3.2348289846,-0.4808238636\H,0,0.7463313835, 0.5225859358,-1.1941615144\H,0,1.0589062331,1.883879115,0.7362346626\H ,0,0.7355765333,-1.5226059857,1.0756019244\H,0,-1.6455268269,2.3044860 109,1.2343145203\H,0,0.1633183312,1.278118644,2.7318090805\H,0,1.34438 31741,-1.8419255743,-1.9064871904\H,0,0.0346518931,-2.6476240276,-0.99 44226545\H,0,2.9946261164,-1.4969749656,0.2992450177\H,0,-1.7106220081 ,3.0945888664,-1.0178710722\H,0,2.1156960097,-3.8748088295,-1.19533863 37\\Version=IA64L-G03RevC.02\State=1-A\HF=-681.5084499\RMSD=4.625e-09\ Dipole=0.720009,0.2189081,-0.0625942\PG=C01 [X(C6H10O6)]\\@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 1 minutes 1.1 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 10 08:39:57 2007.